First-principles band alignment engineering in polar and nonpolar orientations for wurtzite AlN, GaN, and B$_x$Al$_{1-x}$N alloys
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| Format: | Preprint |
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2025
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| _version_ | 1866914176268500992 |
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| author | Milne, Cody L Singh, Arunima K |
| author_facet | Milne, Cody L Singh, Arunima K |
| contents | Boron aluminum nitride (B$_x$Al$_{1-x}$N) is a promising material for next-generation electronic and optoelectronic devices due to its ultra-wide bandgap, high thermal stability, and compatibility with other III-nitride semiconductors. Despite its potential, the band alignments of B$_x$Al$_{1-x}$N remain largely unexplored, although this information is essential for device design. In this study, we compute the valence and conduction band alignments of nonpolar ($a$-plane) and polar ($c$-plane) B$_x$Al$_{1-x}$N, and compare them with those of AlN and GaN. Using density functional theory, many-body perturbation theory, $GW_0$ method, and a novel passivation scheme, we find that they have near-zero valence band alignments for low-$x$ B$_x$Al$_{1-x}$N/AlN, while higher compositions ($x > $0.333) exhibit type I or II band alignments. The band alignments also show a notable dependence on surface polarity and the tetrahedral distortion of the B$_x$Al$_{1-x}$N structures. Our computed offsets are in good agreement with available experimental data. Due to their low valence band alignments and higher conduction band alignments, the B$_x$Al$_{1-x}$N/AlN heterostructures could be well suited for high-electron-mobility transistors and ultraviolet light-emitting diodes. The band alignments of B$_x$Al$_{1-x}$N determined in this study provide essential design guidelines for integrating these ultra-wide bandgap alloys into advanced semiconductor technologies. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2512_01907 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | First-principles band alignment engineering in polar and nonpolar orientations for wurtzite AlN, GaN, and B$_x$Al$_{1-x}$N alloys Milne, Cody L Singh, Arunima K Materials Science Boron aluminum nitride (B$_x$Al$_{1-x}$N) is a promising material for next-generation electronic and optoelectronic devices due to its ultra-wide bandgap, high thermal stability, and compatibility with other III-nitride semiconductors. Despite its potential, the band alignments of B$_x$Al$_{1-x}$N remain largely unexplored, although this information is essential for device design. In this study, we compute the valence and conduction band alignments of nonpolar ($a$-plane) and polar ($c$-plane) B$_x$Al$_{1-x}$N, and compare them with those of AlN and GaN. Using density functional theory, many-body perturbation theory, $GW_0$ method, and a novel passivation scheme, we find that they have near-zero valence band alignments for low-$x$ B$_x$Al$_{1-x}$N/AlN, while higher compositions ($x > $0.333) exhibit type I or II band alignments. The band alignments also show a notable dependence on surface polarity and the tetrahedral distortion of the B$_x$Al$_{1-x}$N structures. Our computed offsets are in good agreement with available experimental data. Due to their low valence band alignments and higher conduction band alignments, the B$_x$Al$_{1-x}$N/AlN heterostructures could be well suited for high-electron-mobility transistors and ultraviolet light-emitting diodes. The band alignments of B$_x$Al$_{1-x}$N determined in this study provide essential design guidelines for integrating these ultra-wide bandgap alloys into advanced semiconductor technologies. |
| title | First-principles band alignment engineering in polar and nonpolar orientations for wurtzite AlN, GaN, and B$_x$Al$_{1-x}$N alloys |
| topic | Materials Science |
| url | https://arxiv.org/abs/2512.01907 |