http://www.cnr.it/ontology/cnr/individuo/prodotto/ID195085
Challenges in the simulation of dye-sensitized ZnO solar cells: quantum confinement, alignment of energy levels and excited state nature at the dye/semiconductor interface (Articolo in rivista)
- Type
- Label
- Challenges in the simulation of dye-sensitized ZnO solar cells: quantum confinement, alignment of energy levels and excited state nature at the dye/semiconductor interface (Articolo in rivista) (literal)
- Anno
- 2012-01-01T00:00:00+01:00 (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
- 10.1039/c2cp41616f (literal)
- Alternative label
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
- Anna Amat and Filippo De Angelis (literal)
- Pagina inizio
- Pagina fine
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- http://pubs.rsc.org/en/content/articlepdf/2012/cp/c2cp41616f (literal)
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- Rivista
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- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
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- Computational Laboratory for Hybrid/Organic Photovoltaics
(CLHYO), Istituto CNR di Scienze e Tecnologie Molecolari, via Elce
di Sotto 8, I-06213, Perugia, Italy. E-mail: filippo@thch.unipg.it (literal)
- Titolo
- Challenges in the simulation of dye-sensitized ZnO solar cells: quantum confinement, alignment of energy levels and excited state nature at the dye/semiconductor interface (literal)
- Abstract
- We report a first principles density functional theory/time-dependent density functional theory
(DFT/TDDFT) computational investigation on a prototypical perylene dye anchored to realistic
ZnO nanostructures, approaching the size of the ZnO nanowires used in dye-sensitized solar cells
devices. DFT calculations were performed on (ZnO)n clusters of increasing size, with n up to 222,
of 1.3 ? 1.5 ? 3.4 nm dimensions, and for the related dye-sensitized models. We show that quantum
confinement in the ZnO nanostructures substantially affects the dye/semiconductor alignment of
energy levels, with smaller ZnO models providing unfavourable electron injection. An increasing
broadening of the dye LUMO is found moving to larger substrates, substantially contributing to the
interfacial electronic coupling. TDDFT excited state calculations for the investigated dye@(ZnO)222
system are fully consistent with experimental data, quantitatively reproducing the red-shift and
broadening of the visible absorption spectrum observed for the ZnO-anchored dye compared to the
dye in solution. TDDFT calculations on the fully interacting system also introduce a contribution to
the dye/semiconductor admixture, due to configurational excited state mixing. Our results highlight
the importance of quantum confinement in dye-sensitized ZnO interfaces, and provide the
fundamental insight lying at the heart of the associated DSC devices. (literal)
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