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  • 1.
    Alves Machado Filho, Manoel
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering. Universidade Maurício de Nassau − UNINASSAU − Unidade Vitória da Conquista, 45020-750Vitória da Conquista, Bahia, Brazil.
    Hsiao, Ching-Lien
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    dos Santos, Renato Batista
    Instituto Federal de Educação, Ciência e Tecnologia Baiano, 46880-000Itaberaba, Bahia, Brazil.
    Hultman, Lars
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Birch, Jens
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Gueorguiev, Gueorgui Kostov
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Self-Induced Core–Shell InAlN Nanorods: Formation and Stability Unraveled by Ab Initio Simulations2023In: ACS Nanoscience Au, E-ISSN 2694-2496, Vol. 3, no 1, p. 84-93Article in journal (Refereed)
    Abstract [en]

    By addressing precursor prevalence and energetics using the DFT-based synthetic growth concept (SGC), the formation mechanism of self-induced InAlN core–shell nanorods (NRs) synthesized by reactive magnetron sputter epitaxy (MSE) is explored. The characteristics of In- and Al-containing precursor species are evaluated considering the thermal conditions at a typical NR growth temperature of around 700 °C. The cohesive and dissociation energies of In-containing precursors are consistently lower than those of their Al-containing counterparts, indicating that In-containing precursors are more weakly bonded and more prone to dissociation. Therefore, In-containing species are expected to exhibit lower abundance in the NR growth environment. At increased growth temperatures, the depletion of In-based precursors is even more pronounced. A distinctive imbalance in the incorporation of Al- and In-containing precursor species (namely, AlN/AlN+, AlN2/AlN2+, Al2N2/Al2N2+, and Al2/Al2+ vs InN/InN+, InN2/InN2+, In2N2/In2N2+, and In2/In2+) is found at the growing edge of the NR side surfaces, which correlates well with the experimentally obtained core–shell structure as well as with the distinctive In-rich core and vice versa for the Al-rich shell. The performed modeling indicates that the formation of the core–shell structure is substantially driven by the precursors’ abundance and their preferential bonding onto the growing edge of the nanoclusters/islands initiated by phase separation from the beginning of the NR growth. The cohesive energies and the band gaps of the NRs show decreasing trends with an increment in the In concentration of the NRs’ core and with an increment in the overall thickness (diameter) of the NRs. These results reveal the energy and electronic reasons behind the limited growth (up to ∼25% of In atoms of all metal atoms, i.e., InxAl1–xN, x ∼ 0.25) in the NR core and may be qualitatively perceived as a limiting factor for the thickness of the grown NRs (typically <50 nm).

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  • 2.
    Bairagi, Samiran
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Chang, Jui-Che
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Tarntair, Fu-Gow
    National Yang Ming Chiao Tung University, Hsinchu, 30010, Taiwan.
    Wu, Wan-Yu
    National United University, Miaoli, 36063, Taiwan.
    Gueorguiev, Gueorgui Kostov
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    de Almeida, Edward Ferraz
    Federal University of the West of Bahia, Brazil.
    Magnusson, Roger
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Lin, Kun-Lin
    Taiwan Semiconductor Research Institute (TSRI), Taiwan.
    Hsu, Shao-Hui
    Taiwan Semiconductor Research Institute (TSRI), Taiwan.
    Shieh, Jia-Min
    Taiwan Semiconductor Research Institute (TSRI), Taiwan.
    Birch, Jens
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Horng, Ray-Hua
    National Yang Ming Chiao Tung University, Hsinchu, 30010, Taiwan.
    Järrendahl, Kenneth
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Hsiao, Ching-Lien
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Formation of quaternary Zn(AlxGa1−x)2O4 epilayers driven by thermally induced interdiffusion between spinel ZnGa2O4 epilayer and Al2O3 substrate2023In: Materials Today Advances, ISSN 2590-0498, Vol. 20, article id 100422Article in journal (Refereed)
    Abstract [en]

    Zinc aluminogallate, Zn(AlxGa1−x)2O4 (ZAGO), a single-phase spinel structure, offers considerable potential for high-performance electronic devices due to its expansive compositional miscibility range between aluminum (Al) and gallium (Ga). Direct growth of high-quality ZAGO epilayers however remains problematic due to the high volatility of zinc (Zn). This work highlights a novel synthesis process for high-quality epitaxial quaternary ZAGO thin films on sapphire substrates, achieved through thermal annealing of a ZnGa2O4 (ZGO) epilayer on sapphire in an ambient air setting. In-situ annealing x-ray diffraction measurements show that the incorporation of Al in the ZGO epilayer commenced at 850 °C. The Al content (x) in ZAGO epilayer gradually increased up to around 0.45 as the annealing temperature was raised to 1100 °C, which was confirmed by transmission electron microscopy (TEM) and energy dispersive x-ray spectroscopy. X-ray rocking curve measurement revealed a small full width at half maximum value of 0.72 °, indicating the crystal quality preservation of the ZAGO epilayer with a high Al content. However, an epitaxial intermediate �–(AlxGa1−x)2O3 layer (� - AGO) was formed between the ZAGO and sapphire substrate. This is believed to be a consequence of the interdiffusion of Al and Ga between the ZGO thin film and sapphire substrate. Using density functional theory, the substitution cost of Ga in sapphire was determined to be about 0.5 eV lower than substitution cost of Al in ZGO. Motivated by this energetically favorable substitution, a formation mechanism of the ZAGO and AGO layers was proposed. Spectroscopic ellipsometry studies revealed an increase in total thickness of the film from 105.07 nm (ZGO) to 147.97 nm (ZAGO/AGO) after annealing to 1100 °C, which were corroborated using TEM. Furthermore, an observed increase in the direct (indirect) optical bandgap from 5.06 eV (4.7 eV) to 5.72 eV (5.45 eV) with an increasing Al content in the ZAGO layer further underpins the formation of a quaternary ZAGO alloy with a tunable composition.

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  • 3.
    Bakoglidis, Konstantinos
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering. Univ Manchester, England.
    Palisaitis, Justinas
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    dos Santos, Renato B.
    Univ Fed Bahia, Brazil.
    Rivelino, Roberto
    Univ Fed Bahia, Brazil.
    Persson, Per O A
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Gueorguiev, Gueorgui Kostov
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Hultman, Lars
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Self-Healing in Carbon Nitride Evidenced As Material Inflation and Superlubric Behavior2018In: ACS Applied Materials and Interfaces, ISSN 1944-8244, E-ISSN 1944-8252, Vol. 10, no 19, p. 16238-16243Article in journal (Refereed)
    Abstract [en]

    All known materials wear under extended mechanical contacting. Superlubricity may present solutions, but is an expressed mystery in C-based materials. We report negative wear of carbon nitride films; a wear-less condition with mechanically induced material inflation at the nanoscale and friction coefficient approaching ultralow values (0.06). Superlubricity in carbon nitride is expressed as C-N bond breaking for reduced coupling between graphitic-like sheets and eventual N-2 desorption. The transforming surface layer acts as a solid lubricant, whereas the film bulk retains its high elasticity. The present findings offer new means for materials design at the atomic level, and for property optimization in wear-critical applications like magnetic reading devices or nanomachines.

  • 4.
    Batista dos Santos, Renato
    et al.
    Institute Federal Baiano, Brazil.
    de Brito Mota, Fernando
    University of Federal Bahia, Brazil.
    Rivelino, Roberto
    University of Federal Bahia, Brazil.
    Gueorguiev, Gueorgui Kostov
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Electric-Field Control of Spin-Polarization and Semiconductor-to-Metal Transition in Carbon-Atom-Chain Devices2017In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 121, no 46, p. 26125-26132Article in journal (Refereed)
    Abstract [en]

    We propose hybrid molecular systems containing small carbon atomic chains interconnected by graphene-like flakes, theoretically predicted as true energy minima, as low-dimensional structures that may be useful in electronic devices at the limit of the atomic miniaturization. The effects of an external electric field applied along the direction of the carbon chains indicate that it is possible to control energy gap and spin polarization with sufficiently high strength, within the limit of the structural restoring of the systems. In this sense, by applying electric fields with magnitudes in the 1-5 V/nm range, we obtain semiconductor-to-metallic transitions for all odd-numbered carbon-chain systems proposed here. Furthermore, high-spin-to-low-spin transitions are determined for these systems as a function of the electric-field magnitude. In the case of the even-numbered carbon-chain systems, the overall electric field effect is pushing electron density near the Fermi level, leading to a gapless or metallic regime at 3.0 V/nm. An electric-field control of the spin-polarization of these latter systems is only achieved by doping the extremities of the graphene-like terminations with sulfur atoms. This finding, however, is beneficial for applications of these systems in spin controlled carbon-based devices connected by gold electrodes, even in the presence of a weak spin-orbit coupling.

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  • 5.
    Broitman, E.
    et al.
    Carnegie Mellon Univ, Dept Chem Engn, Pittsburgh, PA 15213 USA.
    Furlan, Andrej
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Kostov Gueorguiev, Gueorgui
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Czigany, Zs.
    Res Inst Tech Phys and Mat Sci, H-1525 Budapest, Hungary.
    Tarditi, A M
    Univ Nacl Litoral, RA-3000 Santa Fe, Argentina.
    Gellman, A J
    Carnegie Mellon Univ, Dept Chem Engn, Pittsburgh, PA 15213 USA.
    Stafström, Sven
    Linköping University, Department of Physics, Chemistry and Biology, Computational Physics . Linköping University, The Institute of Technology.
    Hultman, Lars
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Water adsorption on phosphorous-carbide thin films2009In: Surface & Coatings Technology, ISSN 0257-8972, E-ISSN 1879-3347, Vol. 204, no 6-7, p. 1035-1039Article in journal (Refereed)
    Abstract [en]

    Amorphous phosphorous-carbide films have been considered as a new tribological coating material with unique electrical properties. However, such CPx films have not found practical use until now because they tend to oxidize/hydrolyze rapidly when in contact with air. Recently, we demonstrated that CPx thin films with a fullerene-like structure can be deposited by magnetron sputtering, whereby the structural incorporation of P atoms induces the formation of strongly bent and inter-linked graphene planes. Here, we compare the uptake of water in fullerene-like phosphorous-carbide (FL-CPx) thin films with that in amorphous phosphorous-carbide (a-CPx), and amorphous carbon (a-C) thin films. Films of each material were deposited on quartz crystal substrates by reactive DC magnetron sputtering to a thickness in the range 100-300 nm. The film microstructure was characterized by X-ray photoelectron spectroscopy, and high resolution transmission electron microscopy. A quartz crystal microbalance placed in a vacuum chamber was used to measure their water adsorption. Measurements indicate that FL-CPx films adsorbed less water than the a-CPx and a-C ones. To provide additional insight into the atomic structure of defects in the FL-CPx and a-CPx compounds, we performed first-principles calculations within the framework of density functional theory. Cohesive energy comparison reveals that the energy cost formation for dangling bonds in different configurations is considerably higher in FL-CPx than for the amorphous films. Thus, the modeling confirms the experimental results that dangling bonds are less likely in FL-CPx than in a-CPx and a-C films.

