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

• 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.

Nyckelord

few-state model

two-photon absorption

density-functional theory

absorption cross-sections

2-photon absorption

multibranched structures

chromophores

molecules

derivatives

acceptor

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