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Ab-initio simulations on growth and interface properties of epitaxial oxides on silicon

Clemens J. Foerst·Christopher R. Ashman·Karlheinz Schwarz·Peter E. Bloechl
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Abstract

The replacement of SiO2 by so-called high-k oxides is one of the major challenges for the semiconductor industry to date. Based on electronic structure calculations and ab-initio molecular dynamics simulations, we are able to provide a consistent picture of the growth process of a class of epitaxial oxides around SrO and SrTiO3. The detailed understanding of the interfacial binding principles has also allowed us to propose a way to engineer the band-offsets between the oxide and the silicon substrate.

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Clemens J. Foerst, Christopher R. Ashman, Karlheinz Schwarz, Peter E. Bloechl. 2005-04-11. Ab-initio simulations on growth and interface properties of epitaxial oxides on silicon. https://doi.org/10.1016/j.mee.2005.04.100

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