  • 6.
    Broitman, E
    et al.
    Carnegie Mellon University.
    Kostov Gueorguiev, Gueorgui
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Furlan, Andrej
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Son, Tien Nguyen
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Gellman, A J
    Carnegie Mellon University.
    Stafström, Sven
    Linköping University, Department of Physics, Chemistry and Biology, Computational Physics . Linköping University, The Institute of Technology.
    Hultman , Lars
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Water adsorption on fullerene-like carbon nitride overcoats2008In: Thin Solid Films, ISSN 0040-6090, E-ISSN 1879-2731, Vol. 517, no 3, p. 1106-1110Article in journal (Refereed)
    Abstract [en]

    Humidity influences the tribological performance of the head-disk interface in magnetic data storage devices. In this work we compare the uptake of water of amorphous carbon nitride (a-CNx) films, widely used as protective overcoats in computer disk drive systems, with fullerene-like carbon nitride (FL-CNx) and amorphous carbon (a-C) films. Films with thickness in the range 10-300 run were deposited on quartz crystal substrates by reactive DC magnetron sputtering. A quartz crystal microbalance placed in a vacuum chamber was used to measure the water adsorption. Electron paramagnetic resonance (EPR) has been used to correlate water adsorption with film microstructure and surface defects (dangling bonds). Measurements indicate that the amount of adsorbed water is highest for the pure a-C films and that the FL-CNx films adsorbed less than a-CNx. EPR data correlate the lower water adsorption on FL-CNx films with a possible lack of dangling bonds on the film surface. To provide additional insight into the atomic structure of defects in the FL-CNx, a-CNx and a-C compounds, we performed first-principles calculations within the framework of Density Functional Theory. Emphasis was put on the energy cost for formation of vacancy defects and dangling bonds in relaxed systems. Cohesive energy comparison reveals that the energy cost formation for dangling bonds in different configurations is considerably higher in FL-CNx than for the amorphous films. These simulations thus confirm the experimental results showing that dangling bonds are much less likely in FL-CNx than in a-CNx and a-C films.

  • 7.
    Chang, Jui-Che
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Birch, Jens
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Kostov Gueorguiev, Gueorgui
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Bakhit, Babak
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Greczynski, Grzegorz
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Eriksson, Fredrik
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Sandström, Per
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Hultman, Lars
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Hsiao, Ching-Lien
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Domain epitaxial growth of Ta3N5 film on c-plane sapphire substrate2022In: Surface & Coatings Technology, ISSN 0257-8972, E-ISSN 1879-3347, Vol. 443, article id 128581Article in journal (Refereed)
    Abstract [en]

    Tritantalum pentanitride (Ta3N5) semiconductor is a promising material for photoelectrolysis of water with high efficiency. Ta3N5 is a metastable phase in the complex system of TaN binary compounds. Growing stabilized single-crystal Ta3N5 films is correspondingly challenging. Here, we demonstrate the growth of a nearly single-crystal Ta3N5 film with epitaxial domains on c-plane sapphire substrate, Al2O3(0001), by magnetron sputter epitaxy. Introduction of a small amount ~2% of O2 into the reactive sputtering gas mixed with N2 and Ar facilitates the formation of a Ta3N5 phase in the film dominated by metallic TaN. In addition, we indicate that a single-phase polycrystalline Ta3N5 film can be obtained with the assistance of a Ta2O5 seed layer. With controlling thickness of the seed layer smaller than 10 nm and annealing at 1000 °C, a crystalline β phase Ta2O5 was formed, which promotes the domain epitaxial growth of Ta3N5 films on Al2O3(0001). The mechanism behind the stabilization of the orthorhombic Ta3N5 structure resides in its stacking with the ultrathin seed layer of orthorhombic β-Ta2O5, which is energetically beneficial and reduces the lattice mismatch with the substrate.

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  • 8.
    de Almeida Jr, Edward Ferraz
    et al.
    Fed Univ West Bahia, Brazil.
    Kakanakova-Gueorguieva, Anelia
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, Faculty of Science & Engineering.
    Gueorguiev, Gueorgui Kostov
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    On Decorating a Honeycomb AlN Monolayer with Hydrogen and Fluorine Atoms: Ab Initio and Experimental Aspects2024In: Materials, E-ISSN 1996-1944, Vol. 17, no 3, article id 616Article in journal (Refereed)
    Abstract [en]

    Mono- and few-layer hexagonal AlN (h-AlN) has emerged as an alternative "beyond graphene" and "beyond h-BN" 2D material, especially in the context of its verification in ultra-high vacuum Scanning Tunneling Microscopy and Molecular-beam Epitaxy (MBE) experiments. However, graphitic-like AlN has only been recently obtained using a scalable and semiconductor-technology-related synthesis techniques, such as metal-organic chemical vapor deposition (MOCVD), which involves a hydrogen-rich environment. Motivated by these recent experimental findings, in the present work, we carried out ab initio calculations to investigate the hydrogenation of h-AlN monolayers in a variety of functionalization configurations. We also investigated the fluorination of h-AlN monolayers in different decoration configurations. We find that a remarkable span of bandgap variation in h-AlN, from metallic properties to nar-row-bandgap semiconductor, and to wide-bandgap semiconductor can be achieved by its hy-drogenation and fluorination. Exciting application prospects may also arise from the findings that H and F decoration of h-AlN can render some such configurations magnetic. We complemented this modelling picture by disclosing a viable experimental strategy for the fluorination of h-AlN.

  • 9.
    de Almeida Junior, E. F.
    et al.
    University of Federal Bahia, Brazil.
    de Brito Mota, F.
    University of Federal Bahia, Brazil.
    de Castilho, C. M. C.
    University of Federal Bahia, Brazil.
    Kakanakova-Gueorgieva, Anelia
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, The Institute of Technology.
    Gueorguiev, Gueorgui Kostov
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Defects in hexagonal-AlN sheets by first-principles calculations2012In: European Physical Journal B: Condensed Matter Physics, ISSN 1434-6028, E-ISSN 1434-6036, Vol. 85, no 1Article in journal (Refereed)
    Abstract [en]

    Theoretical calculations focused on the stability of an infinite hexagonal AlN (h-AlN) sheet and its structural and electronic properties were carried out within the framework of DFT at the GGA-PBE level of theory. For the simulations, an h-AlN sheet model system consisting in 96 atoms per super-cell has been adopted. For h-AlN, we predict an Al-N bond length of 1.82 angstrom and an indirect gap of 2.81 eV as well as a cohesive energy which is by 6% lower than that of the bulk (wurtzite) AlN which can be seen as a qualitative indication for synthesizability of individual h-AlN sheets. Besides the study of a perfect h-AlN sheet, also the most typical defects, namely, vacancies, anti-site defects and impurities were also explored. The formation energies for these defects were calculated together with the total density of states and the corresponding projected states were also evaluated. The charge density in the region of the defects was also addressed. Energetically, the anti-site defects are the most costly, while the impurity defects are the most favorable, especially so for the defects arising from Si impurities. Defects such as nitrogen vacancies and Si impurities lead to a breaking of the planar shape of the h-AlN sheet and in some cases to the formation of new bonds. The defects significantly change the band structure in the vicinity of the Fermi level in comparison to the band structure of the perfect h-AlN which can be used for deliberately tailoring the electronic properties of individual h-AlN sheets.

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  • 10.
    de Oliveira, Maria I. A.
    et al.
    Univ Fed Bahia, Brazil; Inst Fed Bahia, Brazil.
    Rivelino, Roberto
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, Faculty of Science & Engineering.
    Mota, Fernando de Brito
    Univ Fed Bahia, Brazil.
    Kakanakova-Gueorguieva, Anelia
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, Faculty of Science & Engineering.
    Gueorguiev, Gueorgui Kostov
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Optical properties of organosilicon compounds containing sigma-electron delocalization by quasiparticle self-consistent GW calculations2021In: Spectrochimica Acta Part A - Molecular and Biomolecular Spectroscopy, ISSN 1386-1425, E-ISSN 1873-3557, Vol. 245, article id 118939Article in journal (Refereed)
    Abstract [en]

    We investigate theoretically the electronic and optical absorption properties of two sub-classes of oligosilanes: (i) Si(CH3)(4), Si-4(CH3)(8), and Si-8(CH3)(8) that contain Si dot, ring and cage, respectively, and exhibit typical Si-C and Si-Si bonds; and (ii) persilastaffanes Si7H6(CH3)(6) and Si12H6(CH3)(12), which contain extended delocalized s-electrons in Si-Si bonds over three-dimensional Si frameworks. Our modeling is performed within the GW approach up to the partially self-consistent GW(0) approximation, which is more adequate for reliably predicting the optical band gaps of materials. We examine how the optical properties of these organosilicon compounds depend on their size, geometric features, and Si/C composition. Our results indicate that the present methodology offers a viable way of describing the optical excitations of tailored functional Si-C-based clusters and molecular optical tags with potential use as efficient light absorbers/emitters in molecular optical devices. (C) 2020 The Author(s). Published by Elsevier B.V.

