物理化学学报 >> 2010, Vol. 26 >> Issue (11): 3052-3060.doi: 10.3866/PKU.WHXB20101115

量子化学及计算化学 上一篇    下一篇

新型非线性晶体材料LiAsSe2的电子结构与光学性质

倪碧莲1,2, 周和根1, 姜俊全1, 李奕1, 章永凡1   

  1. 1. 福州大学化学化工学院,福州350108;
    2. 福建医科大学药学院基础化学系,福州350108
  • 收稿日期:2010-05-25 修回日期:2010-07-19 发布日期:2010-10-29
  • 通讯作者: 李奕 E-mail:liy99@fzu.edu.cn
  • 基金资助:

    国家自然科学基金重大研究计划培育项目(90922022), 福建省高校新世纪优秀人才基金(HX2006-97)和福州大学科技发展基金(2008-XQ-07, XRC-0732)资助

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).

摘要:

采用基于赝势平面波基组的密度泛函理论方法, 对非心结构β-LiAsSe2晶体的电子结构进行研究, 并预测其光学性质.计算结果表明, 在线性光学性质方面, LiAsSe2在红外区域具有很高的双折射率(大于0.5), 它对长波长太阳光的吸收能力和光电转化效率要优于铜铟硒基半导体材料.对于非线性光学(NLO)性质, 与AgGaSe2相比, LiAsSe2在红外区具有很强的倍频(SHG)效应, 静态倍频系数d33约为836.5 pm·V-1, 但它在红外区的透光性不如AgGaSe2. 通过能带结构分析可知, 体系的倍频效应主要来源于含有Li 成分的部分价带与靠近导带底空带之间的跃迁.

 

关键词: 密度泛函理论, 电子结构, 光学性质, 倍频效应, LiAsSe2

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