Thermal conductivity and Kapitza resistance of diameter modulated SiC nanowires, a molecular dynamics study

Abstract

The thermal conductivity of diameter modulated SiC nanowires is computed with the non-equilibrium Molecular Dynamics (NEMD) method. The two main polytypes 3C (zinc-blend) and 2H (wurtzite) of SiC nanowires are investigated, but also the superlattice SiC nanowires with shape modulation. For the case of the shape modulated nanowires the Kapitza resistance is calculated with both NEMD and Equilibrium MD (EMD) methods. This thermal resistance is related with the restrictions between two different cross sections. Finally, we proceed to the physical explanation of this phenomenon with the help of the partial densities of states of phonons. © Published under licence by IOP Publishing Ltd.