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  • 11.
    dos Santos, R. B.
    et al.
    University of Federal Bahia, Brazil.
    Rivelino, R.
    University of Federal Bahia, Brazil.
    de Brito Mota, F.
    University of Federal Bahia, Brazil.
    Kostov Gueorguiev, Gueorgui
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Kakanakova-Gueorguie, Anelia
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, Faculty of Science & Engineering.
    Dopant species with Al-Si and N-Si bonding in the MOCVD of AlN implementing trimethylaluminum, ammonia and silane2015In: Journal of Physics D: Applied Physics, ISSN 0022-3727, E-ISSN 1361-6463, Vol. 48, no 29, article id 295104Article in journal (Refereed)
    Abstract [en]

    We have investigated gas-phase reactions driven by silane (SiH4), which is the dopant precursor in the metalorganic chemical vapor deposition (MOCVD) of aluminum nitride (AlN) doped by silicon, with prime focus on determination of the associated energy barriers. Our theoretical strategy is based on combining density-functional methods with minimum energy path calculations. The outcome of these calculations is suggestive for kinetically plausible and chemically stable reaction species with Al-Si bonding such as (CH3)(2)AlSiH3 and N-Si bonding such as H2NSiH3. Within this theoretical perspective, we propose a view of these reaction species as relevant for the actual MOCVD of Si-doped AlN, which is otherwise known to be contributed by the reaction species (CH3)(2)AlNH2 with Al-N bonding. By reflecting on experimental evidence in the MOCVD of various doped semiconductor materials, it is anticipated that the availability of dopant species with Al-Si, and alternatively N-Si bonding near the hot deposition surface, can govern the incorporation of Si atoms, as well as other point defects, at the AlN surface.

  • 12.
    dos Santos, Renato B.
    et al.
    Linköping University, Department of Physics, Chemistry and Biology. Linköping University, Faculty of Science & Engineering. University of Federal Bahia, Brazil.
    de Brito Mota, F.
    University of Federal Bahia, Brazil.
    Rivelino, R.
    University of Federal Bahia, Brazil.
    Kakanakova-Gueorguie, Anelia
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, Faculty of Science & Engineering.
    Gueorguiev, Gueorgui Kustov
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Van der Waals stacks of few-layer h-AlN with graphene: an ab initio study of structural, interaction and electronic properties2016In: Nanotechnology, ISSN 0957-4484, E-ISSN 1361-6528, Vol. 27, no 14, p. 145601-Article in journal (Refereed)
    Abstract [en]

    Graphite-like hexagonal AlN (h-AlN) multilayers have been experimentally manifested and theoretically modeled. The development of any functional electronics applications of h-AlN would most certainly require its integration with other layered materials, particularly graphene. Here, by employing vdW-corrected density functional theory calculations, we investigate structure, interaction energy, and electronic properties of van der Waals stacking sequences of few-layer h-AlN with graphene. We find that the presence of a template such as graphene induces enough interlayer charge separation in h-AlN, favoring a graphite-like stacking formation. We also find that the interface dipole, calculated per unit cell of the stacks, tends to increase with the number of stacked layers of h-AlN and graphene.

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  • 13.
    dos Santos, Renato B.
    et al.
    University of Federal Bahia, Brazil.
    Rivelino, R.
    University of Federal Bahia, Brazil.
    de Brito Mota, F.
    University of Federal Bahia, Brazil.
    Kakanakova-Gueorguie, Anelia
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, The Institute of Technology.
    Gueorguiev, Gueorgui Kostov
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Feasibility of novel (H3C)(n)X(SiH3)(3-n) compounds (X = B, Al, Ga, In): structure, stability, reactivity, and Raman characterization from ab initio calculations2015In: Dalton Transactions, ISSN 1477-9226, E-ISSN 1477-9234, Vol. 44, no 7, p. 3356-3366Article in journal (Refereed)
    Abstract [en]

    We employ ab initio calculations to predict the equilibrium structure, stability, reactivity, and Raman scattering properties of sixteen different (H3C)(n)X(SiH3)(3-n) compounds (X = B, Al, Ga, In) with n = 0-3. Among this methylsilylmetal family, only the (H3C)(3)X members, i.e., trimethylboron (TMB), trimethylaluminum (TMA), trimethylgallium (TMG), and trimethylindium (TMI), are currently well-studied. The remaining twelve compounds proposed here open up a two-dimensional array of new possibilities for precursors in various deposition processes, and evoke potential applications in the chemical synthesis of other compounds. We infer that within the (H3C)(n)X(SiH3)(3-n) family, the compounds with fewer silyl groups (and consequently with more methyl groups) are less reactive and more stable. This trend is verified from the calculated cohesive energy, Gibbs free energy of formation, bond strength, and global chemical indices. Furthermore, we propose sequential reaction routes for the synthesis of (H3C)(n)X(SiH3)(3-n) by substitution of methyl by silyl groups, where the silicon source is the silane gas. The corresponding reaction barriers for these chemical transformations lie in the usual energy range typical for MOCVD processes. We also report the Raman spectra and light scattering properties of the newly proposed (H3C)(n)X(SiH3)(3-n) compounds, in comparison with available data of known members of this family. Thus, our computational experiment provides useful information for a systematic understanding of the stability/reactivity and for the identification of these compounds.

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  • 14.
    dos Santos, Renato B
    et al.
    Instituto de Física, Universidade Federal da Bahia, Salvador, Bahia, Brazil.
    Rivelino, R
    Instituto de Física, Universidade Federal da Bahia, Salvador, Bahia, Brazil.
    de Brito Mota, F
    Instituto de Física, Universidade Federal da Bahia, Salvador, Bahia, Brazil.
    Kostov Gueorguiev, Gueorgui
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Effects of N doping on the electronic properties of a small carbon atomic chain with distinct sp(2) terminations: A first-principles study2011In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 84, no 7, p. 075417-Article in journal (Refereed)
    Abstract [en]

    arbon nanostructures consisting of corannulene/coronene-like pieces connected by atomic chains and doped with nitrogen atoms have been addressed by carrying out first-principles calculations within the framework of the spin-polarized density functional theory. Our results show that the conformation, charge distributions, and spin states are significantly influenced by the nitrogen incorporation in comparison to these characteristics of similar pure carbon structures. Higher concentration of incorporated nitrogen leads to a smaller highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) gap and different conductive states near the Fermi level. In turn the different location of the N-incorporation sites allows switching on and off of the pi-electron magnetism in these systems. We found that the rotational deformation of the terminations with respect to the carbon chain depends on the number and the location of the incorporated N atoms. The most stable N-doped structures exhibit a relative rotation of the terminations of approximately 90 degrees. These findings indicate that by controllable N doping one can tune the conducting channel of carbon chains connected to sp(2) terminations; thus obtaining low band-gap nano-units.

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  • 15.
    dos Santos, Renato B.
    et al.
    University of Federal Bahia, Brazil .
    Rivelino, Roberto
    University of Federal Bahia, Brazil .
    de B. Mota, Fernando
    University of Federal Bahia, Brazil .
    Gueorguiev, Gueorgui Kostov
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Exploring Hydrogenation and Fluorination in Curved 2D Carbon Systems: A Density Functional Theory Study on Corannulene2012In: Journal of Physical Chemistry A, ISSN 1089-5639, E-ISSN 1520-5215, Vol. 116, no 36, p. 9080-9087Article in journal (Refereed)
    Abstract [en]

    Corannulene has been a useful prototype for studying C-based nanostructures as well as surface chemistry and reactivity of sp(2)-hybridized carbon-based materials. We have investigated fluorination and hydrogenation of corannulene carrying out density functional theory calculations. In general, the fluorination is energetically more favorable than hydrogenation of corannulene. The substitution of the peripheral H atoms in the corannulene molecule by F atoms leads to a larger cohesive energy gain than when F (or H) atoms are bonded to the hub carbon and bridge carbon sites of this molecule. As expected for doped C-based nanostructures, the hydrogenation or fluorination significantly changes the HOMO-LUMO gap of the system. We have obtained HOMO-LUMO gap variations of 0.13-3.46 eV for F-doped and 0.38-1.52 eV for H-doped systems. These variations strongly depend on the concentration and position of the incorporated F/H atoms, instead of the structural stability of the doped systems. Considering these calculations, we avoid practical difficulties associated with the addition/substitution reactions of larger curved two-dimensional (2D) carbon nanostructures, and we obtain a comprehensive and systematic understanding of a variety of F/H 2D doped systems.

  • 16.
    dos Santos, Renato Batista
    et al.
    Inst Fed Educ Ciencia & Tecnol Bahia, Brazil.
    Moreno, Roberto Rivelino
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, Faculty of Science & Engineering. Univ Fed Bahia, Brazil.
    Gueorguiev, Gueorgui Kostov
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Kakanakova-Gueorguieva, Anelia
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, Faculty of Science & Engineering.
    Exploring 2D structures of indium oxide of different stoichiometry2021In: CrystEngComm, E-ISSN 1466-8033, Vol. 23, no 38, p. 6661-6667Article in journal (Refereed)
    Abstract [en]

    The emergence of specific and outstanding 2D-structure-related material performance has motivated a search for 2D atomic structures that can even be described as non-van-der-Waals-type materials. This has been exemplified with materials from group IV and group III-V which naturally crystallize in diamond, zincblende or wurtzite crystal structures. Here, we give insight into various atomic structures of indium oxide at the 2D limit featuring different stoichiometry, including 2D InO and 2D In2O3. We find that 2D InO with an InSe-type structure and its characteristic In-In distances compare closely with available first-time experimental results. An as yet unexplored 2D structure of indium oxide is found to be a planar hexagonal monolayer of h-In2O3.

