(99e) Multiscale Study of the Self-Organized Vertical Concentration Profile of PEDOT:PSS for Work Function Optimization

Conventional conducting polymers, poly(3,4-ethylenedioxythiophene):poly(styrenesulfonate) (PEDOT:PSS) has been widely used as the hole injection layer (HIL). To achieve optimized performance it would be preferable to design a gradient profile of work function near the interface in vertical for individual applications. In the literature, tetrafluoroethylene-perfluoro-3,6-dioxa-4-methyl-7-octene-sulfonic acid copolyme (PFI) and nano Nickel Oxide particle were experimentally added into the PEDOT:PSS layer to create a self-organized vertical concentration profile. In this contribution, the mechanisms of the self-organized gradient effect were studied using multiscale analysis and dissipative particle dynamics (DPD) simulation. The Flory-Huggins parameters and intramolecular bonding parameters were obtained through reverse mapping of molecular dynamics simulations. DPD simulations with different additive molecular structure and concentration were performed, their influences on the self-organized concentration profile were discussed.