Electronic structure of Si(111)-NiSi2(111) A-type and B-type interfaces

The self-consistent electronic properties of the epitaxial Si(111)-NiSi2(111) interfaces are computed for the experimentally observed A- and B-type interface structures. The densities of states projected at the different atomic sites and the two-dimensional band structure provide a detailed analysis of the electronic properties of the silicon-silicide interface. The Schottky-barrier height turns out to be dependent not only on the interface structure, but also on the interface relaxation distance. A critical analysis of existing results is also presented.