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DOE OSTI · 2888295

Analytical Model for Atomic Relaxation in Twisted Moiré Materials

Ezzi, Mohammed M. Al [National University of Singapore (Singapore)] (ORCID:000900018016726X)·Pallewela, Gayani N. [National University of Singapore (Singapore)] (ORCID:0000000299579029)·De Beule, Christophe [University of Pennsylvania, Philadelphia, PA (United States)] (ORCID:0000000262147150)·Mele, E. J. [University of Pennsylvania, Philadelphia, PA (United States)] (ORCID:0000000171405353)·Adam, Shaffique [National University of Singapore (Singapore); University of Pennsylvania, Philadelphia, PA (United States); Washington University in St. Louis, St. Louis, MO (United States)] (ORCID:0000000230959920)
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Abstract

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 WSe 2 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 WSe 2 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.

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36 MATERIALS SCIENCEElectron RelaxationFlat BandsGrapheneTwistronicsVan der Waals Systems

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Ezzi, Mohammed M. Al [National University of Singapore (Singapore)] (ORCID:000900018016726X), Pallewela, Gayani N. [National University of Singapore (Singapore)] (ORCID:0000000299579029), De Beule, Christophe [University of Pennsylvania, Philadelphia, PA (United States)] (ORCID:0000000262147150), Mele, E. J. [University of Pennsylvania, Philadelphia, PA (United States)] (ORCID:0000000171405353), Adam, Shaffique [National University of Singapore (Singapore); University of Pennsylvania, Philadelphia, PA (United States); Washington University in St. Louis, St. Louis, MO (United States)] (ORCID:0000000230959920). 2024-12-23. Analytical Model for Atomic Relaxation in Twisted Moiré Materials. https://doi.org/10.1103/physrevlett.133.266201

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