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This is a Quantitative Study study.

September 28, 2025

Band Alignment Engineering in β-Ga2O3/4H-SiC Polar Heterojunctions via Orientation Selection: Interfacial Band Edge States and Hole Trapping

Key Points

Type-II band alignment observed with VBOs over 1.8 eV, indicating suitability for specific electronic applications.
Most Si-face models present greater VBOs than C-face counterparts, highlighting unexpected interfacial behaviors.
Unsaturated C-O bonds at the C-face create band edge states, enhancing hole trapping at the heterojunction interface.
Findings establish a theoretical foundation for engineering band structures in β-Ga2O3/4H-SiC heterojunctions.

Abstract

The β-Ga2O3/SiC heterojunction exhibits significant application potential across multiple fields. This work systematically investigates the influence of β-Ga2O3 anisotropy and SiC polarity on interface characteristics by combining different surfaces and terminations of β-Ga2O3 with SiC polar faces. All models exhibit type-II band alignment with valence band offsets (VBOs) larger than 1.8 eV, which is suitable for photodetector applications. Contrary to polarity expectations, most Si-face models generally exhibit VBOs larger than those of their C-face counterparts. The observed anomalies arise from unsaturated C-O bonds within the C-face's interfacial six-membered-ring structure, which introduces band edge states at the interface. Holes from the β-Ga2O3 side will first occupy these states before transferring to SiC, leading to greater band upward shifting at the β-Ga2O3 side and consequently reduced VBOs. By revealing the origin and impact of the underlying mechanisms, this work provides a theoretical basis for band engineering in β-Ga2O3/4H-SiC heterojunctions.

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