Electronic Properties of Hybrid Zinc Oxide-Oligothiophene Nanostructures (Articolo in rivista)

Type
Label
  • Electronic Properties of Hybrid Zinc Oxide-Oligothiophene Nanostructures (Articolo in rivista) (literal)
Anno
  • 2012-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1021/jp212283z (literal)
Alternative label
  • Caddeo, C (Caddeo, Claudia)1,2; Malloci, G (Malloci, Giuliano)2; Rignanese, GM (Rignanese, Gian-Marco)3; Colombo, L (Colombo, Luciano)1,2; Mattoni, A (Mattoni, Alessandro)2 (2012)
    Electronic Properties of Hybrid Zinc Oxide-Oligothiophene Nanostructures
    in Journal of physical chemistry. C
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Caddeo, C (Caddeo, Claudia)1,2; Malloci, G (Malloci, Giuliano)2; Rignanese, GM (Rignanese, Gian-Marco)3; Colombo, L (Colombo, Luciano)1,2; Mattoni, A (Mattoni, Alessandro)2 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 116 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
  • 14 (literal)
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  • 1. Univ Cagliari, Dipartimento Fis, I-09042 Monserrato, Ca, Italy 2. Cittadella Univ, Unita Cagliari, CNR, IOM, I-09042 Monserrato, Ca, Italy 3. Catholic Univ Louvain, IMCN, B-1348 Louvain, Belgium (literal)
Titolo
  • Electronic Properties of Hybrid Zinc Oxide-Oligothiophene Nanostructures (literal)
Abstract
  • Using density functional theory in combination with model potential molecular dynamics, we study hybrid systems consisting of oligothiophene molecules with increasing chain length (two, four, and six rings) adsorbed onto a ZnO nanoparticle model. We investigate the energetics of adhesion and the morphological features at the curved interface. We compute the energy-level alignment taking many body effects into account within the Delta SCF approach. Our results show that, as a consequence of the local curvature of the interface, the electronic coupling between the organic and inorganic component affects the energy-level alignment in all systems, making it less favorable for charge separation. In particular, the energy-level alignment for sexithiophene on the ZnO curved nanoparticle does not lead to a type-II junction with staggered band gaps, contrary to what was recently found for sexithiophene on a flat (10 (1) over bar0) ZnO surface. Although the limited size (and hence the large curvature) of the nanoparticle does not allow us to make a general statement, this indicates a trend that is valid for systems in which quantum confinement effects are important. As a side result of our study, we propose a simple practical model to predict the energy-level alignment in hybrid systems, which gives consistent results compared to Delta SCF. (literal)
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