Theoretical characterization of charge transport in one-dimensional collinear arrays of organic conjugated molecules.
A great deal of interest has recently focused on host-guest systems consisting of one-dimensional collinear arrays of conjugated molecules encapsulated in the channels of organic or inorganic matrices. Such architectures allow for controlled charge and energy migration processes between the interacting guest molecules and are thus attractive in the field of organic electronics. In this context, we characterize here at a quantum-chemical level the molecular parameters governing charge transport in the hopping regime in 1D arrays built with different types of molecules. We investigate the influence of several parameters (such as the symmetry of the molecule, the presence of terminal substituents, and the molecular size) and define on that basis the molecular features required to maximize the charge carrier mobility within the channels. In particular, we demonstrate that a strong localization of the molecular orbitals in push-pull compounds is generally detrimental to the charge transport properties.
Viani
Lucas
L
Laboratory for Chemistry of Novel Materials, University of Mons, Place du Parc 20, B-7000 Mons, Belgium.
Olivier
Yoann
Y
Athanasopoulos
Stavros
S
da Silva Filho
Demetrio A
DA
Hulliger
Jürg
J
Brédas
Jean-Luc
JL
Gierschner
Johannes
J
Cornil
Jérôme
J