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Molecular design of donor-acceptor dyes for efficient dye-sensitized solar cells I: a DFT study

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Abstract

Dye-sensitized solar cells (DSSCs) have drawn great attention as low cost and high performance alternatives to conventional photovoltaic devices. The molecular design presented in this work is based on the use of pyran type dyes as donor based on frontier molecular orbitals (FMO) and theoretical UV-visible spectra in combination with squaraine type dyes as an acceptor. Density functional theory has been used to investigate several derivatives of pyran type dyes for a better dye design based on optimization of absorption, regeneration, and recombination processes in gas phase. The frontier molecular orbital (FMO) of the HOMO and LUMO energy levels plays an important role in the efficiency of DSSCs. These energies contribute to the generation of exciton, charge transfer, dissociation and exciton recombination. The computations of the geometries and electronic structures for the predicted dyes were performed using the B3LYP/6–31+G** level of theory. The FMO energies (EHOMO, ELUMO) of the studied dyes are calculated and analyzed in the terms of the UV- visible absorption spectra, which have been examined using time-dependent density functional theory (TD-DFT) techniques. This study examined absorption properties of pyran based on theoretical UV- visible absorption spectra, with comparisons between TD-DFT using B3LYP, PBE, and TPSSH functionals with 6–31+G (d) and 6–311++G** basis sets. The results provide a valuable guide for the design of donor-acceptor (D-A) dyes with high molar absorptivity and current conversion in DSSCs. The theoretical results indicated 4-(dicyanomethylene)-2-methyl-6-(p-dimethylaminostyryl)-4H-pyran dye (D2-Me) can be effectively used as a donor dye for DSSCs. This dye has a low energy gap by itself and a high energy gap with squaraine acceptor type dye, the design that reduces the recombination and improves the photocurrent generation in solar cell.

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Acknowledgments

This Project was funded by the King Abdulaziz City for Science and Technology (KACST) under grant number 11-ENE1531-03. The authors, therefore, acknowledge with thanks KACST for support for Scientific Research. Also, the authors appreciate the kind cooperation provided by the Deanship of Scientific Research (DSR), King Abdulaziz University.

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Authors and Affiliations

  1. Chemistry Department, Faculty of Science, King Abdulaziz University, Jeddah, 208203, Saudi Arabia

    Reda M. El-Shishtawy, Abdullah M. Asiri, Saadullah G. Aziz & Shaaban A. K. Elroby

  2. Dyeing, Printing and Textile Auxiliaries Department, Textile Research Division, National Research Center, Dokki, Cairo, 12622, Egypt

    Reda M. El-Shishtawy

  3. The Center of Excellence for Advanced Materials Research, King Abdulaziz University, Jeddah, 21589, Saudi Arabia

    Abdullah M. Asiri

  4. Chemistry Department, Faculty of Science, Benisuief University, Benisuief, 6251, Egypt

    Shaaban A. K. Elroby

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  1. Reda M. El-Shishtawy
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  2. Abdullah M. Asiri
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  3. Saadullah G. Aziz
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Correspondence to Reda M. El-Shishtawy or Shaaban A. K. Elroby.

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El-Shishtawy, R.M., Asiri, A.M., Aziz, S.G. et al. Molecular design of donor-acceptor dyes for efficient dye-sensitized solar cells I: a DFT study. J Mol Model 20, 2241 (2014). https://doi.org/10.1007/s00894-014-2241-5

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  • DOI: https://doi.org/10.1007/s00894-014-2241-5

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