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

doi:10.1088/1674-1056/21/12/123101

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.

Keywords: defect chalcopyrite CdGa₂Te₄ electronic structure optical properties first-principles calculation

Received: 31 March 2012
Revised: 14 May 2012
Accepted manuscript online:

PACS:	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)

Fund: 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).

Corresponding Authors: Jiao Zhao-Yong
E-mail: zhy_jiao@htu.cn;xz-zhang@htu.cn

Cite this article:

Jiao Zhao-Yong (焦照勇), Guo Yong-Liang (郭永亮), Zhang Xian-Zhou (张现周), Ma Shu-Hong (马淑红) First-principles study of the electronic structure and optical properties of defect chalcopyrite CdGa₂Te₄ 2012 Chin. Phys. B 21 123101

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

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