http://www.cnr.it/ontology/cnr/individuo/prodotto/ID48485
Aggregation of Organic Dyes on TiO2 in Dye-Sensitized Solar Cells. Models: An Ab Initio Investigation (Articolo in rivista)
- Type
- Label
- Aggregation of Organic Dyes on TiO2 in Dye-Sensitized Solar Cells. Models: An Ab Initio Investigation (Articolo in rivista) (literal)
- Anno
- 2010-01-01T00:00:00+01:00 (literal)
- Alternative label
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
- Pastore, Mariachiara; De Angelis, Filippo (literal)
- Pagina inizio
- Pagina fine
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
- Rivista
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#note
- DOI: 10.1021/nn901518s (literal)
- Note
- ISI Web of Science (WOS) (literal)
- Titolo
- Aggregation of Organic Dyes on TiO2 in Dye-Sensitized Solar Cells. Models: An Ab Initio Investigation (literal)
- Abstract
- A density functional theory (OFT), time-dependent OFT, and ab initio
second order Moller-Plesset perturbation theory study of the
aggregation of the metal free indoline D102 and D149 dyes on extended
TiO2 models is reported. By selecting the relevant dimeric arrangements
on the TiO2 surface and evaluating; at the same time, the associated
spectroscopic response, an almost quantitative description of the
extremely different aggregation behavior of the two-dyes is provided.
Nicely reproducing the experimental evidence, the, present results
predict strong aggregation interactions and a sizable red-shift of the
absorption band in the case of D102, while negligible effects for D149.
Our results open the possibility of computationally screening the
various aggregation patterns and predicting the corresponding optical
response, thus paving the way to an effective molecular engineering of
further enhanced sensitizers for solar cell applications.
(literal)
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