Simulation of natural dyes adsorbed on TiO2 for photovoltaic applications

Conversely, the interaction between Cyanidin and Cyanidin 3,5-diglucoside with TiO2 as the semiconductor in its cluster and surface form was also studied using periodic density functional calculations for suitable supercell models representing the systems of interest. For the Cyanidin 3,5-diglucoside/TiO2 system the results showed that its highest occupied molecular orbital (HOMO) is located in the TiO2 bandgap and its lowest unoccupied molecular orbital (LUMO) is close to the TiO2 conduction band minimum (CB) leading to greatly enhanced visible light absorption.