Title
Rippling, buckling, and melting of single- and multilayer <tex>$MoS_{2}$</tex> Rippling, buckling, and melting of single- and multilayer <tex>$MoS_{2}$</tex>
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
Lancaster, Pa ,
Subject
Physics
Source (journal)
PHYSICAL REVIEW B
Physical review : B : condensed matter and materials physics. - Lancaster, Pa, 1998 - 2015
Volume/pages
91(2015) :1 , 7 p.
ISSN
1098-0121
1550-235X
1098-0121
Article Reference
014101
Carrier
E-only publicatie
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
Large-scale atomistic simulations using the reactive empirical bond order force field approach is implemented to investigate thermal and mechanical properties of single-layer (SL) and multilayer (ML) molybdenum disulfide (MoS2). The amplitude of the intrinsic ripples of SL MoS2 are found to be smaller than those exhibited by graphene (GE). Furthermore, because of the van der Waals interaction between layers, the out-of-plane thermal fluctuations of ML MoS2 decreases rapidly with increasing number of layers. This trend is confirmed by the buckling transition due to uniaxial stress which occurs for a significantly larger applied tension as compared to graphene. For SL MoS2, the melting temperature is estimated to be 3700 K which occurs through dimerization followed by the formation of small molecules consisting of two to five atoms. When different types of vacancies are inserted in the SL MoS2 it results in a decrease of both the melting temperature as well as the stiffness.
Full text (open access)
https://repository.uantwerpen.be/docman/irua/193625/9600.pdf
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