Defects induce phase transition from dynamic to static rippling in graphene
Author(s)
Thiemann, Fabian
Scalliet, Camille
Muller, Erich
Michaelides, Angelos
Type
Journal Article
Abstract
Two-dimensional (2D) materials display nanoscale dynamic ripples that significantly impact their properties. Defects within the crystal lattice are the elementary building blocks to tailor the material’s morphology. While some studies have explored the link between defective structures and rippling dynamics in 2D materials, a comprehensive understanding of this relationship has yet to be achieved. Here, we address this using machine learning-driven molecular dynamics simulations. Specifically, we find that above a critical concentration of defects, free-standing graphene sheets undergo a dynamic transition from freely propagating to static ripples. Our computational approach captures the dynamics with atomic resolution, and reveals that the transition is driven by elastic interactions between defects. The strength of these interactions is found to vary across defect types and we identify a unifying set of principles driving the dynamic-to-static transition in 2D materials. Our work not only rationalizes puzzling experimental results for defective 2D materials, but also paves the way to design two-dimensional devices with tailored rippling dynamics. These insights could lay the foundations for a class of disorder-based catalytic and interfacial materials.
Date Issued
2025-03-04
Date Acceptance
2025-01-15
Citation
Proceedings of the National Academy of Sciences of USA, 2025, 122 (9)
ISSN
0027-8424
Publisher
National Academy of Sciences
Journal / Book Title
Proceedings of the National Academy of Sciences of USA
Volume
122
Issue
9
Copyright Statement
© 2025 the Author(s). Published by PNAS. This open access article is distributed under Creative Commons Attribution License 4.0 (CC BY).
License URL
Identifier
10.1073/pnas.2416932122/-/DCSupplemental
Publication Status
Published
Article Number
ARTN e2416932122
Date Publish Online
2025-02-28