中国物理B ›› 2012, Vol. 21 ›› Issue (1): 17101-017101.doi: 10.1088/1674-1056/21/1/017101

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Density-functional theory investigation of energy gaps and optical properties of Hg1-xCdxTe and In1-xGaxAs

郭三栋, 刘邦贵   

  1. Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China
  • 收稿日期:2011-07-01 修回日期:2011-09-01 出版日期:2012-01-15 发布日期:2012-01-20
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 11174359, 10874232, and 10774180) and the National Basic Research Program of China (Grant No. 2012CB932302).

Density-functional theory investigation of energy gaps and optical properties of Hg1-xCdxTe and In1-xGaxAs

Guo San-Dong(郭三栋)† and Liu Bang-Gui(刘邦贵)   

  1. Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China
  • Received:2011-07-01 Revised:2011-09-01 Online:2012-01-15 Published:2012-01-20
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 11174359, 10874232, and 10774180) and the National Basic Research Program of China (Grant No. 2012CB932302).

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摘要： We use a modified Becke-Johnson exchange plus a local density approximation correlation potential within the density functional theory to investigate the electronic structures of Hg1-xCdxTe and In1-xGaxAs with x being 0, 0.25, 0.5, 0.75, and 1. For both of the two series, our calculated energy gaps and dielectric functions (real part ε1 and imaginary part ε2) are in agreement with the corresponding experimental results with x being between 0 and 1. The calculated zero-frequency refractive index varies greatly with x for Hg1-xCdxTe, but changes little with x for In1-xGaxAs, which is consistent with the real parts of their dielectric functions. Therefore, this new approach is satisfactory to describe the electronic structures and the optical properties of the semiconductors.

关键词: semiconductor, gap, optical property

Abstract: We use a modified Becke-Johnson exchange plus a local density approximation correlation potential within the density functional theory to investigate the electronic structures of Hg1-xCdxTe and In1-xGaxAs with x being 0, 0.25, 0.5, 0.75, and 1. For both of the two series, our calculated energy gaps and dielectric functions (real part ε1 and imaginary part ε2) are in agreement with the corresponding experimental results with x being between 0 and 1. The calculated zero-frequency refractive index varies greatly with x for Hg1-xCdxTe, but changes little with x for In1-xGaxAs, which is consistent with the real parts of their dielectric functions. Therefore, this new approach is satisfactory to describe the electronic structures and the optical properties of the semiconductors.

Key words: semiconductor, gap, optical property

中图分类号:  (Electron density of states and band structure of crystalline solids)

  • 71.20.-b
78.20.Bh (Theory, models, and numerical simulation) 78.20.Ci (Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity)) 71.55.-i (Impurity and defect levels)