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Theoretical Routes for c-BN Thin Film Growth
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Inorganic Chemistry.
2013 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

Cubic boron nitride (c-BN) has been in focus for several years due to its interesting properties. The possibility for large area chemical vapor deposition (CVD) is a requirement for the realization of these different properties in various applications. Unfortunately, there are at present severe problems in the CVD growth of c-BN. The purpose with this research project has been to theoretically investigate, using density functional theory (DFT) calculations, the possibility for a layer-by-layer CVD growth of c-BN.  The results, in addition with experimental work by Zhang et al.57,  indicate that plasma-enhanced atomic layer deposition (PEALD), using a BF3-H2-NH3-F2 pulse cycle and a diamond substrate, is a promising method for deposition of c-BN films. The gaseous species will decompose in the plasma and form BFx, H, NHx, and F species (x = 0, 1, 2, 3). The H and F radicals will uphold the cubic structure by completely hydrogenate, or fluorinate, the growing surface. Surface radical sites will appear during the growth process as a result of atomic H, or F, abstraction reactions. However, introduction of energy (e.g., ionic bombardment) is probably necessary to promote removal of H from the surface. The addition of NHx growth species (x = 0, 1, 2) to the B radical sites, and BFx growth species (x = 0, 1, 2) to N radical sites, will then result in a continuous growth of c-BN.

Place, publisher, year, edition, pages
Uppsala: Acta Universitatis Upsaliensis, 2013. , 44 p.
Series
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1651-6214 ; 1055
Keyword [en]
cubic boron nitride, chemical vapor deposition, density functional theory
National Category
Inorganic Chemistry
Research subject
Chemistry with specialization in Inorganic Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-204234ISBN: 978-91-554-8705-8 (print)OAI: oai:DiVA.org:uu-204234DiVA: diva2:638266
Public defence
2013-09-13, Polhemssalen, Lägerhyddsvägen 1, 751 21, Uppsala, 10:15 (English)
Opponent
Supervisors
Available from: 2013-08-23 Created: 2013-07-27 Last updated: 2014-01-07
List of papers
1. Hydrogen-Induced De/Reconstruction of the c-BN(100) Surface
Open this publication in new window or tab >>Hydrogen-Induced De/Reconstruction of the c-BN(100) Surface
2010 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 114, no 8, 3516-3521 p.Article in journal (Refereed) Published
Abstract [en]

The cubic phase of boron nitride (c-BN) is an extremely promising multifunctional material. However, to exploit all possible applications, large area chemical vapor deposition (CVD) of c-BN films is required. For a successful CVD growth of high-quality c-BN films one must obtain a deeper understanding about the structural and electronic properties of the dominant c-BN growth surfaces under CVD conditions, that is, the (100), (110), and (111) surfaces, and their modification in the presence of surface stabilizing atomic hydrogen (H). In the present study, the surface stabilizing effect of H on the B- and N-terminated (1 × 1), (2 × 1), (2 × 4), (2 × 4(3)), and c(2 × 2) surfaces of c-BN(100) has therefore been investigated using density functional theory (DFT) calculations. It was found that a 100% surface coverage of on-top H on the B-terminated c-BN(100) surfaces is not able to uphold an ideal bulk-like (1 × 1) structure. However, the H atoms were able to uphold a bulk-like bond angle and bond length for the surface B atoms on the 100% H-covered B-terminated c-BN(100)-(2 × 1) surface. For the N-terminated c-BN(100) surfaces opposite observations were made. The H atoms were found to chemisorb strongly to both the B-terminated c-BN(100)-(2 × 1) surface and the N-terminated c-BN(100)-(1 × 1) surface. The process of H abstraction, with gaseous atomic H, was found to be significantly more favorable for the B-terminated c-BN(100)-(2 × 1) surface than for the N-terminated c-BN(100)-(1 × 1) surface. It was also found that N radical sites are more stable toward radical surface site collapse than B radical sites.

