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16 March 2024 Surface reconstructions on bare and hydrogenated gallium oxide surfaces and consequences for growth
Chris G. Van de Walle
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Proceedings Volume PC12887, Oxide-based Materials and Devices XV; PC1288704 (2024) https://doi.org/10.1117/12.3010027
Event: SPIE OPTO, 2024, San Francisco, California, United States
Abstract
Understanding surface reconstructions influenced by hydrogen is essential for controlling growth and materials properties. We use density functional theory to explore the adsorption of hydrogen, gallium, and oxygen adatoms on the Ga2O3 (010) and (110) surface and generate a phase diagram, which shows surface reconstructions as a function of Ga and H chemical potentials. For “bare” surfaces, we find that the ideal unreconstructed surface is low in energy but that reconstructions with Ga and O adatoms can be favorable under more Ga-rich conditions. We question whether such “bare” surfaces can be experimentally observed, since hydrogen is inevitably present during growth, even in ultrahigh-vacuum growth systems. Hydrogen-containing reconstructions are found under H-rich conditions with H being more stable under O-rich conditions. Our comprehensive study of surface reconstructions establishes under which conditions hydrogen will be present on the surface, and how it affects the growth. Work performed in collaboration with M. Wang and S. Mu and supported by AFOSR.
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Chris G. Van de Walle "Surface reconstructions on bare and hydrogenated gallium oxide surfaces and consequences for growth", Proc. SPIE PC12887, Oxide-based Materials and Devices XV, PC1288704 (16 March 2024); https://doi.org/10.1117/12.3010027
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KEYWORDS
Gallium oxide
Hydrogen
Gallium
Adsorption
Chemical vapor deposition
Materials properties
Metalorganic chemical vapor deposition
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