Dynamics of disorder in mixed ionic-electronic transport in cross-linked non-conjugated redox polymers.

ABSTRACT: The coupled electronic and ionic transport mechanisms in organic mixed ionic-electronic conductors (OMIECs) remain elusive to rationalize. We introduce here an approach to model the entangled hole and ion transport in linear and cross-linked triphenylamine-based (TPA) non-conjugated polymers, studied as redox active materials for organic electrodes. The polymers are created via a heuristic method based on molecular dynamics (MD) simulations. Remarkable energetic disorder effects (up to 1.6 eV) are computed in the static limit, for both pristine and doped polymer films, seemingly hindering hole transport. The explicit inclusion of dynamic effects in modelling the energetic disorder leads instead to strong and rapid oscillations of the site-energies, thus enabling a dynamic opening of

SUBMITTER: Herzhoff R 

PROVIDER: S-EPMC12269551 | biostudies-literature | 2025 Jul

REPOSITORIES: biostudies-literature