Thermal Conductivity of SiC Calculated by Molecular Dynamics

Abstract

We calculated the thermal conductivity of SiC by molecular dynamics simulation and investigated the effects of impurities on the thermal conductivity of SiC. We used Tersoff potential to express the structure of a SiC crystal. Thermal conductivity was obtained using Green–Kubo's equation. The results show that the thermal conductivities of perfect 2H-, 3C-, 4H-, and 6H-SiC polytypes were in the range of 260 to 420 W/(m·K) and that the thermal conductivity of 3C-SiC was the largest among the polytypes. The thermal conductivities of 4H-SiC decreased with an increase in impurity concentration above 1.0×1017 to 1.0×1018 1/cm3.