Thermal transport in multilayer silicon carbide nanoribbons: reverse non-equilibrium molecular dynamics

Abstract

The heat conduction performance of materials has a crucial role in deciding their functional efficiency. For this purpose, the present study explores the structural and thermal properties of multilayer silicon carbide nanoribbons (SiCNRs). At first, we realize that the smallest values of cohesive energy correspond to the system with the largest interlayer distance due to vdW forces. The effects of stacking layers, their number, edge chirality, ribbon width, temperature (T) as well as coupling strength between the layers on the thermal conductivity, are all examined and discussed, using reverse nonequilibrium molecular dynamics. This results in an anisotropic trend of κ in terms of some parameters due to phonon scattering. By analyzing the various phonon properties, including phonon density of states, phonon dispersion relations as well as phonon mean free path, we gain critical insights into the mechanism of heat conduction in the systems. System size results reveal that thermal conductivities follow an increasing behavior with length and a decreasing trend with width as well as temperature, which is attributed to the phonon–phonon scattering rate. Furthermore, the thermal conductivities drift from the normal 1/T law and show an anomalous decreasing behavior above room temperature. Overall, these results offer a deep understating towards the thermal conductivity of n-SiCNRs and could promote their potential applications in thermoelectric and nanoelectronic devices.