Year: 2015
Type: article
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 (${\mathrm{MoS}}_{2}$). The amplitude of the intrinsic ripples of SL ${\mathrm{MoS}}_{2}$ 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 ${\mathrm{MoS}}_{2}$ 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 ${\mathrm{MoS}}_{2}$, 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 ${\mathrm{MoS}}_{2}$ it results in a decrease of both the melting temperature as well as the stiffness.
Source: Physical Review B
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: bronze
OpenAlex ID: W2006075736