Copyright © 2026 Matter42. All rights reserved.

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

Paper details

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

Materials

AlN

AlN

Studied Material

studied material

GaN

GaN

Studied Material

studied material

w-BN

Why these are connected

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

Paper details

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

Materials

AlN

AlN

Studied Material

studied material

GaN

GaN

Studied Material

studied material

w-BN

Why these are connected

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

Paper details

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

Materials

AlN

AlN

Studied Material

studied material

GaN

GaN

Studied Material

studied material

w-BN

Why these are connected

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

Paper details

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

Materials

AlN

AlN

Studied Material

studied material

GaN

GaN

Studied Material

studied material

w-BN

Why these are connected

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

Properties

Type	Label	Value	Material	Sample	Condition	Source
Band Offset	VBO AlN/GaN	0.44eV	AlN GaN	Bulk wurtzite AlN reference system used for band alignment a Bulk wurtzite GaN reference system used for band alignment a		—
Band Offset	VBO AlN/GaN (computed literature comparison)	0.44eV	AlN GaN	Bulk wurtzite AlN reference system used for band alignment a Bulk wurtzite GaN reference system used for band alignment a		—
Band Offset	VBO AlN/GaN (Expt.)	0.5±0.3eV	AlN GaN	Bulk wurtzite AlN reference system used for band alignment a Bulk wurtzite GaN reference system used for band alignment a		—
Band Offset	VBO BxAl1−xN/AlN	0.04eV	BxAl1−xN AlN	Bulk low-composition BxAl1−xN model at x = 0.083.Bulk wurtzite AlN reference system used for band alignment a		—
Band Offset	VBO BxAl1−xN/AlN	0.19eV	BxAl1−xN AlN	Bulk low-composition BxAl1−xN model at x = 0.125.Bulk wurtzite AlN reference system used for band alignment a		—
Band Offset	VBO BxAl1−xN/AlN	-0.04eV	BxAl1−xN AlN	Bulk low-composition BxAl1−xN model at x = 0.167.Bulk wurtzite AlN reference system used for band alignment a		—
Band Offset	VBO BxAl1−xN/GaN	0.48eV	BxAl1−xN GaN	Bulk low-composition BxAl1−xN model at x = 0.083.Bulk wurtzite GaN reference system used for band alignment a		—
Band Offset	VBO BxAl1−xN/GaN	0.63eV	BxAl1−xN GaN	Bulk low-composition BxAl1−xN model at x = 0.125.Bulk wurtzite GaN reference system used for band alignment a		—
Band Offset	VBO BxAl1−xN/GaN	0.4eV	BxAl1−xN GaN	Bulk low-composition BxAl1−xN model at x = 0.167.Bulk wurtzite GaN reference system used for band alignment a		—
Band Offset	EVBM w-BN relative to AlN	-0.34eV	BN AlN	Bulk wurtzite BN reference system used for band alignment co Bulk wurtzite AlN reference system used for band alignment a		—
Band Offset	EVBM w-BN relative to AlN	-0.7eV	BN AlN	Bulk wurtzite BN reference system used for band alignment co Bulk wurtzite AlN reference system used for band alignment a		—
Band Gap	wurtzite BxAl1−xN bandgap range	6.2-7.4eV	BxAl1−xN	Bulk low-composition BxAl1−xN model at x = 0.083.		—
Dielectric Constant	dielectric constant	16epsilon₀	BxAl1−xN	Bulk low-composition BxAl1−xN model at x = 0.083.		—
Dielectric Constant	dielectric constant	9.7epsilon₀	AlN	Bulk wurtzite AlN reference system used for band alignment a		—
Dielectric Constant	dielectric constant	7.3epsilon₀	BN	Bulk wurtzite BN reference system used for band alignment co		—