Place, publisher, year, edition, pages
American Chemical Society, 2010
National Category
Inorganic Chemistry
Research subject
Inorganic Chemistry
Identifiers
urn:nbn:se:uu:diva-120724 (URN)10.1021/jp907186a (DOI)000274842700027 ()
Available from: 2010-03-16 Created: 2010-03-16 Last updated: 2017-12-12Bibliographically approved
2. Halogen-Induced Reconstruction of the c-BN(100) Surface
Open this publication in new window or tab >>Halogen-Induced Reconstruction of the c-BN(100) Surface
2011 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 115, no 46, 22910-22916 p.Article in journal (Refereed) Published
Abstract [en]

The cubic phase of boron nitride (c-BN) is an extremely promising multifunctional material. However, to exploit all possible applications, large area chemical vapor deposition (CVD) of c-BN films is required. To be successful in the CVD growth of high-quality c-BN films, one must be able to stabilize the sp(3) hybridization of the surface atoms; and in the present study, the surface stabilizing effect of F and Cl on the B- and N-terminated c-BN(100)-(1 x 1) surfaces has been investigated using density functional theory (DFT) calculations. It was found that Cl, most probably, will induce large sterical hindrance on both the B- and N-terminated c-BN(100) surface. F, on the other hand, was found to be a promising surface stabilizing agent for the B- and N-terminated c-BN(100) surface. However, the F atoms must be abstracted with H atoms. It can therefore be concluded that the optimal gas-phase composition for growth of c-BN consists of a mixture of H and F.

National Category
Chemical Sciences Inorganic Chemistry
Research subject
Chemistry with specialization in Inorganic Chemistry
Identifiers
urn:nbn:se:uu:diva-163656 (URN)10.1021/jp205898w (DOI)000297001000028 ()
Available from: 2011-12-14 Created: 2011-12-13 Last updated: 2017-12-08Bibliographically approved
3. Adsorption of Growth Species on the c-BN(100) Surface
Open this publication in new window or tab >>Adsorption of Growth Species on the c-BN(100) Surface
2011 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 115, no 34, 16977-16983 p.Article in journal (Refereed) Published
Abstract [en]

The cubic phase of boron nitride (c-BN) is an extremely promising multifunctional material. However, to exploit all possible applications, a successful route for large area chemical vapor deposition (CVD) of c-BN films is required. Adsorption of gaseous growth species onto the c-BN surface is one of the key elementary reactions in CVD growth of c-BN. In the present work, the ability of BH(x), BF(x), and NH(x) species (x = 0, 1, 2, 3) to act as growth species for CVD of c-BN, in an H-, F-, or H/F-saturated gas-phase, has been investigated using density functional theory (DFT) calculations. It was found that the most optimal growth species for CVD growth of c-BN are B, BH, BH(2), BF, BF(2), N, NH, and NH(2) in an H/F-saturated gas-phase, i.e., decomposition of the incoming BH(3), BF(3), and NH(3) growth species is very crucial for CVD growth of c-BN. It was also found that it would be most preferable to use a CVD method where the incoming BH(3), BF(3), and NH(3) growth species are separately introduced into the reactor, e.g., by using an atomic layer deposition (ALD) type of method.

National Category
Chemical Sciences Inorganic Chemistry
Research subject
Chemistry with specialization in Inorganic Chemistry
Identifiers
urn:nbn:se:uu:diva-158585 (URN)10.1021/jp203482v (DOI)000294146700032 ()
Available from: 2011-09-12 Created: 2011-09-12 Last updated: 2017-12-08Bibliographically approved
4.
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5. Kinetic Considerations of Gas-Phase Adsorption of Growth Species on the c-BN(100) Surface
Open this publication in new window or tab >>Kinetic Considerations of Gas-Phase Adsorption of Growth Species on the c-BN(100) Surface
2014 (English)In: Thin Solid Films, ISSN 0040-6090, E-ISSN 1879-2731, Vol. 564, 246-252 p.Article in journal (Refereed) Published
Abstract [en]

The cubic phase of boron nitride (c-BN) is an extremely promising multifunctional material. However, to exploit all possible applications, a successful route for large area chemical vapor deposition (CVD) of c-BN films is required. Adsorption of gaseous growth species onto the c-BN surface is one of the key elementary reactions in CVD growth of c-BN. In the present study, adsorption of BHx, BFx, and NHx species (x = 0, 1, 2, 3) onto the B- and N-terminated c-BN(100) surfaces has been investigated using density functional theory (DFT) calculations. It was found that adsorption of BHx is an activation less process.

National Category
Materials Chemistry
Identifiers
urn:nbn:se:uu:diva-203233 (URN)10.1016/j.tsf.2014.05.013 (DOI)000340852200033 ()
Available from: 2013-07-05 Created: 2013-07-05 Last updated: 2017-12-06Bibliographically approved

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