Simulating Dye-Sensitized TiO2 Heterointerfaces in Explicit Solvent: Absorption Spectra, Energy Levels, and Dye Desorption (Articolo in rivista)

Type
Label
  • Simulating Dye-Sensitized TiO2 Heterointerfaces in Explicit Solvent: Absorption Spectra, Energy Levels, and Dye Desorption (Articolo in rivista) (literal)
Anno
  • 2011-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1021/jz200191u (literal)
Alternative label
  • Filippo De Angelis, Simona Fantacci, Ralph Gebauer (2011)
    Simulating Dye-Sensitized TiO2 Heterointerfaces in Explicit Solvent: Absorption Spectra, Energy Levels, and Dye Desorption
    in The journal of physical chemistry letters
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Filippo De Angelis, Simona Fantacci, Ralph Gebauer (literal)
Pagina inizio
  • 813 (literal)
Pagina fine
  • 817 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#url
  • http://pubs.acs.org/doi/abs/10.1021/jz200191u (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 2 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali
  • 5 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
  • 7 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Filippo De Angelis, Simona Fantacci: Istituto CNR di Scienze e Tecnologie Molecolari (ISTM), c/o Dipartimento di Chimica, Universit√† di Perugia, via Elce di Sotto 8, I-06123, Perugia, Italy Simona Fantacci: Center for Biomolecular Nanotechnology, Italian Institute of Technology (IIT), Via Barsanti, I-73010, Arnesano, Lecce, Italy Ralph Gebauer :The Abdus Salam International Centre for Theoretical Physics (ICTP), Strada Costiera 11, I-34151 Trieste, Italy. Istituto Officina dei Materiali, CNR-IOM DEMOCRITOS, I-34136 Trieste, Italy (literal)
Titolo
  • Simulating Dye-Sensitized TiO2 Heterointerfaces in Explicit Solvent: Absorption Spectra, Energy Levels, and Dye Desorption (literal)
Abstract
  • Dye-sensitized solar cells (DSCs) represent a valuable, efficient, and low-cost alternative to conventional semiconductor photovoltaic devices. A deeper understanding of the dye/semiconductor heterointerface and of the dye-sensitized semiconductor/electrolyte interactions are fundamental for further progress in DSC technology. Here we report an ab initio molecular dynamics simulation of a dye-sensitized TiO2 heterointerface \"immersed\" in an explicit water environment for an efficient organic dye, followed by TDDFT excited state calculations of the coupled dye/semiconductor/solvent system. This new computational protocol and the extended model system allows us to gain unprecedented insight into the excited state changes occurring for the solvated dye-sensitized heterointerface at room temperature, and to provide an atomistic picture of water-mediated dye desorption. (literal)
Prodotto di
Autore CNR

Incoming links:


Prodotto
Autore CNR di
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi
data.CNR.it