Stone-Wales defects in hexagonal boron nitride as ultraviolet emitters

Abstract

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.

arXiv comment5 figures

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Cited by in corpus (7)

• Photoluminescence spectra of point defects in semiconductors: validation of first principles calculations
• Thermodynamics of carbon point defects in hexagonal boron nitride
• Vibrational signatures for the identification of single-photon emitters in hexagonal boron nitride
• Blue quantum emitter in hexagonal boron nitride and carbon chain tetramer: proposition of identification
• First principles theory of the nitrogen interstitial in hBN: a plausible model for the blue emitter
• Bistable carbon-vacancy defects in $h$-BN
• Deterministic generation of single B centers in hBN by one-to-one conversion from UV centers