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Electronic structure and defect properties of Bi-doped GaN: origins of photoluminescence and optical absorption | Matter42 Literature

Paper details

Research paper

Computational DFTBand StructureDefect Calculation

Electronic structure and defect properties of Bi-doped GaN: origins of photoluminescence and optical absorption

Yujie Liu, Ishtiaque Ahmed Navid, Zetian Mi, Emmanouil Kioupakis

arXiv preprint·2025·10.60893/figshare.apl.c.8459181·arXiv:2507.01346

Samples

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

Pristine GaN 96-atom orthorhombic supercell used as the reference DFT system.

5 properties

Simulated Supercell DftGaNStudied Material

Bi substitution on the Ga site in GaN (BiGa) in the 96-atom orthorhombic DFT supercell; neutral charge state.

3 properties

Simulated Supercell DftGaN:BiStudied Material

Bi substitution on the N site in GaN (BiN) in the 96-atom orthorhombic DFT supercell; neutral charge state.

3 properties

Simulated Supercell DftGaN:BiStudied Material

Charge-compensated defect complex (BiN + VGa) in the 96-atom orthorhombic DFT supercell; charge state 3−.

3 properties

Simulated Supercell DftGaN:BiStudied Material

Charge-compensated defect complex (BiN + VGa) in the 96-atom orthorhombic DFT supercell; charge state 3+.

1 property

Simulated Supercell DftGaN:BiStudied Material

Bi substitution on the N site in GaN (BiN) in the 96-atom orthorhombic DFT supercell; charge state 6+.

1 property

Simulated Supercell DftGaN:BiStudied Material

Bi substitution on the Ga site in GaN (BiGa) in the 96-atom orthorhombic DFT supercell; charge state 2+.

1 property

Simulated Supercell DftGaN:BiStudied Material

Materials

GaN

GaN

Studied Material

Also known as

pristine GaN

studied material

Bi-doped GaN

GaN:Bi

Studied Material

Also known as

Why these are connected

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

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Paper details

Research paper

Computational DFTBand StructureDefect Calculation

Electronic structure and defect properties of Bi-doped GaN: origins of photoluminescence and optical absorption

Yujie Liu, Ishtiaque Ahmed Navid, Zetian Mi, Emmanouil Kioupakis

arXiv preprint·2025·10.60893/figshare.apl.c.8459181·arXiv:2507.01346

Samples

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

Pristine GaN 96-atom orthorhombic supercell used as the reference DFT system.

5 properties

Simulated Supercell DftGaNStudied Material

Bi substitution on the Ga site in GaN (BiGa) in the 96-atom orthorhombic DFT supercell; neutral charge state.

3 properties

Simulated Supercell DftGaN:BiStudied Material

Bi substitution on the N site in GaN (BiN) in the 96-atom orthorhombic DFT supercell; neutral charge state.

3 properties

Simulated Supercell DftGaN:BiStudied Material

Charge-compensated defect complex (BiN + VGa) in the 96-atom orthorhombic DFT supercell; charge state 3−.

3 properties

Simulated Supercell DftGaN:BiStudied Material

Charge-compensated defect complex (BiN + VGa) in the 96-atom orthorhombic DFT supercell; charge state 3+.

1 property

Simulated Supercell DftGaN:BiStudied Material

Bi substitution on the N site in GaN (BiN) in the 96-atom orthorhombic DFT supercell; charge state 6+.

1 property

Simulated Supercell DftGaN:BiStudied Material

Bi substitution on the Ga site in GaN (BiGa) in the 96-atom orthorhombic DFT supercell; charge state 2+.

1 property

Simulated Supercell DftGaN:BiStudied Material

Materials

GaN

GaN

Studied Material

Also known as

pristine GaN

studied material

Bi-doped GaN

GaN:Bi

Studied Material

Also known as

Why these are connected

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

Paper details

Research paper

Computational DFTBand StructureDefect Calculation

Electronic structure and defect properties of Bi-doped GaN: origins of photoluminescence and optical absorption

Yujie Liu, Ishtiaque Ahmed Navid, Zetian Mi, Emmanouil Kioupakis

arXiv preprint·2025·10.60893/figshare.apl.c.8459181·arXiv:2507.01346

Samples

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

Pristine GaN 96-atom orthorhombic supercell used as the reference DFT system.

5 properties

Simulated Supercell DftGaNStudied Material

Bi substitution on the Ga site in GaN (BiGa) in the 96-atom orthorhombic DFT supercell; neutral charge state.

3 properties

Simulated Supercell DftGaN:BiStudied Material

Bi substitution on the N site in GaN (BiN) in the 96-atom orthorhombic DFT supercell; neutral charge state.

