Proceedings of MATSUS Fall 2023 Conference (MATSUSFall23)
DOI: https://doi.org/10.29363/nanoge.matsus.2023.227
Publication date: 18th July 2023
Organic semiconductors with polar side groups are capable of mixed electronic and ionic conduction, making them candidates for electrodes in electrochemical devices. In the case of conjugated polymers, electrochemical and redox properties can be tuned through choice of polymer backbone and side chain [1, 2]. Conjugated polymer electrodes can show excellent charging and discharging rates, high coulometric efficiency, efficient charge transport and reversible charging in simple aqueous electrolytes, making them interesting for different applications including energy storage. However, the specific capacity and operational stability need to be improved [3]. We use molecular modelling together with electrochemical measurements to investigate the relationship between polymer chemical structure and the redox properties, charging behaviour and cycling stability of the polymer electrodes. We use molecular dynamics simulations to explore how the side chain structure influences polymer packing, film swelling and stability [4]; how structure influences polymer-ion interactions; and how these interactions influence electronic transport properties. Finally, we use simulations to explore how chemical structure influences specific capacity. The findings can help to develop chemical designs for improved conjugated polymer electrodes for aqueous environments.
We acknowledge financial support from the ERC, grant no 742708.