@article{b2806ddebf38407693ca71e5dda26c7a,
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).",
year = "2018",
month = jun,
day = "25",
doi = "10.1063/1.5026751",
language = "English",
volume = "112",
journal = "Applied Physics Letters",
issn = "0003-6951",
publisher = "American Institute of Physics",
number = "26",
}