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The impact of interfacial chemistry on the band offset of GaAs/ $G a_{2} O_{3}$ heterostructures

Sofia Apergi ^1,*, Alfredo Pasquarello ², Charles Cornet ¹, and Laurent Pedesseau ^1,†

¹Université de Rennes, INSA Rennes, CNRS, Institut FOTON – UMR 6082, F-35000 Rennes, France
²Chaire de Simulation à l’Echelle Atomique (CSEA), Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland

^*Contact author: sofia.apergi@insa-rennes.fr
^†Contact author: laurent.pedesseau@insa-rennes.fr

Phys. Rev. Materials 10, L061601 – Published 30 June, 2026

DOI: https://doi.org/10.1103/2416-zvrp

Abstract

$G a_{2} O_{3}$ /GaAs heterojunctions are emerging as promising candidates for next-generation power electronics, photonics, and energy devices, leveraging the high breakdown voltage and thermal stability of $G a_{2} O_{3}$ alongside the mature technology, high hole mobility, and high refractive index of GaAs. The efficiency of these devices depends strongly on the band alignment between the two materials, however both type-I and type-II alignment have been reported in the literature for these heterostructures. To address this ambiguity, we use hybrid density functional theory to systematically investigate the band alignment at GaAs/ $G a_{2} O_{3}$ interfaces, focusing on the role of interface chemistry. By considering Ga-O-, As-, and As-O-rich interfaces both in amorphous and crystalline $G a_{2} O_{3}$ phases, we demonstrate that interface stoichiometry determines the alignment type: Ga-O-rich interfaces exhibit type-II alignment with large valence band offsets (∼3.1 eV), while As-rich and As-O-rich interfaces favor type-I alignment with reduced offsets (∼2.3–2.6 eV). These trends are attributed to interface dipole formation driven by bonding configuration. Our findings provide insight into the relationship between chemistry and band alignment in GaAs/ $G a_{2} O_{3}$ heterostructures, enabling targeted optimization for specific device applications.

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The impact of interfacial chemistry on the band offset of GaAs/ $G a_{2} O_{3}$ heterostructures

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The impact of interfacial chemistry on the band offset of GaAs/ $G a_{2} O_{3}$ heterostructures