Potential candidates for low cost large area photovoltaic applications are organic solar cells based on small molecules because they can be produced on flexible substrates at low temperatures. To enlarge their efficiency, organic absorber materials covering the whole sun light spectrum are required. Nevertheless, efficient infrared absorbers for application in organic solar cells are still rare.

Based on first principle methods, we investigate theoretically the electronic structure and the charge transport of a promising near-infrared absorber material, bis-(phenyl)-borondifluoride-azadiisoindomethene. We simulate the charge carrier mobility in terms of disorder kinetic Monte Carlo simulations by means of semi-classical Marcus theory. By using this approach, we are able to analyze the effects of the dynamics of the electronic system parameters, which are sensitively related to the molecular structure as well as to the system morphology, on the anisotropic charge transport in the different materials. Our theoretical investigations enable us to predict and to understand experimental findings on this material and help to develop a materials design not only for the class of aza-bodipy derivatives but also for arbitrary highly ordered molecular systems.