Effect of vacancies on the heat conduction of silicon nanowires. A Molecular Dynamics Simulation Approach

Abstract

Many experiment and theoretical results suggest a strong reduction of the thermal conductivity in silicon nanowires with respect to the bulk form. Recent experimental evidences also reported that the thermal conductivity decreases when the silicon nanowire structure is altered by the extraction of some atoms, although, few researches have focused on this topic. The aim of this report is to simulate by Molecular Dynamics the reduction of the thermal conductivity in silicon nanowires with different percentages of vacancies. The simulation method used is the Approach to Equilibrium Molecular Dynamics applying a Tersoff interaction potential. We observe that computational simulations indicates a significant variation of the heat transport due to the defect points