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Optical Properties and Quasiparticle Band Gaps of Transition-Metal Atoms Encapsulated by Silicon Cages
Linköping University, Department of Physics, Chemistry and Biology. Linköping University, The Institute of Technology. University of Federal Bahia, Brazil .
University of Federal Bahia, Brazil .
University of Federal Bahia, Brazil .
Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.ORCID iD: 0000-0001-9402-1491
2014 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 118, no 10, 5501-5509 p.Article in journal (Refereed) Published
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.

Place, publisher, year, edition, pages
American Chemical Society (ACS), 2014. Vol. 118, no 10, 5501-5509 p.
National Category
Natural Sciences
Identifiers
URN: urn:nbn:se:liu:diva-106020DOI: 10.1021/jp409967aISI: 000333005700050OAI: oai:DiVA.org:liu-106020DiVA: diva2:712945
Available from: 2014-04-17 Created: 2014-04-17 Last updated: 2017-12-05Bibliographically approved

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Gueorguiev, Gueorgui Kostov
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