Atomic scale modeling of interfacial structure of PEDOT/PSS

Theoretical calculations are performed in the framework of the interaction between the charged poly(ethylenedioxythiophene) (PEDOT2+) and two p-toluensulfonic acid (TSA−1). The influence of the counterion on the charge distribution in the PEDOT is investigated indicating that a strong influence of the interionic correlation on the stability of PEDOT by TSA. Further several configurations are studied for the interaction between PEDOT and PSS. The calculations indicate that the side assembly is the most stable configuration, however in the presence of the solvent both parallel and side assemblies have similar stability. These results give a new insight about the charge transport conduction in PEDOT/PSS interactions.