Prediction of multiband luminescence due to the gallium vacancy-oxygen defect complex in GaN

Zijuan Xie; Yu Sui; John Buckeridge; Alexey A. Sokol; Thomas W. Keal; Aron Walsh

doi:10.1063/1.5026751

Prediction of multiband luminescence due to the gallium vacancy-oxygen defect complex in GaN

Zijuan Xie, Yu Sui, John Buckeridge, Alexey A. Sokol, Thomas W. Keal, Aron Walsh

Department of Physics

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Abstract

Oxygen is the most common unintentional impurity found in GaN. We study the interaction between substitutional oxygen (O_N) and the gallium vacancy (V_Ga) 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.

Original language	English
Article number	262104
Journal	Applied Physics Letters
Volume	112
Issue number	26
DOIs	https://doi.org/10.1063/1.5026751
State	Published - 25 Jun 2018

Bibliographical note

Funding Information:
Z.X. thanks the China Scholarship Council (CSC) for support, as well as the Leverhulme Trust. We are grateful to Alex Ganose and Stephen Shevlin for technical help and Audrius Alkauskas and Su-Huai Wei for useful discussions. The EPSRC is acknowledged for funding (Nos. EP/ K038419, EP/I03014X, and EP/K016288). A.W. was supported by the Royal Society. Computational resources were provided through the Materials Chemistry Consortium on EPSRC Grant No. EP/L000202. We also acknowledge PRACE for awarding us access to the ARCHER supercomputer, UK.

Funding Information:
Z.X. thanks the China Scholarship Council (CSC) for support, as well as the Leverhulme Trust. We are grateful to Alex Ganose and Stephen Shevlin for technical help and Audrius Alkauskas and Su-Huai Wei for useful discussions. The EPSRC is acknowledged for funding (Nos. EP/K038419, EP/I03014X, and EP/K016288). A.W. was supported by the Royal Society. Computational resources were provided through the Materials Chemistry Consortium on EPSRC Grant No. EP/L000202. We also acknowledge PRACE for awarding us access to the ARCHER supercomputer, UK.

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© 2018 Author(s).

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title = "Prediction of multiband luminescence due to the gallium vacancy-oxygen defect complex in GaN",

abstract = "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.",

author = "Zijuan Xie and Yu Sui and John Buckeridge and Sokol, {Alexey A.} and Keal, {Thomas W.} and Aron Walsh",

note = "Funding Information: Z.X. thanks the China Scholarship Council (CSC) for support, as well as the Leverhulme Trust. We are grateful to Alex Ganose and Stephen Shevlin for technical help and Audrius Alkauskas and Su-Huai Wei for useful discussions. The EPSRC is acknowledged for funding (Nos. EP/ K038419, EP/I03014X, and EP/K016288). A.W. was supported by the Royal Society. Computational resources were provided through the Materials Chemistry Consortium on EPSRC Grant No. EP/L000202. We also acknowledge PRACE for awarding us access to the ARCHER supercomputer, UK. Funding Information: Z.X. thanks the China Scholarship Council (CSC) for support, as well as the Leverhulme Trust. We are grateful to Alex Ganose and Stephen Shevlin for technical help and Audrius Alkauskas and Su-Huai Wei for useful discussions. The EPSRC is acknowledged for funding (Nos. EP/K038419, EP/I03014X, and EP/K016288). A.W. was supported by the Royal Society. Computational resources were provided through the Materials Chemistry Consortium on EPSRC Grant No. EP/L000202. We also acknowledge PRACE for awarding us access to the ARCHER supercomputer, UK. Publisher Copyright: {\textcopyright} 2018 Author(s).",

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AU - Keal, Thomas W.

AU - Walsh, Aron

N1 - Funding Information: Z.X. thanks the China Scholarship Council (CSC) for support, as well as the Leverhulme Trust. We are grateful to Alex Ganose and Stephen Shevlin for technical help and Audrius Alkauskas and Su-Huai Wei for useful discussions. The EPSRC is acknowledged for funding (Nos. EP/ K038419, EP/I03014X, and EP/K016288). A.W. was supported by the Royal Society. Computational resources were provided through the Materials Chemistry Consortium on EPSRC Grant No. EP/L000202. We also acknowledge PRACE for awarding us access to the ARCHER supercomputer, UK. Funding Information: Z.X. thanks the China Scholarship Council (CSC) for support, as well as the Leverhulme Trust. We are grateful to Alex Ganose and Stephen Shevlin for technical help and Audrius Alkauskas and Su-Huai Wei for useful discussions. The EPSRC is acknowledged for funding (Nos. EP/K038419, EP/I03014X, and EP/K016288). A.W. was supported by the Royal Society. Computational resources were provided through the Materials Chemistry Consortium on EPSRC Grant No. EP/L000202. We also acknowledge PRACE for awarding us access to the ARCHER supercomputer, UK. Publisher Copyright: © 2018 Author(s).

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N2 - 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.

AB - 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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Prediction of multiband luminescence due to the gallium vacancy-oxygen defect complex in GaN

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