Atomistic modeling of conjugated PEDOT:PSS complexes

ORAL

Abstract

The performance of poly(3,4-ethylenedioxythiophene):poly(styrene sulfonate) (PEDOT:PSS) complexes as conductive or thermoelectric coatings is sensitive to film microstructure and molecular packing details inaccessible to experiment. We combine ab initio calculation, DFT, and atomistic simulation to investigate the effects of ion doping, molecular polarizability, and cosolvent addition on PEDOT-PSS complexation. The results suggest that ionic liquids which bind more strongly to PEDOT are more likely to induce morphological rearragements. Conformational properties of PEDOT:PSS under varying salinity and processing conditions are characterized, providing the basis for multi-scale morphological modeling of this conjugated polyelectrolyte complex.

*This material is based upon work supported by the National Science Foundation under Grant No. 1656518.

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Presenters

  • Wesley Michaels

    • Chemical Engineering, Stanford University

Authors

  • Wesley Michaels

    • Chemical Engineering, Stanford University

  • Jian Qin

    • Department of Chemical Engineering, Stanford University
    • Chemical Engineering, Stanford University
    • Stanford University