Defect-dependent corrugation in graphene
File(s)
Accepted version
Supporting information
Author(s)
Muller, Erich
Thiemann, fabian
Rowe, Patrick
Zen, Andrea
Michaelides, Angelos
Type
Journal Article
Abstract
Graphene’s intrinsically corrugated and wrinkled topology fundamentally influences its electronic, mechanical, and chemical properties. Experimental techniques allow the manipulation of pristine graphene and the controlled production of defects which allows one to control the atomic out-of-plane fluctuations and thus tune graphene’s properties. Here, we perform large scale machine learning-driven molecular dynamics simulations to understand the impact of defects on the structure of graphene. We find that defects cause significantly higher corrugation leading to a strongly wrinkled surface. The magnitude of this structural transformation strongly depends on the defect concentration and specific type of defect. Analyzing the atomic neighborhood of the defects reveals that the extent of these morphological changes depends on the preferred geometrical orientation and the interactions between defects. While our work highlights that defects can strongly affect graphene’s morphology, it also emphasizes the differences between distinct types by linking the global structure to the local environment of the defects.
Date Issued
2021-09-14
Date Acceptance
2021-09-09
Citation
ACS Nano Letters, 2021, 21 (19), pp.8143-8150
ISSN
1936-0851
Publisher
American Chemical Society
Start Page
8143
End Page
8150
Journal / Book Title
ACS Nano Letters
Volume
21
Issue
19
Copyright Statement
© 2021 American Chemical Society. This document is the Accepted Manuscript version of a Published Work that appeared in final form in ACS Nano Letters, after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acs.nanolett.1c02585
Identifier
https://pubs.acs.org/doi/10.1021/acs.nanolett.1c02585
Subjects
Graphene
defects
nanoengineering
ripples
Electronics
Graphite
Molecular Dynamics Simulation
Graphite
Electronics
Molecular Dynamics Simulation
Nanoscience & Nanotechnology
Publication Status
Published
Date Publish Online
2021-09-14