Chlorine-impurity-related defects in ZnSe

Defect complexes formed by chlorine-impurity atoms and native defects in ZnSe are studied by first-principles electronic-structure calculations. The strong tendency for the formation of vacancy-impurity pairs is shown. The chlorine-impurity–zinc-vacancy complex is shown to be the most important source of donor compensation. The results presented are compared with recent experimental results.Peer reviewe