Phonon transport at interfaces between different phases of silicon and germanium

Abstract

Current knowledge and understanding of phonon transport at interfaces are wholly based on the phonon gas model (PGM). However, it is difficult to rationalize the usage of the PGM for disordered materials, such as amorphous materials. Thus, there is essentially no intuition regarding interfaces with amorphous materials. Given this gap in understanding, herein we investigated heat conduction at different crystalline and amorphous Si/Ge interfaces using the recently developed interface conductance modal analysis method, which does not rely on the PGM and can therefore treat an interface with a disordered material. The results show that contrary to arguments based on lower mean free paths in amorphous materials, the interface conductances are quite high. The results also show that the interfacial modes of vibration in the frequency region of 12–13 THz are so important that perturbing the natural vibrations with velocity rescaling heat baths (i.e., in non-equilibrium molecular dynamics simulations) affects the conductance even when the heat baths are >60 nm away from the interface. The results suggest that it may be possible to affect interfacial heat transfer by perturbations very far away from the interface, which is an effect that cannot be explained or even rationalized by the traditional paradigm that stems from the Landauer formalism.