Electronic structure engineering of ZnO with the modified Becke–Johnson exchange versus the classical correlation potential approaches

Abstract

In this study, we report investigations of structural and electronic properties of ZnO in wurtzite (WZ), rock salt (RS) and zinc-blende (ZB) phases. Calculations have been done with full-potential linearized augmented plane wave plus local orbital method developed within the frame work of Density Functional Theory (DFT). For structural properties investigations, Perdew and Wang proposed local density approximations (LDA) and Perdew et al. proposed generalized gradient approximations (GGA) have been applied. Where for electronic properties in addition to these, Tran–Blaha modified Becke–Johnson (mBJ) potential has been used. Our computed band gap values of ZnO in WZ and ZB phases with mBJ potential are significantly improved compared to those with LDA and GGA; however, in RS phase, energy gap is significantly overestimated compared to experimental measurements. The Zn-d band was found to be more narrower with mBJ potential than that of LDA and GGA. On the other hand, our evaluated crystal field splitting energy values overestimate the experimental values.