Intermolecular Interactions in Dye-Sensitized Solar Cells: A Computational Modeling Perspective (Articolo in rivista)

Type
Label
  • Intermolecular Interactions in Dye-Sensitized Solar Cells: A Computational Modeling Perspective (Articolo in rivista) (literal)
Anno
  • 2013-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1021/jz302147v (literal)
Alternative label
  • Mariachiara Pastore, Filippo De Angelis (2013)
    Intermolecular Interactions in Dye-Sensitized Solar Cells: A Computational Modeling Perspective
    in The journal of physical chemistry letters
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Mariachiara Pastore, Filippo De Angelis (literal)
Pagina inizio
  • 956 (literal)
Pagina fine
  • 974 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#url
  • http://pubs.acs.org/doi/abs/10.1021/jz302147v (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 4 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali
  • 19 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
  • 6 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Mariachiara Pastore, Filippo De Angelis: Computational Laboratory for Hybrid Organic Photovoltaics (CLHYO), Istituto CNR di Scienze e Tecnologie Molecolari, via Elce di Sotto 8, I-06123 Perugia, Italy (literal)
Titolo
  • Intermolecular Interactions in Dye-Sensitized Solar Cells: A Computational Modeling Perspective (literal)
Abstract
  • We present a unified overview of our recent activity on the modeling of relevant intermolecular interactions occurring in dye-sensitized solar cells (DSCs). The DSC is an inherent complex system, whose efficiency is essentially determined by the interrelated phenomena occurring at the multiple molecular-semiconductor-electrolyte heterointerfaces. In this Perspective, we illustrate the basic methodology and selected applications of computational modeling of dye-dye and dye-coadsorbent intermolecular interactions taking place at the dye-sensitized interface. We show that the proposed methodology offers a realistic picture of aggregation phenomena among surface-adsorbed dyes and nicely describes semiconductor surfaces cosensitized by different dyes. The information acquired from this type of studies might constitute the basis for an integrated multiscale computational description of the device functioning, including all of the possible interdependencies among the device constituents, which may further boost the DSCs efficiency. We believe that this direction should be the target of future computational research in the DSC field. (literal)
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