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Applied Physics Letters

A neutral oxygen-vacancy center in diamond: A plausible qubit candidate and its spintronic and electronic properties

Y. G. Zhang, Zheng Tang, Xuan Zhao, Guodong Cheng, Yuan Tu, W. T. Cong, W. Peng, Z. Q. Zhu, Junhao Chu

Published Aug 4, 2014• 18 citations
Publisher

Abstract

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.

DOI
10.1063/1.4892654

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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.
The negatively charged nitrogen-vacancy defect $({\text{NV}}^{\ensuremath{-}})$ in diamond has attracted much attention in recent years in qubit and biological applications. The negative charge is donated from nearby nitrogen donors that could limit or stem the successful application of ${\text{NV}}^{\ensuremath{-}}$. In this study, we identify the neutral nitrogen-vacancy defect (NV0)({\text{NV}}^{0})(NV0) by ab initio supercell calculations through the comparison of the measured and calculated hyperfine tensors of the 4A2{^{4}A}_{2}4A2​ excited state. Our analysis shows that (i) the spin state can be selectively occupied optically, (ii) the electron spin state can be manipulated by time-varying magnetic field, and (iii) the spin state may be read out optically. Based on this NV0{\text{NV}}^{0}NV0 is a hope for realizing qubit in diamond without the need of nitrogen donors. In addition, we propose that NV0{\text{NV}}^{0}NV0 may be more sensitive magnetometer than the ultrasensitive ${\text{NV}}^{\ensuremath{-}}$.
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.
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.
The negatively charged nitrogen-vacancy defect (NV)−^-− in diamond has attracted much attention in recent years in qubit and biological applications. The negative charge is donated from nearby nitrogen donors that could limit or stem the successful application of (NV)−^-−. In this Letter, we unambiguously identify the \emph{neutral} nitrogen-vacancy defect (NV0^00) by \emph{ab initio} supercell calculations. Our analysis shows that i) the spin state can be \emph{selectively} occupied optically, ii) the electron spin state can be manipulated by time-varying magnetic field, and iii) the spin state may be read out optically. Based on this NV0^00 is a new hope for realizing qubit in diamond \emph{without} the need of nitrogen donors.
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.
Nitrogen-vacancy (NV) complex in diamond is one of the most prominent solid state defects as the negatively charged NV defect (NV−) is a leading contender for quantum technologies. In quantum information processing applications, NV− is photoexcited that often leads to photoionization to neutral NV defect, NV0, and re-ionization back to NV− should occur to control the S=1 spin of NV−. As a consequence, understanding the photophysics of NV0 is crucial for controlling NV−. Furthermore, recent studies have shown that the S=1/2 electron spin of NV0 can also be initialized and read out at certain conditions that turns single NV0 a potential quantum bit. Quantum optics protocols rest on detailed knowledge on the electronic structure of the given system, which is obviously missing for NV0 in diamond. In this study, we combine the group theory and density functional theory calculations toward exploring the nature of the ground and excited states of NV0. We show that the effective three-electron system of NV0 leads to high correlation effects that make this system very challenging for ab initio simulations.