AgGa(S1-xSex)2固溶体的电子结构和光学性质

doi:10.3866/PKU.WHXB201303041

Abstract

Abstract:

Density functional theory (DFT) based on the plane wave basis set was used to investigate the geometries, electronic structures, and linear and second-order nonlinear optical properties of a series of AgGa(S_1-xSe_x)₂ solid solutions with chalcopyrite structures. The compounds showed similar band structures, and band gaps decreased with increasing x value. When 22.56% Hartree-Fock exchange was employed, the solid solution band gaps predicted by hybrid PBE functionals were consistent with experimental values. The optical properties of AgGa(S_1-xSe_x)₂ solid solutions, including refractive index, birefringence, reflectivity, adsorption coefficient, and second harmonic generation coefficient, changed regularly with composition. The range of variation was between that for AgGaS₂ and AgGaSe₂. The results indicated that crystals with specialized optical performances could be designed.

Key words: AgGaS₂-AgGaSe₂ solid solution, Density functional theory, Electronic structure, Second harmonic generation, Optical property

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ZHOU He-Gen, WEN Xing-Wei, FANG Zhen-Xing, Li Yi, DING Kai-Ning, HUANG Xin, ZHANG Yong-Fan. Electronic Structures and Optical Properties of AgGa(S_1-xSe_x)₂ Solid Solutions[J]. Acta Phys. -Chim. Sin. 2013, 29(05), 920-928. doi: 10.3866/PKU.WHXB201303041

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Electronic Structures and Optical Properties of AgGa(S_1-xSe_x)₂ Solid Solutions

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Electronic Structures and Optical Properties of AgGa(S_1-xSe_x)₂ Solid Solutions