A Green function theory of the electronic structure ...

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Title A Green function theory of the electronic structure of metal disilicide surfaces and their interfaces with silicon
Author(s) Kenneth W. Sulston, S. M. Bose
Journal Journal of Physics-Condensed Matter
Date 1991
Volume 3
Issue 39
Start page 7607
End page 7617
Abstract A theoretical study of the electronic structure of the (111) surfaces of CoSi2 and NiSi2 and their interfaces with Si has been carried out with particular attention paid to the existence of localized states. A Green function method has been used within the empirical tight-binding approximation to calculate the bulk, surface and interface densities of states of these samples. The (111) surface electronic structures of bot the Si-terminated disilicides are qualitatively similar, each possessing a pair of localized states. One of these states is associated with the dangling bond at the surface (Si) layer and the other with that at the first subsurface (Co or Ni) layer. Formation of an interface with Si(111) gives rise to two localized resonance states below the Fermi level in both Si/CoSi2 and Si/NiSi2, even though their origins are quite different because of the different atomic geometries at the interfaces.

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