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
1. [1]
  
  (1) Chen, C. T.; Bai, L.;Wang, Z. Z.; Li, R. K. J. Cryst. Growth2006, 292, 169. doi: 10.1016/j.jcrysgro.2006.04.102
2. [2]
  (2) Zhang, K. C.; Wang, X. M. Nonlinear Optical Crystal MaterialScience, 3rd ed.; Beijing: Science Press, 2005. [张克从,王希敏.非线性光学晶体材料科学.第3 版. 北京: 科学出版社,2005.]
3. [3]
  (3) Parasyuk, O. V.; Fedorchuk, A. O.; rgut, G. P.; Khyzhun, O.Y.; Wojciechowski, A.; Kityk, I. V. Opt. Mater. 2012, 35, 65.doi: 10.1016/j.optmat.2012.07.002
4. [4]
  (4) Syrbu, N. N.; Dorogan, A. V.; Masnik A.; Ursaki, V. V. J. Optics2011, 13, 035703. doi: 10.1088/2040-8978/13/3/035703
5. [5]
  (5) Mitra, C.; Lambrecht, W. R. L. Phys. Rev. B 2007, 76, 205206.doi: 10.1103/PhysRevB.76.205206
6. [6]
  (6) Yoshino, K.; Mitani, N.; Sugiyama, M.; Chichibu, S. F.;Komaki, H.; Ikari, T. Physica B 2001, 302-303, 349.
7. [7]
  (7) Bhar, G. C.; Das, S.; Chatterjee, U.; Datta, P. K.; Andreev, Y. N.Appl. Phys. Lett. 1993, 63, 1316. doi: 10.1063/1.109716
8. [8]
  (8) Karaagac, H.; Parlak, M. Cryst. Res. Technol. 2009, 44, 440.doi: 10.1002/crat.v44:4
9. [9]
  (9) Karaagac, H.; Kaleli, M.; Parlak, M. J. Phys. D: Appl. Phys.2009, 42, 165413. doi: 10.1088/0022-3727/42/16/165413
10. [10]
  (10) Cheng, G. C.; Yang, L.; Wu, H. X.; Cheng, N. Acta Opt. Sin.1999, 19, 414. [程干超,杨琳,吴海信,程宁.光学学报,1999, 19, 414.]
11. [11]
  (11) Tang, L. C.; Lee, M. H.; Yang, C. H.; Huang, J. Y.; Chang, C. S.J. Phys.: Condens. Matter 2003, 15, 6043. doi: 10.1088/0953-8984/15/35/312
12. [12]
  (12) Chen, S.; ng, X. G.; Wei, S. H. Phys. Rev. B 2007, 75,205209. doi: 10.1103/PhysRevB.75.205209
13. [13]
  (13) Kresse, G.; Furthmuller, J. Phys. Rev. B 1996, 54, 11169. doi: 10.1103/PhysRevB.54.11169
14. [14]
  (14) Kresse, G.; Furthmuller, J. Comput. Mater. Sci. 1996, 6, 15. doi: 10.1016/0927-0256(96)00008-0
15. [15]
  (15) Ni, B. L.; Zhou, H. G.; Jiang, J. Q.; Li, Y.; Zhang, Y. F. ActaPhys. -Chim. Sin. 2010, 26, 3052. [倪碧莲, 周和根,姜俊全,李奕,章永凡. 物理化学学报, 2010, 26, 3052.] doi: 10.3866/PKU.WHXB20101115
16. [16]
  (16) Rashkeev, S. N.; Lambrecht, W. R. L.; Segall, B. Phys. Rev. B1998, 57, 3905.
17. [17]
  (17) Zhou, H. G.; Chen, H.; Chen, D.; Li, Y.; Ding, K. N.; Huang,X.; Zhang, Y. F. Acta Phys. -Chim. Sin. 2011, 27, 2805. [周和根,陈虹,陈懂,李奕,丁开宁,黄昕,章永凡.物理化学学报, 2011, 27, 2805.] doi: 10.3866/PKU.WHXB20112805
18. [18]
  (18) Huang, Y. Z.;Wu, L. M.; Wu, X. T.; Li, L. H.; Chen, L.; Zhang,Y. F. J. Am. Chem. Soc. 2010, 132, 12788. doi: 10.1021/ja106066k
19. [19]
  (19) Zhao, H. J.; Zhang, Y. F.; Chen, L. J. Am. Chem. Soc. 2012, 134,1993. doi: 10.1021/ja2109008
20. [20]
  (20) Chen, D.; Xiao, H. Y.; Jia, W.; Chen, H.; Zhou, H. G.; Li, Y.;Ding, K. N.; Zhang, Y. F. Acta Phys. Sin. 2012, 61, 127103.[陈懂,肖河阳, 加伟,陈虹,周和根,李奕,丁开宁,章永凡. 物理学报, 2012, 61, 127103.] doi: 10.7498/aps.61.127103
21. [21]
  (21) dby, R. W.; Schluter, M.; Sham, L. J. Phys. Rev. B 1988, 37,10159. doi: 10.1103/PhysRevB.37.10159
22. [22]
  (22) Vegard, L. Z. Phys. 1921, 5, 17. doi: 10.1007/BF01349680
23. [23]
  (23) Zhang, Y. F.; Lin, W.; Li, Y.; Ding, K. N.; Li, J. Q. J. Phys.Chem. B 2005, 109, 19270. doi: 10.1021/jp0523625
24. [24]
  (24) Shay, J. L.; Wernik, J. H. Ternary Chalcopyrite Semiconductors:Growth, Electronic Properties and Applications; PergamonPress: Oxford, 1974.
25. [25]
  (25) Matsushita, H.; Shiono, Q.; Endo, S.; Irie, T. Jpn. J. Appl. Phys.1995, 34, 5546. doi: 10.1143/JJAP.34.5546
26. [26]
  (26) Dmitriev, V. G.; Gurzadyan, G. G.; Niko syan, D. Handbookof Nonlinear Optical Crystals; Springer-Verlag: Berlin, 1991.
27. [27]
  (27) David, R. L. (CRC) Handbook of Chemistry& Physics, 84thed.; CRC Press: Boca Raton, 2003.
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沈阳化工大学材料科学与工程学院沈阳 110142

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

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通讯作者: 陈斌, bchen63@163.com

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