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
1. [1]
  
  (1) Hochberg, M.; Baehr-Jones, T.;Wang, G. X.; Shearn, M.;Harvard, K.; Luo, J. D.; Chen, B. Q.; Shi, Z.W.; Lawson, R.;Sullivan, P.; Jen, A. K. Y.; Dalton, L.; Scherer, A. Nat. Mater.2006, 5, 703. doi: 10.1038/nmat1719
2. [2]
  (2) Cheng, Y. J.; Luo, J. D.; Hau, S.; Bale, D. H.; Kim, T. D.; Shi, Z.W.; Lao, D. B.; Tucker, N. M.; Tian, Y. Q.; Dalton, L. R.; Reid,P. J.; Jen, A. K. Y. Chem. Mater. 2007, 19, 1154. doi: 10.1021/cm062340a
3. [3]
  (3) Kim, T. D.; Kang, J.W.; Luo, J. D.; Jang, S. H.; Ka, J.W.;Tucker, N.; Benedict, J. B.; Dalton, L. R.; Gray, T.; Overney, R.M.; Park, D. H.; Herman,W. N.; Jen, A. K. Y. J. Am. Chem. Soc.2007, 129, 488. doi: 10.1021/ja067970s
4. [4]
  (4) Haja, H. A. S.; Yu,W. C.; Chen, Z. B.; Tai, C. Y.; Lan, C.W. J . Crystal Growth 2005, 282, 117. doi: 10.1016/j.jcrysgro.2005.04.107
5. [5]
  (5) Meier, U.; Bösch, M.; Bosshard, C.; Pan, F.; Günter, P. J. Appl. Phys. 1998, 83, 3486. doi: 10.1063/1.366560
6. [6]
  (6) Yang, Z.; Mutter, L.; Ruiz, B.; Aravazhi, S.; Stillhart, M.;Jazbinsek, M.; Gramlich, V.; Günter, P. Adv. Funct. Mater. 2007,17, 2018.
7. [7]
  (7) Figi, H.; Mutter, L.; Hunziker, C.; Jazbinaek, M.; Günter, P.;Coe, B. J. J. Opt. Soc. Am. B 2008, 25, 1786 . doi: 10.1364/JOSAB.25.001786
8. [8]
  (8) Taniuchi, T.; Okada, S.; Nakanishi, H. Electronics Lett. 2004,40, 60. doi: 10.1049/el:20040036
9. [9]
  (9) Yin, J.; Li, L.; Yang, Z.; Jazbinsek, M.; Tao, X.; Günter, P.;Yang, H. Dyes Pigments 2012, 94, 120. doi: 10.1016/j.dyepig.2011.12.004
10. [10]
  (10) Yang, Z.; Jazbinsek, M.; Ruiz, B.; Aravazhi, S.; Gramlich, V.;Günter, P. Chem. Mater. 2007, 19, 3512. doi: 10.1021/cm070764e
11. [11]
  (11) Li, Y.; Zhang, J.; Zhang, G.;Wu, L.; Fu, P.;Wu, Y. J. Crystal Growth 2011, 327, 127. doi: 10.1016/j.jcrysgro.2011.05.005
12. [12]
  (12) Saito, S.; Inerbaev, T. M.; Mizuseki, H.; Igarashi, N.; Kawazoe,Y. Chem. Phys. Lett. 2006, 432, 157. doi: 10.1016/j.cplett.2006.10.089
13. [13]
  (13) Vijayakumar, T.; Hubert Joe, I.; Reghunadhan Nair, C. P.;Jazbinsek, M.; Jayakumar, V. S. J. Raman Spectroscopy 2009,40, 52. doi: 10.1002/jrs.v40:1
14. [14]
  (14) Hafner, J. J. Comput. Chem. 2008, 29, 2044. doi: 10.1002/jcc.v29:13
15. [15]
  (15) Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996,77, 38.
16. [16]
  (16) Grimme, S. J. Comput. Chem. 2006, 27, 1787. doi: 10.1002/
17. [17]
  (17) Kresse, G.; Furthmuller. J. Comput. Mater. Sci. 1996, 6, 15. doi: 10.1016/0927-0256(96)00008-0
18. [18]
  (18) Kresse, G.; Furthmuller, J. Phys. Rev. B 1996, 54, 11169. doi: 10.1103/PhysRevB.54.11169
19. [19]
  (19) Rashkeev, S. N.; Lambrecht,W. R. L.; Segall, B. Phys. Rev. B1998, 57, 3905.
