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First-principles band alignment engineering in polar and nonpolar orientations for wurtzite AlN, GaN, and BxAl1−xN alloys | Matter42 Literature

Paper

Atlas literature

Research paper

Computational DFTComputed Band StructureComputational Multiscale

First-principles band alignment engineering in polar and nonpolar orientations for wurtzite AlN, GaN, and BxAl1−xN alloys

Cody L. Milne, Arunima K. Singh

arXiv·2025·10.1063/1.4816517·arXiv:2512.01907

Samples

Each sample groups how it was prepared, characterized, and measured. Click a card to expand.

Bulk wurtzite AlN reference system used for band alignment and comparison to alloy and GaN results.

1 characterization9 properties2 figures

Simulated Supercell DftAlNStudied Material

Bulk wurtzite GaN reference system used for band alignment and comparison to AlN and alloy results.

1 characterization6 properties2 figures

Simulated Supercell DftGaNStudied Material

Bulk wurtzite BN reference system used for band alignment comparisons.

1 characterization3 properties2 figures

Simulated Supercell DftBNStudied Material

Bulk low-composition BxAl1−xN model at x = 0.083.

1 characterization4 properties2 figures

Simulated Supercell DftBxAl1−xNSimulated Alloy

Bulk low-composition BxAl1−xN model at x = 0.125.

1 characterization2 properties2 figures

Simulated Supercell DftBxAl1−xNSimulated Alloy

Bulk low-composition BxAl1−xN model at x = 0.167.

1 characterization2 properties2 figures

Simulated Supercell DftBxAl1−xNSimulated Alloy

Bulk BxAl1−xN model at x = 0.333.

1 characterization2 figures

Simulated Supercell DftBxAl1−xNSimulated Alloy

Bulk BxAl1−xN model at x = 0.5.

1 characterization2 figures

Simulated Supercell DftBxAl1−xNSimulated Alloy

Bulk BxAl1−xN model at x = 0.6.

1 characterization2 figures

Simulated Supercell DftBxAl1−xNSimulated Alloy

Bulk BxAl1−xN model at x = 0.667.

1 characterization2 figures

Simulated Supercell DftBxAl1−xNSimulated Alloy

Representative c-plane slab model of BxAl1−xN used for surface-dependent band alignment calculations; passivated on polar surfaces with pseudohydrogen atoms when needed.

No measurements recorded

Simulated Supercell DftBxAl1−xNSimulated Alloy

Representative a-plane slab model of BxAl1−xN used for nonpolar surface band alignment calculations.

No measurements recorded

Simulated Supercell DftBxAl1−xNSimulated Alloy

Why these are connected

Related documents with shared materials, methods, properties, or citations.

Paper

Atlas literature

Research paper

Computational DFTComputed Band StructureComputational Multiscale

First-principles band alignment engineering in polar and nonpolar orientations for wurtzite AlN, GaN, and BxAl1−xN alloys

Cody L. Milne, Arunima K. Singh

arXiv·2025·10.1063/1.4816517·arXiv:2512.01907

Samples

Each sample groups how it was prepared, characterized, and measured. Click a card to expand.

Bulk wurtzite AlN reference system used for band alignment and comparison to alloy and GaN results.

1 characterization9 properties2 figures

Simulated Supercell DftAlNStudied Material

Bulk wurtzite GaN reference system used for band alignment and comparison to AlN and alloy results.

1 characterization6 properties2 figures

Simulated Supercell DftGaNStudied Material

Bulk wurtzite BN reference system used for band alignment comparisons.

1 characterization3 properties2 figures

Simulated Supercell DftBNStudied Material

Bulk low-composition BxAl1−xN model at x = 0.083.

1 characterization4 properties2 figures

Simulated Supercell DftBxAl1−xNSimulated Alloy

Bulk low-composition BxAl1−xN model at x = 0.125.

1 characterization2 properties2 figures

Simulated Supercell DftBxAl1−xNSimulated Alloy

Bulk low-composition BxAl1−xN model at x = 0.167.

1 characterization2 properties2 figures

Simulated Supercell DftBxAl1−xNSimulated Alloy

Bulk BxAl1−xN model at x = 0.333.

1 characterization2 figures

Simulated Supercell DftBxAl1−xNSimulated Alloy

Bulk BxAl1−xN model at x = 0.5.

1 characterization2 figures

Simulated Supercell DftBxAl1−xNSimulated Alloy

Bulk BxAl1−xN model at x = 0.6.

1 characterization2 figures

Simulated Supercell DftBxAl1−xNSimulated Alloy

Bulk BxAl1−xN model at x = 0.667.

1 characterization2 figures

Simulated Supercell DftBxAl1−xNSimulated Alloy

Representative c-plane slab model of BxAl1−xN used for surface-dependent band alignment calculations; passivated on polar surfaces with pseudohydrogen atoms when needed.

No measurements recorded

Simulated Supercell DftBxAl1−xNSimulated Alloy

Representative a-plane slab model of BxAl1−xN used for nonpolar surface band alignment calculations.

No measurements recorded

Simulated Supercell DftBxAl1−xNSimulated Alloy

Why these are connected

Related documents with shared materials, methods, properties, or citations.

