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2006-05-18 - Article/Dans un journal avec peer-review - Anglais - 9 page(s)

Olivier Yoann , Lemaur Vincent , Brédas Jean-Luc , Cornil Jérôme , "Charge Hopping in Organic Semiconductors: Influence of Molecular Parameters on Macroscopic Mobilities in Model One-Dimensional Stacks" in Journal of Physical Chemistry A, 110, 19, 6356-6364

  • 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) We present a Monte Carlo approach to estimate how molecular parameters impact hopping rates and charge mobilities in organic p-conjugated materials. Our goal is to help in establishing structure-properties relationships. As a first step, our approach is illustrated by considering a model system made of a one-dimensional array of pentacene molecules; we describe the variations of the electron-transfer rates and of the resulting charge mobilities as a function of electric field and of the presence of molecular disorder and traps. The results highlight that there is no direct relationship between the degree of spatial overlap among adjacent molecules and charge mobility.

Notes :
  • (Anglais) Publié en ligne le 26 avril 2006
Identifiants :
  • DOI : 10.1021/jp0571933