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  • 17.
    Freitas, R R Q.
    et al.
    University of Federal Bahia, Brazil .
    Gueorguiev, Gueorgui Kostov
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    de Brito Mota, F
    University of Federal Bahia, Brazil .
    de Castilho, C M C.
    University of Federal Bahia, Brazil .
    Stafström, Sven
    Linköping University, Department of Physics, Chemistry and Biology, Computational Physics. Linköping University, The Institute of Technology.
    Kakanakova-Georgieva, Anelia
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, The Institute of Technology.
    Reactivity of adducts relevant to the deposition of hexagonal BN from first-principles calculations2013In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 583, p. 119-124Article in journal (Refereed)
    Abstract [en]

    First-principles calculations, which also implement the nudged elastic band (NEB) code, are performed to investigate (i) the stability of the (C2H5)(3)B:NH3 adduct formed by the initial precursor molecules triethylborane (C2H5)(3)B and ammonia NH3 in the metal-chemical-vapor-deposition (MOCVD) of hexagonal BN, and (ii) the energy barrier to the first ethane elimination through consistent unimolecular, ammonia-assisted, and adduct-assisted reaction pathways. Comparison is done with the reference case of the (CH3)(3)Al:NH3 adduct, notoriously known for its high degree of stability and reactivity, which determines an overall severe parasitic gas-phase chemical reaction mechanism in the deposition of AlN.

  • 18.
    Freitas, R. R. Q.
    et al.
    University of Federal Bahia, Brazil.
    Rivelino, R.
    University of Federal Bahia, Brazil.
    Mota, F. de B.
    University of Federal Bahia, Brazil.
    Gueorguiev, Gueorgui Kostov
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    de Castilho, C. M. C.
    University of Federal Bahia, Brazil; University of Federal Bahia, Brazil.
    Energy Barrier Reduction for the Double Proton-Transfer Reaction in Guanine-Cytosine DNA Base Pair on a Gold Surface2015In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 119, no 27, p. 15735-15741Article in journal (Refereed)
    Abstract [en]

    We investigate, by means of first-principles calculations, the impact of a gold surface on the proton-transfer of the guanine-cytosine (GC) DNA base pair. Our calculations employ density functional improvements to correct van der Waals interactions and properly treat a weakly bound GC pair at an Au(111) surface. We adopted the simultaneous double proton-transfer (SDPT) mechanism proposed by Lowdin, which may lead to a spontaneous mutation in the structure of DNA from specific tautomerization involving the base pairs. Our calculated differences in the energetics and kinetics of the SDPT in the GC pair, when in contact with an inert gold surface, indicate a reduction of about 31% in the activation energy barrier of the GC/Au(111) tautomeric equilibrium. This finding gives strong evidence that tautomerism of DNA base pairs, binding to a noble surface, may be indeed relevant for the assessment of a possible point mutation, which could be induced by the presence of gold nanoparticles during DNA replication.

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  • 19.
    Freitas, Rafael R. Q.
    et al.
    Linköping University, Department of Physics, Chemistry and Biology. Linköping University, Faculty of Science & Engineering. University of Federal Bahia, Brazil.
    de Brito Mota, F.
    University of Federal Bahia, Brazil.
    Rivelino, R.
    University of Federal Bahia, Brazil.
    de Castilho, C. M. C.
    University of Federal Bahia, Brazil; University of Federal Bahia, Brazil.
    Kakanakova-Georgieva, Anelia
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, Faculty of Science & Engineering.
    Kostov Gueorguiev, Gueorgui
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Spin-orbit-induced gap modification in buckled honeycomb XBi and XBi3 (X = B, Al, Ga, and In) sheets2015In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 27, no 48, p. 485306-Article in journal (Refereed)
    Abstract [en]

    The band structure and stability of XBi and XBi3 (X = B, Al, Ga, and In) single sheets are predicted using first-principles calculations. It is demonstrated that the band gap values of these new classes of two-dimensional (2D) materials depend on both the spin-orbit coupling (SOC) and type of group-III elements in these hetero-sheets. Thus, topological properties can be achieved, allowing for viable applications based on coherent spin transport at room temperature. The spin-orbit effects are proved to be essential to explain the tunability by group-III atoms. A clear effect of including SOC in the calculations is lifting the spin degeneracy of the bands at the Gamma point of the Brillouin zone. The nature of the band gaps, direct or indirect, is also tuned by SOC, and by the appropriate X element involved. It is observed that, in the case of XBi single sheets, band inversions naturally occur for GaBi and InBi, which exhibit band gap values around 172 meV. This indicates that these 2D materials are potential candidates for topological insulators. On the contrary, a similar type of band inversion, as obtained for the XBi, was not observed in the XBi3 band structure. In general, the calculations, taking into account SOC, reveal that some of these buckled sheets exhibit sizable gaps, making them suitable for applications in room-temperature spintronic devices.

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  • 20.
    Freitas, Rafael R. Q.
    et al.
    Linköping University, Department of Physics, Chemistry and Biology. Linköping University, Faculty of Science & Engineering. University of Federal Bahia, Brazil.
    Rivelino, R.
    University of Federal Bahia, Brazil.
    Mota, F. de Brito
    University of Federal Bahia, Brazil.
    Castilho, C. M. C. de
    University of Federal Bahia, Brazil; University of Federal Bahia, Brazil.
    Kakanakova-Georgieva, Anelia
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, Faculty of Science & Engineering.
    Gueorguiev, Gueorgui Kostov
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Topological Insulating Phases in Two-Dimensional Bismuth-Containing Single Layers Preserved by Hydrogenation2015In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 119, no 41, p. 23599-23606Article in journal (Refereed)
    Abstract [en]

    Two-dimensional (2D) binary XBi compounds, where X belongs to group III elements (B, Al, Ga, and In), in a buckled honeycomb structure may originate sizable gap Z2 topological insulators (TIs). These are characterized by exhibiting single band inversion at the Γ point as well as nontrivial edge states in their corresponding nanoribbons. By using first-principles calculations, we demonstrate that hydrogenation of XBi single layers leads to distinct and stable crystal structures, which can preserve their topological insulating properties. Moreover, hydrogenation opens a band gap in this new class of 2D Z2 TIs, with distinct intensities, exhibiting an interesting electronic behavior for viable room-temperature applications of these 2D materials. The nature of the global band gap (direct or indirect) and topological insulating properties depend on the X element type and spatial configuration of the sheet, as well as the applied strain. Our results indicate that the geometric configuration can be crucial for preserving totally the topological characteristics of the hydrogenated sheets. We identify sizable band inversions in the band structure for the relaxed hydrogenated GaBi and InBi in their chairlike configurations and for hydrogenated BBi and AlBi under strain. Based on these findings, hydrogenation gives rise to a flexible chemical tunability and can preserve the band topology of the pristine XBi phases.

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  • 21.
    Freitas, Rafael RQ
    et al.
    Linköping University, Department of Physics, Chemistry and Biology. Linköping University, Faculty of Science & Engineering. University of Federal Bahia, Brazil.
    de Brito Mota, F.
    University of Federal Bahia, Brazil.
    Rivelino, R.
    University of Federal Bahia, Brazil.
    de Castilho, C. M. C.
    University of Federal Bahia, Brazil.
    Kakanakova-Gueorguie, Anelia
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, Faculty of Science & Engineering.
    Gueorguiev, Gueorgui Kostov
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Tuning band inversion symmetry of buckled III-Bi sheets by halogenation2016In: Nanotechnology, ISSN 0957-4484, E-ISSN 1361-6528, Vol. 27, no 5, p. 1-11, article id 055704Article in journal (Refereed)
    Abstract [en]

    First-principles calculations are employed to investigate structural, electronic and topological insulating properties of XBi (X = B, Al, Ga, and In) monolayers upon halogenation. It is known that Y-XBi (X = Ga, In, Tl; Y = F, Cl, Br, I) can originate inversion-asymmetric topological insulators with large bulk band gaps. Our results suggest that Y-XBi (X = B, Al; Y = F, Cl, Br, I) may also result in nontrivial topological insulating phases. Despite the lower atomic number of B and Al, the spin-orbit coupling opens a band gap of about 400 meV in Y-XBi (X = B, Al), exhibiting an unusual electronic behavior for practical applications in spintronics. The nature of the bulk band gap and Dirac-cone edge states in their nanoribbons depends on the group-III elements and Y chemical species. They lead to a chemical tunability, giving rise to distinct band inversion symmetries and exhibiting Rashba-type spin splitting in the valence band of these systems. These findings indicate that a large family of Y-XBi sheets can exhibit nontrivial topological characteristics, by a proper tuning, and open a new possibility for viable applications at room temperature.

  • 22.
    Furlan, Andrej
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Gueorguiev, Gueorgui Kostov
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Czigány, Zsolt
    Research Institute for Technical Physics and Materials Science, P.O. Box 49, Budapest, H-1525, Hungary.
    Darakchieva, Vanya
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, The Institute of Technology.
    Braun, Slawomir
    Linköping University, Department of Physics, Chemistry and Biology, Surface Physics and Chemistry. Linköping University, The Institute of Technology.
    Correia, Rosario
    I3N and Physics Department, University of Aveiro, 3810-193 Aveiro, Portugal.
    Högberg, Hans
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Hultman, Lars
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Structure and properties of phosphorus-carbide thin solid films2013In: Thin Solid Films, ISSN 0040-6090, E-ISSN 1879-2731, Vol. 548, no 2, p. 247-254Article in journal (Refereed)
    Abstract [en]

    Phosphorus-carbide (CPx) thin films have been deposited by unbalanced reactive magnetron sputtering and investigated by TEM, XPS, SEM, ERDA, Raman scattering spectroscopy, nanoindentation testing, and four-point electrical probe techniques. As-deposited films with x=0.1 are electron amorphous with elements of FL structure and high mechanical resiliency with hardness of 34.4 GPa and elastic recovery of 72%. The electrical resistivity of the films are in the range 0.4-1.7 Ωcm for CP0.027, 1.4-22.9 Ωcm for CP0.1, and lower than the minimal value the four-point probe is able to detect for CPx with x≥0.2.

