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

• Published in: Chemical research in Chinese universities Vol. 31; no. 2; pp. 276 - 280
• Main Authors: Xia, Hongqiang, Wang, Jian, Jia, Ran, Wang, Qin, Zhang, Hongxing
• Format: Journal Article
• Language: English
• Published: Heidelberg Jilin University and The Editorial Department of Chemical Research in Chinese Universities 01.04.2015; State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry,Jilin University, Changchun 130021, P.R.China
• Subjects: Analytical Chemistry; Chemistry; Chemistry and Materials Science; Chemistry/Food Science; DFT方法; Inorganic Chemistry; Organic Chemistry; Physical Chemistry; 分子内电荷转移; 吸收光谱; 密度泛函理论; 时间依赖性; 染料敏化太阳能电池; 苯并噻二唑; 锌卟啉; Dye-sensitized solar cell; Density functional theory; Push-pull zinc porphyrin; Absorption spectrum; Intramolecular charge transfer
• ISSN: 1005-9040; 2210-3171
• DOI: 10.1007/s40242-015-4342-9

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 functional 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.