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Halogen-Induced Reconstruction of the c-BN(100) Surface
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry, Inorganic Chemistry.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry, Inorganic Chemistry.
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.

Place, publisher, year, edition, pages
2011. Vol. 115, no 46, 22910-22916 p.
National Category
Chemical Sciences Inorganic Chemistry
Research subject
Chemistry with specialization in Inorganic Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-163656DOI: 10.1021/jp205898wISI: 000297001000028OAI: oai:DiVA.org:uu-163656DiVA: diva2:464995
Available from: 2011-12-14 Created: 2011-12-13 Last updated: 2017-12-08Bibliographically approved
In thesis
1. Theoretical Routes for c-BN Thin Film Growth
Open this publication in new window or tab >>Theoretical Routes for c-BN Thin Film Growth
2013 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

c-BN has been in focus for several years due to its interesting properties. The possibility for large area 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 DFT calculations, the possibility for a layer-by-layer CVD growth of c-BN. It could be established that, 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. However, surface radical sites will appear during the growth process as a result of atomic H, or F, abstraction reactions. The addition of NHx growth species (x = 0, 1, 2) to 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. 26 p.
Series
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1651-6214 ; 1012
Keyword
cubic boron nitride, chemical vapor deposition, density functional theory, adsorption, abstraction
National Category
Inorganic Chemistry
Research subject
Inorganic Chemistry
Identifiers
urn:nbn:se:uu:diva-191181 (URN)978-91-554-8577-1 (ISBN)
Public defence
2013-02-27, Häggsalen, Lägerhyddsvägen 1, 75121, Uppsala, 15:15 (English)
Opponent
Supervisors
Available from: 2013-02-06 Created: 2013-01-09 Last updated: 2013-04-02Bibliographically approved
2. Theoretical Routes for c-BN Thin Film Growth
Open this publication in new window or tab >>Theoretical Routes for c-BN Thin Film Growth
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
cubic boron nitride, chemical vapor deposition, density functional theory
National Category
Inorganic Chemistry
Research subject
Chemistry with specialization in Inorganic Chemistry
Identifiers
urn:nbn:se:uu:diva-204234 (URN)978-91-554-8705-8 (ISBN)
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

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Karlsson, JohanLarsson, Karin

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