有机晶体材料DAST和DSTMS的电子结构与光学性质

doi:10.3866/PKU.WHXB201310292

Abstract

Abstract:

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 good 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.

Key words: Organic crystal, Electronic structure, Second harmonic generation response, Density functional theory

MSC2000:

O641

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 Phys. -Chim. Sin., 2013, 29(12): 2534-2542.

References

(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) 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) 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) 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) Meier, U.; Bösch, M.; Bosshard, C.; Pan, F.; Günter, P. J. Appl. Phys. 1998, 83, 3486. doi: 10.1063/1.366560
(6) Yang, Z.; Mutter, L.; Ruiz, B.; Aravazhi, S.; Stillhart, M.;Jazbinsek, M.; Gramlich, V.; Günter, P. Adv. Funct. Mater. 2007,17, 2018.
(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) Taniuchi, T.; Okada, S.; Nakanishi, H. Electronics Lett. 2004,40, 60. doi: 10.1049/el:20040036
(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) Yang, Z.; Jazbinsek, M.; Ruiz, B.; Aravazhi, S.; Gramlich, V.;Günter, P. Chem. Mater. 2007, 19, 3512. doi: 10.1021/cm070764e
(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) 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) 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) Hafner, J. J. Comput. Chem. 2008, 29, 2044. doi: 10.1002/jcc.v29:13
(15) Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996,77, 38.
(16) Grimme, S. J. Comput. Chem. 2006, 27, 1787. doi: 10.1002/
(17) Kresse, G.; Furthmuller. J. Comput. Mater. Sci. 1996, 6, 15. doi: 10.1016/0927-0256(96)00008-0
(18) Kresse, G.; Furthmuller, J. Phys. Rev. B 1996, 54, 11169. doi: 10.1103/PhysRevB.54.11169
(19) Rashkeev, S. N.; Lambrecht,W. R. L.; Segall, B. Phys. Rev. B1998, 57, 3905.
(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) 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) 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) Zhao, H. J.; Zhang, Y. F.; Chen, L. J. Am. Chem. Soc. 2012, 134,1993. doi: 10.1021/ja2109008
(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) Reshak,A. H.; Kamarudin, H.;Auluck S. J. Phys. Chem. B 2012,116, 4677. doi: 10.1021/jp3003036
(26) Luo, S. J.; Yang, J. T.; Du,W. F.; Laref, A. J. Phys. Chem. A2011, 115, 5192. doi: 10.1021/jp200164s
(27) Bauerle, D.; Betzler, K.; Hesse, H.; Kapphan, S.; Loose, P. Phys. Status Solidi A 1977, 42, 119.
(28) Levine, Z. H.; Allan, D. C. Phys. Rev. B 1993, 48, 7783. doi: 10.1103/PhysRevB.48.7783
(29) Lin, Z. S.;Wang, Z. Z.; Chen, C. T. J. Chem. Phys. 2003, 118,2349. doi: 10.1063/1.1533734
(30) Zyss, J.; Berthier, G. J. Chem. Phys. 1982, 77, 3635. doi: 10.1063/1.444266
(31) Godby, R.W.; Schluter, M.; Sham, L. J. Phys. Rev. B 1988, 37,10159. doi: 10.1103/PhysRevB.37.10159
(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) 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) Hann, R. A.; Bloor, D. Organic Materials for Non-linear Optics II; Royal Society of Chemistry: Great Britain, 1991, pp 108-114.
(35) Mutter, L. Nonlinear Optical Organic Crystals for PhotonicApplications. Ph. D. Dissertation, ETH Zurich, Switzerland,2007.
(36) Knöpfle, G.; Schlesser, R.; Ducret, R.; Günter, P. Nonlinear Opt.1995, 9, 143.