3 properties

Simulated Supercell DftGaN:BiStudied Material

Charge-compensated defect complex (BiN + VGa) in the 96-atom orthorhombic DFT supercell; charge state 3−.

3 properties

Simulated Supercell DftGaN:BiStudied Material

Charge-compensated defect complex (BiN + VGa) in the 96-atom orthorhombic DFT supercell; charge state 3+.

1 property

Simulated Supercell DftGaN:BiStudied Material

Bi substitution on the N site in GaN (BiN) in the 96-atom orthorhombic DFT supercell; charge state 6+.

1 property

Simulated Supercell DftGaN:BiStudied Material

Bi substitution on the Ga site in GaN (BiGa) in the 96-atom orthorhombic DFT supercell; charge state 2+.

1 property

Simulated Supercell DftGaN:BiStudied Material

Materials

GaN

GaN

Studied Material

Also known as

pristine GaN

studied material

Bi-doped GaN

GaN:Bi

Studied Material

Also known as

Why these are connected

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

Paper details

Research paper

Computational DFTBand StructureDefect Calculation

Electronic structure and defect properties of Bi-doped GaN: origins of photoluminescence and optical absorption

Yujie Liu, Ishtiaque Ahmed Navid, Zetian Mi, Emmanouil Kioupakis

arXiv preprint·2025·10.60893/figshare.apl.c.8459181·arXiv:2507.01346

Samples

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

Pristine GaN 96-atom orthorhombic supercell used as the reference DFT system.

5 properties

Simulated Supercell DftGaNStudied Material

Bi substitution on the Ga site in GaN (BiGa) in the 96-atom orthorhombic DFT supercell; neutral charge state.

3 properties

Simulated Supercell DftGaN:BiStudied Material

Bi substitution on the N site in GaN (BiN) in the 96-atom orthorhombic DFT supercell; neutral charge state.

3 properties

Simulated Supercell DftGaN:BiStudied Material

Charge-compensated defect complex (BiN + VGa) in the 96-atom orthorhombic DFT supercell; charge state 3−.

3 properties

Simulated Supercell DftGaN:BiStudied Material

Charge-compensated defect complex (BiN + VGa) in the 96-atom orthorhombic DFT supercell; charge state 3+.

1 property

Simulated Supercell DftGaN:BiStudied Material

Bi substitution on the N site in GaN (BiN) in the 96-atom orthorhombic DFT supercell; charge state 6+.

1 property

Simulated Supercell DftGaN:BiStudied Material

Bi substitution on the Ga site in GaN (BiGa) in the 96-atom orthorhombic DFT supercell; charge state 2+.

1 property

Simulated Supercell DftGaN:BiStudied Material

Materials

GaN

GaN

Studied Material

Also known as

pristine GaN

studied material

Bi-doped GaN

GaN:Bi

Studied Material

Also known as

Why these are connected

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

Properties

Type	Label	Value	Material	Sample	Condition	Source
Lattice Constant	a	3.21angstrom	GaN	Pristine GaN 96-atom orthorhombic supercell used as the refe		—
Lattice Constant	c	5.2angstrom	GaN	Pristine GaN 96-atom orthorhombic supercell used as the refe		—
Band Gap	pristine GaN	3.44eV	GaN	Pristine GaN 96-atom orthorhombic supercell used as the refe		—
Formation Enthalpy	GaN	-2.578eV	GaN	Pristine GaN 96-atom orthorhombic supercell used as the refe		—
Formation Enthalpy	GaBi	-0.902eV	GaN:Bi	Pristine GaN 96-atom orthorhombic supercell used as the refe		—
Band Gap	(BiN + VGa)3-	1.11eV	GaN:Bi	Charge-compensated defect complex (BiN + VGa) in the 96-atom		—
Band Gap	(BiN + VGa)3+	3.17eV	GaN:Bi	Charge-compensated defect complex (BiN + VGa) in the 96-atom		—
Band Gap	BiN₆+	2.55eV	GaN:Bi	Bi substitution on the N site in GaN (BiN) in the 96-atom or		—
Band Gap	BiGa₂+	2.53eV	GaN:Bi	Bi substitution on the Ga site in GaN (BiGa) in the 96-atom		—
Band Gap	BiN₀	2.01eV	GaN:Bi	Bi substitution on the N site in GaN (BiN) in the 96-atom or		—
Band Gap	BiGa₀	1.88eV	GaN:Bi	Bi substitution on the Ga site in GaN (BiGa) in the 96-atom		—
Defect Transition Level	BiGa (+2/+1)	1.49eV	GaN:Bi	Bi substitution on the Ga site in GaN (BiGa) in the 96-atom		—
Defect Transition Level	BiGa (+1/0)	2.3eV	GaN:Bi	Bi substitution on the Ga site in GaN (BiGa) in the 96-atom		—
Defect Transition Level	BiN (+6/+1)	1.43eV	GaN:Bi	Bi substitution on the N site in GaN (BiN) in the 96-atom or		—
Defect Transition Level	BiN (+1/0)	1.47eV	GaN:Bi	Bi substitution on the N site in GaN (BiN) in the 96-atom or		—
Defect Transition Level	BiN + VGa (0/-3)	0.31eV	GaN:Bi	Charge-compensated defect complex (BiN + VGa) in the 96-atom		—
Defect Transition Level	BiN + VGa (+3/0)	1.62eV	GaN:Bi	Charge-compensated defect complex (BiN + VGa) in the 96-atom		—
Xrd Lattice Constant A	lattice constant a	3.21Å	—	—	—	—
Xrd Lattice Constant C	lattice constant c	5.2Å	—	—	—	—