  • 23.
    Furlan, Andrej
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Gueorguiev, Gueorgui Kostov
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Czigány, Zsolt
    Research Institute for Technical Physics and Materials Science, P.O. Box 49, Budapest, Hungary.
    Högberg, Hans
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Braun, Slawomir
    Linköping University, Department of Physics, Chemistry and Biology, Surface Physics and Chemistry . Linköping University, The Institute of Technology.
    Stafström, Sven
    Linköping University, Department of Physics, Chemistry and Biology, Computational Physics . Linköping University, The Institute of Technology.
    Hultman, Lars
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Synthesis of phosphorus-carbide thin films by magnetron sputtering2008In: physica status solidi (RRL) - Rapid Research Letters, ISSN 1862-6254, Vol. 2, no 4, p. 191-193Article in journal (Refereed)
    Abstract [en]

    Phosphorus-carbide, CPx (0.025≤x≤0.1) thin films have beensynthesized by magnetron sputtering from pressed graphite-phosphorustargets. The films were characterized by X-ray photoelectron spectroscopy,transmission electron microscopy and diffraction, andnanoindentation. CP0.02 exhibits C-P bonding in an amorphous structure with elements of curved grapheneplanes, yielding a material with unique short range order. These features are consistent with what has been predicted by our results of theoreticallymodeled synthetic growth of CPx. The films are mechanicallyresilient with hardness up to 24 GPa and elastic recovery upto 72%.

  • 24.
    Furlan, Andrej
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Gueorguiev, Gueorgui Kostov
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Högberg, Hans
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Stafström, Sven
    Linköping University, Department of Physics, Chemistry and Biology, Computational Physics . Linköping University, The Institute of Technology.
    Hultman, Lars
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Fullerene–like CPx: A first–principles study of the relative stability of precursors and defect energetics during synthetic growth2006In: Thin Solid Films, ISSN 0040-6090, E-ISSN 1879-2731, Vol. 515, no 3, p. 1028-1032Article in journal (Refereed)
    Abstract [en]

    Inherently nanostructured CPx compounds were studied by first-principles calculations. Geometry optimizations and cohesive energy comparisons show stability for C3P, C2P, C3P2, CP, and P4 (P2) species in isolated form as well as incorporated in graphene layers. The energy cost for structural defects, arising from the substitution of C for P and intercalation of P atoms in graphene, was also evaluated. We find a larger curvature of the graphene sheets and a higher density of cross-linkage sites in comparison to fullerene-like (FL) CNx, which is explained by differences in the bonding between P and N. Thus, the computational results extend the scope of fullerene-like thin film materials with FL-CPx and provide insights for its structural properties.

  • 25.
    Goyenola, Cecilia
    et al.
    Linköping University, Department of Physics, Chemistry and Biology. Linköping University, The Institute of Technology.
    Kostov Gueorguiev, Gueorgui
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Stafström, Sven
    Linköping University, Department of Physics, Chemistry and Biology, Computational Physics . Linköping University, The Institute of Technology.
    Hultman, Lars
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Fullerene-like CSx: A first-principles study of synthetic growth2011In: CHEMICAL PHYSICS LETTERS, ISSN 0009-2614, Vol. 506, no 1-3, p. 86-91Article in journal (Refereed)
    Abstract [en]

    Fullerene-Like (FL) Sulpho-Carbide (CSx) compounds have been addressed by first principles calculations. Geometry optimization and cohesive energy results are presented for the relative stability of precursor species such as C2S, CS2, and C2S2 in isolated form. The energy cost for structural defects, arising from the substitution of C by S is also reported. Similar to previously synthesized FL-CNx and FL-CPx compounds, the pentagon, the double pentagon defects as well as the Stone-Wales defects are confirmed as energetically feasible in CSx compounds.

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  • 26.
    Goyenola, Cecilia
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Lai, Chung-Chuan
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Näslund, Lars-Åke
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Lu, Jun
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Högberg, Hans
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Hultman, Lars
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Rosén, Johanna
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Gueorguiev, Gueorgui Kostov
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Theoretical prediction and synthesis of CSxFy thin films2016In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 120, no 17, p. 9527-9534Article in journal (Refereed)
    Abstract [en]

    A new carbon-based compound: CSxFy was addressed by density functional theory calculations and synthesized by reactive magnetron sputtering. Geometry optimizations and energy calculations were performed on graphene-like model systems containing sulfur and fluorine atoms. It is shown that [S+F] concentrations in the range of 0−10 at.%, structural ordered characteristics similar to graphene pieces containing ring defects are energetically feasible. The modeling predicts that CSxFy thin films with graphite and fullerene-like characteristics may be obtained for the mentioned concentration range. Accordingly, thin films were synthesized from a graphite solid target and sulfur hexafluoride as reactive gas. In agreement with the theoretical prediction, transmission electron microscopy characterization and selected area electron diffraction confirmed the presence of small ordered clusters with graphitic features in a sample containing 0.4 at.% of S and 3.4 at.% of F.

  • 27.
    Goyenola, Cecilia
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Stafström, Sven
    Linköping University, Department of Physics, Chemistry and Biology, Computational Physics. Linköping University, The Institute of Technology.
    Hultman, Lars
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Gueorguiev, Gueorgui Kostov
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Structural Patterns Arising during Synthetic Growth of Fullerene-Like Sulfocarbide2012In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 116, no 39, p. 21124-21131Article in journal (Refereed)
    Abstract [en]

    Carbon-based fullerene-like (FL) solid compounds are a new class of materials with extraordinary mechanical properties, which can be tuned by the dopant choice and its concentration. In this work, FL sulfocarbide (CSx) was studied by DFT simulations during synthetic growth with CmSn (m, n andlt;= 2). The energetic and structural effects of S atoms at C sites in a graphene-like network were addressed by geometry optimizations and cohesive energy calculations. Results showed that for S concentrations lower than 10 at. %, smoothly bent pure hexagonal networks predominate. For higher S concentrations, the higher defect concentration leads to stronger deformation of the graphene-like sheets. It was determined that FL-CSx is well-structured (not amorphous) for S contents between 10 and 20 at. %. In contrast to other FL materials, bond rotation mechanisms are not expected to play any significant role during FL-CSx formation, and cross-linking sites are less frequent and may be assimilated in the planar structure during growth. Both quasi-planar networks and cage-like conformations were found to form during the synthetic growth of CSx. The detailed analysis of how CSx structural patterns form during its synthetic growth provides a realistic picture for the deposition of this novel compound by magnetron sputtering.

  • 28.
    Goyenola, Cecilia
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Stafström, Sven
    Linköping University, Department of Physics, Chemistry and Biology, Computational Physics. Linköping University, The Institute of Technology.
    Schmidt, Susann
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Hultman, Lars
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Gueorguiev, Gueorgui Kostov
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Carbon Fluoride, CFx: Structural Diversity as Predicted by First Principles2014In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 118, no 12, p. 6514-6521Article in journal (Refereed)
    Abstract [en]

    Fluorinated carbon-based thin films offer a wide range of properties for many technological applications that depend on the microstructure of the films. To gain a better understanding of the role of fluorine in the structural formation of these films, CFx systems based on graphene-like fragments were studied by first-principles calculations. Generally, the F concentration determines the type of film that can be obtained. For low F concentrations (up to similar to 5 at. %), films with fullerene-like as well as graphite-like features are expected. Larger F concentrations (greater than= 10 at. %) give rise to increasingly amorphous carbon films. Further increasing the F concentration in the films leads to formation of a polymer-like microstructure. To aid the characterization of CFx systems generated by computational methods, a statistical approach is developed.

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  • 29.
    Gueorguiev, G.K.
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Neidhardt, Jörg
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Stafström, Sven
    Linköping University, Department of Physics, Chemistry and Biology, Computational Physics . Linköping University, The Institute of Technology.
    Hultman, Lars
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    First-principles calculations on the role of CN precursors for the formation of fullerene-like carbon nitride2005In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 401, no 1-3, p. 288-295Article in journal (Refereed)
    Abstract [en]

    First-principles calculations were utilized to study the formation mechanisms of the fullerene-like structure in carbon nitride compounds in the context of aligned incorporation of CN precursors along edges of evolving sheets during vapor phase synthesis. The incorporation of CN dimers and cyanogen molecules promotes an initial stabilization of pentagon defects, necessary for the observed bending of graphene multilayers in these compounds. The theoretical results corroborate recent experimental findings suggesting that preformed CxNy species, besides C and N atoms and ions, play an important role during the growth of FL CNx thin films by reactive magnetron sputtering. © 2004 Elsevier B.V. All rights reserved.

  • 30.
    Gueorguiev, Gueorgui Kostov
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Furlan, Andrej
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Högberg, Hans
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Stafström, Sven
    Linköping University, Department of Physics, Chemistry and Biology, Computational Physics . Linköping University, The Institute of Technology.
    Hultman, Lars
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    First–principles calculations on the structural evolution of solid fullerene–like CPx2006In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 426, no 4-6, p. 374-379Article in journal (Refereed)
    Abstract [en]

    The formation and structural evolution of fullerene-like (FL) carbon phosphide (CPx) during synthetic growth were studied by first-principles calculations. Geometry optimizations and comparison between the cohesive energies suggest stability for solid FL-CPx compounds. In comparison with fullerene-like carbon nitride, higher curvature of the graphene sheets and higher density of cross-linkages between them is predicted and explained by the different electronic properties of P and N. Cage-like and onion-like structures, both containing tetragons, are found to be typical for fullerene-like CPx. Segregation of P is predicted at fractions exceeding ~20 at.%.

  • 31.
    Gueorguiev, Gueorgui Kostov
    et al.
    Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Computational Physics .
    Neidhardt, Jörg
    Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics.
    Stafström, Sven
    Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Computational Physics .
    Hultman, Lars
    Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics.
    First-principles calculations on the curvature evolution and cross-linkage in carbon nitride2005In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 410, no 4-6, p. 228-234Article in journal (Refereed)
    Abstract [en]

    First-principles calculations were utilized to study the formation mechanisms and structural features of fullerene-like carbon nitride (FL CN x). Cohesive energy comparisons reveal the energy cost for different defects arising from substitution of C for N as a function of the nitrogen concentration. In FL CNx, combinations of pentagons and heptagons compete in causing graphene sheet curvature during the addition of CN-precursors and single species. Also, cross-linkage between graphene layers in FL CNx can be explained by the bond rotation due to incorporated N atoms. The computational results agree with recent experimental observations from the growth of FL CNx thin films. © 2005 Elsevier B.V. All rights reserved.

