Bistable N2–H complexes: The first proposed structure of a H-related colour-causing defect in diamond

Goss, J. P.; Ewels, Christopher P.; Briddon, P.R.; Fritsch, Emmanuel

doi:10.1016/j.diamond.2011.05.004

Cited by 10 publications

(6 citation statements)

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“…It was shown that a diffusing vacancy favorably forms a complex with SiV defect [16] that we label SiV 2 defect. We note here that ab initio calculations revealed [18] that the positively charged interstitial hydrogen is mobile in diamond and can thus form complexes with various defects [18][19][20][21][22][23][24][25][26]. The complex formation of a single hydrogen with SiV and SiV 2 defects, i.e., SiV:H and SiV 2 :H defects, respectively, was also found to be favorable by DFT calculations [16,17].…”

Section: Introductionmentioning

confidence: 52%

Complexes of silicon, vacancy, and hydrogen in diamond: A density functional study

Thiering

Gali

2015

Phys. Rev. B

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Paramagnetic luminescent point defects in diamond are increasingly important candidates for quantum information processing applications. Recently, the coherent manipulation of single silicon-vacancy defect spins has been demonstrated in chemical vapor deposited diamond samples where silicon may be introduced as a contamination in the growth process. Hydrogen impurity may simultaneously enter diamond too and form complexes with silicon-vacancy defects. However, relatively little is known about these complexes in diamond.Here we report plane-wave supercell density functional theory results on various complexes of silicon vacancy and hydrogen in diamond. We found a family of complexes of silicon, vacancies, and hydrogen atoms that are thermally stable in diamond with relatively low formation energies that might form yet unobserved or unidentified silicon-related defects. These complexes often show infrared optical transitions and are paramagnetic. We tentatively assign one of these complexes to a recently reported but yet unidentified infrared absorber center. We show that this center has a metastable triplet state and might exhibit a spin-selective decay to the ground state, thus it is an interesting candidate for quantum information processing applications. We also discuss here methodology aspects of calculating hyperfine parameters and intradefect level excitations in systems with notoriously complex electron states within hybrid density functional approach. We also demonstrate that a simplified approach using ab initio data can be very powerful to predict the relative intensities of the phonon replica associated with quasilocal vibration modes in the photoexcitation spectrum.

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Section: Introductionmentioning

confidence: 52%

Complexes of silicon, vacancy, and hydrogen in diamond: A density functional study

Thiering

Gali

2015

Phys. Rev. B

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“…The type classification of diamonds is based on the presence (type I) or absence (type II) of nitrogen in their structures as detected by infrared (IR) spectroscopy. Hydrogen is another common impurity, which might be responsible for the coloration of mostly gray to blue to violet diamonds from Argyle, Australia (e.g., Fritsch et al, 2007; Goss et al, 2011). Boron is another possible impurity in the diamond structure, but it is rare and thus far has been observed only in diamonds that also have very low nitrogen—described as type IIb diamonds (Custers, 1952, 1954, 1955; Davies, 1977; Collins, 1982).…”

Section: Introductionmentioning

confidence: 99%

“…spectroscopy. Hydrogen is another common impurity, which might be responsible for the coloration of mostly gray to blue to violet diamonds from Argyle, Australia~e.g., Fritsch et al, 2007;Goss et al, 2011!. Boron is another possible impurity in the diamond structure, but it is rare and thus far has been observed only in diamonds that also have very low nitrogen-described as type IIb diamonds~Custers, 1952, 1954, 1955Davies, 1977;Collins, 1982!. Boron is responsible for the color of the rare blue diamonds. Other extrinsic defects can also be responsible for colors and luminescence in diamonds, such as those associated with natural radiation~e.g., Collins, 1993!, dislo-cations~Kawarada et al, 1993!, and plastic deformatioñ e.g., Evans et al, 1984;Kaneko & Lang, 1993;Shiryaev et al, 2007;Rolandi et al, 2008;Titkov et al, 2008;Fisher et al, 2009;Mineeva et al, 2009;Gaillou et al, 2010!. A previous study~Gaillou et al, 2010!…”

Section: Introductionmentioning

confidence: 99%

Cathodoluminescence of Natural, Plastically Deformed Pink Diamonds

et al. 2012

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The 49 type I natural pink diamonds examined exhibit color restricted to lamellae or bands oriented along {111} that are created by plastic deformation. Pink diamonds fall into two groups: (1) diamonds from Argyle in Australia and Santa Elena in Venezuela are heavily strained throughout and exhibit pink bands alternating with colorless areas, and (2) diamonds from other localities have strain localized near the discrete pink lamellae. Growth zones are highlighted by a blue cathodoluminescence (CL) and crosscut by the pink lamellae that emit yellowish-green CL that originates from the H3 center. This center probably forms by the recombination of nitrogen-related centers (A-aggregates) and vacancies mobilized by natural annealing in the Earth's mantle. Twinning is the most likely mechanism through which plastic deformation is accommodated for the two groups of diamonds. The plastic deformation creates new centers visible through spectroscopic methods, including the one responsible for the pink color, which remains unidentified. The differences in the plastic deformation features, and resulting CL properties, for the two groups might correlate to the particular geologic conditions under which the diamonds formed; those from Argyle and Santa Elena are deposits located within Proterozoic cratons, whereas most diamonds originate from Archean cratons.

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“…Other vacancy–hydrogen defects that also contain nitrogen have similar stretch modes in this range. 3107 cm −1 Has recently been assigned to the N

_{3} V

^{0}

based upon quantum‐chemical simulations (). N V H has also been identified to give rise to vibrational modes in this spectral range which shift with charge state, consistent with the calculated properties shown in this paper ().…”

Section: Resultsmentioning

confidence: 99%

The vacancy–hydrogen defect in diamond: A computational study

Peaker

Goss

Briddon

et al. 2015

Physica Status Solidi (a)

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Hydrogen is grown into CVD diamond and occurs in point defects also involving a lattice vacancy, V . Complexes involving V , H and nitrogen, or silicon have been identified by experiment, and in some cases the microscopic structure has been identified with the use of quantum-chemical simulations. In this study, we present the results of density functional simulations of the primitive vacancy-hydrogen defect in diamond. We find that the symmetry of the V H defect is C 3v , with the H atom strongly bonded to one of the four C radicals that are formed when the vacancy is created. The defect is expected to occur in both the neutral and negatively charged forms, with the possibility of both positive and −2 charge states. For V H 0 , S = 3/2 and S = 1/2 spin states are found to be indistinguishable in energy, with the quartet not expected to yield sharp optical transitions, unlike the doublet. V H −1 in the S = 1 ground-state is predicted to have an optical transition that is broadly similar to that of NV − (S = 1), although it is important to note that the non-degenerate band involved in the transitions arises from a different origin in V H −1 as there are no lone-pairs present in this case. We have also made predictions for the C-H stretch mode frequencies, noting a general trend with charge state. Combinations of optical spectroscopy, paramagnetic resonance and vibrational mode spectroscopy are therefore required to fully experimentally resolve V H in its various charge and spin states.

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Bistable N2–H complexes: The first proposed structure of a H-related colour-causing defect in diamond

Cited by 10 publications

References 50 publications

Complexes of silicon, vacancy, and hydrogen in diamond: A density functional study

Complexes of silicon, vacancy, and hydrogen in diamond: A density functional study

Cathodoluminescence of Natural, Plastically Deformed Pink Diamonds

The vacancy–hydrogen defect in diamond: A computational study

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