Molecular dynamics simulation of thermal conductivity of silicon nanowires

Abstract

We investigate the thermal conductivity of silicon nanowires based on molecular dynamics (MD) simulations. The simulated thermal conductivities of nanowires with square cross sections are found to be about two orders of magnitude smaller than those of bulk Si crystals in a wide range of temperatures (200–500 K) for both rigid and free boundary conditions. A solution of the Boltzmann transport equation is used to explore the possibility of explaining the MD results based on boundary scattering.