Oxygen is the most common unintentional impurity found in GaN. We study the interaction between substitutional oxygen (ON) and the gallium vacancy (VGa) to form a point defect complex in GaN. The formation energy of the gallium vacancy is largely reduced in n-type GaN by complexing with oxygen, while thermodynamic and optical transition levels remain within the bandgap. We study the spectroscopy of this complex using a hybrid quantum-mechanical molecular-mechanical embedded-cluster approach. We reveal how a single defect center can be responsible for multiband luminescence, including possible contributions to the ubiquitous yellow luminescence signatures observed in n-type GaN, owing to the coexistence of diffuse (extended) and compact (localized) holes.
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25 June 2018
Research Article|
June 27 2018
Prediction of multiband luminescence due to the gallium vacancy–oxygen defect complex in GaN
Zijuan Xie
;
Zijuan Xie
1
Department of Physics, Harbin Institute of Technology
, Harbin 15000, China
2
Department of Materials, Imperial College London
, London SW7 2AZ, United Kingdom
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Yu Sui;
Yu Sui
1
Department of Physics, Harbin Institute of Technology
, Harbin 15000, China
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John Buckeridge
;
John Buckeridge
3
Kathleen Lonsdale Materials Chemistry, Department of Chemistry, University College London
, London WC1H 0AJ, United Kingdom
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Alexey A. Sokol
;
Alexey A. Sokol
3
Kathleen Lonsdale Materials Chemistry, Department of Chemistry, University College London
, London WC1H 0AJ, United Kingdom
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Thomas W. Keal;
Thomas W. Keal
4
Scientific Computing Department, Daresbury Laboratory, STFC
, Daresbury, Warrington WA4 4AD, United Kingdom
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Aron Walsh
Aron Walsh
2
Department of Materials, Imperial College London
, London SW7 2AZ, United Kingdom
5
Department of Materials Science and Engineering, Yonsei University
, Seoul 03722, South Korea
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Zijuan Xie
1,2
Yu Sui
1
John Buckeridge
3
Alexey A. Sokol
3
Thomas W. Keal
4
Aron Walsh
2,5
1
Department of Physics, Harbin Institute of Technology
, Harbin 15000, China
2
Department of Materials, Imperial College London
, London SW7 2AZ, United Kingdom
3
Kathleen Lonsdale Materials Chemistry, Department of Chemistry, University College London
, London WC1H 0AJ, United Kingdom
4
Scientific Computing Department, Daresbury Laboratory, STFC
, Daresbury, Warrington WA4 4AD, United Kingdom
5
Department of Materials Science and Engineering, Yonsei University
, Seoul 03722, South Korea
Appl. Phys. Lett. 112, 262104 (2018)
Article history
Received:
February 23 2018
Accepted:
June 08 2018
Citation
Zijuan Xie, Yu Sui, John Buckeridge, Alexey A. Sokol, Thomas W. Keal, Aron Walsh; Prediction of multiband luminescence due to the gallium vacancy–oxygen defect complex in GaN. Appl. Phys. Lett. 25 June 2018; 112 (26): 262104. https://doi.org/10.1063/1.5026751
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