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2009-09-14 - Article/Dans un journal avec peer-review - Anglais - 9 page(s)

Martinelli N.G., Olivier Yoann , Ruiz Delgado M.C., Pigg K.R., da Silva Filho D.A., Sanchez-Carrera R.S., Venuti E., Della Valle R.G., Brédas Jean-Luc , Beljonne David , Cornil Jérôme , "Influence of Intermolecular Vibrations on the Electronic Coupling and Charge-Transport Properties of Organic Semiconductors: A Molecular Dynamics and Quantum-Chemical Study of the Anthracene and Perfluoropentacene Single Crystals" in Chemphyschem : A European Journal of Chemical Physics and Physical Chemistry, 10, 13, 2265-2273

  • Edition : Wiley-VCH Verlag Gmbh, Weinheim (Germany)
  • 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 have performed classical molecular dynamics simulations and quantum-chemical calculations on molecular crystals of anthracene and perfluoropentacene. Our goal is to characterize the amplitudes of the room-temperature molecular displacements and the corresponding thermal fluctuations in electronic transfer integrals, which constitute a key parameter for charge transport in organic semiconductors. Our calculations show that the thermal fluctuations lead to Gaussian-like distributions of the transfer integrals centered around the values obtained for the equilibrium crystal geometry. The calculated distributions have been plugged into Monte-Carlo simulations of hopping transport, which show that lattice vibrations impact charge transport properties to various degrees depending on the actual crystal structure.

Notes :
  • (Anglais) Publié en ligne le 27 juillet 2009
Identifiants :
  • DOI : 10.1002/cphc.200900298