Predicting the Thermal Boundary Resistance of Isolated and Closely-Spaced Si/Si1−XGeX Interfaces With Molecular Dynamics Simulations

Phonon scattering at an interface between two materials results in a thermal boundary resistance R, given by [1] R=ΔTq,(1) where ΔT 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].