title: Ab initio study of isolated chlorine defects in cubic SiC.
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.
authors.affiliation: Department of Electronic Science and Engineering, Kyoto University, Kyotodaigaku-katsura, Nishikyo, Kyoto 615-8510, Japan. giovanni@semicon.kuee.kyoto-u.ac.jp
authors.forename: G
authors.initials: G
authors.lastname: Alfieri
authors.forename: T
authors.initials: T
authors.lastname: Kimoto