Acta Phys. -Chim. Sin. ›› 2013, Vol. 29 ›› Issue (05): 920-928.doi: 10.3866/PKU.WHXB201303041

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

Electronic Structures and Optical Properties of AgGa(S1-xSex)2 Solid Solutions

ZHOU He-Gen1,2, WEN Xing-Wei1, FANG Zhen-Xing1, Li Yi1,3, DING Kai-Ning1, HUANG Xin1, ZHANG Yong-Fan1   

  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:2012-11-22 Revised:2013-03-04 Published:2013-04-24
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (90922022), Natural Science Foundation of Fujian Province, China (2012J01032), and Scientific Development Fund of Fuzhou University, China (2012-XQ-11).

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(S1-xSex)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(S1-xSex)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

MSC2000: 

  • O641