Study on the Properties of <scp>VC</scp> (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.