Composition-dependent mechanical and thermal transport properties of carbon/silicon core/shell nanowires

Abstract

Molecular dynamics (MD) simulations are performed to study the composition-dependent elastic modulus and thermal conductivity for carbon/silicon core/shell nanowires (NWs). For each concerned carbon/silicon core/shell NW with a specified diameter, it is found that elastic modulus is reduced with a linear dependence on cross-sectional area ratio. The fact matches well with the results of theoretical model. Analysis based on the cross-sectional stress distribution indicates that the core region of core/shell NW is capable of functioning as a mechanical support. On the other hand, thermal conductivity also relies on the cross-sectional area ratio of amorphous silicon shell. The core/shell interface plays a considerable influence on the thermal transport property. The decreasing rate of thermal conductivity is gradually decreased as the composition of amorphous silicon shell increases. In addition, by calculating the phonon density of state, we demonstrate that the reduction in thermal conductivity of the core/shell NW stems from the increase of the low frequency modes and the depression of high-frequency nonpropagating diffusion modes. These results provide an effective way to modify the properties of core/shell NWs for related application.