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2,3′-Diamino-4,4′-stilbenedicarboxylic acid sensitizer for dye-sensitized solar cells: quantum chemical investigations

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Abstract

The metal-free organic dye sensitizer 2,3′-diamino-4,4′-stilbenedicarboxylic acid has been investigated for the first time for dye-sensitized solar cell applications. Density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations (performed using the hybrid functional B3LYP) were carried out to analyze the geometry, electronic structure, polarizability, and hyperpolarizability of 2,3′-diamino-4,4′-stilbenedicarboxylic acid used as a dye sensitizer. A TiO2 cluster was used as a model semiconductor when attempting to determine the conversion efficiency of the selected dye sensitizer. Our TD-DFT calculations demonstrated that the twenty lowest-energy excited states of 2,3′-diamino-4,4′-stilbenedicarboxylic acid are due to photoinduced electron-transfer processes. Moreover, interfacial electron transfer between a TiO2 semiconductor electrode and the dye sensitizer occurs through electron injection from the excited dye to the semiconductor’s conduction band. Results reveal that metal-free 2,3′-diamino-4,4′-stilbenedicarboxylic acid is a simple and efficient sensitizer for dye-sensitized solar cell applications.

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Acknowledgments

One of the authors, Dr. C. Nithya, wishes to thank the Department of Science and Technology, India, for an INSPIRE Faculty Award.

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Authors and Affiliations

  1. Department of Physics, Periyar University, Salem, 636 011, Tamil Nadu, India

    Palanivel Senthilkumar & Ponnusamy Munusamy Anbarasan

  2. Centre for Energy and Environmental Science and Technology, National Institute of Technology, Tiruchirappalli, 620 015, Tamil Nadu, India

    Chandrasekaran Nithya

Authors
  1. Palanivel Senthilkumar
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  2. Chandrasekaran Nithya
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  3. Ponnusamy Munusamy Anbarasan
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Correspondence to Ponnusamy Munusamy Anbarasan.

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Senthilkumar, P., Nithya, C. & Anbarasan, P.M. 2,3′-Diamino-4,4′-stilbenedicarboxylic acid sensitizer for dye-sensitized solar cells: quantum chemical investigations. J Mol Model 19, 4561–4573 (2013). https://doi.org/10.1007/s00894-013-1953-2

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  • DOI: https://doi.org/10.1007/s00894-013-1953-2

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