Quantum chemical designing of 2-(3,4-dihydroxyphenyl)-3,5,7- trihydroxychromenium as a efficient sensitizer for dye sensitized solar cell

Abstract

In this study we have designed six metal free D–π–A system and evaluated their optimum properties for Dye sensitized solar cell (DSSC). The ground state geometries, electronic properties, light harvesting efficiency, and electronic absorption spectra of these dyes were studied using Density functional theory and Time dependant density functional theory. All these calculations were performed in the gas phase and Dimethylformamide, Dichloromethane as solvent. Our theoretical calculation reveals that the designed metal free organic dyes are good candidate for DSSC applications.