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2010-02-25 - Article/Dans un journal avec peer-review - Anglais - 10 page(s)

Linares M., Beljonne David , Cornil Jérôme , Lancaster K., Brédas Jean-Luc , Verlaak S., Mityashin A., Heremans P., Fuchs A., Lennartz C., Idé J., Méreau R., Aurel Ph., Ducasse L., Castet F., "On the Interface Dipole at the Pentacene-Fullerene Heterojunction: A Theoretical Study" in Journal of Physical Chemistry. C, Nanomaterials and interfaces, 114, 7, 3215-3224

  • Edition : American Chemical Society, Washington (DC)
  • Codes CREF : Chimie des surfaces et des interfaces (DI1327), Chimie quantique (DI1321)
  • Unités de recherche UMONS : Chimie des matériaux nouveaux (S817)
  • Instituts UMONS : Institut de Recherche en Science et Ingénierie des Matériaux (Matériaux)
Texte intégral :

Abstract(s) :

(Anglais) The electronic structure at organic/organic interfaces plays a key role, among others, in defining the quantum efficiency of organics-based photovoltaic cells. Here, we perform quantum-chemical and microelectrostatic calculations on molecular aggregates of various sizes and shapes to characterize the interfacial dipole moment at pentacene/C60 heterojunctions. The results show that the interfacial dipole mostly originates in polarization effects due to the asymmetry in the multipolar expansion of the electronic density distribution between the interacting molecules, rather than in a charge transfer from donor to acceptor. The local dipole is found to fluctuate in sign and magnitude over the interface and appears as a sensitive probe of the relative arrangements of the pentacene and C60 molecules (and of the resulting local electrical fields sensed by the molecular units).

Notes :
  • (Anglais) Publié en ligne le 2 février 2010
Identifiants :
  • DOI : 10.1021/jp910005g