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 (V_OC) 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 p

SUBMITTER: Yassine Doggui M 

PROVIDER: S-EPMC10658218 | biostudies-literature | 2023 Nov

REPOSITORIES: biostudies-literature