A study on strain affecting electronic structures and optical properties of wurtzite Mg0.25 Zn0.75O by first-principles
Shi Li-Bin(史力斌)a)†, Li Ming-Biao(李明标)a), Ren Jun-Yuan(任骏原)a), Wang Li-Jin(王立锦)b), and Xu Cui-Yan(徐翠艳)c)
aDepartment of Physics, Bohai University, Jinzhou 121013, China; bSchool of Material Science and Engineering, University of Science and Technology Beijing, Beijing 100083, China; cDepartment of Mathematics and Physics, Liaoning University of Technology, Jinzhou 121000, China
Abstract We have made a first principles study to investigate density of states, band structure, the dielectric function and absorption spectra of wurtzite Mg0.25Zn0.75O. 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 c-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 $\varepsilon_2$.
Received: 25 July 2008
Revised: 25 August 2008
Accepted manuscript online:
Fund: Project supported by doctor
start-up fund of Bohai University (Grant No KJ2007005).
Cite this article:
Shi Li-Bin(史力斌), Li Ming-Biao(李明标), Ren Jun-Yuan(任骏原), Wang Li-Jin(王立锦), and Xu Cui-Yan(徐翠艳) A study on strain affecting electronic structures and optical properties of wurtzite Mg0.25 Zn0.75O by first-principles 2009 Chin. Phys. B 18 726
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