Theoretical Studies on the Absorption Spectra and Intramolecular Charge Transfer of Push-pull Zinc Porphyrin Dyes for Dye-sensitized Solar Cells

doi:10.1007/s40242-015-4342-9

Abstract

Abstract:

The electronic structures, absorption spectra and intramolecular charge transfer properties of five push-pull zinc porphyrin analogs with different donor group and π bridge have been investigated by density functio- nal theory(DFT) and TD(time-dependent)-DFT approach. The results show that the asymmetrical substituted diphenylamine group is favorable to the Q-band absorption of porphyrin dyes. The absence of the acetylenic bond in the π bridge part leads to the result that the B-band and the Q-band are blue-shifted and their absorption strength become weaker compared with that containing acetylenic bond, respectively. The introduction of the benzothiadiazole into the π bridge improves the intramolecular charge transfer.

Key words: Dye-sensitized solar cell, Density functional theory, Push-pull zinc porphyrin, Absorption spectrum, Intramolecular charge transfer

XIA Hongqiang, WANG Jian, JIA Ran, WANG Qin, ZHANG Hongxing. Theoretical Studies on the Absorption Spectra and Intramolecular Charge Transfer of Push-pull Zinc Porphyrin Dyes for Dye-sensitized Solar Cells[J]. Chemical Research in Chinese Universities, 2015, 31(2): 276-280.

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