Issue 48, 2023, Issue in Progress

Metallo-dithiaporphyrin pigments for bulk-heterojunction solar cell applications: ab initio investigation of structural and optoelectronic properties

Abstract

Metallo-dithiaporphyrin small molecules have been designed by substituting Ru(II) with various transition metals at the same oxidation state (M = Mn, Fe, Ni, Cu) as donor materials for Bulk Heterojunction Organic Solar Cells (BHJ-OSCs). Density functional theory (DFT) and time-dependent DFT (TD-DFT) have been used to study the optoelectronic properties of metallo-dithiaporphyrin at various functionals and basis sets. We discovered that the open-circuit voltage (VOC) value increases when Ru(II) in Ru(S2TTP)Cl2 (S2TTP = tetra-p-tolyldithiaporphyrin) is substituted. In addition, the light harvesting efficiency (LHE) of nickel, manganese, and iron complexes was found to be similar to that of ruthenium, and the iron complex furthermore presented a comparable charge transfer in the excited state corresponding to the Q-band, compared to Ru(S2TTP)Cl2. Hence M(S2TTP)Cl2 (M = Mn, Fe, Ni) appear to be potential low cost candidate donor molecules within a bulk heterojunction solar cell. We further propose suitable engineered acceptor pigments, fitted to provide a good overall solar cell efficiency.

Graphical abstract: Metallo-dithiaporphyrin pigments for bulk-heterojunction solar cell applications: ab initio investigation of structural and optoelectronic properties

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Article information

Article type
Paper
Submitted
26 Jul 2023
Accepted
11 Nov 2023
First published
20 Nov 2023
This article is Open Access
Creative Commons BY-NC license

RSC Adv., 2023,13, 33943-33956

Metallo-dithiaporphyrin pigments for bulk-heterojunction solar cell applications: ab initio investigation of structural and optoelectronic properties

M. Yassine Doggui, M. Oussama Zouaghi, G. Frapper, F. Guegan and Y. Arfaoui, RSC Adv., 2023, 13, 33943 DOI: 10.1039/D3RA05063G

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