Interstitials, Vacancies and Impurities in Diamond

Davies, Gordon; Campbell, B.; Mainwood, Alison; Newton, Mark E.; Watkins, Matthew; Kanda, H.; Anthony, T. R.

doi:10.1002/1521-396x(200108)186:2<187::aid-pssa187>3.0.co;2-2

Cited by 34 publications

(23 citation statements)

References 25 publications

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“…[83], which uses SRIM (Stopping and Range of Ions in Matter) calculations [82]. These simulations ignore spontaneous recombination, which is crudely estimated to occur 30%´50% of the time for diamonds irradiated with " 2 MeV electrons [83,92] and may occur at a higher rate for lower-energy electrons, where the vacancy-interstitial distance is reduced [92]. Uncertainty in the value of f ND1 {f GR1 [13,90] could help account for the discrepancy between the simulations and much of reported data.…”

Section: Secondary Determination Of κ532mentioning

confidence: 99%

Photoluminescence Decomposition Analysis: A Technique to Characterize N - V Creation in Diamond

et al. 2019

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Treatment of lab-grown diamond by electron irradiation and annealing has enabled quantum sensors based on negatively-charged nitrogen-vacancy (NV -) centers to demonstrate record sensitivities. Here we investigate the irradiation and annealing process applied to 28 diamond samples using a new ambient-temperature, all-optical approach. As the presence of the neutrally-charged nitrogenvacancy (NV 0 ) center is deleterious to sensor performance, this photoluminescence decomposition analysis (PDA) is first employed to determine the concentration ratio of NVto NV 0 in diamond samples from the measured photoluminescence spectrum. The analysis hinges on (i) isolating each NV charge state's emission spectrum and (ii) measuring the NVto NV 0 emission ratio, which is found to be 2.5˘0.5 under low-intensity 532 nm illumination. Using the PDA method, we measure the effects of irradiation and annealing on conversion of substitutional nitrogen to NV centers. Combining these measurements with a phenomenological model for diamond irradiation and annealing, we extract an estimated monovacancy creation rate of 0.52˘0.26 cm -1 for 1 MeV electron irradiation and an estimated monovacancy diffusion coefficient of 1.8 nm 2 /s at 850˝C. Finally we find that irradiation doses Á 10 18 e -/cm 2 deteriorate the NVdecoherence time T2 whereas T1 is unaffected up to the the maximum investigated dose of 5ˆ10 18 e -/cm 2 . :1906.11406v1 [cond-mat.mes-hall] arXiv

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Section: Secondary Determination Of κ532mentioning

confidence: 99%

Photoluminescence Decomposition Analysis: A Technique to Characterize N - V Creation in Diamond

et al. 2019

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“…Diamond, with its high melting point, chemical stability, wide band gap, high carrier mobility and optical transparency in the Infrared (IR), is an attractive candidate for application in numerous areas of technological importance, including high temperature diodes, microwave transistors, thermistors and radiation detectors. 1,2 Consequently, these extreme properties, which can often be related to the presence of intrinsic and extrinsic defects and can be incorporated in both natural and synthetic diamond despite the strength of the C-C bonding, [3][4][5][6][7][8] have been the subject of widespread and sustained theoretical and experimental interest. [5][6][7][8][9][10][11][12][13][14][15][16][17][18] Of the many and varied experimental techniques that are available, IR and Raman spectroscopy have been shown to be particularly suited to the attempted characterisation of the atomic nature of point-defects in diamond-like materials.…”

Section: Introductionmentioning

confidence: 99%

“…1,2 Consequently, these extreme properties, which can often be related to the presence of intrinsic and extrinsic defects and can be incorporated in both natural and synthetic diamond despite the strength of the C-C bonding, [3][4][5][6][7][8] have been the subject of widespread and sustained theoretical and experimental interest. [5][6][7][8][9][10][11][12][13][14][15][16][17][18] Of the many and varied experimental techniques that are available, IR and Raman spectroscopy have been shown to be particularly suited to the attempted characterisation of the atomic nature of point-defects in diamond-like materials. 6,7,12,16,17,[19][20][21][22][23][24][25] Nitrogen is the most common impurity in diamond, leading to numerous phases which are characterised by the content and atomic nature of the impurity.…”

Section: Introductionmentioning

confidence: 99%

Substitutional nitrogen in diamond: A quantum mechanical investigation of the electronic and spectroscopic properties

