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

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

2005-04-11

arxiv.org/abs/cond-mat/0504256v1

Microelectronic Engineering 80, 402 (2005)

Physics

Condensed Matter

Materials Science

6 pages, 6 figures, proceeding for the INFOS2005 conference (http://www.imec.be/infos/)

Scientific paper

10.1016/j.mee.2005.04.100

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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