Metallo-dithiaporphyrin pigments for bulk-heterojunction solar cell applications: <i>ab initio</i> investigation of structural and optoelectronic properties - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue RSC Advances Année : 2023

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

Résumé

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 (V OC) value increases when Ru(II) in Ru(S 2 TTP)Cl 2 (S 2 TTP = 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(S 2 TTP)Cl 2. Hence M(S 2 TTP)Cl 2 (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.
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hal-04302730 , version 1 (23-11-2023)

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Mohamed Yassine Doggui, Mohamed Oussama Zouaghi, Gilles Frapper, Frédéric Guégan, Youssef Arfaoui. Metallo-dithiaporphyrin pigments for bulk-heterojunction solar cell applications: ab initio investigation of structural and optoelectronic properties. RSC Advances, 2023, 13 (48), pp.33943 - 33956. ⟨10.1039/d3ra05063g⟩. ⟨hal-04302730⟩
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