Computational Challenges to Predicting Morphology of Large Macromolecule Blends

Organic molecules have emerged as a modern alternative to silicon as photovoltaic materials for solar cell applications. This is credited to their low manufacturing costs and ease of processability. Y6 and BTO have gained recognition as promising acceptor molecules for these devices, having demonstrated a power conversion efficiency of over 17%. Due to their relative recency, however, little is known about the morphology and charge transfer properties of these materials. Our work involves studying a mixture of these molecules under a computational lens: Molecular Dynamics (MD) provides us with information about the morphology and Kinetic Monte Carlo (KMC) simulations inform us about the charge carrier transport performance. Understanding the relationship between molecular structure and device efficiency will help support the engineering of efficient, affordable solar cells.