Importance of Dynamics in Electron Excitation and Transfer of Organic Dyes

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• 作者：Laura L. Walkup ; Krishanthi C. Weerasinghe ; Minli Tao ; Xueqin Zhou ; Minhua Zhang ; Dongzhi Liu ; Lichang Wang
• 刊名：Journal of Physical Chemistry C
• 出版年：2010
• 出版时间：November 18, 2010
• 年：2010
• 卷：114
• 期：45
• 页码：19521-19528
• 全文大小：354K
• 年卷期：v.114,no.45(November 18, 2010)
• ISSN：1932-7455

文摘

Electron excitation and transfer of a triphenylamine derivative, triazine, anthraquinone, oxadiazole, triazine−anthraquinone, and triazine−oxadiazole were studied using density functional theory (DFT) and time-dependent DFT (TDDFT) calculations based on the B3LYP functional. The difference of the excitation wavelengths for anthraquinone using two basis sets, 6-311+G(d,p) and 6-31+G(d,p), was found to be within 4 nm. This indicates 6-31+G(d,p) can produce reasonable results and therefore is appropriate to use in calculations of large systems. The solvent effect on the electron excitation of these six molecules was investigated using three solvents: chloroform, dichloromethane, and ethanol. A red shift in excitation wavelength and enhanced absorption intensity were found in solution with respect to in vacuo condition. Furthermore, we introduced the concept of optically dynamic molecular orbitals (ODMOs) to account for the dynamic effect on electron transfer processes, which is critical in the interpretation of the results. A new dyad, consisting of the triphenylamine derivative−triazine−anthraquinone, is obtained to absorb triple photons of 510, 400, and 320 nm. We predict this new dyad will be a good candidate for use in solar cells.