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 (ClC) or a silicon site (ClSi), and in two interstitial positions (Cli), either tetrahedral or octahedral configurations. The calculations revealed that ClC was energetically favoured and it was a likely candidate to explain the nature of the experimentally observed Cl incorporation reported in SiC epilayers grown by chloride-based chemical vapour deposition.

Ab initio Study of Isolated Chlorine Defects in Cubic SiC. G.Alfieri, T.Kimoto: Journal of Physics - Condensed Matter, 2011, 23[41], 415802