Ab initio description and visualization of charge transport in durene crystals

We study the charge transport through crystalline durene which exhibits large hole mobilities. By means of ab initio calculations, we determine the temperature-dependent polaron bandwidth and the mobility tensor of the charge carriers. The origin of the bandlike mobility curves is discussed, and the strong anisotropy of the mobility is analyzed in detail. We put a special focus on the relationship between crystal packing geometry, molecular wave function overlap, and charge transport properties. The results include a visualization of the transport channels in durene which can be regarded as a prototypical herringbone-stacked crystal.