The effect of vacancy-defects on the magnetic properties of ZnSn1−xVxAs2: An ab initio study

Abstract

This paper presents the results of first-principle calculations of the magnetic properties of vanadium-doped and a vacancy-defected chalcopyrite semiconductor ZnSnAs2. It was shown that adding a transition element contributes to the magnetization of ZnSnAs2. The calculations for a number of supercells showed that a ferromagnetic spin ordering is favorable when V substitutes Sn. Besides, the Zn, Sn and As vacancies affect the magnetization. While V(Sn) substitution of the vacancies strengthens magnetization, a slight weakening of the magnetization occurs due to the arsenic atoms. Four As atoms chemically bonded to V dopant were found to be most contributive.