,A study on strain affecting electronic structures and optical properties of wurtzite Mg0.25 Zn0.750

• 作 者: Shi Li-Bin Li Ming-Biao Ren Jun-Yuan Wang Li-Jin Xu Cui-Yan
• 机 构: Department of Physics, Bohai University, Jinzhou 121013, China“,”School of Material Science and Engi
• 出 处: 中国物理B（英文版）
• 发表日期: 2009年2期
• 关键词: first principles density of states band structure dielectric function

We have made a first principles study to investigate density of states, band structure, the dielectric function and absorption spectra of wurtzite Mg0.25Zn0.750. The calculation is carried out in a-axis and c-axis strain changing in the range from 0.3 to -0.2 in intervals of 0.1. The results calculated from density of states show that the bottom of conduction band is always dominated by Zn 4s and the top of valence band is always dominated by O 2p in a-axis and e-axis strain. Zn 4s will shift to higher energy range when a-axis strain changes in the range from 0.3 to 0, and then shift to lower energy range when a-axis strain changes in the range from 0 to -0.2. But Zn 4s will always shift to higher energy range when c-axis strain changes in the range from 0.3 to -0.2. The variations of band gap calculated from band structure and absorption spectra are also investigated, which are consistent with the results obtained from density of states. In addition, we analyse and discuss the imaginary part of the dielectric function ε2.