Understanding how the molecular-level structure of conjugated polymers and organic donor/acceptor blends in model organic photovoltaics are linked to the phenomena of exciton migration, charge carrier formation, and carrier recombination dynamics appears to be imperative if we desire to develop a working chemical intuition to guide the design of organic electronic devices. However, despite decades of effort, this knowledge has remained largely inaccessible due, first, to the intermediate (nano-to-meso-scale) lengths evidently critical to behavior and, second, the fact that the thin film properties also evidently reflect non-equilibrium amorphous structures.  In this talk, I will describe some recent results derived from relatively long (microseconds) all-atom classical model molecular dynamics simulations of structural evolution in initially supersaturated solutions of regioregular poly-3-hexyl-thiophene (<i>rr</i>-P3HT) oligomers.  These results manifest specific structural development that is consistent with experiment and hence suggest important roles, that might be manipulated in a design context, both for the physical interfaces of the solution and for the choice of spin-casting solvent medium employed.

Solvation effects on the ordering of P3HT oligomers at the liquid-vapor interface with implications for thin-film morphology

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ACS Spring 2023

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