Properties

Type	Label	Value	Material	Sample	Condition	Source
Lattice Constant	a	3.21angstrom	GaN	Pristine GaN 96-atom orthorhombic supercell used as the refe		—
Lattice Constant	c	5.2angstrom	GaN	Pristine GaN 96-atom orthorhombic supercell used as the refe		—
Band Gap	pristine GaN	3.44eV	GaN	Pristine GaN 96-atom orthorhombic supercell used as the refe		—
Formation Enthalpy	GaN	-2.578eV	GaN	Pristine GaN 96-atom orthorhombic supercell used as the refe		—
Formation Enthalpy	GaBi	-0.902eV	GaN:Bi	Pristine GaN 96-atom orthorhombic supercell used as the refe		—
Band Gap	(BiN + VGa)3-	1.11eV	GaN:Bi	Charge-compensated defect complex (BiN + VGa) in the 96-atom		—
Band Gap	(BiN + VGa)3+	3.17eV	GaN:Bi	Charge-compensated defect complex (BiN + VGa) in the 96-atom		—
Band Gap	BiN₆+	2.55eV	GaN:Bi	Bi substitution on the N site in GaN (BiN) in the 96-atom or		—
Band Gap	BiGa₂+	2.53eV	GaN:Bi	Bi substitution on the Ga site in GaN (BiGa) in the 96-atom		—
Band Gap	BiN₀	2.01eV	GaN:Bi	Bi substitution on the N site in GaN (BiN) in the 96-atom or		—
Band Gap	BiGa₀	1.88eV	GaN:Bi	Bi substitution on the Ga site in GaN (BiGa) in the 96-atom		—
Defect Transition Level	BiGa (+2/+1)	1.49eV	GaN:Bi	Bi substitution on the Ga site in GaN (BiGa) in the 96-atom		—
Defect Transition Level	BiGa (+1/0)	2.3eV	GaN:Bi	Bi substitution on the Ga site in GaN (BiGa) in the 96-atom		—
Defect Transition Level	BiN (+6/+1)	1.43eV	GaN:Bi	Bi substitution on the N site in GaN (BiN) in the 96-atom or		—
Defect Transition Level	BiN (+1/0)	1.47eV	GaN:Bi	Bi substitution on the N site in GaN (BiN) in the 96-atom or		—
Defect Transition Level	BiN + VGa (0/-3)	0.31eV	GaN:Bi	Charge-compensated defect complex (BiN + VGa) in the 96-atom		—
Defect Transition Level	BiN + VGa (+3/0)	1.62eV	GaN:Bi	Charge-compensated defect complex (BiN + VGa) in the 96-atom		—
Xrd Lattice Constant A	lattice constant a	3.21Å	—	—	—	—
Xrd Lattice Constant C	lattice constant c	5.2Å	—	—	—	—

