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Multimechanistic Electrical Transport in Macroscopic Graphene Assemblies: Bridging Theoretical and Practical
Linxin Zhai1, Peng Li2, Zhen Xu2
1Applied Mechanics Laboratory, Department of Engineering Mechanics, Tsinghua University, Beijing 100084, China.
ACS Nano
|October 17, 2025
Summary
Developing advanced graphene materials requires understanding their electrical conductivity limits. This study presents a multiscale model to predict graphene assembly conductivity, guiding the creation of high-performance graphene fibers and films.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Nanotechnology
Background:
- Macroscopic graphene assemblies (fibers, films) exhibit limited electrical conductivity compared to their theoretical graphite potential.
- This performance gap necessitates advanced theoretical models to account for complex atomic chemistry and hierarchical microstructures.
- Existing models struggle to capture the multiscale and multimechanistic nature of charge transport in these materials.
Purpose of the Study:
- To develop an integrated multiscale, multimechanistic modeling framework for predicting electrical conductivity in graphene assemblies.
- To quantitatively link material properties (sp² fraction, sheet size) to macroscopic electrical performance.
- To provide theoretical guidance for optimizing graphene assembly design for enhanced electrical conductivity.
Main Methods:
- Integrated framework combining quantum transport calculations, Monte Carlo simulations, and network modeling.
- Inclusion of band transport, hopping, π-π coupling, and interfacial tunneling mechanisms.
- Validation against experimental data to predict in-plane and cross-plane conductivities.
Main Results:
- A percolation transition in electrical conductivity was observed around 60% sp² fraction.
- Electrical conductivity shows stretched exponential and linear scaling in oxidized and reduced graphene, respectively.
- A sigmoidal size dependence was identified, highlighting the importance of sheet size and suggesting larger sheets are crucial for electrical performance.
Conclusions:
- The developed framework accurately predicts electrical conductivity, bridging the gap between theoretical limits and practical performance of graphene assemblies.
- Electrical conductivity is more sensitive to sheet size than thermal conductivity, emphasizing the need for larger graphene flakes.
- The findings guide the targeted synthesis and processing of graphene materials for applications requiring high electrical conductivity.
