| People | Locations | Statistics |
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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Stella, Lorenzo
Queen's University Belfast
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (7/7 displayed)
- 2024Effective band structure and crack formation analysis in pseudomorphic epitaxial growth of (In x Ga 1–x ) 2 O 3 alloys: a first-principles study
- 2024Effective band structure and crack formation analysis in pseudomorphic epitaxial growth of (InxGa1–x)2O3 alloys: a first-principles study
- 2022Characterization and Performance Enhancement of Cement-Based Thermoelectric Materialscitations
- 2022Thermoelectric properties of cement composite analogues from first principles calculationscitations
- 2020State of the art in composition, fabrication, characterization, and modeling methods of cement-based thermoelectric materials for low-temperature applicationscitations
- 2018A Phenomenological Model of Energy Relaxation in Disordered Insulators Irradiated by Ultrafast Proton Pulses
- 2016Evaluation of La1−xSrxMnO3 (0 ≤ x < 0.4) synthesised via a modified sol–gel method as mediators for magnetic fluid hyperthermiacitations
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article
Effective band structure and crack formation analysis in pseudomorphic epitaxial growth of (InxGa1–x)2O3 alloys: a first-principles study
Abstract
Ga<sub>2</sub>O<sub>3</sub> is a promising material for power electronic applications. Alloying with In<sub>2</sub>O<sub>3</sub> is used for band gap adjustment and reduction of the lattice mismatch. In this study, we calculate the effective band structure of 160-atom (In<sub>x</sub>Ga<sub>1–x</sub>)<sub>2</sub>O<sub>3</sub> supercells generated using special quasi-random structures where indium atoms preferentially substitute octahedral gallium sites in β-Ga<sub>2</sub>O<sub>3</sub>. We find that the disorder has a minimal effect on the lower conduction bands and does not introduce defect states. Employing the Heyd, Scuseria, and Ernzerhof (HSE06) hybrid functional, we accurately model the band gap, which remains indirect for all considered indium fractions, x, linearly decreasing from 4.8 to 4.24 eV in the range of x ∈ [0, 0.31]. Accordingly, the electron effective mass also decreases slightly and linearly. We determined the critical thickness for epitaxial growth of the (In<sub></sub>Ga<sub>1−</sub>)<sub>2</sub>O<sub>3</sub> alloys over β-Ga<sub>2</sub>O<sub>3 </sub>surfaces along the [100], [010], and [001] directions. Our findings offer new insights into site preference, effective band structure, and crack formation within (In<sub></sub>Ga<sub>1−</sub>)<sub>2</sub>O<sub>3</sub> alloys.<br/><br/><br/>