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