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Here, we quantitatively estimate the impact of the inevitable Si surfacepassivation prior to III-V/Si hetero-epitaxy on the surface energy of the Siinitial substrate, and explore its consequences for the description of wettingproperties. Density Functional Theory is used to determine absolute surfaceenergies of P- and Ga-passivated Si surfaces and their dependencies with thechemical potential. Especially, we show that, while a ~90 meV/$\r{A}^2$ surfaceenergy is usually considered for the nude Si surface, surface passivation byGa- or P- atoms leads to a strong stabilization of the surface, with a surfaceenergy in the [50-75 meV/$\r{A}^2$] range. The all-ab initio analysis of thewetting properties indicate that a complete wetting situation would becomepossible only if the initial passivated Si surface could be destabilized by atleast 15 meV/$\r{A}^2$ or if the III-V (001) surface could be stabilized by thesame amount.

Inevitable Si surface passivation prior to III-V/Si epitaxy: A strong impact on wetting properties