A Monte-Carlo approach based on hopping rates computed from quantum-chemical calculations is applied to model the energy diffusion dynamics in a polyindenofluorene conjugated polymer on a predetermined chain morphology. While the model predicts faster time-dependent energy evolution than that seen by site-selective experiments and yields a diffusion length that is an order of magnitude larger than typical experimental values, we show that these discrepancies can be corrected by introducing a low concentration of traps in the transport simulations. Implications for conjugated polymer based opto-electronic devices are discussed.
Athanasopoulos, S., Hennebicq, E., Beljonne, D., & Walker, A. (2008). Trap limited exciton transport in conjugated polymers. Journal of Physical Chemistry C, 112(30), 11532-11538. https://doi.org/10.1021/jp802704z