A graph based approach to model charge transport in semiconducting polymers

TitleA graph based approach to model charge transport in semiconducting polymers
Publication TypeJournal Article
Year of Publication2022
AuthorsNoruzi, Ramin, Eunhee Lim, Balaji Sesha Sara Pokuri, Michael L. Chabinyc, and Baskar Ganapathysubramanian
Journalnpj Computational Materials

Charge transport in molecular solids, such as semiconducting polymers, is strongly affected by packing and structural order over several length scales. Conventional approaches to modeling these phenomena range from analytical models to numerical models using quantum mechanical calculations. While analytical approaches cannot account for detailed structural effects, numerical models are expensive for exhaustive (and statistically significant) analysis. Here, we report a computationally scalable methodology using graph theory to explore the influence of molecular ordering on charge mobility. This model accurately reproduces the analytical results for transport in nematic and isotropic systems, as well as experimental results of the dependence of the charge carrier mobility on orientation correlation length for polymers. We further model how defect distribution (correlated and uncorrelated) in semiconducting polymers can modify the mobility, predicting a critical defect density above which the mobility plummets. This work enables rapid (and computationally extensible) evaluation of charge mobility semiconducting polymer devices.