Molecular dynamics study of interfacial thermal transport properties of graphene/GaN heterostructure

The performance of interfacial thermal transport in heterostructure determines the reliability of micro- and nano-scale device. In this study, a molecular dynamics method is used to investigate the interfacial thermal transport properties of graphene/GaN sandwich heterostructure. The effects of temperature, defect, and size on the interface thermal conductance at the heterostructure are analyzed. It is found that the interface thermal conductance increases with temperature rising; at 1100 K, the interface thermal conductance of the 3-layer graphene heterostructure is increased by 61%. This increase is mainly attributed to the enhanced lattice vibrations at higher temperature, which excites more out-of-plane phonons. The presence of minor vacancy defects in GaN leads interface thermal conductance to increase, reaching a maximum value of 0.0357 GW/(m²·K) at a defect rate of 20%. This enhancement is believed to be due to additional thermal transport pathways created by the defects. However, as the defect rate increases further, the interface thermal conductance begins to decrease, which is thought to be due to interfacial coupling strength decreasing. With the number of GaN layers increasing from 8 to 24, the interface thermal conductance decreases, the change is attributed to the decrease of the number of phonons participating in the thermal transport across the interface. Conversely, with the number of graphene layers increasing from 2 to 6, the interface thermal conductance initially increases and then decreases. This behavior is related to initial improvements of phonon matching and coupling strength, followed by the increase in phonon scattering and localization. The results of this study provide a theoretical basis for regulating the interfacial thermal transport in microelectronic devices.