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

J Phys Chem A. 2011 Apr 21;115(15):3596-603. doi: 10.1021/jp201058v. Epub 2011 Mar 23.

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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Fluorescent Dyes / chemistry*
  • Molecular Structure
  • Organometallic Compounds / chemistry*
  • Quantum Theory*
  • Ruthenium / chemistry*
  • Solar Energy*
  • Time Factors

Substances

  • Fluorescent Dyes
  • Organometallic Compounds
  • Ruthenium