ArticleJournal of materials chemistry. C2022
Morphology of conducting polymer blends at the interface of conducting and insulating phases: insight from PEDOT:PSS atomistic simulations.
Article in Journal of materials chemistry. C, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
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12 citing papers in PubMed.
- π-π Electronic Coupling and Gap-Plasmonic Enhancement via Fe@CSmall (Weinheim an der Bergstrasse, Germany) · 2026Article
- Electromechanical Properties and Structural Regulation of PEDOT-Derived Gels.Gels (Basel, Switzerland) · 2026Review
- Simulation of Charge Distribution and Microstructure in Semicrystalline Polymeric Ionic-Electronic Conductors Using Classical Simulation at Constant Electrochemical Potential.Journal of chemical theory and computation · 2026Article
- Morphological Changes in PEDOT:PSS under Electrolytes, Dopamine, and PEG-400 Exposure: A Molecular Simulation Perspective.Macromolecules · 2026Article
- A Scalable Synthetic Approach for Producing Homogeneous, Large Area 2D Highly Conductive Polymers.ACS applied materials & interfaces · 2025Article
- Effective Model Reduction Scheme for the Electronic Structure of Highly Doped Semiconducting Polymers.Journal of chemical theory and computation · 2024Article
- The dynamic nature of electrostatic disorder in organic mixed ionic and electronic conductors.Materials horizons · 2024Article
- Investigating PEDOT:PSS Binder as an Energy Extender in Sulfur Cathodes for Li-S Batteries.ACS applied energy materials · 2024Article
- From Chemical Drawing to Electronic Properties of Semiconducting Polymers in Bulk: A Tool for Chemical Discovery.Journal of chemical theory and computation · 2024Article
- Microstructural Model of Indacenodithiophene-The journal of physical chemistry letters · 2023Article
- Simulation of polymeric mixed ionic and electronic conductors with a combined classical and quantum mechanical model.Journal of materials chemistry. C · 2023Article
- Hofmeister Series for Conducting Polymers: The Road to Better Electrochemical Activity?Polymers · 2023Article
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Abstract
Having phase-separated conductive and less-conductive domains is a common morphology in semiconducting polymer blends as it exists in the case of PEDOT:PSS, which is a representative example with a wide range of applications. In this paper, we constructed atomistic models for the interface between the PEDOT-rich (conductive) grains and the PSS-rich (less-conductive) phase through molecular dynamics simulations. Our models are obtained from experimentally relevant compositions, based on precise force field parameters, and through a robust relaxation procedure. We show that both PEDOT-rich and PSS-rich phases consist of PEDOT lamellae embedded in PSS chains. The size of these lamellae depends on the PEDOT concentration in each phase and our model predictions are in quantitative agreement with the experimental data. Furthermore, our models suggest that neither the phases nor the interfaces are entirely connected by π-π stacking. Thus, inter-lamellae tunnelling is essential for both intra- and inter-grain charge transport. We also show that a small increase (≈8 wt%) in the PEDOT concentration results in rather larger lamellae sizes, considerably more oriented lamellae, and slightly better inter-lamellae connectivity, which result in enhanced intra-grain conductivity. Moreover, we show how enhancing phase separation between PEDOT-rich and PSS-rich domains (similar to the effect of polar co-solvents),
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