Multiscale Modeling of Organic Photovoltaics

Obtaining a detailed understanding of how molecular configurations impact device performance in polymer-based solar cells is a key problem on the road to enabling improved rational design of these devices. Since direct observation of the relevant morphology is experimentally challenging, computer simulation has become an important tool in gaining insight into correlations between structure and performance in organic photovoltaics. Here, we report on the development and usage of a recent coarse-grained model of poly-3-hexylthiophene (P3HT), parameterized based on an information-theoretic Bayesian approach. On this basis, we discuss insights into not only how to build polymer models, but also which types of observables must be captured in the model in order to faithfully represent device morphology. Additionally, we consider spatial and temporal challenges present even in coarse-grained simulation and sampling and some approaches to alleviate them.