Title: Exploring the stability of twisted van der Waals heterostructures
Authors: Silva, Andrea
Claerbout, Victor Emile Phillippe
Polcar, Tomas
Kramer, Denis 
Nicolini, Paolo
Language: en
Keywords: Graphene;Heterostructures;Molecular Dynam- ics Simulations;Molybdenum Disulfide;Twist Deformation;Twistronics
Subject (DDC): DDC::500 Naturwissenschaften und Mathematik::540 Chemie::542 Techniken, Ausstattung, Materialien
Issue Date: 7-Oct-2020
Publisher: American Chemical Society
Document Type: Article
Journal / Series / Working Paper (HSU): ACS applied materials & interfaces 
Volume: 12
Issue: 40
Page Start: 45214
Page End: 45221
Publisher Place: Washington, DC
Abstract: 
Recent research showed that the rotational degree of freedom in stacking 2D materials yields great changes in the electronic properties. Here, we focus on an often overlooked question: are twisted geometries stable and what defines their rotational energy landscape? Our simulations show how epitaxy theory breaks down in these systems, and we explain the observed behavior in terms of an interplay between flexural phonons and the interlayer coupling, governed by the moir{\'e} superlattice. Our argument, applied to the well-studied MoS2/graphene system, rationalizes experimental results and could serve as guidance to design twistronic devices.
Organization Units (connected with the publication): Computational Material Design 
ISSN: 1944-8244
DOI: 10.1021/acsami.0c13971
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