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

V V Enaldiev; V Zólyomi; C Yelgel; S J Magorrian; V I Fal'ko

doi:10.1103/PhysRevLett.124.206101

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

Phys Rev Lett. 2020 May 22;124(20):206101. doi: 10.1103/PhysRevLett.124.206101.

Authors

V V Enaldiev^{1

2

3}, V Zólyomi^{1

2

4}, C Yelgel^{1

2

5}, S J Magorrian^{1

2}, V I Fal'ko^{1

2

6}

Affiliations

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

PMID: 32501062
DOI: 10.1103/PhysRevLett.124.206101

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 MoSe_{2}, WSe_{2}, MoS_{2}, and WS_{2}, 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^{∘}<θ_{P}^{∘}∼2.5° and θ^{∘}<θ_{AP}^{∘}∼1° 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.