Proceedings of September Meeting 2016 (NFM16)
Publication date: 14th June 2016
Charge transport mobility in organic semiconductors is limited by energetic and configurational disorder. The energetic disorder arises partly from intrinsic effects such as variations in the strength of intra and intermolecular coupling, and partly from extrinsic effects such as chemical defects. Using fullerene films as a model system we study the effects of intrinsic and extrinsic phenomena on the electronic structure, density of states and electron transport in fullerene assemblies generated by coarse grained molecular dynamics [1]. We do this using a tight binding model of the electronic structure of the assembly, in which the self-trapping of the charge through the dielectric response of the surrounding medium (i.e. polaron formation) is included self-consistently. We calculate the polaron binding energy from calculations of the static and optical dielectric function of the medium. By comparing the results to experimental data we can evaluate the relative effect of extrinsic defects and intrinsic disorder on charge transport in fresh and aged films. We show how the tight binding approach can be applied to other problems such as the electronic structure in disordered macromolecular systems, and to the composition dependent density of states of multicomponent molecular systems.