Ab initio study of isolated chlorine defects in cubic SiC

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. Our calculations revealed that ClC 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. (paper)