Charge mobilities in disordered organic conductors have a high impact on the
functionality of the number of devices, but simulation methods for a detailed analysis of
the transport mechanisms and material-dependent effects are still in their infancy. Here
we present a model of charge transport in organic solids which explicitly considers the
packing and electronic structure of individual molecules. We first develop molecular
models for disordered films of tris(8-hydroxyquinoline) aluminium (Alq3 ) on the basis
of all-atom simulations. We use density functional theory to determine the electronic
couplings between molecules and simulate the time-of-flight mobility measurement. We
find electron mobilities in the crystalline and disordered phases of ~ 1 cm2 V-1 s-1 and ~ 10-4 cm2 V-1 s-1 respectively. A detailed analysis of the conduction
pathways suggests the existence of kinetic traps for electrons and holes on localized
molecular clusters. Our results suggest that charge transport in disordered Alq3 is
dominated by a few highly conducting pathways.
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