Charge hopping in organic semiconductors: Influence of molecular parameters on macroscopic mobilities in model one-dimensional stacks

We present a Monte Carlo approach to estimate how molecular parameters impact hopping rates and charge mobilities in organic π-conjugated materials. Our goal is to help in establishing structure-properties relationships. As a first step, our approach is illustrated by considering a model system made of a one-dimensional array of pentacene molecules; we describe the variations of the electron-transfer rates and of the resulting charge mobilities as a function of electric field and of the presence of molecular disorder and traps. The results highlight that there is no direct relationship between the degree of spatial overlap among adjacent molecules and charge mobility.