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

• 来源期刊: 中国物理（英文版）
• 关键词: few-state model two-photon absorption density-functional theory
• 年，卷（期）: 2005,（1）
• 页码范围: 115-119
• 页数: 5页
• 语种: 英文

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.