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2006-03-16 - Article/Dans un journal avec peer-review - Anglais - 7 page(s)

Burquel A., Lemaur Vincent , Beljonne David , Lazzaroni Roberto , Cornil Jérôme , "Pathways for Photoinduced Charge Generation and Recombination at Donor-Acceptor Heterojunctions: The Case of Oligophenylenevinylene-Perylene Bisimide Complexes" in Journal of Physical Chemistry A, 110, 10, 3447-3453

  • Edition : American Chemical Society, Washington (DC)
  • Codes CREF : Physique de l'état solide (DI1261), 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) Semiempirical Hartree-Fock techniques have been applied to assess the molecular parameters governing the efficiency of photoinduced charge generation and recombination processes in donor/acceptor complexes involving a three-ring oligophenylenevinylene as donor and perylene bisimide as acceptor. The corresponding rates have been estimated in the framework of the Marcus-Levich-Jortner formalism for different geometries of the complexes. The results indicate that dissociation pathways involving the lowest two charge transfer excited states contribute significantly to the dynamics of the whole process. The rates are found to be strongly sensitive to the relative position of the donor and acceptor units and can be rationalized in terms of symmetry arguments applied to relevant electronic levels.

Identifiants :
  • DOI : 10.1021/jp055719d