http://www.cnr.it/ontology/cnr/individuo/prodotto/ID207076
Inherent electronic trap states in TiO2 nanocrystals: effect of saturation and sintering (Articolo in rivista)
- Type
- Label
- Inherent electronic trap states in TiO2 nanocrystals: effect of saturation and sintering (Articolo in rivista) (literal)
- Anno
- 2013-01-01T00:00:00+01:00 (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
- 10.1039/c3ee24100a (literal)
- Alternative label
Francesca Nunzi, Edoardo Mosconi, Loriano Storchi, Enrico Ronca, Annabella Selloni, Michael Graetzel, Filippo De Angelis (2013)
Inherent electronic trap states in TiO2 nanocrystals: effect of saturation and sintering
in Energy & environmental science (Print)
(literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
- Francesca Nunzi, Edoardo Mosconi, Loriano Storchi, Enrico Ronca, Annabella Selloni, Michael Graetzel, Filippo De Angelis (literal)
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- Pagina fine
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- http://pubs.rsc.org/en/content/articlelanding/2013/EE/C3EE24100A (literal)
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- Rivista
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- Francesca Nunzi, Edoardo Mosconi, Enrico Ronca, Filippo De Angelis: a
Computational Laboratory of Hybrid/Organic Photovoltaics (CLHYO), Istituto CNR di
Scienze e Tecnologie Molecolari, via Elce di Sotto 8, I-06123 Perugia, Italy. E-mail:
?lippo@thch.unipg.it; Fax: +39 075 5855606; Tel: +39 075 5855523
Francesca Nunzi, Enrico Ronca:Dipartimento di Chimica, Universita degli Studi di Perugia, via Elce di Sotto 8, I- `
06123 Perugia, Italy. E-mail: nunzi@thch.unipg.it; Fax: +39 075 5855606; Tel: +39
075 5855517
Loriano Storchi:Dipartimento di Farmacia, Universita G. D'Annunzio, via dei Vestini 31, 66100 Chieti, `
Italy
Annabella Selloni: Department of Chemistry Princeton University New Jersey 08544 United States
Michael Graetzel: Laboratory for Photonics and Interfaces Station 6 Institute of Chemical Sciences and Engineering School of Basic Sciences
Swiss Federal Institute of Technology CH-1015 Lausanne Switzerland (literal)
- Titolo
- Inherent electronic trap states in TiO2 nanocrystals: effect of saturation and sintering (literal)
- Abstract
- We report a quantum mechanical investigation on the nature of electronic trap states in realistic models of
individual and sintered anatase TiO2
nanocrystals (NCs) of ca. 3 nm diameter. We find unoccupied
electronic states of lowest energy to be localized within the central part of the NCs, and to originate
from under-coordinated surface Ti atoms lying mainly at the edges between the (100) and (101) facets.
These localized states are found at about 0.3-0.4 eV below the fully delocalized conduction band states,
in good agreement with both electrochemical and spectro-electrochemical results. The overall DensityOf-States (DOS) below the conduction band (CB) can be accurately fitted to an exponential distribution
of states, in agreement with capacitance data. Water molecules adsorbed on the NC surface raise the
energy and reduce the number of localized states, thus modifying the DOS. As a possible origin of
additional trap states, we further investigated the oriented attachment of two TiO2
NCs at various
possible interfaces. For the considered models, we found only minor differences between the DOS of
two interacting NCs and those of the individual constituent NCs. Our results point at the presence of
inherent trap states even in perfectly stoichiometric and crystalline TiO2
NCs due to the unavoidable
presence of under-coordinated surface Ti(IV) ions at the (100) facets (literal)
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- Autore CNR
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