First-principles calculations of diamond/copper (silver, titanium carbide) interface properties

The structure, electrical structure, and heat transmission of diamond/copper, diamond/silver, and diamond/titanium carbide surfaces have been investigated using first-principles calculations. The results show that the diamond/titanium carbide interfacial structure is the most stable, with the shortest interfacial distance (1.990 Å), the greatest interfacial adhesion effort (5.578 J/m2), and the best bond strength. The results of the electronic density of states, mulliken population analysis ,charge density difference, and radial distribution function indicate the presence of more charge transfer and stronger bonding in diamond/titanium carbide. According to the results of the phonon density calculation, the interfacial thermal resistance of diamond/titanium carbide is low.