First-principles theory of the nitrogen interstitial in hBN: a plausible model for the blue emitter

Ganyecz, Ádám; Babar, Rohit; Benedek, Zsolt; Aharonovich, Igor; Barcza, Gergely; Ivády, Viktor

doi:10.1039/d3nr05811e

Nanoscale

2024

DOI: 10.1039/d3nr05811e

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First-principles theory of the nitrogen interstitial in hBN: a plausible model for the blue emitter

Ádám Ganyecz,

Rohit Babar,

Zsolt Benedek

et al.

Abstract: Color centers in hexagonal boron nitride (hBN) have attracted considerable attention due to their remarkable optical properties enabling robust room temperature photonics and quantum optics applications in the visible spectral...

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2024

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Cited by 2 publications

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Blue Quantum Emitter in Hexagonal Boron Nitride and a Carbon Chain Tetramer: a First-Principles Study

Maciaszek,

Razinkovas

2024

ACS Appl. Nano Mater.

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Single-photon emitters in hexagonal boron nitride (h-BN) exhibit compelling optical properties, such as high brightness and photostability, making them promising candidates for applications in emerging nanophotonic and quantum technologies. However, their further progress would greatly benefit from the identification of their chemical nature, which in most cases is still under debate. Among the various emitters observed in h-BN, blue quantum emitters (435 nm), also known as B-centers, are unique not only due to their promising optical properties but also because they can be fabricated at specific locations via electron-beam irradiation. Herein, ab initio calculations are used to demonstrate that the properties of a carbon chain tetramer are in excellent agreement with the characteristics of blue quantum emitters. The calculated zero-phonon line (ZPL) energy (3.13 eV) and radiative lifetime (1.62 ns) of the carbon chain tetramer align well with experimental observations. The relatively weak electron–phonon coupling indicates intense emission at the ZPL, and the Debye–Waller factor of 0.25 is consistent with experimental data. We demonstrate that, despite the absence of an inversion center in the carbon chain tetramer, it exhibits a negligible linear Stark effect, consistent with experimental findings. Additionally, our hypothesis explains the experimental observation that the formation of blue emitters is only possible in samples containing numerous ultraviolet emitters, which are probably identical to carbon dimers.

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Blue Quantum Emitter in Hexagonal Boron Nitride and a Carbon Chain Tetramer: a First-Principles Study

Maciaszek,

Razinkovas

2024

ACS Appl. Nano Mater.

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Low-symmetry vacancy-related spin qubit in hexagonal boron nitride

Babar,

Barcza,

Pershin

et al. 2024

npj Comput Mater

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Point defect qubits in semiconductors have demonstrated their outstanding capabilities for high spatial resolution sensing generating broad multidisciplinary interest. Hexagonal boron nitride (hBN) hosting point defect qubits have recently opened up new horizons for quantum sensing by implementing sensing foils. The sensitivity of point defect sensors in hBN is currently limited by the linewidth of the magnetic resonance signal, which is broadened due to strong hyperfine couplings. Here, we report on a vacancy-related spin qubit with an inherently low symmetry configuration, the VB2 center, giving rise to a reduced magnetic resonance linewidth at zero magnetic fields. The VB2 center is also equipped with a classical memory that can be utilized for storing population information. Using scanning transmission electron microscopy imaging, we confirm the existence of the VB2 configuration in free-standing monolayer hBN.

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First-principles theory of the nitrogen interstitial in hBN: a plausible model for the blue emitter

Abstract: Color centers in hexagonal boron nitride (hBN) have attracted considerable attention due to their remarkable optical properties enabling robust room temperature photonics and quantum optics applications in the visible spectral...

Cited by 2 publications

References 63 publications

Blue Quantum Emitter in Hexagonal Boron Nitride and a Carbon Chain Tetramer: a First-Principles Study

Blue Quantum Emitter in Hexagonal Boron Nitride and a Carbon Chain Tetramer: a First-Principles Study

Low-symmetry vacancy-related spin qubit in hexagonal boron nitride

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