Theoretical Examination of Efficiency of Anthocyanidins as Sensitizers in Dye-Sensitized Solar Cells

After experimental studies on the application of anthocyanidins as sensitizers in dye-sensitized solar cells (DSSCs) we have used computational methods to further elucidate the data obtained in the experimental study. In this study structural effects and electronic contributions of four anthocyanidins, cyanidin (Cy), delphinidin (Dp), malvidin (Mv) and pelargonidin (Pg), to improve the efficiency of DSSCs were investigated, using quantum chemical method, the density functional theory (DFT), to calculate parameters such as frontier molecular orbitals, band gap energies, reactivity descriptors.