Schottky-barrier change by structural disorders at metal/Si interfaces: First-principles study

Schottky-barrier changes by structural disorders are studied using the first-principles calculation and adopting Au/Si interface. It is shown that the structural disorders prefer to locate near the interface, but the penetration depth of the MIGS into Si is about 5 Si layers similar to clean interface even when disorders exist Reflecting such penetration, Schottky barrier for holes shows little change in cases of Si vacancy and Au substitution, while it increases in cases of Si and Au interstitials due to the presence of Si dangling bonds.