Study on Density Functional Theory of Zn_1-xMg_xO Alloy

Abstract

Geometric structure and electronic structures of Zn1-xMgxO alloy under different Mg doped concentrations have been investigated by performing the first-principle calculations based on density functional theory under the generalized gradient approximation (GGA). The calculated results show that there is substantial change in electronic structure of Mg doped MgxZn1-xO alloy, with the constant increase of Mg content, cell parameter a shall be on the gradual increase, with c on gradual decrease and band gap width of MgxZn1-xO alloy on the increase. The research findings show that the position of conduction band bottom is dependent on Mg 2p and Zn 4s. Mg doping results in drift of Mg 2p and Zn 4s toward high energy region, being the root cause for the increase in band gap width,the research results in the paper are in accordance with other experimental results. The above results provide theoretical guidance to the preparation of Zn1-xMgxO alloy in experiment.