First-principles study of structural, electronic and optical properties of Zn1-xMgxO ternary alloys using modified Becke-Johnson potential

Abstract

The structural, electronic and optical properties of binary ZnO, MgO and their ternary Zn1-xMgxO alloys (0≤x≤1) in zinc blende phase have been studied using the modified Becke-Johnson (mBJ) potential within the framework of density functional theory (DFT). Wu-Cohen (WC), PBE for solids (PBEsol) and Perdew-Burke-Ernzerhof (PBE) generalized gradient approximations (GGA) were also used to calculate the exchange-correlation and electronic band gap energies. The composition effect on lattice constants is analyzed. In addition, we found that the calculated band structures show that the crystal is a semiconductor with a direct band gap, and the contribution of Zn-3d and O-2p is prominent in the density of states (DOS). The dielectric function, refractive index, optical reflectivity, absorption and optical conductivity are predicted. Furthermore, the binary compound results are in agreement with existing experimental and theoretical values. © 2013 Elsevier Ltd.