ab-initio study on Schottky-Barrier modulation in NiSi2/Si interface

Interface morphology dependent Schottky Barrier Height (SBH) and its modulation by substitutional dopants in NiSi₂/Si interface have been investigated using density functional theory. An accurate band gap of Si was estimated by employing meta-GGA exchange correlation functional. We show that the SBH for electrons (in n-type semiconductor) is significantly lower for (001) than (111) orientation of Si. These results are in qualitative agreement with experimental results on interface morphology dependent SBH. Also, we show that the SBH can be significantly reduced by substitutional dopants near the NiSi₂/Si interfaces. An optimization of the SBH through dopant location, dopant type and orientation of Si is discussed.