期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 112, 期 17, 页码 7021-7028出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp0762673
关键词
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The static second-order nonlinear optical (NLO) properties on a series of two-dimensional A-pi-D-pi-A carbazole-cored chromophores were investigated by density functional theory (DFT). The carbazole heterocycles can be viewed as auxiliary donors in these compounds. It is found that the first hyperpolarizabilities of these two-dimensional NLO molecules are sensitive to the changing of heterocycles on the donor. Moreover, the orientation of the thiophene ring in the chromophore significantly affects the second-order NLO properties. According to the time-dependent DFT calculations, the low transition energy and strong charge transfer are the key factors to determine the first hyperpolarizability, and an auxiliary donor provides an intrinsic enhancement of the NLO response in set III.
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