http://www.cnr.it/ontology/cnr/individuo/prodotto/ID323538
A combined molecular dynamics and computational spectroscopy study of a dyesensitized solar cell (Articolo in rivista)
- Type
- Label
- A combined molecular dynamics and computational spectroscopy study of a dyesensitized 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
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
- Gebauer, R; De Angelis, F (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
- Rivista
- Note
- ISI Web of Science (WOS) (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
- Abdus Salam Int Ctr Theoret Phys ICTP, I-34151 Trieste, Italy; CNR DEMOCRITOS Democritos Natl Simulat Ctr, Trieste, Italy; Univ Perugia, Dipartimento Chim, Ist CNR Sci & Tecnol Mol ISTM CNR, I-06123 Perugia, Italy (literal)
- Titolo
- A combined molecular dynamics and computational spectroscopy study of a dyesensitized 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)
- Prodotto di
- Autore CNR
Incoming links:
- Autore CNR di
- Prodotto
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi
