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Ultraviolet Quantum Emitters in Hexagonal Boron Nitride from Carbon Clusters.

Song Li¹, Anton Pershin¹, Gergő Thiering¹

¹Wigner Research Centre for Physics, P.O. Box 49, H-1525 Budapest, Hungary.

The Journal of Physical Chemistry Letters

|April 1, 2022

Summary

Carbon defects in hexagonal boron nitride (hBN) are key to ultraviolet (UV) quantum emitters. First-principles calculations identify a specific carbon ring defect (6C) matching experimental UV emission signals.

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Published on: October 12, 2019

Area of Science:

Materials Science
Quantum Optics
Solid-State Physics

Background:

Hexagonal boron nitride (hBN) exhibits promising optical properties for ultraviolet (UV) quantum emitters.
Experimental studies suggest carbon impurities are potential sources of UV single-photon emission in hBN.

Purpose of the Study:

To systematically evaluate substitutional carbon defects as UV color centers in hBN using first-principles calculations.
To identify specific carbon defect configurations responsible for UV emission and understand their optical properties.

Main Methods:

First-principles calculations were employed to investigate 17 different substitutional carbon defect configurations in hBN.
Calculated optical properties, including zero-phonon line energies, were compared with experimental data.

Main Results:

The carbon ring defect (6C) configuration shows excellent agreement between calculated and experimental UV emission at 4.1 eV.
Key differences in emission mechanisms were identified when comparing the 6C defect with other relevant defects.
The 6C color center demonstrates significant sensitivity to external perturbations.

Conclusions:

Substitutional carbon defects, particularly the 6C configuration, are strongly implicated as the source of UV quantum emission in hBN.
The findings facilitate the spectroscopic identification of specific carbon substitutional defects.
This research advances the understanding of UV emitters in hBN and their potential applications.