"Combined Experimental and DFT/TDDFT Study of Berry Dye Chelated Tio2 for DSSC Applications"

Abstract

Berry dyes were investigated experimentally and theoretically empathize the importance of anchoring group (hydroxyl group) properties. Density functional theory (DFT) is adapted to study pelargonidin dye present in the natural berry shows good oscillator strength (f) and light harvesting efficiency (LHE). XRD and FESEM studies show the formation of titanium dioxide (TiO2) spherically shaped nanocrystallite. The berry dye and pelargonidin sensitized with TiO2were investigated by UV-Vis Spectra and FTIR results were compared with theoretical results. Intramolecular charge transfer (ICT) in the pelargonidin-TiO2system studied using DFT and TD-DFT methods.