Theoretical evaluation of the photovoltaic performance of some porphyrinoid compounds as potential sensitizers in DSSCs

Abstract

This study investigates the effects of substituents and solvents on the photovoltaic properties of some selected porphyrinoid systems for application in dye-sensitized solar cells (DSSCs). Their photophysical and photovoltaic properties were studied in vacuum, acetonitrile (AcCN), dichloromethane (DCM), dimethyl sulfoxide (DMSO), and ethanol (EtOH) for possible application as sensitizers in DSSCs. Electronic absorption properties of the porphyrinoids were obtained via potential energy surface scan (PESs) calculations and TD-DFT, while their thermodynamic properties were obtained by DFT in the selected media. A total of twentyone compounds were generated by replacing one or all the original substituents in a porphyrinoid with -CO2H. The best performing sensitizers judging by their incident-photon conversion (IPCE) values were found to be Por2 (6.85 × 10-11) and Pht7 (6.63 × 10-11) with AcCN as the solvent. The compounds did not show considerable fascinating photovoltaic performance in the other solvents (DCM, DMSO and EtOH). Overall, the study predicts that Por2 and Pht7 are the best sensitizers among those investigated. It also shows the enduring property of AcCN as the most suitable solvent for photovoltaic activity.