Ferrari

Salustro

Gentile

et al. 2018

Carbon

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This paper reports the fully-relaxed lattice and electronic structures, vibrational spectra, and hyperfine coupling constants of the substitutional Ns defect in diamond, derived from B3LYP calculations constructed from all-electron Gaussian basis sets and based on periodic supercells. Mulliken analyses of the charge and spin distributions indicate that the defect comprises a single unpaired electron distributed very largely over both the negatively-charged substituted site and one of the four nearest-neighbour carbon sites, which relaxes away from the impurity. This leads to a local C3v symmetry, with the nitrogen 'lone pair' lying along the C3 axis and pointed towards the 'dangling' bond of the shifted carbon neighbour. The calculated band gap is 5.85 eV, within which a singlyoccupied, majority spin donor band is found ∼2.9 eV above the valence band, and an unoccupied, minority spin acceptor band ∼0.9 eV below the conduction band. Atom-projected densities of states of the donor and acceptor levels show that, contrary to a widespread description, ∼30% only of the donor band derives from nitrogen states per se, with the majority weight corresponding to states associated with the shifted carbon atom. The defect formation energy is estimated to be ∼3.6 eV. The calculated IR spectrum of the impurity centre shows several features between 800 and 1400 cm −1 , all of which are absent in the perfect crystal, for symmetry reasons. These show substantial agreement with recent experimental observations. The calculated hyperfine constants related to the coupling of the unpaired electron spin to the N and C nuclei, for which the Fermi contact terms vary from over 200 MHz to less than 3 MHz, are generally in good agreement with the largest experimental values, both in terms of absolute magnitudes and site assignments. The agreement is less good for the smallest two values, for which the experimental assignments are less certain. The results lend support to previous suggestions that some of the weaker lines in the observed spectra, notably those below ∼7 MHz, which are difficult to assign unambiguously, might result from the overlap of lines from different sites.

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“…of the ideal defect-free crystalline structure. [1][2][3][4] The investigation of native and radiation-induced point-defects in diamond (as well as in other semiconductors) has thus attracted large theoretical and experimental interest. [1][2][3][4][5][6][7][8][9][10][11][12][13][14] Despite the sim-Raman peak at 1332 cm −1 , defective samples are characterized by several additional features, the most significant ones being observed at about 1450, 1490, 1630 and 1680 cm −1 .…”

Section: Introductionmentioning

confidence: 99%

Infrared and Raman spectroscopic features of the self-interstitial defect in diamond from exact-exchange hybrid DFT calculations

Salustro

Erba

Zicovich‐Wilson

et al. 2016

Phys. Chem. Chem. Phys.

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Quantum-mechanical calculations are performed to investigate structural, electronic, and Infrared (IR) and Raman spectroscopic features of one of the most common radiation-induced defects in diamond: the "dumb-bell" 100 split self-interstitial. A periodic super-cell approach is used in combination with all-electron basis sets and hybrid functionals of the density-functional-theory (DFT), which include a fraction of exact non-local exchange and are known to provide a correct description of the electronic spin localization at the defect, at variance with simpler formulations of the DFT. The effects of both defect concentration and spin state are explicitly addressed. Geometrical constraints are found to prevent the formation of a double bond between the two three-fold coordinated carbon atoms. On the contrary, two unpaired electrons are fully localized on each of the carbon atoms involved in the defect. The open-shell singlet state is slightly more stable than the triplet (the energy difference being just 30 meV, as the unpaired electrons occupy orthogonal orbitals) while the closed-shell solution is less stable by about 1.55 eV. The formation energy of the defect from pristine diamond is about 12 eV. The Raman spectrum presents only two peaks of low intensity at wave-numbers higher than the pristine diamond peak (characterized by normal modes extremely localized on the defect), whose positions strongly depend on defect concentration as they blue shift up to 1550 and 1927 cm −1 at infinite defect dilution. The first of these peaks, also IR active, is characterized by a very high IR intensity, and might then be related to the strong experimental feature of the IR spectrum occurring at 1570 cm −1 . A second very intense IR peak appears at about 500 cm −1 , which, despite being originated from a "wagging" motion of the self-interstitial defect, exhibits a more collective, less localized character.

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Interstitials, Vacancies and Impurities in Diamond

Cited by 34 publications

References 25 publications

Photoluminescence Decomposition Analysis: A Technique to Characterize N - V Creation in Diamond

Photoluminescence Decomposition Analysis: A Technique to Characterize N - V Creation in Diamond

Substitutional nitrogen in diamond: A quantum mechanical investigation of the electronic and spectroscopic properties

Infrared and Raman spectroscopic features of the self-interstitial defect in diamond from exact-exchange hybrid DFT calculations

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