  • 32.
    Gueorguiev, Gueorgui Kostov
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics.
    Pacheco, J. M.
    Tomanek, D.
    Quantum Size Effects in the Polarizability of Carbon Fullerenes2004In: Physical Review Letters, ISSN 0031-9007, E-ISSN 1079-7114, Vol. 92, p. 215501-215504Article in journal (Refereed)
  • 33.
    Gueorguiev, Gueorgui Kostov
    et al.
    Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics.
    Pacheco, J.M.
    Centro de Física Teórica e Computacional, Departamento de Física, Faculdade de Ciências, Av. Prof. Gama Pinto 2, P-1649-003 Lisboa Codex, Portugal.
    Stafström, Sven
    Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Computational Physics .
    Hultman, Lars
    Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics.
    Silicon-metal clusters: Nano-templates for cluster assembled materials2006In: Thin Solid Films, ISSN 0040-6090, E-ISSN 1879-2731, Vol. 515, no 3, p. 1192-1196Article in journal (Refereed)
    Abstract [en]

    The structure, cohesive energy and electronic properties of MSin clusters were studied by first-principles calculations as a function of size (n) and species (M). We investigated 168 different clusters, containing from 1 to 14 Si atoms together with one transition metal atom among 12 different elements: Ti, Zr, Hf, V, Nb, Ta, Ni, Pd, Pt, Cu, Ag, Au. Clusters with n = 7, 10, 12 appear as local maxima in cohesive energy, independently of the metal involved. This, together with our previous findings for MSin (containing 12 other transition metal elements), establishes a systematic behavior. For most metals, MSi12 and MSi10 (the smallest endohedral species) are highly symmetric and exhibit local (with respect to their neighbors in size) stability. Thus, besides practically all MSi12 clusters (exceptions being HfSi12, ZrSi12), also some MSi10 such as VSi10, NiSi10, PdSi10, NbSi10 and AgSi10, are promising candidates as building blocks for cluster assembled materials. Electronic properties of structurally equivalent clusters depend markedly on the transition metal involved, providing the means to tailor pre-defined properties when designing extended phases. © 2006 Elsevier B.V. All rights reserved.

  • 34.
    Gueorguiev, Gueorgui Kostov
    et al.
    Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics.
    Stafström, Sven
    Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Computational Physics .
    Hultman, Lars
    Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics.
    Nano-wire formation by self-assembly of silicon-metal cage-like molecules2008In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 458, no 1-3, p. 170-174Article in journal (Refereed)
    Abstract [en]

    By using DFT calculations we show that nano-wires consisting of endohedral MSi12 cage-like molecules are stable especially for light transition metal elements (M = Fe, Ni, Co, Ti, V, and Cu). The nano-wire assemblies are stabilized by the metal atoms located along their principal axes and can be seen as close Si-based analogues of C nanotubes, but with hexagonal cross-section due to the D6h-symmetry of their MSi12 building blocks. Independently on M, with the increase in the length of a (MSi12)m nano-wire, its HOMO-LUMO gap decreases gradually. The metallic behavior of (MSi12)m defines them as possible conductive components for self-assembled nano-devices. © 2008 Elsevier B.V. All rights reserved.

  • 35.
    Hellgren, Niklas
    et al.
    Intel Corporation, Portland Technology Development, RA3-301, 5200 NE Elam Young Parkway, Hillsboro, OR 97124, USA.
    Berlind, Torun
    Linköping University, Department of Physics, Chemistry and Biology, Applied Optics. Linköping University, The Institute of Technology.
    Gueorguiev, Gueorgui K.
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Johansson, Mats P.
    Linköping University, Department of Physics, Chemistry and Biology. Linköping University, The Institute of Technology.
    Stafström, Sven
    Linköping University, Department of Physics, Chemistry and Biology. Linköping University, The Institute of Technology.
    Hultman, Lars
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Fullerene-like B C N thin films a computational andexperimental study2004In: Materials Science and Engineering B, Vol. 113, no 3, p. 242-247Article in journal (Refereed)
    Abstract [en]

    Ab initio calculations show that the energy cost for incorporating lattice defects such as pentagons and heptagons is significantly reduced for BCN compared to BN, thus promoting bending of basal planes in these compounds. Boron–carbon–nitride (Bsingle bondCsingle bondN) thin films with a fullerene-like (FL) microstructure were then deposited by dual cathode magnetron sputtering from C and B4C targets. Up to 1 μm thick films were grown at a total gas pressure of 3 mTorr (0.4 Pa) in varying Ar/N2 ratios, and substrate temperatures between 225 and 350 °C. Compositional and microstructural studies were performed using RBS, SEM and HREM, respectively. Depending on the deposition condition, ternary BxCyNz films with fullerene-like microstructure could be prepared in agreement with the calculations within the composition range 0 ≤ x ≤ 53, 15 ≤ y ≤ 62, and 24 ≤ z ≤ 50 at.%. Fullerene-like structures also tend to form at lower temperatures in the case of BCN compared to CN. Nanoindentation measurements show that all BxCyNz films exhibited a highly elastic response independent of elemental composition. In addition, the calculations suggest a driving force for C and BN phase separation.

  • 36.
    Högberg, Hans
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Lai, Chung-Chuan
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering. European Spallat Source ERIC, Sweden.
    Broitman, Esteban
    Linköping University, Department of Physics, Chemistry and Biology. Linköping University, Faculty of Science & Engineering.
    Ivanov, Ivan Gueorguiev
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, Faculty of Science & Engineering.
    Goyenola, Cecilia
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Näslund, Lars-Åke
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Schmidt, Susann
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering. IHI Ionbond AG, Switzerland.
    Hultman, Lars
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Rosén, Johanna
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Gueorguiev, Gueorgui Kostov
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Reactive sputtering of CSx thin solid films using CS2 as precursor2020In: Vacuum, ISSN 0042-207X, E-ISSN 1879-2715, Vol. 182, article id 109775Article in journal (Refereed)
    Abstract [en]

    We deposit CSx thin solid films by reactive direct current magnetron sputtering of a C target in an argon plasma, using carbon disulfide (CS2) as a precursor to film growth. We investigate the influence of the partial pressure of the CS2 vapor introduced into the plasma on the composition, the chemical bonding structure, the structural, and the mechanical properties as determined by x-ray photoelectron spectroscopy (XPS), Raman spectroscopy, scanning electron microscopy (SEM), and nanoindentation for films deposited at 150 and 300 degrees C. The Raman and the XPS results indicate that S atoms are incorporated in mostly sp(2) bonded C network. These results agree with previous ab-initio theoretical findings obtained by modeling of the CSx compound by the Synthetic Growth Concept. The microstructure of the films as well as the results of their Raman characterization and the nano mechanical testing results all point out that with the increasing S content some spa bonding is admixed in the predominantly sp(2) bonded CSx network, leading to typical amorphous structure with short and interlocked graphene-like planes for S contents between 2% and 8%. We conclude that CSx thin solid films deposited by using CS2 as a precursor would be CSx films deposited at low temperature of similar to 150 degrees C and with an S content in the region of 6 at.% may be interesting candidates for applications as hard/elastic protective coatings.

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  • 37.
    Kakanakova-Georgieva, Anelia
    et al.
    Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials.
    Gueorguiev, Gueorgui Kostov
    Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics.
    Stafström, Sven
    Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Computational Physics .
    Hultman, Lars
    Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics.
    Janzén, Erik
    Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials.
    AlGaInN metal-organic-chemical-vapor-deposition gas-phase chemistry in hydrogen and nitrogen diluents: First-principles calculations2006In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 431, no 4-6, p. 346-351Article in journal (Refereed)
    Abstract [en]

    Direct impact of H2 and N2 diluents on the metal-organic-chemical-vapor-deposition gas-phase chemistry in M(CH3)3/NH3 (M = Al, Ga, In) systems is identified in the framework of Density Functional Theory in terms of cohesive energy differences. While both diluents destabilize model reaction species, i.e. adducts, transition states and chain complexes, the effect is particularly strong with respect to N2 in the Al(CH3)3/NH3 system, and can be a factor to restrain the expansion of chain complexes that deplete the gas-phase from precursors. Theoretical results are supported by experimental evidences of higher growth rate and superior optical properties of AlN grown in N2 vs. H2 diluent. © 2006 Elsevier B.V. All rights reserved.

  • 38.
    Kakanakova-Georgieva, Anelia
    et al.
    Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials.
    Gueorguiev, Gueorgui Kostov
    Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics.
    Yakimova, Rositsa
    Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials.
    Janzén, Erik
    Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials.
    Effect of impurity incorporation on crystallization in AlN sublimation epitaxy2004In: Journal of Applied Physics, ISSN 0021-8979, E-ISSN 1089-7550, Vol. 96, no 9, p. 5293-5297Article in journal (Refereed)
    Abstract [en]

    We have implemented graphite, graphite-tantalum (Ta), and Ta growth environment to the sublimation epitaxy of aluminum nitride (AlN) and have studied development, morphological, and cathodoluminescence emission properties of AlN crystallites. Three apparently different types of crystallites form in the three different types of growth environment, which presumably manifests the relationship between crystallite-habit-type and impurities. Comparison between the cathodoluminescence spectra reveals certain dynamics in the incorporation into AlN of the main residual dopants, oxygen and carbon, when the growth environment changes. At high temperatures, in addition to Al and N2, which constitute the vapor over AlN, vapor molecules of CN, NO, Al2C, and many more can be present in the vapor from which AlN grows and both oxygen and carbon can be incorporated into AlN in varying ratios. Involving calculations of the cohesive energy per atom of such vapor molecules and also of Ta containing molecules, we have considered possible mechanisms how oxygen and carbon get incorporated into AlN and how this kinetics interferes with the growth environment. The positive effect of Ta consists in the marked reduction of residual oxygen and carbon impurities in the vapor from which AlN is growing. However, on the account of this reduction, the overall composition of the vapor changes. We speculate that during AlN nucleation stage small impurity levels may be beneficial in order to provide a better balance between the AlN crystallites development and impurity incorporation issues. We have shown that some impurity containing vapor molecules are acting as essential transport agents and suppliers of nitrogen for the AlN growth. © 2004 American Institute of Physics.