Properties

Type	Label	Value	Material	Sample	Condition	Source
Band Offset	VBO AlN/GaN	0.44eV	AlN GaN	Bulk wurtzite AlN reference system used for band alignment a Bulk wurtzite GaN reference system used for band alignment a		—
Band Offset	VBO AlN/GaN (computed literature comparison)	0.44eV	AlN GaN	Bulk wurtzite AlN reference system used for band alignment a Bulk wurtzite GaN reference system used for band alignment a		—
Band Offset	VBO AlN/GaN (Expt.)	0.5±0.3eV	AlN GaN	Bulk wurtzite AlN reference system used for band alignment a Bulk wurtzite GaN reference system used for band alignment a		—
Band Offset	VBO BxAl1−xN/AlN	0.04eV	BxAl1−xN AlN	Bulk low-composition BxAl1−xN model at x = 0.083.Bulk wurtzite AlN reference system used for band alignment a		—
Band Offset	VBO BxAl1−xN/AlN	0.19eV	BxAl1−xN AlN	Bulk low-composition BxAl1−xN model at x = 0.125.Bulk wurtzite AlN reference system used for band alignment a		—
Band Offset	VBO BxAl1−xN/AlN	-0.04eV	BxAl1−xN AlN	Bulk low-composition BxAl1−xN model at x = 0.167.Bulk wurtzite AlN reference system used for band alignment a		—
Band Offset	VBO BxAl1−xN/GaN	0.48eV	BxAl1−xN GaN	Bulk low-composition BxAl1−xN model at x = 0.083.Bulk wurtzite GaN reference system used for band alignment a		—
Band Offset	VBO BxAl1−xN/GaN	0.63eV	BxAl1−xN GaN	Bulk low-composition BxAl1−xN model at x = 0.125.Bulk wurtzite GaN reference system used for band alignment a		—
Band Offset	VBO BxAl1−xN/GaN	0.4eV	BxAl1−xN GaN	Bulk low-composition BxAl1−xN model at x = 0.167.Bulk wurtzite GaN reference system used for band alignment a		—
Band Offset	EVBM w-BN relative to AlN	-0.34eV	BN AlN	Bulk wurtzite BN reference system used for band alignment co Bulk wurtzite AlN reference system used for band alignment a		—
Band Offset	EVBM w-BN relative to AlN	-0.7eV	BN AlN	Bulk wurtzite BN reference system used for band alignment co Bulk wurtzite AlN reference system used for band alignment a		—
Band Gap	wurtzite BxAl1−xN bandgap range	6.2-7.4eV	BxAl1−xN	Bulk low-composition BxAl1−xN model at x = 0.083.		—
Dielectric Constant	dielectric constant	16epsilon₀	BxAl1−xN	Bulk low-composition BxAl1−xN model at x = 0.083.		—
Dielectric Constant	dielectric constant	9.7epsilon₀	AlN	Bulk wurtzite AlN reference system used for band alignment a		—
Dielectric Constant	dielectric constant	7.3epsilon₀	BN	Bulk wurtzite BN reference system used for band alignment co		—

Properties

Type	Label	Value	Material	Sample	Condition	Source
Band Offset	VBO AlN/GaN	0.44eV	AlN GaN	Bulk wurtzite AlN reference system used for band alignment a Bulk wurtzite GaN reference system used for band alignment a		—
Band Offset	VBO AlN/GaN (computed literature comparison)	0.44eV	AlN GaN	Bulk wurtzite AlN reference system used for band alignment a Bulk wurtzite GaN reference system used for band alignment a		—
Band Offset	VBO AlN/GaN (Expt.)	0.5±0.3eV	AlN GaN	Bulk wurtzite AlN reference system used for band alignment a Bulk wurtzite GaN reference system used for band alignment a		—
Band Offset	VBO BxAl1−xN/AlN	0.04eV	BxAl1−xN AlN	Bulk low-composition BxAl1−xN model at x = 0.083.Bulk wurtzite AlN reference system used for band alignment a		—
Band Offset	VBO BxAl1−xN/AlN	0.19eV	BxAl1−xN AlN	Bulk low-composition BxAl1−xN model at x = 0.125.Bulk wurtzite AlN reference system used for band alignment a		—
Band Offset	VBO BxAl1−xN/AlN	-0.04eV	BxAl1−xN AlN	Bulk low-composition BxAl1−xN model at x = 0.167.Bulk wurtzite AlN reference system used for band alignment a		—
Band Offset	VBO BxAl1−xN/GaN	0.48eV	BxAl1−xN GaN	Bulk low-composition BxAl1−xN model at x = 0.083.Bulk wurtzite GaN reference system used for band alignment a		—
Band Offset	VBO BxAl1−xN/GaN	0.63eV	BxAl1−xN GaN	Bulk low-composition BxAl1−xN model at x = 0.125.Bulk wurtzite GaN reference system used for band alignment a		—
Band Offset	VBO BxAl1−xN/GaN	0.4eV	BxAl1−xN GaN	Bulk low-composition BxAl1−xN model at x = 0.167.Bulk wurtzite GaN reference system used for band alignment a		—
Band Offset	EVBM w-BN relative to AlN	-0.34eV	BN AlN	Bulk wurtzite BN reference system used for band alignment co Bulk wurtzite AlN reference system used for band alignment a		—
Band Offset	EVBM w-BN relative to AlN	-0.7eV	BN AlN	Bulk wurtzite BN reference system used for band alignment co Bulk wurtzite AlN reference system used for band alignment a		—
Band Gap	wurtzite BxAl1−xN bandgap range	6.2-7.4eV	BxAl1−xN	Bulk low-composition BxAl1−xN model at x = 0.083.		—
Dielectric Constant	dielectric constant	16epsilon₀	BxAl1−xN	Bulk low-composition BxAl1−xN model at x = 0.083.		—
Dielectric Constant	dielectric constant	9.7epsilon₀	AlN	Bulk wurtzite AlN reference system used for band alignment a		—
Dielectric Constant	dielectric constant	7.3epsilon₀	BN	Bulk wurtzite BN reference system used for band alignment co		—

