The interface between a polar perovskite oxide and silicon from monoatomic lines

TL;DR

This study investigates the atomic-scale interface between LaAlO3, a polar high-k oxide, and silicon, using density functional theory to understand bonding, stability, and electronic properties relevant for electronic device applications.

Contribution

It provides a detailed atomic-level analysis of the LaAlO3/Si interface, including stability and electronic structure, guiding interface processing for electronic devices.

Findings

Conduction band offset of 1.9 eV matches application requirements.

Stable interface structure identified through DFT calculations.

Insights into bonding and stability of metal-oxide/Si interfaces.

Abstract

We report a study on the interface between polar high-k materials and the Si(001)-(2X1) reconstructed surface with LaAlO3 taken as a prototype material. The construction of the interface is based on the prior growth of metal lines followed by oxidation, whose stability against oxygen coverage is studied. Electronic structure calculations within the Density Functional Theory framework help in building the interface and understanding its bonding structure. Moreover, we computed a conduction band offset of 1.9 eV, in agreement with electronic applications requirement. The results may provide a guidance for interface processing.