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The effect of realistic metal electronic structure on the lower limit ofresistivity in [100] oriented n-Si is investigated using full band DensityFunctional Theory and Semi-Empirical Tight Binding (TB) calculations. Usingsimulation unit cells guided by the interface chemistry of epitaxial CoSi2 on[100] oriented Si observed experimentally, it is shown that the 'ideal metal'assumption fails in some situations and consequently underestimates the lowerlimit of contact resistivity in n-Si by at least an order of magnitude at highdoping concentrations. The mismatch in transverse momentum space in the metaland the semiconductor, the so-called 'valley filtering effect', is shown to bedependent on the interface chemistry simulated. The results emphasize the needfor explicit inclusion of the metal atomic and electronic structure in theatomistic modeling of transport across metal-semiconductor contacts

Effect of realistic metal electronic structure on the lower limit of contact resistivity of epitaxial metal-semiconductor contacts