Impact of perfluorination on the charge-transport parameters of oligoacene crystals

M. Carmen Ruiz Delgado, Kathryn R. Pigg, Demétrio A. Da Silva Filho, Nadine E. Gruhn, Youichi Sakamoto, Toshiyasu Suzuki, Reyes Malavé Osuna, Juan Casado, Víctor Hernández, Juan Teodomiro López Navarrete, Nicolas G. Martinelli, Jérôme Cornil, Roel S. Sanchez-Carrara, Veaceslav Coropceanu, Jean I.Uc Rrédas

Research output: Contribution to journalArticlepeer-review

179 Scopus citations


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 th. π-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.

Original languageEnglish (US)
Pages (from-to)1502-1512
Number of pages11
JournalJournal of the American Chemical Society
Issue number4
StatePublished - Feb 4 2009
Externally publishedYes

ASJC Scopus subject areas

  • Catalysis
  • General Chemistry
  • Biochemistry
  • Colloid and Surface Chemistry


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