POS10-0986
Iterative Electrochemical Doping Simulations in OECTs
Topic
S10. AI-assisted Design and Simulation of Polymers
When and Where
Sep 30, 2026
08:30 - 09:30
Room 301 (Grand Ballroom)
Session Chairs
Heesuk KIM
Jinhye BAE
Presenter(s)
Seonghyeon Kang (Seoul National University)
Co-Author(s)
Abstract
Organic Electrochemical Transistors (OECTs) have been widely utilized in chemical/biological sensing and neuromorphic devices due to their synthetic tunability, facile deposition, and biocompatibility. To understand the structure–property relationships of OECT materials via computational methods, it is necessary to explicitly capture the electrochemical doping processes under device-operating conditions, including the coupled processes of ion injection, polaron formation, and the associated chain relaxation. In this study, we designed an iterative electrochemical doping simulation framework to model accumulation mode in OECT devices and investigate the influence of electrolyte ion species on doping efficiency. To mimic the electrochemical doping process in molecular simulations, we developed a Monte Carlo (MC) scheme that governs polaron formation along the polymer backbone and ion insertion/deletion events in an external solvent reservoir. This algorithm was subsequently integrated with molecular dynamics (MD) simulations under an applied electric field to describe ion infiltration and structural relaxation processes. By iteratively coupling field-driven MD simulations with MC scheme until steady state was reached, we simulated concerted electrochemical doping processes consisting of coupled ion injection and polaron formation in conjugated polymers under an applied gate voltage. Through our simulations, we qualitatively predicted the doping efficiencies of p-type and n-type conjugated polymer films in aqueous electrolyte environments. Additionally, we investigated the effects of anion and cation species on doping efficiency, particularly the relationship between ion hydration strength and electrochemical doping behavior. These findings provide molecular-level design principles for rational design of polymer-electrolyte systems with enhanced electrochemical doping performance.
