• Open Access

Stacking Domains and Dislocation Networks in Marginally Twisted Bilayers of Transition Metal Dichalcogenides

V. V. Enaldiev, V. Zólyomi, C. Yelgel, S. J. Magorrian, and V. I. Fal’ko
Phys. Rev. Lett. 124, 206101 – Published 20 May 2020
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Abstract

We apply a multiscale modeling approach to study lattice reconstruction in marginally twisted bilayers of transition metal dichalcogenides (TMD). For this, we develop density functional theory parametrized interpolation formulae for interlayer adhesion energies of MoSe2, WSe2, MoS2, and WS2, combine those with elasticity theory, and analyze the bilayer lattice relaxation into mesoscale domain structures. Paying particular attention to the inversion asymmetry of TMD monolayers, we show that 3R and 2H stacking domains, separated by a network of dislocations develop for twist angles θ<θP2.5° and θ<θAP1° for, respectively, bilayers with parallel (P) and antiparallel (AP) orientation of the monolayer unit cells and suggest how the domain structures would manifest itself in local probe scanning of marginally twisted P and AP bilayers.

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  • Received 28 November 2019
  • Accepted 13 April 2020

DOI:https://doi.org/10.1103/PhysRevLett.124.206101

Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article’s title, journal citation, and DOI.

Published by the American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

V. V. Enaldiev1,2,3, V. Zólyomi4,1,2, C. Yelgel5,1,2, S. J. Magorrian1,2, and V. I. Fal’ko1,2,6

  • 1National Graphene Institute, University of Manchester, Booth St. E. Manchester M13 9PL, United Kingdom
  • 2School of Physics and Astronomy, University of Manchester, Oxford Road, Manchester M13 9PL, United Kingdom
  • 3Kotel’nikov Institute of Radio-engineering and Electronics of the Russian Academy of Sciences, 11-7 Mokhovaya St, Moscow 125009, Russia
  • 4Hartree Centre, STFC Daresbury Laboratory, Daresbury WA4 4AD, United Kingdom
  • 5Recep Tayyip Erdogan University, Department of Electricity and Energy, Rize 53100, Turkey
  • 6Henry Royce Institute for Advanced Materials, University of Manchester, Manchester M13 9PL, United Kingdom

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Issue

Vol. 124, Iss. 20 — 22 May 2020

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