Tuning the thermal conductivity of silicon carbide by twin boundary: a molecular dynamics study

Abstract

Silicon carbide (SiC) is a semiconductor with excellent mechanical and physical properties. We study the thermal transport in SiC by using non-equilibrium molecular dynamics simulations. The work is focused on the effects of twin boundaries and temperature on the thermal conductivity of 3C-SiC. We find that compared to perfect SiC, twinned SiC has a markedly reduced thermal conductivity when the twin boundary spacing is less than 100 nm. The Si–Si twin boundary is more effective to phonon scattering than the C–C twin boundary. We also find that the phonon scattering effect of twin boundary decreases with increasing temperature. Our findings provide insights into the thermal management of SiC-based electronic devices and thermoelectric applications.