Citation: ZHOU He-Gen, CHEN Hong, CHEN Dong, LI Yi, DING Kai-Ning, HUANG Xin, ZHANG Yong-Fan. Electronic Structures and Optical Properties of CuAlX₂ (X=S, Se, Te) Semiconductors with a Chalcopyrite Structure[J]. Acta Physico-Chimica Sinica, ;2011, 27(12): 2805-2813. doi: 10.3866/PKU.WHXB20112805 shu

Electronic Structures and Optical Properties of CuAlX₂ (X=S, Se, Te) Semiconductors with a Chalcopyrite Structure

ZHOU He-Gen ¹ ,
CHEN Hong ¹ ,
CHEN Dong ¹ ,
LI Yi ^1,2 ,
DING Kai-Ning ¹ ,
HUANG Xin ^1,3 ,
ZHANG Yong-Fan ^1,

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

Received Date: 26 July 2011
Available Online: 20 October 2011
Fund Project: 国家自然科学基金(90922022) (90922022)福州大学科技发展基金(2008-XQ-07)资助项目 (2008-XQ-07)

Density functional theory (DFT) based on the pseudo-potential plane wave basis set was used to investigate the electronic structures and optical properties of CuAlX₂ (X=S, Se, Te) crystals with a chalcopyrite structure. The results indicate that these compounds have a similar band structure and the bandgap decreases from S to Te. Except for the static birefringence, which is just opposite to a change in the bandgap, the static dielectric constant, refractive index and second harmonic generation (SHG) coefficient d₃₆ of this series of compounds increased from S to Te. The SHG response of the three semiconductors can be attributed to transitions from the occupied bands near the top of the valence band to the unoccupied bands that are contributed to by the p states of the Al and X atoms. Among the three crystals, the optical properties of the CuAlTe₂ crystal are better than those of CuAlS₂ and CuAlSe₂ crystals except that the corresponding static birefringence is too small.
- Density functional theory,
- Electronic structure,
- Optical property,
- Second harmonic generation,
- Chalcopyrite
1. [1]
  (1) Chen, C. T.; Bai, L.;Wang, Z. Z.; Li, R. K. J. Cryst. Growth 2006, 292, 169.
2. [2]
  (2) Mason, P. D.; Jackson, D. J.; rton, E. K. Opt. Commun. 1994, 110, 163.
3. [3]
  (3) Ishida, Y.; Sarma, D. D.; Okazaki, K.; Okabayashi, J.; Hwang, J. I.; Ott, H.; Fujimori, A.; Medvedkin, G. A.; Ishibashi, T.; Sato, K. Phys. Rev. Lett. 2003, 91, 107202.
4. [4]
  (4) Mahadevan, P.; Zunger, A. Phys. Rev. Lett. 2002, 88, 047205.
5. [5]
  (5) Erwin, S. C.; Zutic, I. Nat. Mater. 2004, 3, 410.
6. [6]
  (6) Cho, S. L.; Choi, S. Y.; Cha, G. B.; Hong, S. C.; Kim, Y.; Zhao, Y. J.; Freeman, A. J.; Ketterson, J. B.; Kim, B. J.; Kim, Y. C.; Choi, B. C. Phys. Rev. Lett. 2002, 88, 257203.
7. [7]
  (7) Cho, S. L.; Choi, S. Y.; Cha, G. B.; Hong, S. C.; Kim, Y.; Freeman, A. J.; Ketterson, J. B.; Park, Y.; Park, H. M. Solid State Commun. 2004, 129, 609.
8. [8]
  (8) Krivosheeva, A. V.; Shaposhnikov, V. L.; Lyskouski, V. V.; Borisenko, V. E.; d'Avitaya, F. A.; Lazzari, J. L. Microelectron Relib. 2006, 46, 1747.
9. [9]
  (9) Zutic, I.; Fabian, J.; Sarma, S. D. Rev. Mod. Phys. 2004, 76, 323.
10. [10]
  (10) Feng,W.; Xiao, D.; Ding, J.; Yao, Y. Phys. Rev. Lett. 2011, 106, 016402.
