Journal
ACS APPLIED MATERIALS & INTERFACES
Volume 12, Issue 40, Pages 45214-45221Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acsami.0c13971
Keywords
heterostructures; molybdenum disulfide; graphene; twist deformation; molecular dynamics simulations; twistronics
Funding
- European Union's Horizon2020 research and innovation programme [721642]
- Ministry of Education, Youth and Sports from the Large Infrastructures for Research, Experimental Development and Innovations project e-Infrastructure CZ [LM2018140]
- project Novel nanostructures for engineering applications [CZ.02.1.01/0.0/0.0/16_026/0008396]
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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 moire 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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