Citation: WU Ren-Zhen, FANG Zhen-Xing, LIU Ping, CAO Quan-Zhen, QIU Mei, LI Yi, CHEN Wen-Kai, HUANG Xin, ZHANG Yong-Fan. Electronic Structures and Optical Properties of Organic DAST and DSTMS Crystal Materials[J]. Acta Physico-Chimica Sinica, ;2013, 29(12): 2534-2542. doi: 10.3866/PKU.WHXB201310292 shu

Electronic Structures and Optical Properties of Organic DAST and DSTMS Crystal Materials

WU Ren-Zhen ¹ ,
FANG Zhen-Xing ¹ ,
LIU Ping ¹ ,
CAO Quan-Zhen ¹ ,
QIU Mei ¹ ,
LI Yi ^1,2 ,
CHEN Wen-Kai ¹ ,
HUANG Xin ¹ ,
ZHANG Yong-Fan ^1,2,

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

Received Date: 9 July 2013
Available Online: 29 October 2013
Fund Project: 国家自然科学基金(90922022, 21373048) (90922022, 21373048) 中国工程物理研究院高能激光科学与技术重点实验室开放基金(2012HCF05) (2012HCF05) 福建省自然科学基金(2013J06004) (2013J06004)福州大学科技发展基金(2012-XQ-11)资助项目 (2012-XQ-11)

The electronic structures and optical properties of 4-N,N-dimethylamino-4'-N'-methylstilbazolium tosylate (DAST) and 4-N,N-dimethylamino-4'-N'-methylstilbazolium 2,4,6-trimethylbenzenesulfonate (DSTMS) were investigated using density functional theory based on the plane wave basis set. The results indicated that the two compounds showed similar band structures, and the top of the valence band and the bottom of the conductive band mainly originated from the N 2p states of dimethylamino and methylpyridine, respectively. In terms of the linear optical properties, the birefringence indexes, Δn, of the two compounds were very large (Δn>0.5), and they exhibited od light transmission in the mid-and far-infrared regions. With regard to second-order nonlinear optical characteristics, the DAST and DSTMS crystals showed strong second harmonic generation (SHG) responses, and the corresponding SHG coefficients (d₁₁) were about 150 pm·V^-1. Analysis of the band structures showed that the SHG responses of the two compounds were closely related to charge transfers between electron-donating and electron-withdrawing groups. Ethylene bridging also played an important role in the charge transfer process.
- Organic crystal,
- Electronic structure,
- Second harmonic generation response,
- Density functional theory
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