Intrinsic defect complexes in CdTe and ZnTe

Radiation defects in CdTe and ZnTe are modeled from first principles. The most important intrinsic defects resulting from cation evaporation or displacement are cation vacancies and tellurium anti-sites, electrically active defects characterized by a low formation energy. The reactions between those two defects are investigated. Since cation vacancy clusters of less than four vacancies are not stable, it is argued that cation vacancy aggregation is not a dominant process in near-equilibrium conditions. In-grown or radiation-induced clusters of four cation vacancies may serve as a nucleation center for tellurium precipitation. The formation energy of these small voids is lower in ZnTe than in CdTe. Additionally, cation-anion divacancies are stable in ZnTe and in p-type CdTe. (C) 2011 Elsevier B.V. All rights reserved.