Influence of Intermolecular Vibrations on the Electronic Coupling in Organic Semiconductors: The Case of Anthracene and Perfluoropentacene

Nicolas G. Martinelli, Yoann Olivier, Stavros Athanasopoulos, Mari-Carmen Ruiz Delgado,Kathryn R. Pigg, Demetrio A. da Silva Filho, Roel S. Sanchez-Carrera, Elisabetta Venuti, Raffaele G. Della Valle, Jean-Luc Brédas, David Beljonne, and Jérôme Cornil, Weinheim (2009)

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.

Partners : UMons, UNIBO

Place of Publication : Weinheim

Date of Publication : 2009/07/27

Additional Data : ChemPhysChem 2009, 10, 2265 – 2273

Link to the online version of the article.