Computational Study of Anthocyanin as Active Material in Dye-Sensitized Solar Cell

Abstract

Computational calculations for anthocyanin (anthocyanidin-3-monoglucoside) compounds were performed to get structure and electronic properties from the three of anthocyanin which has potential as active material in the dye-sensitized solar cell. The calculations use Density Functional Theory (DFT) with B3LYP functional and 6-31G(d) for ground state geometry optimization and Time Dependent-Density Functional Theory (TD-DFT) for excited states single point calculation. All the calculations were conducted in the gas phase. Geometry optimization calculations show that structures of anthocyanin compounds are not planar. Single point calculation for excited states shows absorption wavelength is shorter than experimental data, with a difference between 7.3% to 8.3%. The density of HOMO-LUMO is spread only on anthocyanidin part. The LUMO density of the three compounds is mostly in the anchoring group. In terms of excitation energy from the composition of excitation and distribution of HOMO-LUMO, cyanidin-3-monoglucoside shows better potency as active material in dye-sensitized solar cells.