Thermal transport properties in GaAs (110)/GaAs (100) and GaAs/InAs interfaces by Reverse Non-equilibrium Molecular Dynamics

It is well known that the physics of thermal management is quite challenging as electronic device sizes are miniaturized and new materials are developed. This study calculates the thermal interface conductance (TIC), thermal interface resistance (TIR) and thermal grain conductivity across GaAs(110)/GaAs(100) and GaAs/InAs interfaces using the reverse non-equilibrium molecular dynamics (RNEMD) technique. Data obtained showed that, at GaAs(110)/GaAs(100) the TIC increased from 0.912 x 10^-9 (W/K) to 1.433 x 10^-9 (W/K), the TIR decreased from 1.096 x 10^9 (K/W) to 0.697 x 10^9 (K/W) between 300 K and 1000 K, and the thermal grain conductivity increased from 7.47 (W/mK) to 15.52 (W/mK) and 7.48 (W/mK) to 80.71 (W/mK) between 15 Å and 55 Å at 300 K. At GaAs/InAs interface the TIC increased from 7.228 x 10^-10 (W/K) to 14.498 x 10^-10 (W/K) and the TIR decreased from 0.138 x 10^10 (K/W) to 0.068 x 10^10 (K/W) between 300 K and 700 K, respectively. It was observed that, as temperature is increased the TIC and TIR for both materials change significantly. This trend is consistent with previous molecular dynamic studies of interface materials.