Issue 6, 2023

Electron and ion transport in semi-dilute conjugated polyelectrolytes: view from a coarse-grained tight binding model

Abstract

Conjugated polyelectrolytes (CPEs) are a rising class of organic mixed ionic-electronic conductors, with applications in bio-interfacing electronics and energy harvesting and storage devices. Here, we employ a quantum mechanically informed coarse-grained model coupled with semiclassical rate theory to generate a first view of semidilute CPE morphologies and their corresponding ionic and electronic transport properties. We observe that the poor solvent quality of CPE backbones drives the formation of electrostatically repulsive fibers capable of forming percolating networks at semi-dilute concentrations. The thickness of the fibers and the degree of intrafiber connectivity are found to strongly influence electronic transport. Calculated structure factors reveal that fiber formation alters the position and scaling of the inter-chain PE peak relative to good solvent predictions and induces a narrower distribution of interchain spacings. We also observe that electrostatic interactions play a significant role in determining CPE morphology, but have only a small impact on the local site energetics. This work presents a significant step forward in the ability to predict CPE morphology and ion-electron transport properties, and provides insights into how morphology influences electronic and ionic transport in conjugated materials.

Graphical abstract: Electron and ion transport in semi-dilute conjugated polyelectrolytes: view from a coarse-grained tight binding model

Supplementary files

Article information

Article type
Paper
Submitted
31 12 2022
Accepted
15 2 2023
First published
16 2 2023

Mol. Syst. Des. Eng., 2023,8, 743-755

Author version available

Electron and ion transport in semi-dilute conjugated polyelectrolytes: view from a coarse-grained tight binding model

D. M. Friday and N. E. Jackson, Mol. Syst. Des. Eng., 2023, 8, 743 DOI: 10.1039/D2ME00285J

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements