Title Rippling, buckling, and melting of single- and multilayer $MoS_{2}$ Author Singh, Sandeep Kumar Neek-Amal, Mehdi Costamagna, Sebastian Peeters, F.M. Faculty/Department Faculty of Sciences. Physics Publication type article Publication 2015 Lancaster, Pa , 2015 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 ISI 000347921300001 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 E-info http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000347921300001&DestLinkType=RelatedRecords&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000347921300001&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000347921300001&DestLinkType=CitingArticles&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 Handle