A study of the electronic structures and optical properties of CuXTe2 (X = Al, Ga, In) ternary semiconductors

作者：Zhang Xian-Zhou; Shen Ke-Sheng; Jiao Zhao-Yong^*; Huang Xiao-Fen

来源：Computational and Theoretical Chemistry, 2013, 1010: 67-72.

DOI：10.1016/j.comptc.2013.02.002

• Ternary semiconductors
• Electronic structure
• Optical properties
• First-principle calculations

Using first-principle calculations, the electronic and optical properties of chalcopyrite crystals CuXTe2 (X = Al, Ga, In) are analyzed in detail. It is found that the prominent peaks of the dielectric functions and the refractive index significantly shift towards lower energies in the order of Al --> Ga --> In, and these compounds are characterized by similar optical spectra with some anisotropy effects. Present findings predict that CuGaTe2 and CuInTe2 are promising for photovoltaics due to their high absorption of solar radiations and photoconductivity in the visible range.

• 出版日期2013-4-15
• 单位四川师范大学; 河南师范大学