Institut Charles Sadron Event

In this talk, some of the most promising uses of conducting polymers (CP) will be discussed, aided by specific experimental examples to motivate the modeling strategy with a focus on poly(3-hexylthiophène) (P3HT). A methodology for growing well-aligned crystals from the melt phase in simple polymers such as Polyethylene (PE) will be discussed and how this may be extended to a P3HT model. The computational methodology used to model thermal and electronic transport in CPs will be discussed and associated bottlenecks highlighted. This will touch on classical/ab initio methods such as density functional theory and classical (Marcus) charge transport models.