Quantum Chemical Investigations Aimed at Modeling Highly Efficient Zinc Porphyrin Dye Sensitized Solar Cells

Overview

Journal J Mol Model

Publisher Springer

Specialty Molecular Biology

Date 2012 May 4

PMID 22552753

Citations 4

Authors

Ahmad Irfan

Naz Hina

Abdullah G Al-Sehemi

Abdullah M Asiri

Affiliations

Soon will be listed here.

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.

Citing Articles

Molecular Structure of Nickel Octamethylporphyrin-Rare Experimental Evidence of a Ruffling Effect in Gas Phase.

Pogonin A, Otlyotov A, Minenkov Y, Semeikin A, Zhabanov Y, Shlykov S Int J Mol Sci. 2022; 23(1).

PMID: 35008747 PMC: 8745403. DOI: 10.3390/ijms23010320.

Nature of Optical Excitations in Porphyrin Crystals: A Joint Experimental and Theoretical Study.

Palummo M, Raimondo L, Hogan C, Goletti C, Trabattoni S, Sassella A J Phys Chem Lett. 2021; 12(2):869-875.

PMID: 33428409 PMC: 8023704. DOI: 10.1021/acs.jpclett.0c03581.

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Pogonin A, Shagurin A, Savenkova M, Telegin F, Marfin Y, Vashurin A Molecules. 2020; 25(22).

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An electro-optical and electron injection study of benzothiazole-based squaraine dyes as efficient dye-sensitized solar cell materials: a first principles study.

Al-Fahdan N, Asiri A, Irfan A, Basaif S, El-Shishtawy R J Mol Model. 2014; 20(12):2517.

PMID: 25420702 DOI: 10.1007/s00894-014-2517-9.

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