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

The effect of realistic metal electronic structure on the lower limit of resistivity in [100] oriented n-Si is investigated using full band Density Functional Theory and Semi-Empirical Tight Binding calculations. It is shown that the ideal metal assumption may fail in some situations and, consequently, underestimate the lower limit of contact resistivity in n-Si by at least an order of magnitude at high doping concentrations. The mismatch in transverse momentum space in the metal and the semiconductor, the so-called valley filtering effect, is shown to be sensitive to the details of the transverse boundary conditions for the unit cells used. The results emphasize the need for explicit inclusion of the metal atomic and electronic structure in the atomistic modeling of transport across metal-semiconductor contacts. (C) 2014 AIP Publishing LLC.