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

Paper

Atlas literature

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

Why these are connected

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

Paper

Atlas literature

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

Why these are connected

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

Paper

Atlas literature

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

Why these are connected

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