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

3rd International Conference on Mathematical Modeling in Physical Sciences

物理学;数学

Lei, Xue^1 ; Zhao, G.J.^1 ; Liang, X.X.^1 ; Song, T.L.^1

Department of Physics, School of Physical Science and Technology, Inner Mongolia University, Hohhot

010021, China^1

关键词: Band-gap values;    Density of state;    Doped zinc oxides;    Doping concentration;    First principle calculations;    First-principle study;    Higher energy region;    Ternary mixed crystals;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/574/1/012049/pdf
DOI  :  10.1088/1742-6596/574/1/012049

来源: IOP

【 摘 要 】

The lattice and electronic structure of beryllium doped zinc oxide (BexZn1-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 BexZn1-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 BexZn1-xO increases.