11. [11]
  (11) Canhen, D.; Gilet, J. M.; Schmitz, C.; Chernyak, L.; Gartsman, K.; Jakubowicz, A. Science 1992, 258, 271.
12. [12]
  (12) Contreras, M. A.; Ramanathan, K.; AbuShama, J.; Hasoon, F.; Young, D. L.; Egaas, B.; Noufi, R. Prog. Photovoltaics 2005, 13, 209.
13. [13]
  (13) Reshak, A. H. Physica B 2005, 369, 243.
14. [14]
  (14) Chahed, A.; Benhelal, O.; Laksari, S.; Abbar, B.; Bouhafs, B.; Amrane, N. Physica B 2005, 367, 142.
15. [15]
  (15) Ouahrani, T.; Otero-De-La-Roza, A.; Reshak, A. H.; Khenata, R.; Faraoun, H. I.; Amrani, B.; Mebrouki, M.; Luaa, V. Physica B 2010, 405, 3658.
16. [16]
  (16) Arai, S.; Ozaki, S.; Adachi, S. Appl. Optics 2010, 49, 829.
17. [17]
  (17) Verma, A. S. Phys. Status Solidi B 2009, 246, 345.
18. [18]
  (18) Rashkeev, S. N.; Lambrecht,W. R. L. Phys. Rev. B 2001, 63, 165212.
19. [19]
  (19) Bai, L.; Lin, Z. S.;Wang, Z. Z.; Chen, C. T.; Lee, M. H. J. Chem. Phys. 2004, 120, 8772.
20. [20]
  (20) Chen, S. Y.; ng, X. G.;Wei, S. H. Phys. Rev. B 2007, 75, 250209.
21. [21]
  (21) Reshak, A. H.; Auluck, S. PMC Phys. B 2008, 1,12.
22. [22]
  (22) Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Phys. Rev. B 1992, 46, 6671.
23. [23]
  (23) Ni, B. L.; Zhou, H. G.; Jian, J. Q.; Li, Y.; Zhang, Y. F. Acta Phys. -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.]
24. [24]
  (24) Rashkeev, S. N.; Lambrecht,W. R. L.; Segall, B. Phys. Rev. B 1998, 57, 3905.
25. [25]
  (25) Huang, Y. Z.;Wu, L. M.;Wu, X. T.; Li, L. H.; Chen, L.; Zhang, Y. F. J. Am. Chem. Soc. 2010, 132, 12788.
26. [26]
  (26) dby, R.W.; Schluter, M.; Sham, L. J. Phys. Rev. B 1988, 37, 10159.
27. [27]
  (27) Kresse, G.; Furthmuller, J. Comput. Mater. Sci. 1996, 6, 15.
28. [28]
  (28) Kresse, G.; Furthmuller, J. Phys. Rev. B 1996, 54, 11169.
29. [29]
  (29) Brandt, G.; Raeuber, A.; Schneider, J. Solid State Commun. 1973, 12, 481.
30. [30]
  (30) Hahn, H.; Frank, G..; Klingler,W.; Meyer, A. D.; Stoerger, G. Z. Anorg. Allg. Chem. 1953, 271, 153.
31. [31]
  (31) Chichibu, S. F.; Ohmori, T.; Shibata, N.; Koyama, T.; Onuma, T. J. Phys. Chem. Solids 2005, 66, 1868.
32. [32]
  (32) Mitchell, K.W.; Eberspacher, C.; Ermer, J. H.; Paulus, K. L.; Pier, D. N. IEEE Ttransacation on Electron Devices, 1990, 37 (2), 410.
33. [33]
  (33) Shimizu,A.; Chaisitsak, S.; Sugiyama, T.; Yamada, A.; Konagai, M. Thin Solid Films 2000, 361-362, 193.
34. [34]
  (34) Kleinman, D. A. Phys. Rev. 1962, 126, 1977.
35. [35]
  (35) Marvin J.W. Handbook of optical materials; CRC Press: Boca Raton, 2003; p 218.
36. [36]
  (36) David R. L. (CRC) Handbook of Chemistry & Physics, 84th ed.; CRC Press: Boca Raton, 2003; p 169.
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Electronic Structures and Optical Properties of CuAlX2 (X=S, Se, Te) Semiconductors with a Chalcopyrite Structure

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通讯作者: 陈斌, bchen63@163.com

Electronic Structures and Optical Properties of CuAlX₂ (X=S, Se, Te) Semiconductors with a Chalcopyrite Structure