Modeling the reduction of thermal conductivity in core/shell and diameter-modulated silicon nanowires

Abstract

The thermal conductivity of a series of structural, diameter, and core/shell modulated silicon nanowires is computed by molecular dynamics simulations using the nonequilibrium method. The purpose of this study is to appraise the impact of surface roughness, amorphous parts integration, and diameter modulation on the thermal conductivity reduction. The addition of both amorphous regions and nanoconstrictions allows us to reach a thermal conductivity close to that of the amorphous pristine nanowires, while preserving a certain degree of crystallinity. This could result in interesting properties for thermoelectric applications.