title: Theoretical study of new ruthenium-based dyes for dye-sensitized solar cells.
abstract: 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.
authors.affiliation: Equipe de Chimie et Biochimie Théoriques, Institut Jean Barriol, Nancy Université, Vandoeuvre-lès-Nancy, France. antonio.monari@cbt.uhp-nancy.fr
authors.forename: Antonio
authors.initials: A
authors.lastname: Monari
authors.forename: Xavier
authors.initials: X
authors.lastname: Assfeld
authors.forename: Marc
authors.initials: M
authors.lastname: Beley
authors.forename: Philippe C
authors.initials: PC
authors.lastname: Gros
mesh_terms: D005456:Fluorescent Dyes / Q000737:chemistry*; D015394:Molecular Structure; D009942:Organometallic Compounds / Q000737:chemistry*; D011789:Quantum Theory; D012428:Ruthenium / Q000737:chemistry*; D012993:Solar Energy; D013997:Time Factors
chemical_list: D005456:Fluorescent Dyes; D009942:Organometallic Compounds; D012428:Ruthenium