AX centers in II-VI semiconductors: Hybrid functional calculations

摘要

Hybrid functional calculations predict significantly enhanced stability of AX centers against shallow acceptors in selected II-VI semiconductors (ZnO, ZnS, and ZnSe), as compared to the calculations based on local density approximation and generalized gradient approximation. The results agree well with the experimental observations on the p-type doping of ZnS and ZnSe. The improved description of the AX centers by hybrid functional calculations is due to the correction of the valence band maximum of the semiconductor.