1Department of Microelectronics, Xi'an Jiaotong University, Xi'an 710049 2Department of Electrical Engineering, Stanford University, Stanford, California 94305, USA 3Department of Chemical Engineering, Stanford University, Stanford, California 94305, USA
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.