First-principle Studies of Lattice and Electronic Structure of BexZn1-xO

Abstract

The lattice and electronic structure of beryllium doped zinc oxide (Be_xZn_1-xO) ternary mixed crystal are studied by the first-principle calculations within the framework of the density functional theory (DFT). It turned out that the lattice parameter a and lattice parameter c decrease linearly as Be doping concentration increases, compliance with Vegard's law, the lattice parameters of the Be_xZn_1-xO ternary mixed crystal are consistent with experimental results. Band gap increases with increasing Be content, and the band gap values are corrected. As Be doping, Zn 4s states dominate the conduction band and the conduction band bottom position constantly moving to higher energy region. Density of states strength Zn 4s states with decreasing proportion of Zn is constantly reduced, make the band gap width of Be_xZn_1-xO increases.