Publication:
Exploring the stability of twisted van der Waals heterostructures

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cris.virtual.departmentComputational Material Design
cris.virtual.department#PLACEHOLDER_PARENT_METADATA_VALUE#
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cris.virtual.departmentbrowseComputational Material Design
cris.virtual.departmentbrowseComputational Material Design
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cris.virtualsource.department67c46f9c-f28e-4993-a60e-5d083a4fb05c
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dc.contributor.authorSilva, Andrea
dc.contributor.authorClaerbout, Victor Emile Phillippe
dc.contributor.authorPolcar, Tomas
dc.contributor.authorKramer, Denis
dc.contributor.authorNicolini, Paolo
dc.date.issued2020-10-07
dc.description.abstractRecent 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.
dc.description.versionNA
dc.identifier.doi10.1021/acsami.0c13971
dc.identifier.issn1944-8244
dc.identifier.urihttps://openhsu.ub.hsu-hh.de/handle/10.24405/14279
dc.language.isoen
dc.publisherAmerican Chemical Society
dc.relation.journalACS applied materials & interfaces
dc.relation.orgunitComputational Material Design
dc.rights.accessRightsmetadata only access
dc.subjectGraphene
dc.subjectHeterostructures
dc.subjectMolecular dynamics simulations
dc.subjectMolybdenum disulfide
dc.subjectTwist deformation
dc.subjectTwistronics
dc.titleExploring the stability of twisted van der Waals heterostructures
dc.typeResearch article
dcterms.bibliographicCitation.originalpublisherplaceWashington, DC
dspace.entity.typePublication
hsu.peerReviewed
hsu.uniBibliography
oaire.citation.endPage45221
oaire.citation.issue40
oaire.citation.startPage45214
oaire.citation.volume12
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