Influence of structural dynamics on polarization energies in anthracene single crystals

Nicolas G. Martinelli, Julien Idé, Roel S. Sánchez-Carrera, Veaceslav Coropceanu, Jean-Luc Bredas, Laurent Ducasse, Frédéric Castet, Jérome Cornil, David Beljonne*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

90 Scopus citations

Abstract

Normal mode sampling and molecular dynamics simulations are coupled to a valence-bond/Hartree-Fock approach to evaluate the impact of the lattice and molecular vibrations on site energies in anthracene single crystals. The calculations are conducted in the temperature range 0-400 K and show substantial contributions from high-frequency modes, which calls for a quantum-mechanical model even at room temperature. External reorganization energies are also obtained from these modeling studies and found to be much smaller than their internal counterparts. Implications for charge transport in organic single crystals are discussed.

Original languageEnglish (US)
Pages (from-to)20678-20685
Number of pages8
JournalJournal of Physical Chemistry C
Volume114
Issue number48
DOIs
StatePublished - Dec 9 2010

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

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