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Physica Scripta

Theoretical analysis and experimental preparation of nanodiamond yttrium vacancy color center

Xin Tan, Hao Wang, Minjie Li, Jian Wang, Shiyang Sun, Keke Meng, Yuan Ren, Hui Qi

Published Jan 24, 2023• 2 citations

Abstract

Abstract This study conducts a theoretical analysis on the stable structure, charge transfer, energy level transition, and electronic structure of a diamond yttrium vacancy color center. The color center in a diamond is very important as a single photon source material for quantum information processing technology and applications, such as temperature sensors, solid-state quantum systems, photonics, lighting, imaging technology, and biomedicine. Nanodiamond yttrium vacancy color centers are prepared using the solid substitution method with physical vapor deposition and microwave plasma chemical vapor deposition equipment. The density functional theory (DFT) is used to analyze the stability, electronic structure, and co-doping of N, Si, and O on the related defect structure of a rare Earth element yttrium-doped diamond using first-principle calculations, demonstrating consistency with the experimental results. The research shows that the fluorescence wavelength of an yttrium vacancy color center measured using the solid substitution method is 701.2 nm, which is located in the red region. The system is most stable when a Y atom replaces a carbon atom and there are two vacancies around it. The zero-phonon line of the diamond YV2 defect is predicted to be 708.855 nm. Additionally, the influence doping is analyzed with N, Si, and O atoms. An yttrium-doped diamond emits light in the visible light region, which provides a theoretical basis for the application of diamond yttrium vacancy color centers.

DOI: 10.1088/1402-4896/acb5d2

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Abstract This study conducts a theoretical analysis on the stable structure, charge transfer, energy level transition, and electronic structure of a diamond yttrium vacancy color center. The color center in a diamond is very important as a single photon source material for quantum information processing technology and applications, such as temperature sensors, solid-state quantum systems, photonics, lighting, imaging technology, and biomedicine. Nanodiamond yttrium vacancy color centers are prepared using the solid substitution method with physical vapor deposition and microwave plasma chemical vapor deposition equipment. The density functional theory (DFT) is used to analyze the stability, electronic structure, and co-doping of N, Si, and O on the related defect structure of a rare Earth element yttrium-doped diamond using first-principle calculations, demonstrating consistency with the experimental results. The research shows that the fluorescence wavelength of an yttrium vacancy color center measured using the solid substitution method is 701.2 nm, which is located in the red region. The system is most stable when a Y atom replaces a carbon atom and there are two vacancies around it. The zero-phonon line of the diamond YV2 defect is predicted to be 708.855 nm. Additionally, the influence doping is analyzed with N, Si, and O atoms. An yttrium-doped diamond emits light in the visible light region, which provides a theoretical basis for the application of diamond yttrium vacancy color centers.

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.

Atomic-sized fluorescent defects in diamond are widely recognized as a promising solid state platform for quantum cryptography and quantum information processing. For these applications, single photon sources with a high intensity and reproducible fabrication methods are required. In this study, we report a novel color center in diamond, composed of a germanium (Ge) and a vacancy (V) and named the GeV center, which has a sharp and strong photoluminescence band with a zero-phonon line at 602 nm at room temperature. We demonstrate this new color center works as a single photon source. Both ion implantation and chemical vapor deposition techniques enabled fabrication of GeV centers in diamond. A first-principles calculation revealed the atomic crystal structure and energy levels of the GeV center.

The development of reliable devices to generate single photons is crucial for applications in quantum cryptography, as well as for fundamental quantum optics experiments. Due to their extremely high photostability at room temperature, optically active defects in solids, the so called color centers, are among the most promising candidates. Single NV (nitrogen-vacancy) centers in diamond have been demonstrated to be able to generate single photons and have already shown advantages compared to attenuated laser pulses in a quantum cryptography experiment. The nitrogen-vacancy center (NV center) in diamond consists of a substitutional nitrogen atom and an adjacent vacancy. This complex exhibits an optical transition with a fluorescence lifetime of 11.6 ns. The room temperature spectrum of the NV center consists of the zero-phonon line at 637 nm and broad phononic sidebands with a FWHM of more than 100 nm. Due to the existence of a shelving level the efficiency of the NV center as a single photon source is limited. Additionally, the high diffraction index of bulk diamond restricts the efficiency to collect the fluorescence light.

First-principles analyses are performed on the diamond europium vacancy (EuV) color center. Three different models indicate that the structure of the EuV color center contains a stable vacancy around the Eu atom. Energy band calculations show that the stable EuV color center has spin polarization and its spin-up energy level structure is highly suitable as a single-photon source. The zero-point transition energy is 1.989 eV (623 nm). The existence of metastable energy levels in the EuV is also predicted. Nitrogen atoms have a negative impact on the electronic structure of the EuV, in comparison to diamond color centers such as NE8 and TiV-N.

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

C

band of telecom wavelengths and its paramagnetic nature. In addition, the optical transition associated with the

{\mathrm{SiNV}}^{0}

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.

Ultrasmall (about 10 nm), low-strain, artificially produced diamonds with an internal, active color center have substantial potential for quantum information processing and biomedical applications. Thus, it is of great importance to be able to artificially produce such diamonds. Here, we report on the high-pressure, high-temperature synthesis of such nanodiamonds about 10 nm in size and containing an optically active, single silicon-vacancy color center. Using special sample preparation technique, we were able to prepare samples containing single nanodiamonds on the surface. By correlating atomic-force microscope images and confocal optical images, we verified the presence of optically active color centers in single nanocrystals, and using second-order correlation measurements, we proved the single-photon emission statistics of these nanodiamonds. These color centers have nonblinking, spectrally narrow emission with narrow distribution of spectral width and positions of zero-phonon line, thus proving the high quality of the nanodiamonds produced.