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

Journal of Molecular Modeling
Ahmad IrfanAbdullah M Asiri

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 TiO(2) 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.

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Citations

Jul 10, 2013·Journal of Molecular Graphics & Modelling·Ahmad IrfanMohammad Sultan Al-Assiri
Aug 19, 2015·Dalton Transactions : an International Journal of Inorganic Chemistry·Jagannath Bhuyan
Aug 9, 2013·Proceedings of the National Academy of Sciences of the United States of America·Bert Van Bocxlaer, Gene Hunt
Nov 21, 2020·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Alexander E PogoninArthur S Vashurin
Jan 12, 2021·The Journal of Physical Chemistry Letters·Maurizia PalummoAdele Sassella

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