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Journal of Applied Physics

Structural stability of Cr-related defect complex in diamond for single photon sources: A first-principles study

Rong Liu, Ren-Yu Tian, Yu‐Jun Zhao

Published Mar 14, 2013• 8 citations
Publisher

Abstract

We performed first-principles calculations to characterize the structure and electronic properties of Cr-related centers in diamond when oxygen or nitrogen is involved. We found that Cr2V-NC center with Cs symmetry is energetically favored under N-rich condition, with respect to Crint, CrC, Cr2V, and Cr2V-OC. In analogy to the Cr2V defect, Cr2V-NC center also introduces strongly spin polarized impurity levels into the diamond band, in favor of single-photon emission. The yield of optically active centers of the single photon emitters could be improved by incorporation of N, since the formation energy of Cr2V-NC complex is lower than that of Cr2V under N rich condition. Meanwhile, our calculations indicated that the additional incorporation of O to Cr or (Cr, N) defects introduces not well-separated impurity levels, which will broaden the emission lines.

DOI
10.1063/1.4794993

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We performed first-principles calculations to characterize the structure and electronic properties of Cr-related centers in diamond when oxygen or nitrogen is involved. We found that Cr2V-NC center with Cs symmetry is energetically favored under N-rich condition, with respect to Crint, CrC, Cr2V, and Cr2V-OC. In analogy to the Cr2V defect, Cr2V-NC center also introduces strongly spin polarized impurity levels into the diamond band, in favor of single-photon emission. The yield of optically active centers of the single photon emitters could be improved by incorporation of N, since the formation energy of Cr2V-NC complex is lower than that of Cr2V under N rich condition. Meanwhile, our calculations indicated that the additional incorporation of O to Cr or (Cr, N) defects introduces not well-separated impurity levels, which will broaden the emission lines.
On the basis of the first-principles method, this paper discusses a new type of diamond PrV color center by using Vienna Ab-initio Simulation Package software and optimizes the possible configurations of the PrV defect. Theoretically, a stable structure of the diamond PrV color center is one where Pr is located at the center of the double vacancy. The electronic structure of the diamond color center is calculated by using this stable structure, and its energy band and energy level structures are obtained. A zero-phonon line (ZPL) of 1.0185 eV and emission wavelength of 1217.5 nm are predicted for the PrV color center. Calculation of the effects of co-doping of the diamond PrV color center with N or B atoms reveals improvements in energy band and energy level structures and provides a theoretical basis for the experimental preparation of PrV color centers.
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The fabrication of luminescent defects in single-crystal diamond upon Sn implantation and annealing is reported. The relevant spectral features of the optical centers (emission peaks at 593.5, 620.3, 630.7, and 646.7 nm) are attributed to Sn-related defects through the correlation of their photoluminescence (PL) intensity with the implantation fluence. Single Sn-related defects were identified and characterized through the acquisition of their second-order autocorrelation emission functions, by means of Hanbury-Brown and Twiss interferometry. The investigation of their single-photon emission regime as a function of excitation laser power revealed that Sn-related defects are based on three-level systems with a 6 ns radiative decay lifetime. In a fraction of the studied centers, the observation of a blinking PL emission is indicative of the existence of a dark state. Furthermore, absorption dependence on the polarization of the excitation radiation with ∼45% contrast was measured. This work shed light on the existence of a new optical center associated with a group-IV impurity in diamond, with similar photophysical properties to the already well-known Si–V and Ge–V emitters, thus, providing results of interest from both the fundamental and applicative points of view.
Point defects in semiconductors are becoming central to quantum technologies. They can be used as spin qubits interfacing with photons, which are fundamental for building quantum networks. Currently, the most prominent quantum defect in diamond is the nitrogen-vacancy (NV) center. However, it suffers from spectral diffusion that negatively impacts optical coherence and is due to the coupling of the emission energy with uncontrolled electric fields. The group IV vacancy complexes on the other hand have shown to be significantly more spectrally-stable as they are centrosymmetric and thus immune to the linear Stark shift. They however suffer from several issues ranging from low operation temperature to low optical efficiency due to dark states and difficulty in stabilizing the right defect charge state. Here we search for alternative to the group IV vacancy complex in diamond by systematically evaluating all possible vacancy complex using high-throughput first-principles computational screening. We identify the defects that combine centrosymmetry, emission in the visible range, as well as favorable and achievable electronic structure promoting higher operation temperature and defect levels well within the band gap. We find ZnV−2V^{-2}V−2 to be especially appealing.
The silicon-vacancy (SiV) and nitrogen-vacancy (NV) centers in diamond are commonly regarded as prototypical defects for solid-state quantum information processing. Here, we show that when silicon and nitrogen are simultaneously introduced into the diamond lattice, these defects can strongly interact and form larger complexes. Nitrogen atoms strongly bind to Si and SiV centers, and complex formation can occur. Using a combination of hybrid density functional theory and group theory, we analyze the electronic structure and provide various useful physical properties, such as hyperfine structure, quasilocal vibrational modes, and a zero-phonon line, to enable experimental identification of these complexes. We demonstrate that the presence of substitutional silicon adjacent to nitrogen significantly shifts the donor level toward the conduction band, resulting in an activation energy for the SiN center that is comparable to phosphorus. We also find that the neutral SiNV center is of particular interest due to its photon emission at $\ensuremath{\sim}1530\phantom{\rule{0.28em}{0ex}}\mathrm{nm}$, which falls within the CCC band of telecom wavelengths and its paramagnetic nature. In addition, the optical transition associated with the SiNV0{\mathrm{SiNV}}^{0}SiNV0 color center exhibits very small electron-phonon coupling (Huang-Rhys factor = 0.78) resulting in high quantum efficiency (Debye-Waller factor = 46%) for single-photon emission. These features render this new center very attractive for a potential application in scalable quantum telecommunication networks.
Realization of novel quantum technologies requires a control over their fundamental constituent- a single photon emitter. In this work we will present a comparative study of single photon emitters based on color centers in diamond which deliver performance comparable with decoy state implementation with weak coherent sources, and are most suitable for practical applications. In particular we will present the photo-physical properties of a novel family of single photon emitters, originated from Cr impurities in the diamond lattice, which exhibit a typical emission lines in the range of 740-760 nm, and a count rate in the range of 0.8-3.2 106 counts/s. We will highlight future directions to optimize these sources and present simulations of their performance in practical devices.