中国物理B ›› 2009, Vol. 18 ›› Issue (2): 726-733.doi: 10.1088/1674-1056/18/2/052

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A study on strain affecting electronic structures and optical properties of wurtzite Mg0.25 Zn0.75O by first-principles

徐翠艳1, 史力斌2, 李明标2, 任骏原2, 王立锦3   

  1. (1)Department of Mathematics and Physics, Liaoning University of Technology, Jinzhou 121000, China; (2)Department of Physics, Bohai University, Jinzhou 121013, China; (3)School of Material Science and Engineering, University of Science and Technology Beijing, Beijing 100083, China
  • 收稿日期:2008-07-25 修回日期:2008-08-25 出版日期:2009-02-20 发布日期:2009-02-20
  • 基金资助:
    Project supported by doctor start-up fund of Bohai University (Grant No KJ2007005).

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)   

  1. a Department of Physics, Bohai University, Jinzhou 121013, China; b School of Material Science and Engineering, University of Science and Technology Beijing, Beijing 100083, China; c Department of Mathematics and Physics, Liaoning University of Technology, Jinzhou 121000, China
  • Received:2008-07-25 Revised:2008-08-25 Online:2009-02-20 Published:2009-02-20
  • Supported by:
    Project supported by doctor start-up fund of Bohai University (Grant No KJ2007005).

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摘要： 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 ε2.

关键词: first principles, density of states, band structure, dielectric function

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 $\varepsilon_2$.

Key words: first principles, density of states, band structure, dielectric function

中图分类号:  (Semiconductor compounds)

  • 71.20.Nr
71.15.Ap (Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.)) 78.20.Ci (Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity)) 71.45.Gm (Exchange, correlation, dielectric and magnetic response functions, plasmons) 78.40.Fy (Semiconductors) 68.60.Bs (Mechanical and acoustical properties)