Efficiency difference between furan- and thiophene-based D–π–A dyes in DSSCs explained by theoretical calculations |
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| Authors: | Xingyi Jin Libo Sun Dongyuan Li Cheng-Long Wang Fu-Quan Bai |
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| Affiliation: | 1st Department of Neurosurgery, China-Japan Union Hospital, Jilin University, Xiantai Street No. 126, Changchun 130033 People''s Republic of China.; Key Laboratory of Theoretical and Computational Chemistry, International Joint Research Laboratory of Nano-Micro Architecture Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023 People''s Republic of China |
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| Abstract: | The performance of two donor–π-bridge–acceptor type phenothiazine dyes bearing different π-bridges (furan and thiophene) was investigated by density functional theory and time-dependent density functional theory to explore the reasons for the differences in DSSC efficiency. It was revealed that dye1 with furan showed higher short-circuit photocurrent density due to its larger driving force and better light harvesting efficiency compared with dye2. Moreover, a larger number of photo-injected electrons into TiO2 for dye1 leads to higher open-circuit photovoltage. Our results indicate that furan could be used as a promising π-bridge to improve the efficiency of PTZ dyes. We hope that our work can provide a theoretical basis and view for designing efficient dyes in dye-sensitized solar cells (DSSCs).The performance of two D–π–A type phenothiazine dyes bearing different π-bridges (furan and thiophene) was investigated by DFT and TDDFT to explore the reasons for the differences in DSSC efficiency. |
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