Mechanical Properties Of Single-layer Molybdenum Disulfide（MoS₂）of Molecular Dynamics Simulation Study

Single-layer molybdenum disulfide(SLMoS2)is a graphene-like layered nanomaterial,with pseudo two-dimensional honeycomb lattice structure.Compared with the complexity of obtaining the semiconducting graphene,the semiconductor SLMoS2 is considered to be more superior due to its direct bandgap,and is believed to be one of candidates for the next generation semiconductor to replace the traditional silicon.This paper simulates mechanical properties of the SLMoS2 by the molecular dynamics,so SLMoS2 has a guiding significance in a new application field.This article is mainly on study the mechanical properties of the SLMoS2 by molecular dynamics.Firstly this paper analyzes the SLMoS2 research status around the world,and summarizes the physical,chemical properties and the application prospect in the related field;Detailed overview on the molecular dynamics;based on MATLAB parametric SLMoS2 model is set up.Finally,reserch on the uniaxial tension simulation of the SLMoS2 is performed.Using SW potential function,the uniaxial tension in x direction(arm type AC direction)of SLMoS2 is studied.In this paper,the results show that in the temperature,pressure,time step and the strain rate of a certain situation,regardless of the model configuration is approximate square or aspect ratio is different,the change of the value of young’s modulus,poisson’s ratio,tensile strength and ultimate strain effect of SLMoS2 is not obvious.studied the mechanical properties in 1～800 K temperature of SLMoS2,We found that single tensile fracture strength and the Young’s modulus of SLMoS2 linearly decreases,linear trend gradually smaller of the.And the trend of the tensile strength of the SLMoS2 along with the change of temperature is similar to the Young’s modulus.And the ultimate strain decreases gradually with the increase of temperature.And the experiment shows that the mechanical performance of SLMoS2 has a strong depend on the temperature both AC type and ZZ type,and with the increase of temperature,the tensile fracture strength of SLMoS2 decreases gradually along the direction of AC and ZZ.In addition,the study also showed that The influence of chirality on the Young’s modulus of monolayer MoS2 is significant,and the influence degree increases with the increase of temperature,and the influence degree of chiral on the tensile strength of SLMoS2 shows opposite trend.In this paper,compared with relevant literature,there are two major innovations:firstly,by using molecular dynamics simulation the temperature of 1 K-800 K on the tensile mechanical properties of SLMoS2,the results with the existing 4.2K-500 K and 0-300 K are compared and analyzed,and the effect of temperature effect on the tensile mechanical properties of single layer MoS2 is obtained.Secondly,the effects of chiral effect on the tensile mechanical properties of single layer MoS2 is coupled with temperature.Finally,by using molecular dynamics simulation model size tensile rate and so on four aspects on the tensile mechanical properties of SLMoS2,the influence of the comprehensive analysis of the factors that affect SLMoS2 tensile mechanical properties.