Interface stability of beta-Ga2O3 (100) on oxidized Si- and C-terminated 3C-SiC (001) substrates: a first-principles investigation

TL;DR

This study uses first-principles calculations to analyze the stability of beta-Ga2O3 interfaces on oxidized 3C-SiC substrates, providing insights into optimal heteroepitaxial growth for power electronics.

Contribution

It offers a detailed theoretical investigation of the atomic-scale interface configurations and stability between beta-Ga2O3 and oxidized 3C-SiC surfaces, considering realistic surface reconstructions.

Findings

Identified the most thermodynamically stable interface configurations.

Quantified adhesion energies for different stacking sequences.

Provided a framework for optimizing heteroepitaxial growth conditions.

Abstract

We provide a first-principles modeling of the beta-Ga2O3/3C-SiC interface that takes into account the reconstructions occurring at the 3C-SiC (001) surface by oxidation, aiming to mimic the actual deposition process under the best structural and thermodynamic conditions. Using density functional theory calculations, we systematically investigate the interface configurations between beta-Ga2O3 (100) and both Si- and C-terminated 3C-SiC (001) substrates, considering realistic oxidation states that form at the SiC surface prior to epitaxial growth. Our analysis evaluates different stacking sequences and atomic-scale bonding arrangements, computing adhesion energies for various interface geometries to determine their relative thermodynamic stability. This work addresses the critical need for understanding beta-Ga2O3 integration on substrates with superior thermal conductivity, providing a theoretical framework for optimizing heteroepitaxial growth conditions in ultra-wide-bandgap power electronics applications.