Investigation on Structural and Electronic Properties of Zn1- xMgxO in Wurtzite Phase Using First Principal calculations

Abstract

An ab initio study is presented on the structural and electronic properties of ZnO and MgO binaries compounds and theirs ternary alloys Zn <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">1-x</sub> Mg <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">x</sub> O at various concentrations of Mg (x=0.25, 0.5 and 0.75) in wurtzite phase. We use a Wien2k package with a first principle calculation using the generalized gradient approximation (PBE-GGA) including novel exchange - correlation potentials, namely the modified Becke-Johnson (mBJ). The obtained results of structural parameters were compared with other experimental and theoretical works and it's found that they are in a good agreement. Moreover, the electronic results show that the crystal is a semiconductor with a direct band gap structure, and in the density of states (DOS) the major contribution comes by Zn-3d, O-2p and Mg-3s states.