20. [20]
  (20) Ni, B. L.; Zhou, H. G.; Jiang, J. Q.; Li, Y.; Zhang, Y. F. Acta Phys. -Chim. Sin. 2010, 26, 3502. [倪碧莲, 周和根, 姜俊全,李奕, 章永凡. 物理化学学报, 2010, 26, 3052.] doi: 10.3866/PKU.WHXB20101115
21. [21]
  (21) Zhou, H. G.; Chen, H.; Chen, D.; Li, Y.; Ding, K. N.; Huang,X.; Zhang, Y. F. Acta Phys. -Chim. Sin. 2011, 27, 2805. [周和根, 陈虹, 陈懂, 李奕, 丁开宁, 黄昕, 章永凡. 物理化学学报, 2011, 27, 2805.] doi: 10.3866/PKU.WHXB20112805
22. [22]
  (22) Huang, Y. Z.;Wu, L. M.;Wu, X. T.; Li, L. H.; Chen, L.; Zhang,Y. F. J. Am. Chem. Soc. 2010, 132, 12788. doi: 10.1021/ja106066k
23. [23]
  (23) Zhao, H. J.; Zhang, Y. F.; Chen, L. J. Am. Chem. Soc. 2012, 134,1993. doi: 10.1021/ja2109008
24. [24]
  (24) Chen, D.; Xiao, H. Y.; Jia,W.; Chen, H.; Zhou, H. G.; Li, Y.;Ding, K. N.; Zhang, Y. F. Acta Phys. Sin. 2012, 61, 127103.[陈懂, 肖河阳, 加伟, 陈虹, 周和根, 李奕, 丁开宁, 章永凡. 物理学报, 2012, 61, 127103.]
25. [25]
  (25) Reshak,A. H.; Kamarudin, H.;Auluck S. J. Phys. Chem. B 2012,116, 4677. doi: 10.1021/jp3003036
26. [26]
  (26) Luo, S. J.; Yang, J. T.; Du,W. F.; Laref, A. J. Phys. Chem. A2011, 115, 5192. doi: 10.1021/jp200164s
27. [27]
  (27) Bauerle, D.; Betzler, K.; Hesse, H.; Kapphan, S.; Loose, P. Phys. Status Solidi A 1977, 42, 119.
28. [28]
  (28) Levine, Z. H.; Allan, D. C. Phys. Rev. B 1993, 48, 7783. doi: 10.1103/PhysRevB.48.7783
29. [29]
  (29) Lin, Z. S.;Wang, Z. Z.; Chen, C. T. J. Chem. Phys. 2003, 118,2349. doi: 10.1063/1.1533734
30. [30]
  (30) Zyss, J.; Berthier, G. J. Chem. Phys. 1982, 77, 3635. doi: 10.1063/1.444266
31. [31]
  (31) dby, R.W.; Schluter, M.; Sham, L. J. Phys. Rev. B 1988, 37,10159. doi: 10.1103/PhysRevB.37.10159
32. [32]
  (32) Xiao, C. Synthsis and Characterization of Organic NonlinearOptical material of Novel Pyridinium Salts. Ph. D. Dissertation,Harbin University of Science and Technology, Harbin, 2009.[肖翠. 新型吡啶盐类有机非线性光学材料的合成和表征[D]. 哈尔滨: 哈尔滨理工大学, 2009.]
33. [33]
  (33) Zheng, Z. Y.; Zhao, J. J. Acta Phys. -Chim. Sin. 2012, 28, 1809.[郑朝阳, 赵纪军. 物理化学学报, 2012, 28, 1809.] doi: 10.3866/PKU.WHXB201205242
34. [34]
  (34) Hann, R. A.; Bloor, D. Organic Materials for Non-linear Optics II; Royal Society of Chemistry: Great Britain, 1991, pp 108-114.
35. [35]
  (35) Mutter, L. Nonlinear Optical Organic Crystals for PhotonicApplications. Ph. D. Dissertation, ETH Zurich, Switzerland,2007.
36. [36]
  (36) Knöpfle, G.; Schlesser, R.; Ducret, R.; Günter, P. Nonlinear Opt.1995, 9, 143.
37. [37]
  (37) Mutter, L.; Brunner, F. D. J.; Yang, Z.; Jazbinsek, M.; Günter, P.J. Opt. Soc. Am. B 2007, 24, 2556. doi: 10.1364/JOSAB.24.002556
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