Li, MinglinWan, YalingTu, LipingYang, YingchaoLou, Jun2016-10-212016-10-212016Li, Minglin, Wan, Yaling, Tu, Liping, et al.. "The Effect of VMoS3ﾠPoint Defect on the Elastic Properties of Monolayer MoS2 with REBO Potentials." <i>Nanoscale Research Letters,</i> 11, (2016) Springer: http://dx.doi.org/10.1186/s11671-016-1377-x.https://hdl.handle.net/1911/91994Structural 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 VMoS3 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 VMoS3 point defects on the elastic properties of monolayer MoS2 sheets. Under the constrained uniaxial tensile test, the elastic properties of monolayer MoS2 sheets containing VMoS3 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 VMoS3 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 25ﾠ%. Increasing the ambient temperature from 10ﾠK to 500ﾠK has trivial influences on the elastic modulus and Poisson's ratio for the monolayer MoS2 without defect and with 5ﾠ% VMoS3 vacancies. However, an anomalous parabolic relationship between the elastic modulus and the temperature is found in the monolayer MoS2 containing 0.1ﾠ% VMoS3 vacancy, bringing a crucial and fundamental issue to the application of monolayer MoS2 with defects.engThis article is distributed under the terms of the Creative Commons Attribution 4.0 International License, which permits unrestricted use, distribution, and reproduction in any medium, provided you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made.Journal articlemolecular dynamics simulationMolybdenum disulfidepoint defectsREBO potentialYoungﾒs modulushttp://dx.doi.org/10.1186/s11671-016-1377-x