Abstract:The contact interface structure of the diamond film/metal directly affects its application in the field of microelectronic devices. Good ohmic contact and strong bonding force are the keys to determining the performance of diamond thin film electronic devices. The interface model of different metal (gold, titanium, copper, aluminum, and tungsten)/hydrogen-terminated diamond (100) substrates was constructed by first-principles method based on density functional theory, and the bonding properties were studied. The results show that all metal/diamond interfaces exhibit a stable interfacial structure, but the bonding energy of gold, copper, and aluminum metals to hydrogen-terminated diamond substrates is lower, the metal layer is less relaxed, the charge has no obvious transfer on the adsorption surface, and the bonding energy is weak. In contrast, tungsten, titanium have better bonding strength and higher bonding energy with hydrogen-terminated diamond surface, and the metal layer exhibits a significant relaxation phenomenon, showing a strong interface bonding force.