Simulation of natural dyes adsorbed on TiO2 for photovoltaic applications

摘要

The study of the electronic structure and optical properties of natural pigments using state of the art time-dependent first-principles calculations is presented to highlight their usefulness for photo electrochemical devices. Ground state geometries, UV-vis spectra and photovoltaic properties are reported. In the family of chosen anthocyanidins, it is observed that the frontier molecular orbitals (FMOs) are mainly localized over the whole molecule with exceptions noted for Delphinidin and Petunidin, while in the anthocyanins all the FMOs are localized over the three rings of the molecule, without any contribution of the glycoside motifs.