Computational Characterization of Structure and Electronic Properties of Periflanthene:Fullerene Blends*

Organic electronic devices are highly desirable in part due to their mechanical flexibility and low costs. The electronic properties of these devices are highly dependent on the self-assembled morphology - the intermolecular structure of constituent n-type and p-type compounds. Recently, the p-type compound Dibenzo-Tetraphenyl-Periflanthene (DBP) has been used successfully in devices such as: transistors, organic light emitting diodes and organic photovoltaics. Although studies have looked at different processing methods to produce devices with varying crystallinity, there has not yet been a study that directly links the morphology of DBP to its electronic properties. In this work, we use molecular dynamics to predict the self-assembled morphology DBP with fullerene derivatives at a variety of densities, temperature and solvents. We then use kinetic Monte Carlo to track the movement of charge-carriers throughout the morphology and calculate zero-field mobilities. As a result of this study, we elucidate the processing methodologies needed to obtain the desired morphologies and identify morphologies that have the most promising electronic properties, which will guide the creation of future devices.