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
1. [1]
  Hao XU , Ruopeng LI , Peixia YANG , Anmin LIU , Jie BAI . Regulation mechanism of halogen axial coordination atoms on the oxygen reduction activity of Fe-N₄ site: A density functional theory study. Chinese Journal of Inorganic Chemistry, 2025, 41(4): 695-701. doi: 10.11862/CJIC.20240302
2. [2]
  Jie ZHAO , Huili ZHANG , Xiaoqing LU , Zhaojie WANG . Theoretical calculations of CO₂ capture and separation by functional groups modified 2D covalent organic framework. Chinese Journal of Inorganic Chemistry, 2025, 41(2): 275-283. doi: 10.11862/CJIC.20240213
3. [3]
  Zhenming Xu , Mingbo Zheng , Zhenhui Liu , Duo Chen , Qingsheng Liu . Experimental Design of Project-Driven Teaching in Computational Materials Science: First-Principles Calculations of the LiFePO₄ Cathode Material for Lithium-Ion Batteries. University Chemistry, 2024, 39(4): 140-148. doi: 10.3866/PKU.DXHX202307022
4. [4]
  Jie ZHAO , Sen LIU , Qikang YIN , Xiaoqing LU , Zhaojie WANG . Theoretical calculation of selective adsorption and separation of CO₂ by alkali metal modified naphthalene/naphthalenediyne. Chinese Journal of Inorganic Chemistry, 2024, 40(3): 515-522. doi: 10.11862/CJIC.20230385
5. [5]
  Weina Wang , Lixia Feng , Fengyi Liu , Wenliang Wang . Computational Chemistry Experiments in Facilitating the Study of Organic Reaction Mechanism: A Case Study of Electrophilic Addition of HCl to Asymmetric Alkenes. University Chemistry, 2025, 40(3): 206-214. doi: 10.12461/PKU.DXHX202407022
6. [6]
  Meifeng Zhu , Jin Cheng , Kai Huang , Cheng Lian , Shouhong Xu , Honglai Liu . Classical Density Functional Theory for Understanding Electrochemical Interface. University Chemistry, 2025, 40(3): 148-152. doi: 10.12461/PKU.DXHX202405166
7. [7]
  Kaifu Zhang , Shan Gao , Bin Yang . Application of Theoretical Calculation with Fun Practice in Raman Spectroscopy Experimental Teaching. University Chemistry, 2025, 40(3): 62-67. doi: 10.12461/PKU.DXHX202404045
8. [8]
  Jingjing QING , Fan HE , Zhihui LIU , Shuaipeng HOU , Ya LIU , Yifan JIANG , Mengting TAN , Lifang HE , Fuxing ZHANG , Xiaoming ZHU . Synthesis, structure, and anticancer activity of two complexes of dimethylglyoxime organotin. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1301-1308. doi: 10.11862/CJIC.20240003
9. [9]
  Xiaoling LUO , Pintian ZOU , Xiaoyan WANG , Zheng LIU , Xiangfei KONG , Qun TANG , Sheng WANG . Synthesis, crystal structures, and properties of lanthanide metal-organic frameworks based on 2, 5-dibromoterephthalic acid ligand. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1143-1150. doi: 10.11862/CJIC.20230271
10. [10]
  Tianyun Chen , Ruilin Xiao , Xinsheng Gu , Yunyi Shao , Qiujun Lu . Synthesis, Crystal Structure, and Mechanoluminescence Properties of Lanthanide-Based Organometallic Complexes. University Chemistry, 2024, 39(5): 363-370. doi: 10.3866/PKU.DXHX202312017
11. [11]
  Shenhao QIU , Qingquan XIAO , Huazhu TANG , Quan XIE . First-principles study on electronic structure, optical and magnetic properties of rare earth elements X (X=Sc, Y, La, Ce, Eu) doped with two-dimensional GaSe. Chinese Journal of Inorganic Chemistry, 2024, 40(11): 2250-2258. doi: 10.11862/CJIC.20240104
12. [12]
  Ran HUO , Zhaohui ZHANG , Xi SU , Long CHEN . Research progress on multivariate two dimensional conjugated metal organic frameworks. Chinese Journal of Inorganic Chemistry, 2024, 40(11): 2063-2074. doi: 10.11862/CJIC.20240195
13. [13]
  Maitri Bhattacharjee , Rekha Boruah Smriti , R. N. Dutta Purkayastha , Waldemar Maniukiewicz , Shubhamoy Chowdhury , Debasish Maiti , Tamanna Akhtar . Synthesis, structural characterization, bio-activity, and density functional theory calculation on Cu(Ⅱ) complexes with hydrazone-based Schiff base ligands. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1409-1422. doi: 10.11862/CJIC.20240007
14. [14]
  Xiaochen Zhang , Fei Yu , Jie Ma . 多角度数理模拟在电容去离子中的前沿应用. Acta Physico-Chimica Sinica, 2024, 40(11): 2311026-. doi: 10.3866/PKU.WHXB202311026
15. [15]
  Lu XU , Chengyu ZHANG , Wenjuan JI , Haiying YANG , Yunlong FU . Zinc metal-organic framework with high-density free carboxyl oxygen functionalized pore walls for targeted electrochemical sensing of paracetamol. Chinese Journal of Inorganic Chemistry, 2024, 40(5): 907-918. doi: 10.11862/CJIC.20230431
16. [16]
  Yaofeng Yuan , Keyin Ye , Chunfa Xu , Hong Yan , Yuanming Li . Fostering an International Perspective in Postgraduate Student Teaching: A Case Study of the Organic Structure Analysis Course. University Chemistry, 2024, 39(6): 145-150. doi: 10.3866/PKU.DXHX202402024
17. [17]
  Yi DING , Peiyu LIAO , Jianhua JIA , Mingliang TONG . Structure and photoluminescence modulation of silver(Ⅰ)-tetra(pyridin-4-yl)ethene metal-organic frameworks by substituted benzoates. Chinese Journal of Inorganic Chemistry, 2025, 41(1): 141-148. doi: 10.11862/CJIC.20240393
18. [18]
  Yonghui ZHOU , Rujun HUANG , Dongchao YAO , Aiwei ZHANG , Yuhang SUN , Zhujun CHEN , Baisong ZHU , Youxuan ZHENG . Synthesis and photoelectric properties of fluorescence materials with electron donor-acceptor structures based on quinoxaline and pyridinopyrazine, carbazole, and diphenylamine derivatives. Chinese Journal of Inorganic Chemistry, 2024, 40(4): 701-712. doi: 10.11862/CJIC.20230373
19. [19]
  Yinwu Su , Xuanwen Zheng , Jianghui Du , Boda Li , Tao Wang , Zhiyan Huang . Green Synthesis of 1,3-Dibromoacetone Using Halogen Exchange Method: Recommending a Basic Organic Synthesis Teaching Experiment. University Chemistry, 2024, 39(5): 307-314. doi: 10.3866/PKU.DXHX202311092
20. [20]
  Yongzhi LI , Han ZHANG , Gangding WANG , Yanwei SUI , Lei HOU , Yaoyu WANG . A two-dimensional metal-organic framework for the determination of nitrofurantoin and nitrofurazone in aqueous solution. Chinese Journal of Inorganic Chemistry, 2025, 41(2): 245-253. doi: 10.11862/CJIC.20240307

Get Citation

PDF

XML

Metrics

PDF Downloads(917)
Abstract views(1055)
HTML views(21)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142