Termination effects at metal/ceramic junctions: Schottky barrier heights and interface properties of the β-SiC(001)/Ni systems

First-principles full-potential linearized augmented plane wave calculations for the (formula presented)-SiC[001]/Ni interface are presented, focused on the effects of different terminations on the structural and electronic properties. We find a strong reactivity of the interface, as confirmed by the high adhesion energies that are larger for the C-terminated junction than for the Si-terminated junction, in agreement with that previously found for Ti and Al. The metal-induced gap states are efficiently screened in both terminations, resulting in a decay length of about 1 Å. The calculated dependence of the Schottky barrier height on different terminations is not very strong and we investigate the observed differences between Si- and C-terminated junctions in terms of Born effective charges, electronegativity arguments, interface geometries, and screening effects. The agreement with available experimental data is excellent, thus confirming the strong rectifying behavior of this metal/ceramic contact.