Helical dislocation in twisted bilayer graphene

Rakib, Tawfiqur; Pochet, Pascal; Ertekin, Elif; Johnson, Harley T.

doi:10.1016/j.eml.2023.102053

Helical dislocation in twisted bilayer graphene

Journal Article · Mon Jul 17 00:00:00 EDT 2023 · Extreme Mechanics Letters

DOI:https://doi.org/10.1016/j.eml.2023.102053· OSTI ID:2421463

^[1]; Pochet, Pascal ^[2]; Ertekin, Elif ^[3]; Johnson, Harley T. ^[3]

Univ. of Illinois at Urbana-Champaign, IL (United States); OSTI
Univ. of Grenoble Alpes, Grenoble (France); Alternative Energies and Atomic Energy Commission (CEA), Grenoble (France). Interdisciplinary Research Institute of Grenoble (IRIG)
Univ. of Illinois at Urbana-Champaign, IL (United States)

Here, we observe helical dislocation network in twisted bilayer graphene (tBLG), which is accompanied by large out-of-plane deformation. By atomistic calculations, we demonstrate two distinct out-of-plane deformation modes, breathing mode with small out-of-plane deformation and bending mode with one order larger corrugation magnitude compared to the breathing mode. The out-of-plane deformation is caused by inhomogeneous interlayer coupling resulting from the periodic stacking order of the tBLG moiré superlattice. Instead of commonly observed screw dislocation in tBLG, we demonstrate a slip-induced helical dislocation network in the bending mode tBLG. We show that bending mode deformation is more stable at low twist angles, as the energy savings due to interface energy exceeds the energy penalty due to the strain energy caused by the large out-of-plane deformation. Our work provides a detailed picture of a new helical dislocation structure in tBLG and establishes a direct connection between the dislocation and deformation. Therefore, understanding the dislocation mechanics of tBLG may open up the possibility to control the corrugation, and reveal an opportunity to tune the intriguing physical properties of twisted bilayer graphene.

View Accepted Manuscript (DOE)

Research Organization:: UT-Battelle LLC/ORNL, Oak Ridge, TN (United States); Univ. of Illinois at Urbana-Champaign, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: AC05-00OR22725; SC0020177

OSTI ID:: 2421463

Alternate ID(s):: OSTI ID: 2000621

Journal Information:: Extreme Mechanics Letters, Journal Name: Extreme Mechanics Letters Journal Issue: C Vol. 63; ISSN 2352-4316

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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