In order to understand the competition among α, β, and κ phases in Ga2O3 deposition on sapphire substrates, particularly the easy appearance of the orthorhombic κ phase in MOCVD experiments, we calculated the volume and the surface energies under misfit strain relative to the experimental orientations of the three phases. This applies to the early stages of growth, indicating that the energetic advantage of the β-(−201) film is no longer present on the sapphire substrate. In optimizing the atomistic structure of the strained surfaces, we also discovered a very effective and intriguing reconstruction of the κ phase for the (001) and (00−1) surfaces, which is the lowest in energy among the low-Miller indexes surfaces of this phase, even at zero strain.

Bertoni, I., Ugolotti, A., Scalise, E., Miglio, L. (2024). Surface and volume energies of α-, β-, and κ-Ga2O3 under epitaxial strain induced by a sapphire substrate. JOURNAL OF MATERIALS CHEMISTRY. C, 12(5), 1820-1832 [10.1039/D3TC04284G].

Surface and volume energies of α-, β-, and κ-Ga2O3 under epitaxial strain induced by a sapphire substrate

Bertoni, Ilaria
Co-primo
;
Ugolotti, Aldo
Co-primo
;
Scalise, Emilio
Penultimo
;
Miglio, Leo
Ultimo
2024

Abstract

In order to understand the competition among α, β, and κ phases in Ga2O3 deposition on sapphire substrates, particularly the easy appearance of the orthorhombic κ phase in MOCVD experiments, we calculated the volume and the surface energies under misfit strain relative to the experimental orientations of the three phases. This applies to the early stages of growth, indicating that the energetic advantage of the β-(−201) film is no longer present on the sapphire substrate. In optimizing the atomistic structure of the strained surfaces, we also discovered a very effective and intriguing reconstruction of the κ phase for the (001) and (00−1) surfaces, which is the lowest in energy among the low-Miller indexes surfaces of this phase, even at zero strain.
Articolo in rivista - Articolo scientifico
Ga2O3; epitaxy; strain; polymorphism
English
29-dic-2023
2024
12
5
1820
1832
open
Bertoni, I., Ugolotti, A., Scalise, E., Miglio, L. (2024). Surface and volume energies of α-, β-, and κ-Ga2O3 under epitaxial strain induced by a sapphire substrate. JOURNAL OF MATERIALS CHEMISTRY. C, 12(5), 1820-1832 [10.1039/D3TC04284G].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10281/455758
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