Study on the Properties of VC (111) and Diamond(111) Interfaces Based on First‐Principles Calculations

This research utilizes first‐principles calculations based on density functional theory (DFT) to conduct an in‐depth investigation into the atomic structure and reaction mechanisms at the VC(111)/Diamond(111) interface by constructing a model of the VC(111)/Diamond(111) interface. By conducting thorough analyses of interfacial atomic configurations, adhesion energy, interfacial energy, differential charge density, density of states (DOS), and Mulliken population, it is shown that the C‐terminated VC(111)/Diamond(111) interface displays stronger interfacial interactions, greater stability, and superior electronic properties compared to the V‐terminated interface. Furthermore, the formation of chemical bonds at the interface facilitates a transition from a mechanical interface to a chemically bonded one, thereby contributing to the improvement of thermal conductivity across the composite interface.