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

TL;DR

This paper uses ab-initio simulations to study the growth and interface properties of epitaxial oxides on silicon, aiming to improve high-k dielectric integration in semiconductors.

Contribution

It provides a detailed understanding of the growth process and interfacial binding principles of epitaxial oxides on silicon, and proposes methods to engineer band-offsets.

Findings

Insights into the growth mechanisms of SrO and SrTiO3 epitaxial oxides.

Understanding of interfacial binding principles between oxides and silicon.

Proposed strategies for band-offset engineering.

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.