Predicting the Thermal Boundary Resistance of Isolated and Closely-spaced Si/si1−xgex Interfaces with Molecular Dynamics Simulations

where ∆T and q are the temperature drop and heat flux across the interface. Predicting the thermal boundary resistance of semiconductor/semiconductor interfaces is important in devices where phonon interface scattering is a significant contributor to the overall thermal resistance (e.g., computer chips with high component density). Such predictions will also lead to improvements in the design of nanocomposite materials (e.g., superlattices) with low thermal conductivity, desirable in thermoelectric energy conversion applications [2]. While experimental methods exist to measure the thermal boundary resistance of isolated metal/semiconductor interfaces, there is no method to measure the thermal boundary resistance of semiconductor/semiconductor interfaces [3]. The two most common theoretical models for predicting the thermal boundary resistance of isolated interfaces (i.e., interfaces separated by a distance greater than the bulk phonon mean free path) are the acoustic mismatch and diffuse mismatch models [1]. Both models are in reasonable agreement with experiment at temperatures