TY - JOUR
T1 - Influence of intermolecular vibrations on the electronic coupling in organic semiconductors
T2 - the case of anthracene and perfluoropentacene
AU - Martinelli, Nicolas G.
AU - Olivier, Yoann
AU - Athanasopoulos, Stavros
AU - Delgado, Maricarmen Ruiz
AU - Pigg, Kathryn R.
AU - Da Silva Filho, Demétrio A.
AU - Sánchezcarrera, Roei S.
AU - Venuti, Elisabetta
AU - Delia Valle, Raffaele G.
AU - Brédas, Jean Luc
AU - Beljonne, David
AU - Cornil, Jérôme
PY - 2009/9/14
Y1 - 2009/9/14
N2 - 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
AB - 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
KW - Acenes
KW - Electron-transfer process
KW - Molecular crystals
KW - Molecular dynamics
KW - Molecular mechanics
UR - http://www.scopus.com/inward/record.url?scp=69949127721&partnerID=8YFLogxK
U2 - 10.1002/cphc.200900298
DO - 10.1002/cphc.200900298
M3 - Article
AN - SCOPUS:69949127721
SN - 1439-4235
VL - 10
SP - 2265
EP - 2273
JO - ChemPhysChem
JF - ChemPhysChem
IS - 13
ER -