Influence of intermolecular vibrations on the electronic coupling in organic semiconductors: the case of anthracene and perfluoropentacene

Nicolas G. Martinelli, Yoann Olivier, Stavros Athanasopoulos, Maricarmen Ruiz Delgado, Kathryn R. Pigg, Demétrio A. Da Silva Filho, Roei S. Sánchezcarrera, Elisabetta Venuti, Raffaele G. Delia Valle, Jean-Luc Bredas, David Beljonne, Jérôme Cornil*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

61 Scopus citations

Abstract

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

Original languageEnglish (US)
Pages (from-to)2265-2273
Number of pages9
JournalChemPhysChem
Volume10
Issue number13
DOIs
StatePublished - Sep 14 2009

Keywords

  • Acenes
  • Electron-transfer process
  • Molecular crystals
  • Molecular dynamics
  • Molecular mechanics

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Physical and Theoretical Chemistry

Fingerprint Dive into the research topics of 'Influence of intermolecular vibrations on the electronic coupling in organic semiconductors: the case of anthracene and perfluoropentacene'. Together they form a unique fingerprint.

Cite this