Citation: NI Bi-Lian, ZHOU He-Gen, JIANG Jun-Quan, LI Yi, ZHANG Yong-Fan. Electronic Structure and Optical Properties of the Novel Nonlinear LiAsSe₂ Crystal[J]. Acta Physico-Chimica Sinica, ;2010, 26(11): 3052-3060. doi: 10.3866/PKU.WHXB20101115 shu

Electronic Structure and Optical Properties of the Novel Nonlinear LiAsSe₂ Crystal

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 Date: 25 May 2010
Available Online: 21 September 2010
Fund Project: 国家自然科学基金重大研究计划培育项目(90922022) (90922022) 福建省高校新世纪优秀人才基金(HX2006-97) (HX2006-97)福州大学科技发展基金(2008-XQ-07, XRC-0732)资助 (2008-XQ-07, XRC-0732)

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.
- Density functional theory,
- Electronic structure,
- Optical property,
- Second harmonic generation response,
- LiAsSe₂
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沈阳化工大学材料科学与工程学院沈阳 110142

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Electronic Structure and Optical Properties of the Novel Nonlinear LiAsSe₂ Crystal