  • 39.
    Kakanakova-Gueorguieva, Anelia
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, Faculty of Science & Engineering.
    Giannazzo, Filippo
    CNR, Italy.
    Nicotra, Giuseppe
    CNR, Italy.
    Cora, Ildiko
    Inst Tech Phys & Mat Sci, Hungary.
    Gueorguiev, Gueorgui Kostov
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Persson, Per O A
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Pecz, Bela
    Inst Tech Phys & Mat Sci, Hungary.
    Material proposal for 2D indium oxide2021In: Applied Surface Science, ISSN 0169-4332, E-ISSN 1873-5584, Vol. 548, article id 149275Article in journal (Refereed)
    Abstract [en]

    Realization of semiconductor materials at the two-dimensional (2D) limit can elicit exceptional and diversified performance exercising transformative influence on modern technology. We report experimental evidence for the formation of conceptually new 2D indium oxide (InO) and its material characteristics. The formation of 2D InO was harvested through targeted intercalation of indium (In) atoms and deposition kinetics at graphene/SiC interface using a robust metal organic chemical vapor deposition (MOCVD) process. A distinct structural configuration of two sub-layers of In atoms in "atop" positions was imaged by scanning transmission electron microscopy (STEM). The bonding of oxygen atoms to indium atoms was indicated using electron energy loss spectroscopy (EELS). A wide bandgap energy measuring a value of 4.1 eV was estimated by conductive atomic force microscopy measurements (C-AFM) for the 2D InO.

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  • 40.
    Kakanakova-Gueorguieva, Anelia
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, Faculty of Science & Engineering.
    Gueorguiev, Gueorgui Kostov
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Sangiovanni, Davide
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
    Suwannaharn, Nattamon
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, Faculty of Science & Engineering. Chulalongkorn Univ, Thailand.
    Ivanov, Ivan Gueorguiev
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, Faculty of Science & Engineering.
    Cora, Ildiko
    Ctr Energy Res, Hungary.
    Pecz, Bela
    Ctr Energy Res, Hungary.
    Nicotra, Giuseppe
    Ist Microelettron & Microsistemi, Italy.
    Giannazzo, Filippo
    Ist Microelettron & Microsistemi, Italy.
    Nanoscale phenomena ruling deposition and intercalation of AlN at the graphene/SiC interface2020In: Nanoscale, ISSN 2040-3364, E-ISSN 2040-3372, Vol. 12, no 37, p. 19470-19476Article in journal (Refereed)
    Abstract [en]

    The possibility for kinetic stabilization of prospective 2D AlN was explored by rationalizing metal organic chemical vapor deposition (MOCVD) processes of AlN on epitaxial graphene. From the wide range of temperatures which can be covered in the same MOCVD reactor, the deposition was performed at the selected temperatures of 700, 900, and 1240 degrees C. The characterization of the structures by atomic force microscopy, electron microscopy and Raman spectroscopy revealed a broad range of surface nucleation and intercalation phenomena. These phenomena included the abundant formation of nucleation sites on graphene, the fragmentation of the graphene layers which accelerated with the deposition temperature, the delivery of excess precursor-derived carbon adatoms to the surface, as well as intercalation of sub-layers of aluminum atoms at the graphene/SiC interface. The conceptual understanding of these nanoscale phenomena was supported by our previous comprehensiveab initiomolecular dynamics (AIMD) simulations of the surface reaction of trimethylaluminum, (CH3)(3)Al, precursor with graphene. A case of applying trimethylindium, (CH3)(3)In, precursor to epitaxial graphene was considered in a comparative way.

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  • 41.
    Kakanakova-Gueorguieva, Anelia
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, Faculty of Science & Engineering.
    Ivanov, Ivan Gueorguiev
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, Faculty of Science & Engineering.
    Suwannaharn, Nattamon
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, Faculty of Science & Engineering. Chulalongkorn Univ, Thailand.
    Chih-Wei, Chih-Wei
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, Faculty of Science & Engineering.
    Cora, Ildiko
    Inst Tech Phys & Mat Sci, Hungary.
    Pecz, Bela
    Inst Tech Phys & Mat Sci, Hungary.
    Giannazzo, Filippo
    CNR, Italy.
    Sangiovanni, Davide
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
    Gueorguiev, Gueorgui Kostov
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    MOCVD of AlN on epitaxial graphene at extreme temperatures2021In: CrystEngComm, E-ISSN 1466-8033, Vol. 23, no 2, p. 385-390Article in journal (Refereed)
    Abstract [en]

    The initial stages of metal organic chemical vapor deposition (MOCVD) of AlN on epitaxial graphene at temperatures in excess of 1200 degrees C have been rationalized. The use of epitaxial graphene, in conjunction with high deposition temperatures, can deliver on the realization of nanometer thin AlN whose material quality is characterized by the appearance of luminescent centers with narrow spectral emission at room temperature. It has been elaborated, based on our previous comprehensive ab initio molecular dynamics simulations, that the impact of graphene on AlN growth consists in the way it promotes dissociation of the trimethylaluminum, (CH3)(3)Al, precursor with subsequent formation of Al adatoms during the initial stages of the deposition process. The high deposition temperatures ensure adequate surface diffusion of the Al adatoms which is an essential factor in material quality enhancement. The role of graphene in intervening with the dissociation of another precursor, trimethylgallium, (CH3)(3)Ga, has accordingly been speculated by presenting a case of propagation of ultrathin GaN of semiconductor quality. A lower deposition temperature of 1100 degrees C in this case has better preserved the structural integrity of epitaxial graphene. Breakage and decomposition of the graphene layers has been deduced in the case of AlN deposition at temperatures in excess of 1200 degrees C.

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  • 42.
    Kostov Gueorguiev, Gueorgui
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Broitman, E
    Carnegie Mellon University.
    Furlan, Andrej
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Stafström, Sven
    Linköping University, Department of Physics, Chemistry and Biology, Computational Physics . Linköping University, The Institute of Technology.
    Hultman, Lars
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Dangling bond energetics in carbon nitride and phosphorus carbide thin films with fullerene-like and amorphous structure2009In: CHEMICAL PHYSICS LETTERS, ISSN 0009-2614, Vol. 482, no 1-3, p. 110-113Article in journal (Refereed)
    Abstract [en]

    The energy cost for dangling bond formation in Fullerene-like Carbon Nitride (FL-CNx) and Phosphorus carbide (FL-CPx) as well as their amorphous counterparts: a-CNx, a-CPx, and a-C has been calculated within the framework of Density Functional Theory and compared with surface water adsorption measurements. The highest energy cost is found in the FL-CNx ( about 1.37 eV) followed by FL-CPx compounds (0.62-1.04 eV). (C) 2009 Elsevier B. V. All rights reserved.

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  • 43.
    Kostov Gueorguiev, Gueorgui
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Czigany, Zs
    Hungarian Academy of Science.
    Furlan, Andrej
    Uppsala University.
    Stafström, Sven
    Linköping University, Department of Physics, Chemistry and Biology, Computational Physics . Linköping University, The Institute of Technology.
    Hultman, Lars
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Intercalation of P atoms in Fullerene-like CPx2011In: CHEMICAL PHYSICS LETTERS, ISSN 0009-2614, Vol. 501, no 4-6, p. 400-403Article in journal (Refereed)
    Abstract [en]

    The energy cost for P atom intercalation and corresponding structural implications during formation of Fullerene-like Phosphorus carbide (FL-CPx) were evaluated within the framework of Density Functional Theory. Single P atom interstitial defects in FL-CPx are energetically feasible and exhibit energy cost of 0.93-1.21 eV, which is comparable to the energy cost for experimentally confirmed tetragon defects and dangling bonds in CPx. A single P atom intercalation event in FL-CPx can increase the inter-sheet distance from 3.39-3.62 angstrom to 5.81-7.04 angstrom. These theoretical results are corroborated by Selected Area Electron Diffraction characterization of FL-CPx samples.

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  • 44.
    Kostov Gueorguiev, Gueorgui
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Goyenola, Cecilia
    Linköping University, Department of Physics, Chemistry and Biology. Linköping University, The Institute of Technology.
    Schmidt, Susann
    Linköping University, Department of Physics, Chemistry and Biology. Linköping University, The Institute of Technology.
    Hultman, Lars
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    CF(x): A first-principles study of structural patterns arising during synthetic growth2011In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 516, no 1-3, p. 62-67Article in journal (Refereed)
    Abstract [en]

    Structural and bonding patterns arising from the incorporation of fluorine atoms in a graphene-like network relevant to the deposition of carbon fluoride (CF(x)) films were addressed by first-principles calculations. We find that large N-member (N = 8-12) rings, defects by sheet branching, and defects associated with bond rotation pertain to CF(x). The cohesive energy gains associated with these patterns are similar to 0.2-0.4 eV/at., which is similar to those for a wide range of defects in other C-based nanostructured solids. Fullerene-like CF(x) is predicted for F concentrations below similar to 10 at.%, while CF(x) compounds with higher F content are predominantly amorphous or polymeric.

