Combined experimental and DFT-TDDFT computational study of photoelectrochemical cell ruthenium sensitizers

Mohammad K. Nazeeruddin, Filippo De Angelis, Simona Fantacci, Annabella Selloni, Guido Viscardi, Paul Liska, Seigo Ito, Bessho Takeru, Michael Grätzel

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2725 Scopus citations


We report a combined experimental and computational study of several ruthenium(II) sensitizers originated from the [Ru(dcbpyH2) 2(NCS)2], N3, and [Ru(dcbpyH2)(tdbpy)(NCS) 2], N621, (dcbpyH2 = 4,4′-dicarboxy-2,2′- bipyridine, tdbpy = 4,4′-tridecyl-2,2′-bipyridine) complexes. A purification procedure was developed to obtain pure N-bonded isomers of both types of sensitizers. The photovoltaic data of the purified N3 and N621 sensitizers adsorbed on TiO2 films in their monoprotonated and diprotonated state, exhibited remarkable power conversion efficiency at 1 sun, 11.18 and 9.57%, respectively. An extensive Density Functional Theory (DFT)-Time Dependent DFT study of these sensitizers in solution was performed, investigating the effect of protonation of the terminal carboxylic groups and of the counterions on the electronic structure and optical properties of the dyes. The calculated absorption spectra are in good agreement with the experiment, thus allowing a detailed assignment of the UV-vis spectral features of the two types of dyes. The computed alignments of the molecular orbitals of the different complexes with the band edges of a model TiO2 nanoparticle provide additional insights into the electronic factors governing the efficiency of dye-sensitized solar cell devices.

Original languageEnglish (US)
Pages (from-to)16835-16847
Number of pages13
JournalJournal of the American Chemical Society
Issue number48
StatePublished - Dec 7 2005

All Science Journal Classification (ASJC) codes

  • General Chemistry
  • Biochemistry
  • Catalysis
  • Colloid and Surface Chemistry


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