Interplay Between Doping, Morphology, and Lattice Thermal Conductivity in PEDOT:PSS

Organic materials for thermoelectric (TE) applications have attracted a fair amount of attention in recent years due to remarkable advances achieved terms their figure merit, ZT: value 0.42 has been reported by poly(3,4-ethylenedioxythiophene) polystyrene sulfonate (PEDOT:PSS) films treated with dimethyl sulfoxide, while 0.25 obtained PEDOT:Tosylate. In this study various PEDOT morphologies are investigated, considering both neutral and doped (bipolaronic) samples, means classical molecular dynamics, taking advantage recently developed all-atom force field. the case bare PEDOT, it is found that changing distribution chain lengths affects thermal conductivity samples different way: longer result higher conductivities scenario, whereas an intermediate length gives highest bipolaronic case. The role PSS state, as compared simpler where counterion Cl−, discussed.