Electronic structure and properties of silicon-transition metal interfaces

We present a theoretical investigation of the reaction occurring at the interfaces between silicon and transition metals. Using the same approach successfully applied to the study of bulk suicides, the electronic properties of different models of silicon-nickel and silicon-palladium interfaces have been studied. The models investigated include: (a) epitaxial silicon-silicide interfaces; (b) isolated transition metal interstitials near the silicon surfaces; (c) adamantane geometry structures as metastable diffusion layer compounds. The theoretical results are used as a guide in order to interpret the available experimental photoemission data of these complex interfaces. © 1985.