Computationally Connecting Organic Photovoltaic Performance to Atomistic Arrangements in Bulk Morphologies

Abstract: In order to meet projected global energy demands over the next 25 years, the equivalent of building a 2 GW power plant every few days is needed. Existing clean power generation technologies can meet this demand in principle, but their relatively large short-term costs limit their widespread adoption. In this work we aim to enable manufacturing of organic solar panels that overcome economic barriers to adoption by optimizing the structure of the organic active layer responsible for generating electricity. We perform coarse-grained molecular dynamics simulations accelerated with graphics processing units to determine the thermodynamically stable morphologies for a variety of candidate ingredients. Using these simulations we explain how morphology can be controlled by molecular self-assembly, identify promising candidate ingredients, and perform the first calculations incorporating both large-scale morphologies and first-principles calculations to determine device-scale charge mobilities.