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2007-04-27 - Colloque/Présentation - communication orale - Anglais - 41 page(s)

Olivier Yoann , "Charge Transport in Conjugated Materials: From Theoretical Models to Experimental Systems" in International Conference of Computational Methods in Sciences and Engineering, Corfou, Grèce, 2007

  • Codes CREF : Physico-chimie générale (DI1320), Chimie quantique (DI1321)
  • Unités de recherche UMONS : Chimie des matériaux nouveaux (S817)
  • Instituts UMONS : Institut de Recherche en Science et Ingénierie des Matériaux (Matériaux)

Abstract(s) :

(Anglais) Charge carrier mobility is the key quantity to characterize the charge transport properties in devices. Based on earlier work of Bässler and co-workers, we set up a Monte-Carlo approach that allows us to calculate mobility using transfer rates derived from Marcus theory. The parameters entering into the rate expression are evaluated by means of different quantum-chemical techniques. Our approach is applied here to a model one-dimensional system made of pentacene molecules as well as to real systems such as crystalline structures and columnar liquid crystal phases.