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2005-04-27 - Article/Dans un journal avec peer-review - Anglais - 10 page(s)

Lemaur Vincent , Steel M.C., Beljonne David , Brédas Jean-Luc , Cornil Jérôme , "Photoinduced Charge Generation and Recombination Dynamics in Model Donor/Acceptor Pairs for Solar Cell Applications: A Full Quantum-Chemical Treatment" in Journal of the American Chemical Society, 127, 16, 6077-6086

  • Edition : American Chemical Society, Washington (DC)
  • Codes CREF : Spectroscopie [électromagnétisme, optique, acoustique] (DI1255)
  • 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) This work focuses on two fundamental processes in organic solar cellsexciton dissociation and charge recombinationand describes how quantum-chemical calculations can be exploited to estimate the molecular parameters that determine the rates of these processes. The general concepts behind our approach are illustrated by considering a donor-acceptor complex made of a phthalocyanine (electron donor) molecule and a perylene (acceptor) molecule. The results highlight how the relative rates of the two processes depend on the dimensionality of the molecules, their relative positions, the symmetry of the relevant electronic levels, and the polarity of the medium. It is shown, for instance, that highly symmetric configurations of the complex can strongly limit charge recombination; this emphasizes the need for a fine control of the supramolecular organization at organic-organic interfaces in donor-acceptor blends.

Notes :
  • (Anglais) Publié en ligne le 5 avril 2005
Identifiants :
  • DOI : 10.1021/ja042390l