Theoretical Studies on Ruthenium Polypyridyl Complexes

Abstract

Using ab initio quantum chemical methods, we have investigated Ruthenium polypyridyl complexes, which are key components of dye-sensitized solar cells with the TiO2 semiconductor photoelectrode and the redox electrolyte solution. The optically allowed singlet excited states of Red-dyes are calculated by SAC (Symmetry adapted cluster)-CI (Configuration interaction) method with PCM (Polarizable continuous model) method to include the solvation effect. We have investigated the effects of the solvation and pH change effects to the absorption spectra. The ab initio calculations quantitatively well reproduced the experimental facts for the solvation and pH change effects. With the assistance of theoretical and computational chemistry approach, the reproduction of the experimental data with the ab initio calculations leads us to design of high-performance dye-sensitized solar cells without a lot of experimental trial and shorten the development periods for the optimal materials and the optimal conditions.