Computational Investigations on Bis‐(ferrocenylmethyl)‐Based Sulphur Rich Sensitizers for Dye‐Sensitized Solar Cells

Abstract

AbstractIn this work, a computational investigation of ferrocene (Fc)‐based compounds FcCH2CS3CH2Fc (1) and FcCH2SSCH2Fc (2) sensitizer for dye‐sensitized solar cells (DSSCs) has been carried out to comprehend the photophysical and photo‐electrochemical properties. The density functional theory (DFT) and time‐dependent DFT (TD‐DFT) were employed to assess the photovoltaic parameters of the compounds. The frontier molecular orbital analysis revealed the electron density distribution at HOMO and LUMO, which clearly demonstrates the charge separation within the compounds. The electronic absorption spectra are simulated using the TD‐DFT method to comprehend the ability of the compounds to harvest sunlight and efficiently act as photosensitizer. Simulation of electronic spectra of dye@TiO2 cluster exhibits that the absorption coefficient of compound 1 is higher than compound 2 due to the greater extent of charge transfer from the dye to the TiO2 cluster. These computational findings are corroborated by the reported photovoltaic performance of the compounds.