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Ab initio study of isolated chlorine defects in cubic SiC.

Authors
  • Alfieri, G
  • Kimoto, T
Type
Published Article
Journal
Journal of Physics Condensed Matter
Publisher
IOP Publishing
Publication Date
Oct 19, 2011
Volume
23
Issue
41
Pages
415802–415802
Identifiers
DOI: 10.1088/0953-8984/23/41/415802
PMID: 21959841
Source
Medline
License
Unknown

Abstract

The electronic properties and formation energy of isolated Cl defects in SiC were investigated by first-principles calculations. Chlorine was studied in a substitutional position, in either a carbon (Cl(C)) or a silicon site (Cl(Si)), and in two interstitial positions (Cl(i)), either tetrahedral or octahedral configurations. Our calculations revealed that Cl(C) is energetically favored and it is a likely candidate to explain the nature of the experimentally observed Cl incorporation reported in SiC epilayers grown by chloride-based chemical vapor deposition.

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