The calculated electronic and optical properties of β-$ Ga_{2} $$ O_{3} $ based on the first principles
Introduction The electronic and optical properties of β-Ga2O3 have been investigated by CASTEP using first principles. It is found that β-Ga2O3 has an indirect band gap and the conduction band base is located at the Γ point. The stability of β-Ga2O3 is demonstrated by the calculation of elastic constants, and the ductility of β-Ga2O3 is demonstrated by the ratio of Poisson’s ratio to shear modulus. The optical property analysis shows that β-Ga2O3 has a high absorption capacity in the ultraviolet region, but a low absorption capacity in visible and infrared light. Context The structure, optical, and electronic properties of β-$ Ga_{2} $$ O_{3} $ are calculated and analyzed based on first-principles calculation. The optimized structures of β-$ Ga_{2} $$ O_{3} $ are in good agreement with previously studied. In this paper, the elastic, electronic, and optical properties of β-$ Ga_{2} $$ O_{3} $ are calculated. Methods The CASTEP code was employed to execute these calculations in the present work, where the exchange–correlation interactions were treated in the generalized gradient approximation (GGA) using the Perdew–Burke–Ernzerhof (PBE) functional in the geometry optimizations and electronic and elastic properties..
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E-Artikel |
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| Erscheinungsjahr: |
2024 |
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| Erschienen: |
2024 |
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Zur Gesamtaufnahme - volume:30 |
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| Enthalten in: |
Journal of molecular modeling - 30(2024), 4 vom: Apr. |
| Sprache: |
Englisch |
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| Beteiligte Personen: |
Wang, Yan-Ru [VerfasserIn] |
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| Links: |
Volltext [lizenzpflichtig] |
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© The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature 2024. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law. |
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| doi: |
10.1007/s00894-024-05907-2 |
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| 520 | |a Introduction The electronic and optical properties of β-Ga2O3 have been investigated by CASTEP using first principles. It is found that β-Ga2O3 has an indirect band gap and the conduction band base is located at the Γ point. The stability of β-Ga2O3 is demonstrated by the calculation of elastic constants, and the ductility of β-Ga2O3 is demonstrated by the ratio of Poisson’s ratio to shear modulus. The optical property analysis shows that β-Ga2O3 has a high absorption capacity in the ultraviolet region, but a low absorption capacity in visible and infrared light. Context The structure, optical, and electronic properties of β-$ Ga_{2} $$ O_{3} $ are calculated and analyzed based on first-principles calculation. The optimized structures of β-$ Ga_{2} $$ O_{3} $ are in good agreement with previously studied. In this paper, the elastic, electronic, and optical properties of β-$ Ga_{2} $$ O_{3} $ are calculated. Methods The CASTEP code was employed to execute these calculations in the present work, where the exchange–correlation interactions were treated in the generalized gradient approximation (GGA) using the Perdew–Burke–Ernzerhof (PBE) functional in the geometry optimizations and electronic and elastic properties. | ||
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