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  • 45.
    Lai, Chung-Chuan
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Goyenola, Cecilia
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Broitman, Esteban
    Linköping University, Department of Physics, Chemistry and Biology. Linköping University, Faculty of Science & Engineering.
    Näslund, Lars-Åke
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Högberg, Hans
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Hultman, Lars
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Gueorguiev, Gueorgui Kostov
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Rosén, Johanna
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Synthesis and properties of CSxFy thin films deposited by reactive magnetron sputtering in an Ar/SF6 discharge2017In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 29, no 19, article id 195701Article in journal (Refereed)
    Abstract [en]

    A theoretical and experimental study on the growth and properties of a ternary carbon-based material, CSxFy, synthesized from SF6 and C as primary precursors is reported. The synthetic growth concept was applied to model the possible species resulting from the fragmentation of SF6 molecules and the recombination of S-F fragments with atomic C. The possible species were further evaluated for their contribution to the film growth. Corresponding solid CSxFy thin films were deposited by reactive direct current magnetron sputtering from a C target in a mixed Ar/SF6 discharge with different SF6 partial pressures (P-SF6). Properties of the films were determined by x-ray photoelectron spectroscopy, x-ray reflectivity, and nanoindentation. A reduced mass density in the CSxFy films is predicted due to incorporation of precursor species with a more pronounced steric effect, which also agrees with the low density values observed for the films. Increased P-SF6 leads to decreasing deposition rate and increasing density, as explained by enhanced fluorination and etching on the deposited surface by a larger concentration of F/F-2 species during the growth, as supported by an increment of the F relative content in the films. Mechanical properties indicating superelasticity were obtained from the film with lowest F content, implying a fullerene-like structure in CSxFy compounds.

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  • 46.
    Lundgren, Christoffer
    et al.
    Linköping University, Department of Physics, Chemistry and Biology. Linköping University, Faculty of Science & Engineering.
    Kakanakova-Gueorguieva, Anelia
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, Faculty of Science & Engineering.
    Gueorguiev, Gueorgui Kostov
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    A perspective on thermal stability and mechanical properties of 2D Indium Bismide from ab initio molecular dynamics2022In: Nanotechnology, ISSN 0957-4484, E-ISSN 1361-6528, Vol. 33, no 33, article id 335706Article in journal (Refereed)
    Abstract [en]

    Identification and synthesis of 2D topological insulators is particularly elusive. According to previous ab initio predictions 2D InBi (Indium Bismide) is a material exhibiting topological properties which are combined with a band gap suitable for practical applications. We employ ab initio molecular dynamics (AIMD) simulations to assess the thermal stability as well as the mechanical properties such as elastic modulus and stress-strain curves of 2D InBi. The obtained new knowledge adds further characteristics appealing to the feasibility of its synthesis and its potential applications. We find that pristine 2D InBi, H-InBi (hydrogenated 2D InBi) as well as 2D InBi heterostructures with graphene are all stable well above room temperature, being the calculated thermal stability for pristine 2D InBi 850 K and for H-InBi in the range above 500 K. The heterostructures of 2D InBi with graphene exhibit thermal stability exceeding 1000 K. In terms of mechanical properties, pristine 2D InBi exhibits similarities with another 2D material, stanene. The fracture stress for 2D InBi is estimated to be similar to 3.3 GPa (similar to 3.6 GPa for stanene) while elastic modulus of 2D InBi reads similar to 34 GPa (to compare with similar to 23 GPa for stanene). Overall, the thermal stability, elastic, and fracture resistant properties of 2D InBi and its heterostructures with graphene appear as high enough to motivate future attempts directed to its synthesis and characterization.

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  • 47.
    Machado Filho, Manoel Alves
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering. Machadornos LTDA Cursos Mentoria & Consultoria, Brazil.
    Farmer, William
    Arizona State Univ, AZ 85287 USA.
    Hsiao, Ching-Lien
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    dos Santos, Renato Batista
    Inst Fed Educ Ciencia & Tecnol Baiano, Brazil.
    Hultman, Lars
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Birch, Jens
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Ankit, Kumar
    Arizona State Univ, AZ 85287 USA.
    Gueorguiev, Gueorgui Kostov
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Density Functional Theory-Fed Phase Field Model for Semiconductor Nanostructures: The Case of Self-Induced Core-Shell InAlN Nanorods2024In: Crystal Growth & Design, ISSN 1528-7483, E-ISSN 1528-7505Article in journal (Refereed)
    Abstract [en]

    The self-induced formation of core-shell InAlN nanorods (NRs) is addressed at the mesoscopic scale by density functional theory (DFT)-resulting parameters to develop phase field modeling (PFM). Accounting for the structural, bonding, and electronic features of immiscible semiconductor systems at the nanometer scale, we advance DFT-based procedures for computation of the parameters necessary for PFM simulation runs, namely, interfacial energies and diffusion coefficients. The developed DFT procedures conform to experimental self-induced InAlN NRs' concerning phase-separation, core/shell interface, morphology, and composition. Finally, we infer the prospects for the transferability of the coupled DFT-PFM simulation approach to a wider range of nanostructured semiconductor materials.

  • 48.
    Medeiros, Paulo V. C.
    et al.
    Linköping University, Department of Physics, Chemistry and Biology. Linköping University, The Institute of Technology.
    Kostov Gueorguiev, Gueorgui
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Stafström, Sven
    Linköping University, Department of Physics, Chemistry and Biology, Computational Physics. Linköping University, The Institute of Technology.
    Benzene, coronene, and circumcoronene adsorbed on gold, and a gold cluster adsorbed on graphene: Structural and electronic properties2012In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 85, no 20, p. 205423-Article in journal (Refereed)
    Abstract [en]

    Density functional theory (DFT) calculations were performed in order to investigate the stability and the electronic structure of graphene-gold interfaces. Two configurations were studied: a gold cluster interacting with graphene and different polycyclic aromatic hydrocarbon (PAH) molecules, namely, C6H6 (benzene), C24H12 (coronene), and C54H18 (circumcoronene) adsorbed on an Au(111) surface. Nonlocal interactions were accounted for by using the semiempirical DFT-D2 method of Grimme. A limited set of calculations were also performed by using the first-principles van der Waals density functional method (vdW-DF). Adsorption distances around 3 angstrom and electronic charge transfer values of about (3-13) x 10(-3)e(-) per carbon atom were predicted for all systems. No major changes resulting from the adsorption of the gold cluster were detected in the graphenes density of states. The DFT-D2 results involving the adsorption of the PAH molecules on gold show an estimated binding energy of 73 meV per carbon atom, as well as an electronic charge loss of 0.10 x 10(-2) e(-), also per carbon atom, for an extended graphene sheet adsorbed on a gold surface. The modeling of the adsorption of C6H6 molecule on a gold surface suggests that the vdW-DF method provides more accurate results for the binding energies of such systems, in comparison to pure DFT calculations, which do not take the nonlocal interactions into account, as well as to simulations employing the DFT-D2 method.

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  • 49.
    Oliveira, M. I. A.
    et al.
    Linköping University, Department of Physics, Chemistry and Biology. Linköping University, The Institute of Technology. University of Federal Bahia, Brazil .
    Rivelino, R.
    University of Federal Bahia, Brazil .
    de Brito Mota, F.
    University of Federal Bahia, Brazil .
    Gueorguiev, Gueorgui Kostov
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Optical Properties and Quasiparticle Band Gaps of Transition-Metal Atoms Encapsulated by Silicon Cages2014In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 118, no 10, p. 5501-5509Article in journal (Refereed)
    Abstract [en]

    Semiconductors assembled upon nanotemplates consisting of metal-encapsulating Si cage clusters (M@Si-n) have been proposed as prospective materials for nanodevices. To make an accurate and systematic prediction of the optical properties of such M@Si-n clusters, which represent a new type of metal silicon hybrid material for components in nanoelectronics, we have performed first-principles calculations of the electronic properties and quasiparticle band gaps for a variety of M@Si-12 (M Ti, Cr, Zr, Mo, Ru, Pd, Hf, and Os) and M@Si-16 (M = Ti, Zr, and Hf) clusters. At first stage, the electronic structure calculations have been performed within plane-wave density functional theory in order to predict equilibrium geometries, polarizabilities, and optical absorption spectra of these endohedral cagelike clusters. The quasiparticle calculations were performed within the GW approximation, which predict that all of these systems are semiconductors exhibiting large band gaps. The present results have demonstrated that the independent-particle absorption spectra of M@Si-n, calculated within the local density or generalized gradient approximations to density functional theory, are dramatically influenced by many-body effects. On average, the quasiparticle band gaps were significantly increased, in comparison with the independent-particle gaps, giving values in the 2.45-5.64 eV range. Consequently, the inclusion of many-body effects in the electron electron interaction, and going beyond the mean-field approximation of independent particles, might be essential to realistically describe the optical spectra of isolated M@Si-n clusters, as well as their cluster-assembled materials.

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  • 50.
    Oliveira, Micael J. T.
    et al.
    Linköping University, Department of Physics, Chemistry and Biology. Linköping University, The Institute of Technology. University of Coimbra, Portugal.
    Medeiros, Paulo V. C.
    Linköping University, Department of Physics, Chemistry and Biology, Computational Physics. Linköping University, The Institute of Technology.
    Sousa, Jose R. F.
    University of Coimbra, Portugal .
    Nogueira, Fernando
    Linköping University, Department of Physics, Chemistry and Biology. Linköping University, The Institute of Technology. University of Coimbra, Portugal.
    Gueorguiev, Gueorgui Kostov
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Optical and Magnetic Excitations of Metal-Encapsulating Si Cages: A Systematic Study by Time-Dependent Density Functional Theory2014In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 118, no 21, p. 11377-11384Article in journal (Refereed)
    Abstract [en]

    A systematic study of the optical and magnetic excitations of 12 MSi12 and four MSi10 transition metal encapsulating Si cages has been carried out by employing real time time-dependent density functional theory. Criteria for the choice of transition metals (M) are clusters stability, synthesizability, and diversity. It was found that both the optical absorption and the spin-susceptibility spectra are mainly determined by, in decreasing order of importance, (1) the cage shape, (2) the group in the Periodic Table to which M belongs, and (3) the period of M in the Periodic Table. Cages with similar structures and metal species that are close to each other in the Periodic Table possess spectra sharing many similarities; for example, the optical absorption spectra of the MSi12 (M = V, Nb, Ta, Cr, Mo, and W), which are highly symmetric and belong to groups 4 and 5 of the Periodic Table, all share a very distinctive peak at around 4 eV. In all cases, although some of the observed transitions are located at the Si skeleton of the cages, the transition metal species is always significant for the optical absorption and the spin-susceptibility spectra. Our results provide fingerprint data for identification of gas-phase MSi12 and MSi10 by optical absorption spectroscopy.

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