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Effects of Several Auxiliary Acceptors and Anchoring Groups on Charge Transfer and Photophysical Properties of D-A-π-A Type DSSCs: A DFT Study

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Abstract

In this paper, we performed theoretical studies on the twelve D-A-π-A type organic dyes (G-1 ~ G-3, M-1 ~ M-3, J-1 ~ J-3, and S-1 ~ S-3) with 9-phenylcarbazole as the electron donor in anticipation of the application of these dyes in dye-sensitized solar cells (DSSCs). DFT and TD-DFT methods are applied to investigate in detail the molecular geometries, frontier molecular orbitals (FMOs), absorption spectra, charge density difference (CDD), and transition density matrix (TDM) of several dyes. The results show that the M-series (M-1 ~ M-3) dyes have the largest dihedral angles between the electron donor and the auxiliary acceptor and also has the largest energy gaps in HOMO–LUMO orbitals, which greatly reduces the charge transfer efficiency. Finally, the UV–Vis absorption spectra inferred that the anchoring groups modified with o-nitrobenzoic acid (G-3, M-3, J-3, S-3) can red-shift the absorption peaks of the dyes, which results in higher light-harvesting efficiency and improves the power conversion efficiency of DSSCs. Overall, all of these dyes contribute to the improvement of photovoltaic power conversion efficiency and have potential for application in DSSCs devices.

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No datasets were generated or analysed during the current study.

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Authors and Affiliations

  1. Houston International Institute, Dalian Maritime University, Dalian, 110626, People’s Republic of China

    Mingjianshuo Gong, Xuanchen Dong & Yi Yang

  2. College of Navigation, Dalian Maritime University, Dalian, 110626, People’s Republic of China

    Lingpeng Zeng & Wenbo Wang

  3. College of Science, University of Science and Technology Liaoning, Anshan, 114051, People’s Republic of China

    Zhenshuo Yu & Songhao Wang

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  1. Mingjianshuo Gong
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  2. Lingpeng Zeng
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  4. Xuanchen Dong
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  7. Yi Yang
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Contributions

G.M.J.S. and Z.L.P. are responsible for manuscript writing. W.W.B. and Y.Z.S. are responsible for data processing. D.X.C. and Y.Y. are responsible for article proofreading. W.S.H. is responsible for graphic beautification.

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Correspondence to Xuanchen Dong or Yi Yang.

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Gong, M., Zeng, L., Wang, W. et al. Effects of Several Auxiliary Acceptors and Anchoring Groups on Charge Transfer and Photophysical Properties of D-A-π-A Type DSSCs: A DFT Study. J Fluoresc (2024). https://doi.org/10.1007/s10895-024-03685-x

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