Acta Phys. -Chim. Sin. ›› 2010, Vol. 26 ›› Issue (11): 3052-3060.doi: 10.3866/PKU.WHXB20101115

• QUANTUM CHEMISTRY AND COMPUTATION CHEMISTRY • Previous Articles     Next Articles

Electronic Structure and Optical Properties of the Novel Nonlinear LiAsSe2 Crystal

NI Bi-Lian1,2, ZHOU He-Gen1, JIANG Jun-Quan1, LI Yi1, ZHANG Yong-Fan1   

  1. 1. College of Chemistry and Chemical Engineering, Fuzhou University, Fuzhou 350108, P. R. China;
    2. Department of Fundamental Chemistry, College of Pharmacy, Fujian Medical University, Fuzhou 350108, P. R. China
  • Received:2010-05-25 Revised:2010-07-19 Published:2010-10-29
  • Contact: LI Yi E-mail:liy99@fzu.edu.cn
  • Supported by:

    The project was supported by the Key Project of National Natural Science Foundation of China (90922022), New Century Excellent Talents in University of Fujian Province, China (HX2006-97) and Funds of Fuzhou University, China (2008-XQ-07, XRC-0732).

Abstract:

We used density functional theory based on the pseudo-potential plane wave basis set to investigate the electronic structure of the β-LiAsSe2 crystal with a non-centrosymmetric structure and the optical properties. Our results indicate that for the linear optical properties the birefringence of LiAsSe2 is very large (>0.5) in the infrared region. The adsorption ability and photoelectric conversion efficiency of long wavelength sunlight for LiAsSe2 were found to be superior to those of CuInSe2. Regarding the nonlinear optical (NLO) characteristics, LiAsSe2 showed a very large NLO second harmonic generation (SHG) response in the infrared region and the SHG coefficient (d33) of LiAsSe2 is about 836.5 pm·V-1. However, poor transmission of light in the infrared region is predicted for LiAsSe2 compared to AgGaSe2. By an analysis of the band structure, the SHG response of the system could be attributed to transitions from valence bands that were mixed with contributions from Li to the unoccupied bands near the bottom of the conduction bands.

 

Key words: Density functional theory, Electronic structure, Optical property, Second harmonic generation response, LiAsSe2

MSC2000: 

  • O641