Properties

Type	Label	Value	Material	Sample	Condition	Source
Band Offset	VBO AlN/GaN	0.44eV	AlN GaN	Bulk wurtzite AlN reference system used for band alignment a Bulk wurtzite GaN reference system used for band alignment a		—
Band Offset	VBO AlN/GaN (computed literature comparison)	0.44eV	AlN GaN	Bulk wurtzite AlN reference system used for band alignment a Bulk wurtzite GaN reference system used for band alignment a		—
Band Offset	VBO AlN/GaN (Expt.)	0.5±0.3eV	AlN GaN	Bulk wurtzite AlN reference system used for band alignment a Bulk wurtzite GaN reference system used for band alignment a		—
Band Offset	VBO BxAl1−xN/AlN	0.04eV	BxAl1−xN AlN	Bulk low-composition BxAl1−xN model at x = 0.083.Bulk wurtzite AlN reference system used for band alignment a		—
Band Offset	VBO BxAl1−xN/AlN	0.19eV	BxAl1−xN AlN	Bulk low-composition BxAl1−xN model at x = 0.125.Bulk wurtzite AlN reference system used for band alignment a		—
Band Offset	VBO BxAl1−xN/AlN	-0.04eV	BxAl1−xN AlN	Bulk low-composition BxAl1−xN model at x = 0.167.Bulk wurtzite AlN reference system used for band alignment a		—
Band Offset	VBO BxAl1−xN/GaN	0.48eV	BxAl1−xN GaN	Bulk low-composition BxAl1−xN model at x = 0.083.Bulk wurtzite GaN reference system used for band alignment a		—
Band Offset	VBO BxAl1−xN/GaN	0.63eV	BxAl1−xN GaN	Bulk low-composition BxAl1−xN model at x = 0.125.Bulk wurtzite GaN reference system used for band alignment a		—
Band Offset	VBO BxAl1−xN/GaN	0.4eV	BxAl1−xN GaN	Bulk low-composition BxAl1−xN model at x = 0.167.Bulk wurtzite GaN reference system used for band alignment a		—
Band Offset	EVBM w-BN relative to AlN	-0.34eV	BN AlN	Bulk wurtzite BN reference system used for band alignment co Bulk wurtzite AlN reference system used for band alignment a		—
Band Offset	EVBM w-BN relative to AlN	-0.7eV	BN AlN	Bulk wurtzite BN reference system used for band alignment co Bulk wurtzite AlN reference system used for band alignment a		—
Band Gap	wurtzite BxAl1−xN bandgap range	6.2-7.4eV	BxAl1−xN	Bulk low-composition BxAl1−xN model at x = 0.083.		—
Dielectric Constant	dielectric constant	16epsilon₀	BxAl1−xN	Bulk low-composition BxAl1−xN model at x = 0.083.		—
Dielectric Constant	dielectric constant	9.7epsilon₀	AlN	Bulk wurtzite AlN reference system used for band alignment a		—
Dielectric Constant	dielectric constant	7.3epsilon₀	BN	Bulk wurtzite BN reference system used for band alignment co		—