ELECTRONIC-STRUCTURE AND BAND LINEUPS AT THE DIAMOND BORON-NITRIDE AND DIAMOND/NICKEL INTERFACES

Using both Gaussian local-orbital and linearized augmented plane wave basis sets, we have carried out self-consistent local-density-functional calculations of the electronic structure and bonding characteristics of an ideal unrelaxed diamond/BN (110) interface, and of a series of ideal diamond/Ni (100) and (111) interfaces. Our results include predictions of the band line-ups across the interfaces (the valence and conduction band discontinuities) in the former case, and the Schottky barrier height in the latter case. The diamond/BN system is predicted to be a type-II system, while the calculated diamond/Ni Schottky barrier heights depend strongly on the coordination of Ni atoms at the interface. © 1990.