Molecular dynamics simulation on the out-of plane thermal conductivity of monocrystal germanium thin-film

We establish a heat conduction model to investigate the thermal conductivities of monocrystal germanium thin-film based on the anisotropic non-equilibrium molecular dynamics (NEMD) arithmetic and corresponding Tersoff potential energy function. The simulation results indicate that the thermal conductivity of monocrystal germanium thin-film is remarkably lower than corresponding bulk experimental data and increase with increasing the film thickness. Furthermore, the thermal conductivity of that relates to film thickness linearly in the simulative range. For a given film thickness, it vary much small with increasing the temperature, and its size effect is significant comparing with the bulk germanium crystal. This work shows that molecular dynamics, applied under the correct conditions, is a viable tool for calculating the thermal conductivity of monocrystal germanium thin-films. More generally, it demonstrates the potential of molecular dynamics for ascertaining microscale thermophysical properties in complex structures.