Effective Model Reduction Scheme for the Electronic Structure of Highly Doped Semiconducting Polymers.

ABSTRACT: Highly doped organic polymers have emerged as prominent candidates within novel technological disciplines, yet the fundamental correlation between structure and charge transport characteristics still remains missing. Toward this objective, an efficient model reduction scheme for highly doped polymer chains is developed considering the paradigmatic case of poly(3,4-ethylenedioxythiophene)-poly(styrenesulfonate) (PEDOT-PSS). The reduced model accounts for the chemical and structural details of the conducting polymer chain in addition to the long-range Coulombic interactions between charge carriers (holes) and dopant ions and the Coulombic repulsion between holes residing on the PEDOT chain. The model is shown to reproduce the intrachain hole-density profile of bulk polymer chains within a me

SUBMITTER: Prodhan S 

PROVIDER: S-EPMC11603604 | biostudies-literature | 2024 Nov

REPOSITORIES: biostudies-literature