Thermal Conductivity in Thin Silicon Nanowires with Rough Surfaces by Molecular Dynamics Simulations

Abstract

Rough nanowires (NWs) have attracted considerable attention due to their promising properties for potential applications in electronic and energy conversion devices. The reduction in thermal conductivity in NWs can be caused by several factors including the reduction of the phonon mean free path by boundary scattering and thermal contact resistance at the interface. The purpose of this study is to investigate the roughness effects of NWs on their thermal conductivity using molecular dynamics (MD) simulations. The effect of surface roughness on phonon transport in silicon NWs with wavy surfaces is analyzed by the reverse nonequilibrium MD (reverse NEMD) method, and the phonon backscattering in the NWs is also discussed with the MD results.