Computational Insights into the Salt-Induced Modulation of Electron Transporting Conjugated Polyelectrolytes

Qiu, Huihang; Jackson, Nicholas E.

doi:10.1021/acs.macromol.5c02692

Title: Computational Insights into the Salt-Induced Modulation of Electron Transporting Conjugated Polyelectrolytes

Journal Article · Thu Mar 05 00:00:00 UTC 2026 · Macromolecules

DOI: https://doi.org/10.1021/acs.macromol.5c02692 · OSTI ID:3022869

Qiu, Huihang ^[1];

^[1]

Univ. of Illinois at Urbana-Champaign, IL (United States)

The morphological and electronic properties of conjugated polyelectrolytes (CPEs) are highly sensitive to their ionic environment and remain poorly understood. To elucidate structure–property relationships in CPEs, we investigate the role of salt concentration on CPE morphology and hole conductivity using a quantum mechanically informed coarse-grained (CG) model coupled with semiclassical rate theory. Under good solvent conditions, high salt concentration induces torsional disorder along the conjugated backbone, decreasing hole delocalization. In contrast, under poor solvent conditions, high salt concentration promotes CPE aggregation, leading to thicker fibers and increased hole mobilities. Collectively, this work characterizes the competing interactions governing CPE assembly and hole transport as a function of salt concentration, highlighting ion engineering as a powerful strategy for tailoring the properties of mixed-conducting polymers.

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Research Organization:: Univ. of Illinois at Urbana-Champaign, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0024314

OSTI ID:: 3022869

Journal Information:: Macromolecules, Journal Name: Macromolecules; ISSN 1520-5835; ISSN 0024-9297

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Title: Computational Insights into the Salt-Induced Modulation of Electron Transporting Conjugated Polyelectrolytes

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