Abstract
A new method is proposed to modify the Schottky barrier height (SBH) for nickel silicide/Si contact. Chemical and electrical properties for NiSi2/Si interface with titanium, scandium and vanadium incorporation are investigated by first-principles calculations. The metal/semiconductor interface states within the gap region are greatly decreased, which is related to the diminutions of junction leakage when Ti-cap is experimentally used in nickel silicide/Si contact process. It leads to an unpinning metal/semiconductor interface. The SBH obeys the Schottky-Mott theory. Compared to Ti substitution, the SBH for electrons is reduced for scandium and increases for vanadium.
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