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Exploring the stability of twisted van der Waals heterostructures

Exploring the stability of twisted van der Waals heterostructures
Exploring the stability of twisted van der Waals heterostructures

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 moiré superlattice. Our argument, applied to the well-studied MoS2/graphene system, rationalizes experimental results and could serve as guidance to design twistronic devices.

Graphene, Heterostructures, Molecular Dynam- ics Simulations, Molybdenum Disulfide, Twist Deformation, Twistronics
1944-8244
45214-45221
Silva, Andrea
7919ec1d-34c8-4f54-bfb2-389733f5175d
Claerbout, Victor Emile Phillippe
a4f7382e-cb6f-483d-9378-073307b7fe23
Polcar, Tomas
c669b663-3ba9-4e7b-9f97-8ef5655ac6d2
Kramer, Denis
1faae37a-fab7-4edd-99ee-ae4c30d3cde4
Nicolini, Paolo
80726840-4adf-44ea-a1dd-a77f9cb1e72d
Silva, Andrea
7919ec1d-34c8-4f54-bfb2-389733f5175d
Claerbout, Victor Emile Phillippe
a4f7382e-cb6f-483d-9378-073307b7fe23
Polcar, Tomas
c669b663-3ba9-4e7b-9f97-8ef5655ac6d2
Kramer, Denis
1faae37a-fab7-4edd-99ee-ae4c30d3cde4
Nicolini, Paolo
80726840-4adf-44ea-a1dd-a77f9cb1e72d

Silva, Andrea, Claerbout, Victor Emile Phillippe, Polcar, Tomas, Kramer, Denis and Nicolini, Paolo (2020) Exploring the stability of twisted van der Waals heterostructures. ACS Applied Materials & Interfaces, 12 (40), 45214-45221. (doi:10.1021/acsami.0c13971).

Record type: Article

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 moiré superlattice. Our argument, applied to the well-studied MoS2/graphene system, rationalizes experimental results and could serve as guidance to design twistronic devices.

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More information

Accepted/In Press date: 8 September 2020
e-pub ahead of print date: 8 September 2020
Published date: 7 October 2020
Keywords: Graphene, Heterostructures, Molecular Dynam- ics Simulations, Molybdenum Disulfide, Twist Deformation, Twistronics

Identifiers

Local EPrints ID: 444015
URI: http://eprints.soton.ac.uk/id/eprint/444015
ISSN: 1944-8244
PURE UUID: edb145bc-911c-4999-b45e-920b105fdb19
ORCID for Andrea Silva: ORCID iD orcid.org/0000-0001-6699-8115
ORCID for Tomas Polcar: ORCID iD orcid.org/0000-0002-0863-6287

Catalogue record

Date deposited: 22 Sep 2020 16:31
Last modified: 26 Nov 2021 07:18

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Contributors

Author: Andrea Silva ORCID iD
Author: Victor Emile Phillippe Claerbout
Author: Tomas Polcar ORCID iD
Author: Denis Kramer
Author: Paolo Nicolini

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