Theoretical study of new ruthenium-based dyes for dye-sensitized solar cells.

Two relevant, recently reported, ruthenium-based complexes to be used as sensitizers in Grätzel photovoltaic cells are theoretically studied. The UV/vis absorption spectra have been computed within the time-dependent density functional theory formalism. The obtained excitation energies are compared with the experimental results, and the nature of the transition is analyzed in terms of the electronic density. A preliminary study on the performance of different functionals against the equation of motion coupled cluster is performed on a smaller model system.