Ab-initio calculation of structural and electronic properties of ZnO and ZnSe compounds with wurtzite structure

Abstract

Some physical properties (structural and electronic) of Zn-based wurtzite structures have been theoretically studied by the density functional theory (DFT). Ab-initio calculations were done using the plane-wave pseudo-potential method within the Atomistix ToolKit (ATK) software package. Detailed investigations on the structural and electronic properties of the binary bulk compounds, ZnO and ZnSe, have been conducted and compared with the obtained studies. Using the modified Becke–Johnson potential has successfully improved the calculated bandgap. From the first-principles calculations for investigated compounds, it is obtained that the valence band maximum and the conduction band minimum, mainly originate from O (Se) [Formula: see text]- and Zn [Formula: see text]-states. The calculated values of electronic bandgaps of both the compounds are closer to the experimental results, and studied compounds are direct bandgap semiconductors with the transition along with [Formula: see text]–[Formula: see text] symmetry.