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

作　　者：XIA Hongqiang WANG Jian JIA Ran WANG Qin ZHANG Hongxing 

机构地区：[1]State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130021, P. R. China

出　　处：《Chemical Research in Chinese Universities》2015年第2期276-280,共5页高等学校化学研究（英文版）

基　　金：Supported by the National Natural Science Foundation of China（Nos.21173096, 21203071） and the Natural Science Foundation of Jilin Province, China（No.201215031）.

摘　　要：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.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.

关 键 词：Dye-sensitized solar cell Density functional theory Push-pull zinc porphyrin Absorption spectrum Intramolecular charge transfer 

分 类 号：O641.3[理学—物理化学] TM914.4[理学—化学]