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The formation of Ni(Pt)silicides on a Si(001) surface is investigated usingan ab initio approach. After deposition of a Ni overlayer alloyed with Pt, thecalculations reveal fast diffusion of Ni atoms into the Si lattice, which leadsinitially to the formation of Ni2Si. At the same time Si atoms are found todiffuse into the metallic overlayer. The transformation of Ni2Si into NiSi islikely to proceed via a vacancy-assisted diffusion mechanism. Silicon atoms arethe main diffusing species in this transformation, migrating from the Sisubstrate through the growing NiSi layer into the Ni2Si. Pt atoms have a lowsolubility in Ni2Si and prefer Si-sites in the NiSi lattice, therebystabilizing the NiSi phase. The diffusivity of Pt is lower than that of Ni.Furthermore, Pt atoms have a tendency to segregate to interfaces, therebyacting as diffusion barriers.

Formation of Nickel-Platinum Silicides on a Silicon Substrate: Structure, Phase Stability, and Diffusion from Ab initio Computations