Publication
Title
Rippling, buckling, and melting of single- and multilayer $MoS_{2}$
Author
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.
Language
English
Source (journal)
Physical review : B : condensed matter and materials physics. - Lancaster, Pa, 1998 - 2015
PHYSICAL REVIEW B
Publication
Lancaster, Pa : 2015
ISSN
1098-0121 [print]
1550-235X [online]
Volume/pages
91:1(2015), 7 p.
Article Reference
014101
ISI
000347921300001
Medium
E-only publicatie
Full text (Publisher's DOI)
Full text (open access)
UAntwerpen
 Faculty/Department Research group [E?say:metaLocaldata.cgzprojectinf] Integrated vaccine and infectious disease research. Publication type Subject Affiliation Publications with a UAntwerp address