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The effect of anchoring group number on molecular structures and absorption spectra of triphenylamine sensitizers: a computational study

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Abstract

The molecular structures and absorption spectra of triphenylamine dyes containing different numbers of anchoring groups (S1-S3) were investigated by density functional theory (DFT) and time-dependent DFT. The calculated geometries indicate that strong conjugation is formed in the dyes. The interfacial charge transfer between the TiO2 electrode and S1-S3 are electron injection processes from the excited dyes to the semiconductor conduction band. The simulated absorption bands are assigned to π → π* transitions according to the qualitative agreement between the experimental and calculated results. The effect of anchoring group number on the molecular structures, absorption spectra and photovoltaic performance were comparatively discussed.

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Acknowledgments

This work was supported by the Natural Science Foundation of China (No.51003082), and the Educational Commission of Hubei Province (Q20101606). The authors gratefully wish to express their thanks to the reviewers for critically reviewing the manuscript and making important suggestions.

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Authors and Affiliations

  1. College of Materials Science & Engineering, Wuhan Textile University, 430073, Wuhan, China

    Jie Xu, Ligen Zhu, Lei Wang, Li Liu, Zikui Bai, Luoxin Wang & Weilin Xu

  2. Key Lab of Green Processing & Functional Textiles of New Textile Materials, Ministry of Education, Wuhan Textile University, 430073, Wuhan, China

    Jie Xu

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  1. Jie Xu
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  2. Ligen Zhu
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  3. Lei Wang
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  4. Li Liu
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  7. Weilin Xu
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Correspondence to Jie Xu.

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Xu, J., Zhu, L., Wang, L. et al. The effect of anchoring group number on molecular structures and absorption spectra of triphenylamine sensitizers: a computational study. J Mol Model 18, 1767–1777 (2012). https://doi.org/10.1007/s00894-011-1208-z

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  • DOI: https://doi.org/10.1007/s00894-011-1208-z

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