A paramagnetic neutral CBVN center in hexagonal boron nitride monolayer for spin qubit application

Cheng, Guodong; Zhang, Y.G.; Yan, Linyin; Huang, Hefei; Huang, Qing; Song, Y.X.; Chen, Y.; Tang, Zheng

doi:10.1016/j.commatsci.2016.12.032

Cited by 34 publications

(44 citation statements)

References 38 publications

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“…7(a). This leads to miss-assignment of the ground state of the VNCB which was predicted to be triplet in character 150 , whilst we found that the singlet ground state is lower in energy compared to the lowest triplet state by ~1 eV, after applying the correction factors. Therefore, similar approach should be adopted on other defects to have an energetically useful comparison with experiment.…”

Section: Major Theoretical/computational Challengesmentioning

confidence: 76%

Single-photon emitters in hexagonal boron nitride: a review of progress

2020

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This report summarizes progress made in understanding properties such as zerophonon-line energies, emission and absorption polarizations, electron-phonon couplings, strain tuning and hyperfine coupling of single photon emitters in hexagonal boron nitride. The primary aims of this research are to discover the chemical nature of the emitting centres and to facilitate deployment in device applications. Critical analyses of the experimental literature and data interpretation, as well as theoretical approaches used to predict properties, are made. In particular, computational and theoretical limitations and challenges are discussed, with a range of suggestions made to overcome these limitations, striving to achieve realistic predictions concerning the nature of emitting centers. A symbiotic relationship is required in which calculations focus on properties that can easily be measured, whilst experiments deliver results in a form facilitating mass-produced calculations.

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Section: Major Theoretical/computational Challengesmentioning

confidence: 76%

Single-photon emitters in hexagonal boron nitride: a review of progress

2020

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“…In recent years, advanced calculations based on hybrid density functional theory have provided considerable insight into the defect properties of III-nitrides [28][29][30]. A number of previous studies have addressed native point defects or impurities in h-BN using first-principles calculations [31][32][33][34][35][36]. However these studies all had shortcomings, such as being based on less accurate functionals, not considering all possible spin configurations, or not including proper finite-cellsize corrections (the latter being very important for the energetics of charged defects).…”

Section: Introductionmentioning

confidence: 99%

Native point defects and impurities in hexagonal boron nitride

et al. 2018

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Hexagonal BN (h-BN) is attracting a lot of attention for two-dimensional electronics and as a host for single-photon emitters. We study the properties of native defects and impurities in h-BN using density functional theory with a hybrid functional. Native vacancy and antisite defects have high formation energies, and are unlikely to form under thermodynamic equilibrium for typical growth conditions. Self-interstitials can have low formation energies when the Fermi level is near the band edges, and may form as charge compensating centers; however, their low migration barriers render them highly mobile, and they are unlikely to be present as isolated defects. The defect chemistry of h-BN is most likely dominated by defects involving carbon, oxygen, and hydrogen impurities. Substitutional carbon and oxygen, as well as interstitial hydrogen and boron vacancy-hydrogen complexes, are low-energy defects in h-BN. Based on our results, we can rule out several proposed sources for defect-related luminescence in h-BN. In particular, we find that the frequently observed 4.1 eV emission cannot be associated with recombination at CN, as has been commonly assumed. We suggest alternative assignments for the origins of this emission, with CB as a candidate. We also discuss possible defect origins for the recently observed single-photon emission in h-BN, identifying interstitials or their complexes as plausible centers.

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“…In particular, it is observed that the emitters can be created by ion bombardment in a controlled fashion 46 . More recently, several DFT computational analyses have attributed the emissions to charge neutral native and substitutional defects with deep band-gap energy levels 25,47,48 . These reports lay the ground work for further research on the physics of such defects.…”

Section: Introductionmentioning

confidence: 99%

Color Centers in Hexagonal Boron Nitride Monolayers: A Group Theory and Ab Initio Analysis

et al. 2018

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We theoretically study physical properties of the most promising color center candidates for the recently observed single-photon emissions in hexagonal boron nitride (h-BN) monolayers. Through our group theory analysis combined with density functional theory (DFT) calculations we provide several pieces of evidence that the electronic properties of the color centers match the characters of the experimentally observed emitters. We calculate the symmetry-adapted multi-electron wavefunctions of the defects using group theory methods and analyze the spin-orbit and spin-spin interactions in detail. We also identify the radiative and non-radiative transition channels for each color center. An advanced ab initio DFT method is then used to compute energy levels of the color centers and their zero-phonon-line (ZPL) emissions. The computed ZPLs, the profile of excitation and emission dipole polarizations, and the competing relaxation processes are discussed and matched with the observed emission lines. By providing evidence for the relation between single-photon emitters and local defects in h-BN, this work provides the first steps towards harnessing quantum dynamics of these color centers.arXiv:1709.05414v2 [cond-mat.mes-hall]

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A paramagnetic neutral CBVN center in hexagonal boron nitride monolayer for spin qubit application

Cited by 34 publications

References 38 publications

Single-photon emitters in hexagonal boron nitride: a review of progress

Single-photon emitters in hexagonal boron nitride: a review of progress

Native point defects and impurities in hexagonal boron nitride

Color Centers in Hexagonal Boron Nitride Monolayers: A Group Theory and Ab Initio Analysis

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