Complexes which comprised Cl impurity atoms and native defects were studied by means of first-principles electronic structure calculations. A marked tendency to the formation of vacancy-impurity pairs was demonstrated. The Cl plus Zn-vacancy complex was shown to be the most important source of donor compensation. Most of the incorporated Cl occupied Se lattice sites; thus indicating effective donor doping. The Cl-induced lattice relaxation was generally small but, in the case of defect complexes, the softness of the ZnSe lattice led to large distortions. The calculations showed that the donor compensation which was observed in n-type Cl-doped material was due to the creation of defect complexes.

S.Pöykkö, M.J.Puska, R.M.Nieminen: Physical Review B, 1998, 57[19], 12164-8