Molecular Dynamics Simulation of Elastic Properties of Multilayer MoS2 and Graphene/MoS2 Heterostructure

In this work the elastic properties of multilayer molybdenum disulfide (MoS2) and graphene/MoS2 heterostructure under uniaxial tensile and normal compressive strain is investigated. Molecular dynamic simulation is used to calculate the strain distribution and stress-strain relation of structures. The dependency of the stress-strain curve and elastic properties on the temperature, number of layers and stacking order of layers are considered. The results reveal and the elastic constants, yield strain and yield stress strongly depend on temperature and staking order of the MoS2 layers. Furthermore, it can be concluded from the results that the Young's modulus and vertical elastic constant of the heterostructure is much larger than that of MoS2 which is due to the higher stiffness and Young's modulus of graphene compared to MoS2.