Abstract
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.
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