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Quantum chemical investigations aimed at modeling highly efficient zinc porphyrin dye sensitized solar cells

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Abstract

Zinc tetraphenylporphyrin (ZnTPP) was modified by a push-pull strategy and then density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations were performed for the resulting derivatives. The smallest HOMO–LUMO energy gaps were found in ZnTPP-6 and ZnTPP-7, which had nitro substituents and a conjugated chain, while the largest was observed for ZnTPP-5. The energy gaps of all of the systems designed in this work were smaller than that of ZnTPP. Clear intramolecular charge transfer was observed from donor to acceptor in ZnTPP-6 and ZnTPP-7, which had nitro groups at positions R8, R9, and R10, as well as in ZnTPP-3 and ZnTPP-4, which had cyano groups at those positions. The narrow band gaps (compared to that of ZnTPP) of these designed systems, where the LUMO is above the conduction band of TiO2 and the HOMO is below the redox couple, indicate that they are efficient sensitizers. The B bands of these newly designed derivatives, except for ZnTPP-5, are redshifted compared with the B band of ZnTPP.

The comprehensive intra charge transfer has been observed from highest occupied molecular orbitals to lowest unoccupied molecular orbitals. The LUMO of the designed systems lying above the conduction band of TiO2 and HOMO below the redox couple as well as the narrow band gap compared to ZnTPP showed that new designed materials would be efficient sensitizers.

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Acknowledgments

We are thankful to King Khalid University for its support and for providing the facilities needed to carry out the research work.

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Authors and Affiliations

  1. Chemistry Department, Faculty of Science, King Khalid University, Abha, Saudi Arabia

    Ahmad Irfan & Abdullah G. Al-Sehemi

  2. Institute of Chemistry, University of the Punjab, Lahore, 54590, Pakistan

    Naz Hina

  3. Chemistry Department, Faculty of Science, King Abdulaziz University, P.O. Box 80203, Jeddah, 21589, Saudi Arabia

    Abdullah M. Asiri

  4. Center of Excellence for Advanced Materials Research, King Abdulaziz University, P.O. Box 80203, Jeddah, 21589, Saudi Arabia

    Abdullah M. Asiri

Authors
  1. Ahmad Irfan
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  2. Naz Hina
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  3. Abdullah G. Al-Sehemi
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  4. Abdullah M. Asiri
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Correspondence to Ahmad Irfan.

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Irfan, A., Hina, N., Al-Sehemi, A.G. et al. Quantum chemical investigations aimed at modeling highly efficient zinc porphyrin dye sensitized solar cells. J Mol Model 18, 4199–4207 (2012). https://doi.org/10.1007/s00894-012-1421-4

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  • DOI: https://doi.org/10.1007/s00894-012-1421-4

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