The Effect of V(MoS3) Point Defect on the Elastic Properties of Monolayer MoS2 with REBO Potentials

Structural defects in monolayer molybdenum disulfide (MoS2) have significant influence on the electric, optical, thermal, chemical, and mechanical properties of the material. Among all the types of structural defects of the chemical vapor phase-grown monolayer MoS2, the V(MoS3) point defect (a vacancy complex of Mo and three nearby S atoms) is another type of defect preferentially generated by the extended electron irradiation. Here, using the classical molecular dynamics simulation with reactive empirical bond-order (REBO) potential, we first investigate the effect of V(MoS3) point defects on the elastic properties of monolayer MoS2 sheets. Under the constrained uniaxial tensile test, the elastic properties of monolayer MoS2 sheets containing V(MoS3) vacancies with defect fraction varying from 0.01 to 0.1 are obtained based on the plane anisotropic constitutive relations of the material. It is found that the increase of V(MoS3) vacancy concentration leads to the noticeable decrease in the elastic modulus but has a slight effect on Poisson’s ratio. The maximum decrease of the elastic modulus is up to 25 %. Increasing the ambient temperature from 10 K to 500 K has trivial influences on the elastic modulus and Poisson’s ratio for the monolayer MoS2 without defect and with 5 % V(MoS3) vacancies. However, an anomalous parabolic relationship between the elastic modulus and the temperature is found in the monolayer MoS2 containing 0.1 % V(MoS3) vacancy, bringing a crucial and fundamental issue to the application of monolayer MoS2 with defects.