Citation: 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 Physico-Chimica Sinica, ;2013, 29(05): 920-928. doi: 10.3866/PKU.WHXB201303041 shu

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

1.
1 College of Chemistry and Chemical Engineering, Fuzhou University, Fuzhou 350108, P. R. China;
2 College of Chemistry and Bioengineering, Yichun University, Yichun 336000, Jiangxi Province, P. R. China;
3 State Key Laboratory Breeding Base of Photocatalysis, Fuzhou 350002, P. R. China

Received Date: 22 November 2012
Available Online: 4 March 2013
Fund Project: 国家自然科学基金(90922022) (90922022) 福建省自然科学基金(2012J01032) (2012J01032)福州大学科技发展基金(2012-XQ-11)资助项目 (2012-XQ-11)

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.
- AgGaS₂-AgGaSe₂ solid solution,
- Density functional theory,
- Electronic structure,
- Second harmonic generation,
- Optical property
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Electronic Structures and Optical Properties of AgGa(S1-xSex)2 Solid Solutions

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