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Tuning the electronic structures and related properties of phenothiazine-based donor-π-acceptor dyes for dye-sensitized solar cells: a theoretical study

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Abstract

Two phenothiazine-based organic D-π-A dyes V5 and V7 used in DSSCs with difference in π spacer were theoretically studied and verified using density functional theory and time-dependent density functional theory to shed light on how the π spacer influences the performance of the dye. The change of short-circuit current density (J SC) and open-circuit photovoltage (V OC) between V5 and V7 was demonstrated by means of the light-harvesting efficiency and the energy differences eV OC between E LUMO and E CB, respectively. A novel dye namely VX was designed by replacing the thiophene unit in V7 with an electron-rich 3,4-ethylenedioxythiophene unit. The theoretical results revealed that compared with V7, the VX dye is expected to show better performance in the DSSC field.

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Acknowledgments

This work was supported by the Natural Science Foundation of China (No. 51003082 and No. 61108033), the Natural Science Foundation of Hubei Province (No. 2012FFA098 and No. 2013CFB064), the Young People Project of Wuhan Science and Technology Bureau (No. 201271031381) and the Science and Technology Research Project of Education Department of Hubei Province (Q20132601).

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Authors and Affiliations

  1. Hubei Key Laboratory of Low Dimensional Optoelectronic Materials and Devices, Hubei University of Arts and Science, Xiangyang, China

    Guijie Liang & Zhicheng Zhong

  2. State Key Laboratory of New Textile Materials and Advanced Processing Technology, College of Materials Science and Engineering, Wuhan Textile University, Wuhan, China

    Ye Yuan, Daxiang Wang & Jie Xu

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  1. Guijie Liang
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  2. Ye Yuan
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  3. Daxiang Wang
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  4. Zhicheng Zhong
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  5. Jie Xu
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Correspondence to Jie Xu.

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Liang, G., Yuan, Y., Wang, D. et al. Tuning the electronic structures and related properties of phenothiazine-based donor-π-acceptor dyes for dye-sensitized solar cells: a theoretical study. Monatsh Chem 145, 1737–1744 (2014). https://doi.org/10.1007/s00706-014-1260-3

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  • DOI: https://doi.org/10.1007/s00706-014-1260-3

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