title: Influence of intermolecular vibrations on the electronic coupling in organic semiconductors: the case of anthracene and perfluoropentacene.
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.
authors.affiliation: Chemistry of Novel Materials, University of Mons, Place du Parc 20, 7000 Mons, Belgium.
authors.forename: Nicolas G
authors.initials: NG
authors.lastname: Martinelli
authors.forename: Yoann
authors.initials: Y
authors.lastname: Olivier
authors.forename: Stavros
authors.initials: S
authors.lastname: Athanasopoulos
authors.forename: Mari-Carmen
authors.initials: MC
authors.lastname: Ruiz Delgado
authors.forename: Kathryn R
authors.initials: KR
authors.lastname: Pigg
authors.forename: Demétrio A
authors.initials: DA
authors.lastname: da Silva Filho
authors.forename: Roel S
authors.initials: RS
authors.lastname: Sánchez-Carrera
authors.forename: Elisabetta
authors.initials: E
authors.lastname: Venuti
authors.forename: Raffaele G
authors.initials: RG
authors.lastname: Della Valle
authors.forename: Jean-Luc
authors.initials: JL
authors.lastname: Brédas
authors.forename: David
authors.initials: D
authors.lastname: Beljonne
authors.forename: Jérôme
authors.initials: J
authors.lastname: Cornil