Regulate the Thermal Energy Transport at the Graphene/Diamond Heterostructure Interface through Atomic Engineering: A Molecular Dynamics Study

The effect of atomic engineering (C atom vacancies and N atom doping) on the interfacial thermal conductivity (ITC) of graphene/diamond (Gr/Dia) heterostructures by molecular dynamics numerical simulations. Numerical simulation results indicate that C atom vacancy modification in the Gr layer weakens ITC, whereas N atom doping modification significantly enhances ITC. Phonon analysis indicates that the evolution of the coupling strength of the phonon density of states in the 0–40 THz frequency range is the main driver of ITC changes. In addition, atomic engineering modifications significantly alter the phonon participation rate in the 10–25 THz low‐frequency region of the Gr layer. The research results indicate that atomic engineering can be used to regulate (weaken and strengthen) the interface heat transport of Gr/Dia, a 2D/3D heterostructure. These findings provide theoretical support for thermal control of micronano power devices based on Gr/Dia van der Waals (Gr/Dia vdW) heterostructures.