Band offset of GaAs/Al<i>x</i>Ga1−<i>x</i>As heterojunctions from atomistic first principles
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Bibliographic record
Abstract
Using an atomistic first principles approach, we investigate the band offset of the GaAs/AlxGa1−xAs heterojunctions for the entire range of the Al doping concentration 0&lt;x≤1. We apply the coherent potential approach to handle the configuration average of Al doping and a recently proposed semi-local exchange potential to accurately determine the band gaps of the materials. The calculated band structures of the GaAs, AlAs crystals and band gaps of the AlxGa1−xAs alloys, are in very good agreement with the experimental results. We predict that valence band offset of the GaAs/AlxGa1−xAs heterojunction scales with the Al concentration x in a linear fashion as VBO(x)≃0.587x, and the conduction band offset scales with x in a nonlinear fashion. Quantitative comparisons to the corresponding experimental data are made.
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Codex and Gemma teacher scores by category
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.001 | 0.000 |
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Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
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