AlN/diamond interface nanoengineering for reducing thermal boundary resistance by molecular dynamics simulations

Interfacial thermal transport has become a significant bottleneck in thermal management, particularly for the electronic high-power devices represented by III-V semiconductor devices. Diamond has great potential to be integrated with devices to dissipate heat efficiently due to its ultra-high thermal conductivity. In this paper, the Non-equilibrium Molecular Dynamics method, taking into consideration of the parameters such as the type of the interleaved nanopillars, the size and the height of the nanopillars, was used to study the influence of nanopillars on the thermal boundary resistance (TBR) at AlN/diamond interfaces. The TBR of the optimal AlN/diamond interface of nanopillar structures could be reduced by 28% compared to the planar interface. The vibrational density of states (VDOS) analysis of both AlN and diamond on each side of the interface can reveal that the enhancement of AlN intermediate frequency phonons and the shift of diamond VDOS towards the lower fre-quency can contribute to the optimization of the interfacial thermal transport. Hence, this work can provide a deeper understanding of the impact of nanostructures on the interfacial thermal transport and can also be a guideline for efficient thermal management through the introduction of nanostructures at the heterogeneous interfaces.