(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]	Xingang Fei, Haiyan Tan, Bei Cheng, Bicheng Zhu, Liuyang Zhang. 2D/2D Black Phosphorus/g-C₃N₄ S-Scheme Heterojunction Photocatalysts for CO₂ Reduction Investigated using DFT Calculations [J]. Acta Phys. -Chim. Sin., 2021, 37(6): 2010027-0.
[2]	Yawen Li, Guangren Na, Shulin Luo, Xin He, Lijun Zhang. Structural, Thermodynamical and Electronic Properties of All-Inorganic Lead Halide Perovskites [J]. Acta Phys. -Chim. Sin., 2021, 37(4): 2007015-0.
[3]	Yunfei Wang, Jianhua Liu, Mei Yu, Jinyan Zhong, Qisen Zhou, Junming Qiu, Xiaoliang Zhang. SnO₂ Surface Halogenation to Improve Photovoltaic Performance of Perovskite Solar Cells [J]. Acta Phys. -Chim. Sin., 2021, 37(3): 2006030-0.
[4]	Yiqing Wang,Shaohua Shen. Progress and Prospects of Non-Metal Doped Graphitic Carbon Nitride for Improved Photocatalytic Performances [J]. Acta Physico-Chimica Sinica, 2020, 36(3): 1905080-0.
[5]	Xuezhu Xiao, Xiaofang Cao, Dongbo Zhao, Chunying Rong, Shubin Liu. Quantification of Molecular Basicity for Amines: a Combined Conceptual Density Functional Theory and Information-Theoretic Approach Study [J]. Acta Physico-Chimica Sinica, 2020, 36(11): 1906034-0.
[6]	Zhichao Huang,Yazhong Dai,Xiaojie Wen,Dan Liu,Yuxuan Lin,Zhen Xu,Jian Pei,Kai Wu. Conformational Switching of Verdazyl Radicals on Au(111) [J]. Acta Physico-Chimica Sinica, 2020, 36(1): 1907043-0.
[7]	Jian Li,Cong Lin,Jianhua Lin,Junliang Sun. Application of Combining X-ray Diffraction and Electron Crystallography for Determination of Complex Inorganic Crystal Structure [J]. Acta Physico-Chimica Sinica, 2020, 36(1): 1907052-0.
[8]	Dan WANG,Xunlei DING,Henglu LIAO,Jiayu DAI. Methane Activation on (Au/Ag)₁-Doped Vanadium Oxide Clusters [J]. Acta Physico-Chimica Sinica, 2019, 35(9): 1005-1013.
[9]	Qiang CHEN,Li-Xue JIANG,Hai-Fang LI,Jiao-Jiao CHEN,Yan-Xia ZHAO,Sheng-Gui HE. Thermal Activation of Methane by Diatomic Vanadium Boride Cations [J]. Acta Physico-Chimica Sinica, 2019, 35(9): 1014-1020.
[10]	Mengru HAN,Yanan ZHOU,Xuan ZHOU,Wei CHU. Tunable Reactivity of MNi₁₂ (M = Fe, Co, Cu, Zn) Nanoparticles Supported on Graphitic Carbon Nitride in Methanation [J]. Acta Physico-Chimica Sinica, 2019, 35(8): 850-857.
[11]	Yue ZHAO,Jiatong CUI,Jichuang HU,Jiabi MA. Reactivities of VO_1–4⁺ Toward n-C_mH_2m+2 (m = 3, 5, 7) as Functions of Oxygen Content and Carbon Chain Length [J]. Acta Phys. -Chim. Sin., 2019, 35(5): 531-538.
[12]	Fuzhen BI,Xiao ZHENG,Chiyung YAM. First-Principles Study of Mixed Cation Methylammonium-Formamidinium Hybrid Perovskite [J]. Acta Phys. -Chim. Sin., 2019, 35(1): 69-75.
[13]	Jinyang XI,Yuma NAKAMURA,Tianqi ZHAO,Dong WANG,Zhigang SHUAI. Theoretical Studies on the Deformation Potential, Electron-Phonon Coupling, and Carrier Transports of Layered Systems [J]. Acta Phys. -Chim. Sin., 2018, 34(9): 961-976.
[14]	Martínez GONZÁLEZ Marco,Carlos CÁRDENAS,Juan I. RODRÍGUEZ,Shubin LIU,Farnaz HEIDAR-ZADEH,Ramón Alain MIRANDA-QUINTANA,Paul W. AYERS. Quantitative Electrophilicity Measures [J]. Acta Phys. -Chim. Sin., 2018, 34(6): 662-674.
[15]	Paul W. AYERS,Mel LEVY. Levy Constrained Search in Fock Space: An Alternative Approach to Noninteger Electron Number [J]. Acta Phys. -Chim. Sin., 2018, 34(6): 625-630.

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

PDF

Like

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Metrics

Comments

Recommended 0