Analytical Model for Atomic Relaxation in Twisted Moiré Materials

Ezzi, Mohammed M. Al; Pallewela, Gayani N.; De Beule, Christophe; Mele, E. J.; Adam, Shaffique

doi:10.1103/PhysRevLett.133.266201

Analytical Model for Atomic Relaxation in Twisted Moiré Materials

Journal Article · Mon Dec 23 04:00:00 EST 2024 · Physical Review Letters

DOI:https://doi.org/10.1103/PhysRevLett.133.266201· OSTI ID:2888295

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National University of Singapore (Singapore)
University of Pennsylvania, Philadelphia, PA (United States)
National University of Singapore (Singapore); University of Pennsylvania, Philadelphia, PA (United States); Washington University in St. Louis, St. Louis, MO (United States)

By virtue of being atomically thin, the electronic properties of heterostructures built from two-dimensional materials are strongly influenced by atomic relaxation. The atomic layers behave as flexible membranes rather than rigid crystals. Here we develop an analytical theory of lattice relaxation in twisted moiré materials. We obtain analytical results for the lattice displacements and corresponding pseudo gauge fields, as a function of twist angle. We benchmark our results for twisted bilayer graphene and twisted WSe₂ bilayers using large-scale molecular dynamics simulations. Our single-parameter theory is valid in graphene bilayers for twist angles 𝜃 ≳ 0.7°, and in twisted WSe₂ for 𝜃 ≳ 1.6°. Furthermore, we also investigate how relaxation alters the electronic structure in twisted bilayer graphene, providing a simple extension to the continuum model to account for lattice relaxation.

View Accepted Manuscript (DOE)

Research Organization:: University of Pennsylvania, Philadelphia, PA (United States)

Sponsoring Organization:: Singapore National Research Foundation Investigator; Singapore Ministry of Education; USDOE

Grant/Contract Number:: FG02-84ER45118

OSTI ID:: 2888295

Alternate ID(s):: OSTI ID: 2484196

Journal Information:: Physical Review Letters, Journal Name: Physical Review Letters Journal Issue: 26 Vol. 133; ISSN 1079-7114; ISSN 0031-9007

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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