Properties

Type	Label	Value	Material	Sample	Condition	Source
Lattice Constant	a	3.21angstrom	GaN	Pristine GaN 96-atom orthorhombic supercell used as the refe		—
Lattice Constant	c	5.2angstrom	GaN	Pristine GaN 96-atom orthorhombic supercell used as the refe		—
Band Gap	pristine GaN	3.44eV	GaN	Pristine GaN 96-atom orthorhombic supercell used as the refe		—
Formation Enthalpy	GaN	-2.578eV	GaN	Pristine GaN 96-atom orthorhombic supercell used as the refe		—
Formation Enthalpy	GaBi	-0.902eV	GaN:Bi	Pristine GaN 96-atom orthorhombic supercell used as the refe		—
Band Gap	(BiN + VGa)3-	1.11eV	GaN:Bi	Charge-compensated defect complex (BiN + VGa) in the 96-atom		—
Band Gap	(BiN + VGa)3+	3.17eV	GaN:Bi	Charge-compensated defect complex (BiN + VGa) in the 96-atom		—
Band Gap	BiN₆+	2.55eV	GaN:Bi	Bi substitution on the N site in GaN (BiN) in the 96-atom or		—
Band Gap	BiGa₂+	2.53eV	GaN:Bi	Bi substitution on the Ga site in GaN (BiGa) in the 96-atom		—
Band Gap	BiN₀	2.01eV	GaN:Bi	Bi substitution on the N site in GaN (BiN) in the 96-atom or		—
Band Gap	BiGa₀	1.88eV	GaN:Bi	Bi substitution on the Ga site in GaN (BiGa) in the 96-atom		—
Defect Transition Level	BiGa (+2/+1)	1.49eV	GaN:Bi	Bi substitution on the Ga site in GaN (BiGa) in the 96-atom		—
Defect Transition Level	BiGa (+1/0)	2.3eV	GaN:Bi	Bi substitution on the Ga site in GaN (BiGa) in the 96-atom		—
Defect Transition Level	BiN (+6/+1)	1.43eV	GaN:Bi	Bi substitution on the N site in GaN (BiN) in the 96-atom or		—
Defect Transition Level	BiN (+1/0)	1.47eV	GaN:Bi	Bi substitution on the N site in GaN (BiN) in the 96-atom or		—
Defect Transition Level	BiN + VGa (0/-3)	0.31eV	GaN:Bi	Charge-compensated defect complex (BiN + VGa) in the 96-atom		—
Defect Transition Level	BiN + VGa (+3/0)	1.62eV	GaN:Bi	Charge-compensated defect complex (BiN + VGa) in the 96-atom		—
Xrd Lattice Constant A	lattice constant a	3.21Å	—	—	—	—
Xrd Lattice Constant C	lattice constant c	5.2Å	—	—	—	—

Properties

Type	Label	Value	Material	Sample	Condition	Source
Lattice Constant	a	3.21angstrom	GaN	Pristine GaN 96-atom orthorhombic supercell used as the refe		—
Lattice Constant	c	5.2angstrom	GaN	Pristine GaN 96-atom orthorhombic supercell used as the refe		—
Band Gap	pristine GaN	3.44eV	GaN	Pristine GaN 96-atom orthorhombic supercell used as the refe		—
Formation Enthalpy	GaN	-2.578eV	GaN	Pristine GaN 96-atom orthorhombic supercell used as the refe		—
Formation Enthalpy	GaBi	-0.902eV	GaN:Bi	Pristine GaN 96-atom orthorhombic supercell used as the refe		—
Band Gap	(BiN + VGa)3-	1.11eV	GaN:Bi	Charge-compensated defect complex (BiN + VGa) in the 96-atom		—
Band Gap	(BiN + VGa)3+	3.17eV	GaN:Bi	Charge-compensated defect complex (BiN + VGa) in the 96-atom		—
Band Gap	BiN₆+	2.55eV	GaN:Bi	Bi substitution on the N site in GaN (BiN) in the 96-atom or		—
Band Gap	BiGa₂+	2.53eV	GaN:Bi	Bi substitution on the Ga site in GaN (BiGa) in the 96-atom		—
Band Gap	BiN₀	2.01eV	GaN:Bi	Bi substitution on the N site in GaN (BiN) in the 96-atom or		—
Band Gap	BiGa₀	1.88eV	GaN:Bi	Bi substitution on the Ga site in GaN (BiGa) in the 96-atom		—
Defect Transition Level	BiGa (+2/+1)	1.49eV	GaN:Bi	Bi substitution on the Ga site in GaN (BiGa) in the 96-atom		—
Defect Transition Level	BiGa (+1/0)	2.3eV	GaN:Bi	Bi substitution on the Ga site in GaN (BiGa) in the 96-atom		—
Defect Transition Level	BiN (+6/+1)	1.43eV	GaN:Bi	Bi substitution on the N site in GaN (BiN) in the 96-atom or		—
Defect Transition Level	BiN (+1/0)	1.47eV	GaN:Bi	Bi substitution on the N site in GaN (BiN) in the 96-atom or		—
Defect Transition Level	BiN + VGa (0/-3)	0.31eV	GaN:Bi	Charge-compensated defect complex (BiN + VGa) in the 96-atom		—
Defect Transition Level	BiN + VGa (+3/0)	1.62eV	GaN:Bi	Charge-compensated defect complex (BiN + VGa) in the 96-atom		—
Xrd Lattice Constant A	lattice constant a	3.21Å	—	—	—	—
Xrd Lattice Constant C	lattice constant c	5.2Å	—	—	—	—