A combined molecular dynamics and computational spectroscopy study of a dye-sensitized solar cell (Articolo in rivista)

Type
Label
  • A combined molecular dynamics and computational spectroscopy study of a dye-sensitized solar cell (Articolo in rivista) (literal)
Anno
  • 2011-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1088/1367-2630/13/8/085013 (literal)
Alternative label
  • Ralph Gebauer, Filippo De Angelis (2011)
    A combined molecular dynamics and computational spectroscopy study of a dye-sensitized solar cell
    in New journal of physics
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Ralph Gebauer, Filippo De Angelis (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#url
  • http://iopscience.iop.org/1367-2630/13/8/085013?fromSearchPage=true (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 13 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali
  • 10 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Ralph Gebauer: The Abdus Salam International Centre for Theoretical Physics (ICTP), Strada Costiera 11, I-34151 Trieste, Italy CNR-INFM Democritos National Simulation Center, Trieste, Italy Filippo De Angelis: Istituto CNR di Scienze e Tecnologie Moleculari (ISTM-CNR), c/o Dipartimento di Chimica, Università di Perugia, I-06123 Perugia, Italy (literal)
Titolo
  • A combined molecular dynamics and computational spectroscopy study of a dye-sensitized solar cell (literal)
Abstract
  • An organic dye-sensitized solar cell consisting of a squaraine molecule attached to a TiO2 surface is modeled using first-principles molecular dynamics and time-dependent density functional theory. The system is surrounded by solvent molecules that are treated at the same level of theory as the dye molecule and the surface. The effect of the solvent on optical properties is investigated by computing many absorption spectra for various configurations along a molecular dynamics trajectory. It is shown that the dynamical effects induced by thermal fluctuations have a strong effect on the optical properties and that satisfactory agreement with experiments is achieved only when those thermal effects are accounted for explicitly. (literal)
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