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2009-02-04 - Article/Dans un journal avec peer-review - Anglais - 11 page(s)

Carmen Ruiz Delgado M., Pigg K.R., da Silva Filho D.A., Gruhn N.E., Sakamoto Y., Suzuki T., Malavé Osuna R., Casado J., Hernandez V., Lopez Navarrete J.T., Martinelli N.G., Cornil Jérôme , Sanchez-Carrera R.S., Coropceanu V., Brédas Jean-Luc , "Impact of Perfluorination on the Charge-Transport Parameters of Oligoacene Crystals" in Journal of the American Chemical Society, 131, 4, 1502-1512

  • 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) The charge-transport parameters of the perfluoropentacene and perfluorotetracene crystals are studied with a joint experimental and theoretical approach that combines gas-phase ultraviolet photoelectron spectroscopy and density functional theory. To gain a better understanding of the role of perfluorination, the results for perfluoropentacene and perfluorotetracene are compared to those for their parent oligoacenes, that is, pentacene and tetracene. Perfluorination is calculated to increase the ionization potentials and electron affinities by 1 eV, which is expected to reduce significantly the injection barrier for electrons in organic electronics devices. Perfluorination also leads to significant changes in the crystalline packing, which greatly affects the electronic properties of the crystals and their charge-transport characteristics. The calculations predict large conduction and valence bandwidths and low hole and electron effective masses in the perfluoroacene crystals, with the largest mobilities expected along the p-stacks. Perfluorination impacts as well both local and nonlocal vibrational couplings, whose strengths increase by a factor of about 2 with respect to the parent compounds.

Notes :
  • (Anglais) Publié en ligne le 8 janvier 2009
Identifiants :
  • DOI : 10.1021/ja807528w