Topologically derived dislocation theory for twist and stretch moiré superlattices in bilayer graphene

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Abstract

We develop a continuum dislocation description of twist and stretch moiré superlattices in two-dimensional material bilayers. The continuum formulation is based on the topological constraints introduced by the periodic dislocation network associated with the moiré structure. The approach is based on solving analytically for the structural distortion and displacement fields that satisfy the topological constraints and that minimize the total energy. The total energy is described by both the strain energy of each individual distorted layer and a Peierls-Nabarro-like interfacial contribution arising from stacking disregistry. The dislocation core emerges naturally within the formalism as a result of the competition between the two contributions. The approach presented here captures the structure and energetics of twist and stretch moiré superlattices of dislocations with arbitrary direction and character, without assuming an analytical solution a priori and while accounting naturally for dislocation-dislocation image interactions. In comparisons to atomistic simulations using classical potentials, the maximum structure deviation is 6%, while the maximum line energy deviation is 0.019 eV/Å. Several applications of our model are shown, including predicting the variation of structure with twist angle and describing dislocation line tension and junction energies.

Original languageEnglish (US)
Article number184107
JournalPhysical Review B
Volume102
Issue number18
DOIs
StatePublished - Nov 12 2020

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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