A study on electronic structure and optical properties of Zn1-xBexO

作者：Shi Li Bin^*; Li Rong Bing; Cheng Shuang; Li Ming Biao

来源：Acta Physica Sinica, 2009, 58(9): 6446-6452.

• band structure
• optical properties
• strain
• repulsion

In the paper, electronic structure and optical properties of Zn1-xBexO are calculated by CASTEP program based on density functional theory and plane-wave pseudopotential method. The band gap increases in the range from 0.963 eV to 7.293 eV when Be content changes from 0 to 1. The lattice strain and band repulsion affecting band gap is investigated. The variation of the band gap is dominated by a/b-axis strain for x = 0.125, 0.25, 0.375, 0.5, 0.625 and 0.75. The variation of the band gap is dominated by c-axis strain for x = 0.875 and 1. In the paper, p-d and Gamma(1v)-Gamma(1c) repulsion are used to investigate the top of valence band and the bottom of conduction band, respectively. In addition, we also investigate the imaginary part of the dielectric function, epsilon(2) of Zn1-xBexO.

• 出版日期2009-9
• 单位渤海大学