Molecular Dynamics Sudy On Thermal Transport Properties Of Black Phosphorus And Molybdenum Disulfide

Most of the two-dimensional(2D)materials have shown excellent physical properties,which has attracted the attention of researchers and conducted extensive research.Graphene is representative of 2D materials,and it is especially recognized by thermal properties.Black phosphorus(BP)and molybdenum disulfide(Mo S2)are the rising stars of 2D materials.Unlike graphene,they all have band gaps,which can be used as semiconductor materials.It is worth noting that with the miniaturization of micro/nano devices,the heat dissipation problem has become the key to restricting its performance and seriously affects the life of the device.In order to solve the heat dissipation problem in micro and nanoelectronic devices by relying on the good thermal performance of two-dimensional materials,it is necessary to conduct in-depth research on its thermal transport performance.In the process of using molecular dynamics(MD)methods,there are some problems to accurately obtain the thermal conductivity of black phosphorus and molybdenum disulfide under specific potential functions still.In this paper,we use MD methods,focusing on the GPUMD package,using different potentials to study the thermal transport properties of BP and Mo S2.The following conclusions are obtained:1.In MD,the thermal conductivity of 2D materials is hardly affected by methods;2.In the non-equilibrium MD method,the length of the system shall be the length between the heat source and the heat sink area;3.The REBO-LJ potential can accurately describe the thermal transport properties of Mo S2,which can be consistent with theoretical and experiments,while the short-range SW potential is not sufficient to describe the anharmonicity of black phosphorus phonons.Based on the research system of this paper,the value of the thermal conductivity of a certain potential function corresponding to the material can be accurately obtained.And cross-validation can be done using different methods or software to increase the credibility of the data,and choose a better potential that describes the thermal properties of a material,paving the way for similar research in the future.