Low-energy moiré phonons in twisted bilayer van der Waals heterostructures

Jonathan Z. Lu, Ziyan Zhu, Mattia Angeli, Daniel T. Larson, and Efthimios Kaxiras
Phys. Rev. B 106, 144305 – Published 10 October 2022; Erratum Phys. Rev. B 107, 219901 (2023)

Abstract

We develop a low-energy continuum model for phonons in twisted moiré bilayers, based on a configuration space approach. In this approach, interatomic force constants are obtained from density functional theory (DFT) calculations of untwisted bilayers with various in-plane shifts. This allows for efficient computation of phonon properties for any small twist angle, while maintaining DFT-level accuracy. Based on this framework, we show how the low-energy phonon modes, including interlayer shearing and layer breathing modes, vary with the twist angle. As the twist angle decreases, the frequencies of the low-energy modes are reordered and the atomic displacement fields corresponding to phonon eigenmodes break translational symmetry, developing periodicity on the moiré length scale. We demonstrate the capabilities of our model by calculating the phonon properties of three specific structures: Bilayer graphene, bilayer molybdenum disulfide (MoS2), and molybdenum diselenide-tungsten diselenide (MoSe2WSe2).

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  • Received 12 July 2022
  • Revised 15 September 2022
  • Accepted 23 September 2022

DOI:https://doi.org/10.1103/PhysRevB.106.144305

©2022 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Erratum

Erratum: Low-energy moiré phonons in twisted bilayer van der Waals heterostructures [Phys. Rev. B 106, 144305 (2022)]

Jonathan Z. Lu, Ziyan Zhu, Mattia Angeli, Daniel T. Larson, and Efthimios Kaxiras
Phys. Rev. B 107, 219901 (2023)

Authors & Affiliations

Jonathan Z. Lu1,*, Ziyan Zhu1,†, Mattia Angeli2, Daniel T. Larson1, and Efthimios Kaxiras1,2

  • 1Department of Physics, Harvard University, Cambridge, Massachusetts 02138, USA
  • 2John A. Paulson School of Engineering and Applied Sciences, Harvard University, Cambridge, Massachusetts 02138, USA

  • *jlu@college.harvard.edu
  • Present address: Stanford Institute for Materials and Energy Sciences, SLAC National Accelerator Laboratory, Menlo Park, CA 94025, USA; ziyanzhu@stanford.edu

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Issue

Vol. 106, Iss. 14 — 1 October 2022

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