Electronic structure of the ternary pnictide semiconductorsZnSiP2,ZnGeP2,ZnSnP2,ZnSiAs2, andMgSiP2

Abstract

(where each anion C is coordinated by two A-type cations and two 8-type cations). At the same time, the advantage of the EPM approach lies in its flexibility to emulate the experimentally known optical gaps into the band-structure calculation through small adjustments of the parameters, usually producing a perfect agreement with the available data. The present authors have previously described a series of all-electron, nonempirical self-consistent studies of the electronic structure of I-III-VI2 chalcopyrites (e.g., CuInSe2) where the presence of chemically active Cu 3d orbitals at the vicinity of the top of the valence band makes the EPM particularly problematic. In the present paper we extend these calculations to five of the II-IV-Vz chalcopyrite-structure ternary pnictides. While existing EMP calculations for many of these compounds are adequate and generally produce fundamental band gaps in