The aggregated domains in π-conjugated polymers (CPs) before and after the increase in conformational freedom during melting of the glassy state, respectively termed the rigid and mobile amorphous fractions (RAF and MAF), have been observed by temperature-modulated differential scanning calorimetry (TMDSC). While the atomistic dynamics within these regions are hypothesized to influence CP solid-state morphology (and consequently optoelectronic performance), the exact role played by the dynamics of these regions remains unknown. In this contribution, we use molecular dynamics (MD) simulations to study a representative system of poly(3-hexylthiophene) (P3HT) comprising both amorphous and crystalline regions connected via tie chains extending from within the crystallite into the amorphous regions. This approach, which to the best of our knowledge has not yet been explored in the literature, presents an avenue to characterize the atomic-level events corresponding to the RAF and MAF transitions with an emphasis on thermomechanical stability. This suite of MD simulations contributes a holistic view of how RAF and MAF dynamics ultimately govern the stability and processing of CPs for organic optoelectronic devices.

Atomistic dynamics of the rigid and mobile amorphous fractions in π-conjugated polymers

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