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Large-scale atomistic simulations using the reactive empirical bond orderforce field approach is implemented to investigate thermal and mechanicalproperties of single-layer (SL) and multi-layer (ML) molybdenum disulfide(MoS$_2$). The amplitude of the intrinsic ripples of SL-MoS$_2$ are found to besmaller than those exhibited by graphene (GE). Furthermore, because of the vander Waals interaction between layers, the out-of-plane thermal fluctuations ofML-MoS$_2$ decreases rapidly with increasing number of layers. This trend isconfirmed by the buckling transition due to uniaxial stress which occurs for asignificantly larger applied tension as compared to graphene. For SL-MoS$_2$,the melting temperature is estimated to be 3700~K which occurs throughdimerization followed by the formation of small molecules consisting of 2 to 5atoms. When different types of vacancies are inserted in the SL-MoS$_2$ itresults in a decrease of both the melting temperature as well as the stiffness.

Rippling, buckling and melting of single- and multi-layer MoS$_2$