中国物理B ›› 2005, Vol. 14 ›› Issue (1): 115-119.doi: 10.1088/1009-1963/14/1/021

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Theoretical studies on nonlinear optical properties of two newly synthesized compounds: EPVPC and OPVPC

孙元红1, 赵珂1, 王传奎2, 罗毅3, 延云兴4, 陶绪堂4, 蒋民华4   

  1. (1)Department of Physics, Shandong Normal University,250014, Jinan, China; (2)Department of Physics, Shandong Normal University,250014, Jinan, China;Laboratory of Theoretical Chemistry, Royal Institute of Technology, SCFAB, S-10691 Stockholm, Sweden; (3)Laboratory of Theoretical Chemistry, Royal Institute of Technology, SCFAB, S-10691 Stockholm, Sweden; (4)State Key Laboratory of Crystal Materials, Shandong University, Jinan,250100, China
  • 收稿日期:2004-05-17 修回日期:2004-08-23 出版日期:2005-01-20 发布日期:2005-01-20
  • 基金资助:
    Project supported by the National Natural Foundation of China (Grant No 10274044) and the Foundation of University Key Teachers by the Ministry of Education of China

Theoretical studies on nonlinear optical properties of two newly synthesized compounds: EPVPC and OPVPC

Sun Yuan-Hong (孙元红)a, Zhao Ke (赵珂)a, Wang Chuan-Kui (王传奎)ab, Luo Yi (罗毅)b, Yan Yun-Xing (延云兴)c, Tao Xu-Tang (陶绪堂)c, Jiang Min-Hua (蒋民华)c   

  1. a Department of Physics, Shandong Normal University, 250014 Jinan, China; b Laboratory of Theoretical Chemistry, Royal Institute of Technology, SCFAB, S-10691 Stockholm, Sweden; c State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, China
  • Received:2004-05-17 Revised:2004-08-23 Online:2005-01-20 Published:2005-01-20
  • Supported by:
    Project supported by the National Natural Foundation of China (Grant No 10274044) and the Foundation of University Key Teachers by the Ministry of Education of China

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摘要： The nonlinear optical properties of two newly synthesized molecules 9-Ethyl-3-{\{}2-[4-(2-Pyridin-4-yl-vinyl)-phenyl]-vinyl{\}}-9H-carbazole (EPVPC) and 9-Octadecyl-3-{\{}2-[4-(2-Pyridin-4-yl-vinyl)-phenyl]-vinyl{\}}-9H-carbazole (OPVPC) have been studied with hybrid density functional theory (DFT/B3LYP). The generalized few-state model is employed to calculate the two-photon absorption cross sections of the compounds. The theoretical results are in good agreement with the available experimental measurements. It is found that the maximal two-photon absorption (TPA) cross sections of the compounds can be well described by a three-state model. The numerical simulation shows that both compounds have large two-photon absorption (TPA) cross sections and, furthermore, OPVPC displays a little stronger TPA activity than EPVPC in a lower frequency region.

关键词: few-state model, two-photon absorption, density-functional theory

Abstract: The nonlinear optical properties of two newly synthesized molecules 9-Ethyl-3-{2-[4-(2-Pyridin-4-yl-vinyl)-phenyl]-vinyl}-9H-carbazole (EPVPC) and 9-Octadecyl-3-{2-[4-(2-Pyridin-4-yl-vinyl)-phenyl]-vinyl}-9H-carbazole (OPVPC) have been studied with hybrid density functional theory (DFT/B3LYP). The generalized few-state model is employed to calculate the two-photon absorption cross sections of the compounds. The theoretical results are in good agreement with the available experimental measurements. It is found that the maximal two-photon absorption (TPA) cross sections of the compounds can be well described by a three-state model. The numerical simulation shows that both compounds have large two-photon absorption (TPA) cross sections and, furthermore, OPVPC displays a little stronger TPA activity than EPVPC in a lower frequency region.

Key words: few-state model, two-photon absorption, density-functional theory

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