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Effect of substitutional N on the diamond CVD growth process: A theoretical approach
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry.
2008 (English)In: Diamond and related materials, ISSN 0925-9635, Vol. 17, no 7-10, 1076-1079 p.Article in journal (Refereed) Published
Abstract [en]

For both (111) and (100) diamond surface orientations, one C atom within the first or second surface carbon layer has substitutionally been replaced by an N atom. The effects of this impurity on CH3 adsorption and H abstraction from a newly adsorbed CH3 have been carefully investigated by using ultra-soft pseudo-potential density functional theory (DFT) under periodic boundary conditions. The effects of N at various positions within the two atomic layers were especially studied. It was generally found that nitrogen in the first atomic layer will never affect the initial growth reactions. An exception exist for the dopant in one of the three studied positions within the (100) surface, where a beta-scission rearrangement is observed. When N is positioned within the second carbon layer for both surface orientations with all surface carbons H-terminated (i.e. no surface radicals), nitrogen is moving off-site and one of the N-C bonds is thereby broken. On the other hand, when a radical is present oil the surface (formed by the abstraction of one Surface H), N move back on-site and one electron is transferred from N to the surface C radical with a resulting electron lone pair fort-nation. When CH2 is bonded to the surface as a result of gaseous H abstraction from the adsorbed CH3 species and with N directly bonded to the surface carbon onto which CH3 is initially adsorbed, a beta-scission rearrangement is also observed.

Place, publisher, year, edition, pages
2008. Vol. 17, no 7-10, 1076-1079 p.
Keyword [en]
diamond, chemical vapor deposition, density functional theory, nitrogen
National Category
Chemical Sciences
URN: urn:nbn:se:uu:diva-149488DOI: 10.1016/j.diamond.2008.01.012ISI: 000259598300011OAI: oai:DiVA.org:uu-149488DiVA: diva2:405259
Conference Information: 18th European Conference on Diamond, Diamond-Like Materials, Carbon Nanotubes, Nitrides and Silicon Carbide Berlin, GERMANY, SEP 09-14, 2007 Available from: 2011-03-21 Created: 2011-03-20 Last updated: 2011-03-21Bibliographically approved

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