Heteroepitaxial growth of high-K gate oxides on silicon: insights from first-principles calculations on Zr on Si(001)

摘要

Metal deposition of Zr an a Si(001) surface has been studied bystate-of-the-art electronic structure calculations. The energy per Zr adatom asa function of the coverage shows, that Zr forms silicide islands even at lowcoverages. Adsorbed Zr is thermodynamically unstable against the formation ofbulk silicide ZrSi2. The observation that the islands consist of structuralelements of the bulk silicide is an indication that silicide grains will formspontaneously.