Role of elastic phonon couplings in dictating the thermal transport across atomically sharp SiC/Si interfaces

The interfaces between SiC and the corresponding substrate largely affect the performance of SiC-based electronics. Understanding and designing the interfacial thermal transport across the SiC/substrate interfaces is critical for the thermal management design of these SiC-based power electronics. In this work, we systematically investigate the heat transfer across the 3C-SiC/Si, 4H-SiC/Si, and 6H-SiC/Si interfaces using non-equilibrium molecular dynamics simulations and diffuse mismatch model. We find that the room temperature ITC for 3C-SiC/Si, 4H-SiC/Si, and 6H-SiC/Si interfaces is 932 MW/m²K, 759 MW/m²K, and 697 MW/m²K, respectively, which is among the highest values for all interfaces made up of semiconductors (Yue et al., 2011; Cheng et al., 2020; Wilson et al., 2015; Ziade et al., 2015) [[1], [2], [3], [4]]. The ultrahigh ITC of SiC/Si heterointerfaces at room temperature and high temperatures results from the dictating elastic scatterings at interfaces. We further find the ITC contributed by the elastic scattering decreases with the temperature but remains at a high ratio of 67%-78% even at an ultrahigh temperature of 1000 K. The reason for such a high elastic ITC is the large overlap between the vibrational density of states of Si and SiC at low and middle frequencies (<∼18 THz), which is also demonstrated by the diffuse mismatch model.