Title: | Exploring the stability of twisted van der Waals heterostructures | Authors: | Silva, Andrea Claerbout, Victor Emile Phillippe Polcar, Tomas Kramer, Denis Nicolini, Paolo |
Language: | eng | Keywords: | Graphene;Heterostructures;Molecular dynamics simulations;Molybdenum disulfide;Twist deformation;Twistronics | Issue Date: | 7-Okt-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 | Verlags-DOI: | 10.1021/acsami.0c13971 |
Appears in Collections: | 3 - Publication references (without fulltext) |
Show full item record
CORE Recommender
User Tools
Items in openHSU are protected by copyright, with all rights reserved, unless otherwise indicated.