Ultraviolet Quantum Emitters in Hexagonal Boron Nitride from Carbon Clusters

Song, Li; Pershin, Anton; Thiering, Gergő; Udvarhelyi, Péter; Gali, Ádám

doi:10.1021/acs.jpclett.2c00665

Cited by 22 publications

(18 citation statements)

References 52 publications

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“…Pre-vious study indicated that the recombination from C N as a donor-acceptor pair with V N donor [13] should not be related to 4.1-eV emission line due to the deep donor level of V N whereas the C B might be a possible source with charge transition level (0/+) at 3.71 eV [29]. Later carbon dimer C N C B was also associated to this emission with a calculated ZPL at 4.3 eV [30,31]. For the visible emission, both V N C B and C N V B are considered depending on their charge states and spin multiplicity.…”

Section: Introductionmentioning

confidence: 93%

Bistable carbon-vacancy defects in $h$-BN

Li¹,

Gali²

2022

Preprint

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Single photon emitters in hexagonal boron nitride have been extensively studied recently. Although unambiguous identification of the emitters is still under intense research, carbon related defects are believed to play a vital role for the emitter producing zero-phonon-lines in the range of 1.6 to 2.2 eV. In this study, we systematically investigate two configurations of carbon-vacancy defects, VNCB and CNVB, by means of density functional theory calculations. We calculated the reaction barrier energies from one defect to the other to determine relative stability. We find the barrier energies are charge dependent and CNVB could easily transform to VNCB in neutral and positive charge states while it is stable when negatively charged. Formation energy calculations show that the VNCB is relatively more stable than CNVB. Our results indicate that the origin of the 1.6-to-2.2-eV emitters should be other carbon-related configurations.

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Section: Introductionmentioning

confidence: 93%

Bistable carbon-vacancy defects in $h$-BN

Li¹,

Gali²

2022

Preprint

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“…17 The microscopic structure of the UV emitter is currently debated in the literature. 18–20 This is also true for the blue emitter, as the identification of the blue emitter's microscopic structure remains elusive, hindering theoretical studies and slowing down the development of related photonic applications. 13…”

Section: Introductionmentioning

confidence: 99%

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

Ganyecz,

Babar,

Benedek

et al. 2024

Nanoscale

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“…In large part, this challenge arises because a significant number of intrinsic and extrinsic defects in hBN are deep level defects, resulting in a large and complex chemical phase space for defect-based QEs in hBN. Although some advances have been made in narrowing down candidate defects, ,,− their exact chemical nature is still debated. The difficulties in identifying the precise defects responsible for quantum emission are compounded by large variations in the defect properties, even if the defects are assumed to be the same species. , The observed variations in different properties, such as the brightness and emission frequencies, are often attributed to differing local strains at the defect sites.…”

Section: Introductionmentioning

confidence: 99%

Substrate-Induced Modulation of Quantum Emitter Properties in 2D Hexagonal Boron Nitride: Implications for Defect-Based Single Photon Sources in 2D Layers

Narayanan

Dev

2023

ACS Appl. Nano Mater.

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Quantum emitters (QEs) based on deep-level defects in hexagonal boron nitride (hBN) layers are promising alternatives to other qubit-candidates in three-dimensional wide bandgap semiconductors. The two-dimensional (2D) form factor of hBN allows the possibility of near-deterministic placement of quantum emitters and an ease of property-tuning via different means, such as application of strain. However, the 2D nature of hBN also results in a unique set of challenges, including a sensitivity of the QEs to their environment that can influence their different properties, such as their emission frequencies and brightness. In particular, although observed experimentally, theoretical works thus far have ignored substrate-induced modulation of hBN's QE properties. As a result, to date, the magnitude of substrate effects and the underlying mechanism(s) involved in the modulation of QE properties remain unknown. In our density functional theory-based work, we use silicon dioxide as a prototype substrate to demonstrate that the substrate effects can indeed have a significant impact on ground-and excited-state properties of defects responsible for quantum emission. Our analysis shows large structural distortions at the defect sites due to substrate interactions, resulting in significant changes in quantum emission frequencies. These calculations reveal that accounting for substrate effects is critical to the successful use of hBN in quantum sensing and quantum computing.

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Ultraviolet Quantum Emitters in Hexagonal Boron Nitride from Carbon Clusters

Cited by 22 publications

References 52 publications

Bistable carbon-vacancy defects in $h$-BN

Bistable carbon-vacancy defects in $h$-BN

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

Substrate-Induced Modulation of Quantum Emitter Properties in 2D Hexagonal Boron Nitride: Implications for Defect-Based Single Photon Sources in 2D Layers

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