ELECTRONIC-STRUCTURE OF COPPER DIAMOND INTERFACES INCLUDING EFFECTS OF INTERFACIAL HYDROGEN

The linear muffin-tin orbital method is used to study the electronic structure at Cu/diamond (111) interfaces. The geometries examined were: Cu on-top of surface-C (T1), Cu in 4-fold coordinated (T4) positions above second-layer C, and Cu on-top of H-atoms of the H-covered {111) surface. The Schottky barriers, layer-projected densities of states and interface energies were determined. The dangling-bond related interface states are shown to play an important role for the Schottky barrier heights, which are consistent with experimental data assuming that H was present at the interface. Interfacial hydrogen is shown to lower the adhesion dramatically.