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2010-04-06 - Article/Dans un journal avec peer-review - Anglais - 7 page(s)

Viani Lucas, Olivier Yoann , Athanasopoulos Stavros, da Silva Filho D.A., Hulliger J., Brédas Jean-Luc , Gierschner J., Cornil Jérôme , "Theoretical Characterization of Charge Transport in One-Dimensional Collinear Array of Organic Conjugated Molecules" in Chemphyschem: A European Journal of Chemical Physics and Physical Chemistry, 11, 5, 1062-1068

  • Edition : John Wiley & Sons (United Kingdom)
  • 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) A great deal of interest has recently focused on host-guest systems consisting of one-dimensional collinear arrays of conjugated molecules encapsulated in the channels of organic or inorganic matrices. Such architectures allow for controlled charge and energy migration processes between the interacting guest molecules and are thus attractive in the field of organic electronics. In this context, we characterize here at a quantum-chemical level the molecular parameters governing charge transport in the hopping regime in 1D arrays built with different types of molecules. We investigate the influence of several parameters (such as the symmetry of the molecule, the presence of terminal substituents, and the molecular size) and define on that basis the molecular features required to maximize the charge carrier mobility within the channels. In particular, we demonstrate that a strong localization of the molecular orbitals in push-pull compounds is generally detrimental to the charge transport properties.

Notes :
  • (Anglais) Publié en ligne le 9 mars 2010
Identifiants :
  • DOI : 10.1002/cphc.200900892