Chin. Phys. B ›› 2012, Vol. 21 ›› Issue (12): 123101-123101.doi: 10.1088/1674-1056/21/12/123101

• ATOMIC AND MOLECULAR PHYSICS • 上一篇    下一篇

First-principles study of the electronic structure and optical properties of defect chalcopyrite CdGa2Te4

焦照勇, 郭永亮, 张现周, 马淑红   

  1. College of Physics and Information Engineering, Henan Normal University, Xinxiang 453007, China
  • 收稿日期:2012-03-31 修回日期:2012-05-14 出版日期:2012-11-01 发布日期:2012-11-01
  • 基金资助:
    Project supported by the Foundation for Key Program of Ministry of Education, China (Grant No. 212104) and the Foundation for University Young Core Instructors of Henan Province, China (Grant No. 2010GGJS-066).

First-principles study of the electronic structure and optical properties of defect chalcopyrite CdGa2Te4

Jiao Zhao-Yong (焦照勇), Guo Yong-Liang (郭永亮), Zhang Xian-Zhou (张现周), Ma Shu-Hong (马淑红)   

  1. College of Physics and Information Engineering, Henan Normal University, Xinxiang 453007, China
  • Received:2012-03-31 Revised:2012-05-14 Online:2012-11-01 Published:2012-11-01
  • Contact: Jiao Zhao-Yong E-mail:zhy_jiao@htu.cn;xz-zhang@htu.cn
  • Supported by:
    Project supported by the Foundation for Key Program of Ministry of Education, China (Grant No. 212104) and the Foundation for University Young Core Instructors of Henan Province, China (Grant No. 2010GGJS-066).

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摘要： The electronic and optical properties of the defect chalcopyrite CdGa2Te4 compound are studied based on the first-principles calculations. The band structure and density of states are calculated to discuss the electronic properties and orbital hybridized properties of the compound. The optical properties, including complex dielectric function, absorption coefficient, refractive index, reflectivity, and loss function, and the origin of spectral peaks are analysed based on the electronic structures. The presented results exhibit isotropic behaviours in a low and a high energy range and an anisotropic behaviour in an intermediate energy range.

关键词: defect chalcopyrite CdGa2Te4, electronic structure, optical properties, first-principles calculation

Abstract: The electronic and optical properties of the defect chalcopyrite CdGa2Te4 compound are studied based on the first-principles calculations. The band structure and density of states are calculated to discuss the electronic properties and orbital hybridized properties of the compound. The optical properties, including complex dielectric function, absorption coefficient, refractive index, reflectivity, and loss function, and the origin of spectral peaks are analysed based on the electronic structures. The presented results exhibit isotropic behaviours in a low and a high energy range and an anisotropic behaviour in an intermediate energy range.

Key words: defect chalcopyrite CdGa2Te4, electronic structure, optical properties, first-principles calculation

中图分类号: 

  • 31.15.E-
71.20.-b (Electron density of states and band structure of crystalline solids) 78.20.-e (Optical properties of bulk materials and thin films)