Thermal rectification in silicon by a graded distribution of defects

Abstract

We discuss about computer experiments based on nonequilibrium molecular dynamics simulations providing evidence that thermal rectification can be obtained in bulk Si by a non-uniform distribution of defects. We consider a graded population of both Ge substitutional defects and nanovoids, distributed along the direction of an applied thermal bias, and predict a rectification factor comparable to what is observed in other low-dimensional Si-based nanostructures. By considering several defect distribution profiles, thermal bias conditions, and sample sizes, the present results suggest that a possible way for tuning the thermal rectification is by defect engineering.