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Applied Physics Letters

Neutral oxygen-vacancy defect in cubic boron nitride: A plausible qubit candidate

Guodong Bian, Heng Yuan, Ning Zhang, Lixia Xu, Jixing Zhang, Pengcheng Fan, Hailong Wang, Chen Zhang, Guangcun Shan, Qianfan Zhang, Jiancheng Fang

Published Mar 11, 2019• 19 citations
Publisher

Abstract

Experimental feasibility of potential quantum sensing and computing applications based on the oxygen-vacancy defect (VBON center) in cubic boron nitride (c-BN) is theoretically predicted by means of first-principles calculations. The proposed VBON center consisting of a boron vacancy (VB) and an adjacent substitutional oxygen (ON) is a plausible qubit candidate, which is isoelectronic to the NV− center in diamond. We found that the neutral paramagnetic VBON center is spin-triplet and exists mainly in p-type c-BN. The results demonstrate that the zero-field splitting of the neutral VBON center in the ground state falls within the microwave range and has a value of approximately 2980 MHz. Furthermore, the neutral VBON center hyperfine interactions in the ground state are determined to be in the tens of MHz. It is anticipated that our results will pave the way for the neutral VBON center acting as a scalable platform for implementing quantum information processing, sensing, and beyond.

DOI
10.1063/1.5083076

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Experimental feasibility of potential quantum sensing and computing applications based on the oxygen-vacancy defect (VBON center) in cubic boron nitride (c-BN) is theoretically predicted by means of first-principles calculations. The proposed VBON center consisting of a boron vacancy (VB) and an adjacent substitutional oxygen (ON) is a plausible qubit candidate, which is isoelectronic to the NV− center in diamond. We found that the neutral paramagnetic VBON center is spin-triplet and exists mainly in p-type c-BN. The results demonstrate that the zero-field splitting of the neutral VBON center in the ground state falls within the microwave range and has a value of approximately 2980 MHz. Furthermore, the neutral VBON center hyperfine interactions in the ground state are determined to be in the tens of MHz. It is anticipated that our results will pave the way for the neutral VBON center acting as a scalable platform for implementing quantum information processing, sensing, and beyond.
Spintronic and electronic properties of a neutral oxygen-vacancy (O-V) center, an isoelectronic defect similar to the negatively charged nitrogen-vacancy center in diamond, were studied by combining first-principles calculations and a mean-field theory for spin hyperfine interaction. It is elucidated that the neutral O-V center is stable in the p-type diamond and possesses an S = 1 triplet ground state and four spin-conserved excited states with the spin coherence times in an order of second at T = 0 K. The results indicate that the neutral O-V center is another promising candidate for spin coherent manipulation and qubit operation.
Point defects in diamond may act as quantum bits. Recently, oxygen-vacancy related defects have been proposed to the origin of the so-called ST1 color center in diamond that can realize a long-living solid-state quantum memory. Motivated by this proposal we systematically investigate oxygen-vacancy complexes in diamond by means of first principles density functional theory calculations. We find that all the considered oxygen-vacancy defects have a high-spin ground state in their neutral charge state, which disregards them as an origin for the ST1 color center. We identify a high-spin metastable oxygen-vacancy complex and characterize their magneto-optical properties for identification in future experiments.
A quantum-chemical study of the positive charge-state of the nitrogen-vacancy center in diamond is presented. Charge control of this promising qubit candidate is a focus of diamond quantum technology research, as currently charge stability relating to surfaces and nearby defects causes some difficulties for quantum applications. To demonstrate full charge control over the nitrogen vacancy, all three charge states should be identified and the processes that lead to charge state changes understood. However, experimental markers for the positive state remain elusive compared to the readily detectable zero-phonon lines of the neutral and negative. In this work we present predicted hyperfine and zero-field splitting tensors as clear signatures of the normally spinless NV+(1A1{\mathrm{NV}}^{+}\phantom{\rule{4pt}{0ex}}(^{1}\mathrm{A}_{1}NV+(1A1​ ground state) by probing a long-lived spin-triplet excited-state $\ensuremath{\sim}0.7$ eV above the NV+{\mathrm{NV}}^{+}NV+ ground state. We find a relatively narrow excitation energy range of approximately 0.7--1.1 eV between excitation into an 3E^{3}\mathrm{E}3E state and conversion into the neutral charge state. To provide insight into the thermal stability of the positive charge state, we have calculated binding and diffusion energies for both charged and uncharged systems. We predict, given that the activation energies are only weakly charge state dependent, all three charge states would diffuse in the 1600--$1900{\phantom{\rule{0.16em}{0ex}}}^{\ensuremath{\circ}}\text{C}$ range, but the positive state has a significantly lower binding energy, suggesting that it will dissociate at temperatures around $1000{\phantom{\rule{0.16em}{0ex}}}^{\ensuremath{\circ}}\mathrm{C}$ rather than migrate.
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.
Nitrogen–vacancy (NV) center in diamond is one of the most promising candidates to implement room temperature quantum computing. In this review, we briefly discuss the working principles and recent experimental progresses of this spin qubit. These results focus on understanding and prolonging center spin coherence, steering and probing spin states with dedicated quantum control techniques, and exploiting the quantum nature of these multi-spin systems, such as superposition and entanglement, to demonstrate the superiority of quantum information processing. Those techniques also stimulate the fast development of NV-based quantum sensing, which is an interdisciplinary field with great potential applications.
Abstract The negatively charged boron vacancy center ( V B − ) in a hexagonal boron nitride ( h -BN) film, represents a promising quantum unit at room temperature due to its exceptional attributes, including remarkable sensitivity to magnetic field or strain, long coherence time, nearly perfect spin homogeneity, and an ultra-thin film structure. We here study a different hybridization proposal of an ensemble of V B − centres magnetically coupled to a superconducting flux qubit (FQ) or a DC superconducting quantum interference device (SQUID). Because the localization degree and density of the magnetic field in the FQ are much greater than that of the superconducting resonator (SR), this type of spins-FQ coupling is much stronger for an identical number of V B − centres, and it can therefore mimic the traditional light–matter interactions, i.e., the Dicke-, Tavis-Cummings- or Rabi-like model. For applications, this hybrid quantum system can potentially guarantee such as the simulation of quantum phase transitions (QPTs) of the anomalous Rabi-like model especially showing the influences to QPTs of the spins’ dephasing and FQ’s decay, criticality-enhanced quantum metrology or quantum sensing, the steady-state preparation of single- and two-mode spin-squeezed state (SSS). This investigation can potentially provide a platform for the subsequent quantum information processing (QIP).