Paper

Atlas literature

Research paper

Computational DFTComputed Band StructureComputational Multiscale

First-principles band alignment engineering in polar and nonpolar orientations for wurtzite AlN, GaN, and BxAl1−xN alloys

Cody L. Milne, Arunima K. Singh

arXiv·2025·10.1063/1.4816517·arXiv:2512.01907

Samples

Each sample groups how it was prepared, characterized, and measured. Click a card to expand.

Bulk wurtzite AlN reference system used for band alignment and comparison to alloy and GaN results.

1 characterization9 properties2 figures

Simulated Supercell DftAlNStudied Material

Bulk wurtzite GaN reference system used for band alignment and comparison to AlN and alloy results.

1 characterization6 properties2 figures

Simulated Supercell DftGaNStudied Material

Bulk wurtzite BN reference system used for band alignment comparisons.

1 characterization3 properties2 figures

Simulated Supercell DftBNStudied Material

Bulk low-composition BxAl1−xN model at x = 0.083.

1 characterization4 properties2 figures

Simulated Supercell DftBxAl1−xNSimulated Alloy

Bulk low-composition BxAl1−xN model at x = 0.125.

1 characterization2 properties2 figures

Simulated Supercell DftBxAl1−xNSimulated Alloy

Bulk low-composition BxAl1−xN model at x = 0.167.

1 characterization2 properties2 figures

Simulated Supercell DftBxAl1−xNSimulated Alloy

Bulk BxAl1−xN model at x = 0.333.

1 characterization2 figures

Simulated Supercell DftBxAl1−xNSimulated Alloy

Bulk BxAl1−xN model at x = 0.5.

1 characterization2 figures

Simulated Supercell DftBxAl1−xNSimulated Alloy

Bulk BxAl1−xN model at x = 0.6.

1 characterization2 figures

Simulated Supercell DftBxAl1−xNSimulated Alloy

Bulk BxAl1−xN model at x = 0.667.

1 characterization2 figures

Simulated Supercell DftBxAl1−xNSimulated Alloy

Representative c-plane slab model of BxAl1−xN used for surface-dependent band alignment calculations; passivated on polar surfaces with pseudohydrogen atoms when needed.

No measurements recorded

Simulated Supercell DftBxAl1−xNSimulated Alloy

Representative a-plane slab model of BxAl1−xN used for nonpolar surface band alignment calculations.

No measurements recorded

Simulated Supercell DftBxAl1−xNSimulated Alloy

Why these are connected

Related documents with shared materials, methods, properties, or citations.

Paper

Atlas literature

Research paper

Computational DFTComputed Band StructureComputational Multiscale

First-principles band alignment engineering in polar and nonpolar orientations for wurtzite AlN, GaN, and BxAl1−xN alloys

Cody L. Milne, Arunima K. Singh

arXiv·2025·10.1063/1.4816517·arXiv:2512.01907

Samples

Each sample groups how it was prepared, characterized, and measured. Click a card to expand.

Bulk wurtzite AlN reference system used for band alignment and comparison to alloy and GaN results.

1 characterization9 properties2 figures

Simulated Supercell DftAlNStudied Material

Bulk wurtzite GaN reference system used for band alignment and comparison to AlN and alloy results.

1 characterization6 properties2 figures

Simulated Supercell DftGaNStudied Material

Bulk wurtzite BN reference system used for band alignment comparisons.

1 characterization3 properties2 figures

Simulated Supercell DftBNStudied Material

Bulk low-composition BxAl1−xN model at x = 0.083.

1 characterization4 properties2 figures

Simulated Supercell DftBxAl1−xNSimulated Alloy

Bulk low-composition BxAl1−xN model at x = 0.125.

1 characterization2 properties2 figures

Simulated Supercell DftBxAl1−xNSimulated Alloy

Bulk low-composition BxAl1−xN model at x = 0.167.

1 characterization2 properties2 figures

Simulated Supercell DftBxAl1−xNSimulated Alloy

Bulk BxAl1−xN model at x = 0.333.

1 characterization2 figures

Simulated Supercell DftBxAl1−xNSimulated Alloy

Bulk BxAl1−xN model at x = 0.5.

1 characterization2 figures

Simulated Supercell DftBxAl1−xNSimulated Alloy

Bulk BxAl1−xN model at x = 0.6.

1 characterization2 figures

Simulated Supercell DftBxAl1−xNSimulated Alloy

Bulk BxAl1−xN model at x = 0.667.

1 characterization2 figures

Simulated Supercell DftBxAl1−xNSimulated Alloy

Representative c-plane slab model of BxAl1−xN used for surface-dependent band alignment calculations; passivated on polar surfaces with pseudohydrogen atoms when needed.

No measurements recorded

Simulated Supercell DftBxAl1−xNSimulated Alloy

Representative a-plane slab model of BxAl1−xN used for nonpolar surface band alignment calculations.

No measurements recorded

Simulated Supercell DftBxAl1−xNSimulated Alloy

Why these are connected

Related documents with shared materials, methods, properties, or citations.

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