中国物理B ›› 2009, Vol. 18 ›› Issue (10): 4418-4424.doi: 10.1088/1674-1056/18/10/052

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Lattice strain and p-d repulsion affecting electronic structure of wurtzite Zn1-xCdxO alloys

史力斌, 康莉, 金健维, 迟锋   

  1. Department of Physics, Bohai University, Jinzhou 121013, China
  • 收稿日期:2009-01-20 修回日期:2009-06-22 出版日期:2009-10-20 发布日期:2009-10-20
  • 基金资助:
    Department of Physics, Bohai University, Jinzhou \ \rm 121013, China

Lattice strain and p-d repulsion affecting electronic structure of wurtzite Zn1-xCdxO alloys

Shi Li-Bin(史力斌)†, Kang Li(康莉), Jin Jian-Wei(金健维), and Chi Feng(迟锋)   

  1. Department of Physics, Bohai University, Jinzhou 121013, China
  • Received:2009-01-20 Revised:2009-06-22 Online:2009-10-20 Published:2009-10-20
  • Supported by:
    Department of Physics, Bohai University, Jinzhou \ \rm 121013, China

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摘要： In the paper, density of states, band structure and electron density difference of Zn1-xCdxO are calculated by first principles, here x varies from 0 to 0.75 at intervals of 0.125, and the band gap obtained from band structure changes from 0.968~eV to 0.043~eV. The lattice strain and p-d repulsion theory are used to investigate variation of the band gap, the results obtained show that the variation is mainly due to the lattice tensile strain. The p-d repulsion in Zn1-xCdxO cannot be neglected. In addition, electron density difference can be used to verify the results.

Abstract: In the paper, density of states, band structure and electron density difference of Zn1-xCdxO are calculated by first principles, here x varies from 0 to 0.75 at intervals of 0.125, and the band gap obtained from band structure changes from 0.968 eV to 0.043 eV. The lattice strain and p-d repulsion theory are used to investigate variation of the band gap, the results obtained show that the variation is mainly due to the lattice tensile strain. The p-d repulsion in Zn1-xCdxO cannot be neglected. In addition, electron density difference can be used to verify the results.

Key words: first principles calculation, density of states, band structure, p-d repulsion

中图分类号:  (Semiconductor compounds)

  • 71.20.Nr
61.66.Fn (Inorganic compounds) 62.20.F- (Deformation and plasticity) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 81.40.Lm (Deformation, plasticity, and creep)