Regulate the Thermal Energy Transport at the Graphene/Diamond Heterostructure Interface through Atomic Engineering - A Molecular Dynamics Study
At a Glance
Section titled “At a Glance”| Metadata | Details |
|---|---|
| Publication Date | 2025-10-30 |
| Journal | physica status solidi (b) |
| Authors | Xiao Xiao, Qi Shi |
Abstract
Section titled “Abstract”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.