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
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
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.
Received: 17 May 2004
Revised: 23 August 2004
Accepted manuscript online:
Fund: 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
Cite this article:
Sun Yuan-Hong (孙元红), Zhao Ke (赵珂), Wang Chuan-Kui (王传奎), Luo Yi (罗毅), Yan Yun-Xing (延云兴), Tao Xu-Tang (陶绪堂), Jiang Min-Hua (蒋民华) Theoretical studies on nonlinear optical properties of two newly synthesized compounds: EPVPC and OPVPC 2005 Chinese Physics 14 115
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