Journal
NPJ COMPUTATIONAL MATERIALS
Volume 6, Issue 1, Pages -Publisher
NATURE RESEARCH
DOI: 10.1038/s41524-020-00451-y
Keywords
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Funding
- National Research, Development and Innovation Office in Hungary for Quantum Technology Program [2017-1.2.1-NKP-2017-00001]
- National Excellence Program [KKP129866]
- Ministry of Innovation and Technology
- National Research, Development and Innovation Office within the Quantum Information National Laboratory of Hungary
- European Commission for the EU H2020 Asteriqs project [820394]
- MTA Premium Postdoctoral Research Program
- Knut and Alice Wallenberg Foundation through WBSQD2 project [2018.0071]
- Janos Bolyai Research Scholarship of the Hungarian Academy of Sciences
- New National Excellence Program for Ministry Innovation and Technology from the source of the National Research, Development and Innovation Fund [UNKP-20-5]
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Many quantum emitters have been measured close or near the grain boundaries of the two-dimensional hexagonal boron nitride where various Stone-Wales defects appear. We show by means of first principles density functional theory calculations that the pentagon-heptagon Stone-Wales defect is an ultraviolet emitter and its optical properties closely follow the characteristics of a 4.08-eV quantum emitter, often observed in polycrystalline hexagonal boron nitride. We also show that the square-octagon Stone-Wales line defects are optically active in the ultraviolet region with varying gaps depending on their density in hexagonal boron nitride. Our results may introduce a paradigm shift in the identification of fluorescent centres in this material.
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