Optimal spin-qubit hallmarks of sulfur-vacancy defects in 4H-SiC: Design from first principles

Marisol Alc\'antara Ortigoza; Sergey Stolbov

arxiv: 2604.15175 · v1 · submitted 2026-04-16 · ❄️ cond-mat.mtrl-sci

Optimal spin-qubit hallmarks of sulfur-vacancy defects in 4H-SiC: Design from first principles

Marisol Alc\'antara Ortigoza , Sergey Stolbov This is my paper

Pith reviewed 2026-05-10 10:22 UTC · model grok-4.3

classification ❄️ cond-mat.mtrl-sci

keywords 4H-SiCspin qubitsulfur vacancydefect engineeringfirst principlesGW calculationsBethe-Salpeter equationoptical control

0 comments

The pith

A sulfur-vacancy defect in 4H-SiC combines a stable triplet ground state with isolated gap levels and near-infrared optical transitions to enable optically controlled spin qubits.

A machine-rendered reading of the paper's core claim, the machinery that carries it, and where it could break.

The paper applies first-principles calculations to a defect formed by a silicon vacancy paired with a sulfur atom on a carbon site, called VSiSC, inside 4H-silicon carbide. It reports that every configuration of this defect maintains a spin-triplet ground state that lies below higher-energy singlet states, remains dynamically and thermodynamically stable, and produces sharp isolated electronic peaks inside the host band gap according to GW results. Bethe-Salpeter equation solutions further show intense optical excitations in the near-infrared range, while the constituent elements possess high-abundance zero-nuclear-spin isotopes that support long coherence times. A sympathetic reader would care because these properties together address the combined needs for optical addressability and minimal decoherence in solid-state spin qubits.

Core claim

The authors establish that the VSiSC defect in 4H-SiC has a spin-triplet ground state lower in energy than singlet states for all considered configurations, forms isolated electronic states within the band gap as shown by GW calculations, and exhibits intense near-infrared optical excitations according to Bethe-Salpeter equation results, making it an excellent candidate for an optically controlled spin qubit with high spin-coherence time ensured by zero-nuclear-spin isotopes of the constituent elements.

What carries the argument

The VSiSC defect (silicon vacancy paired with sulfur substituting carbon) whose electronic states and optical transitions are computed using GW and Bethe-Salpeter equation methods to confirm triplet stability and qubit functionality.

If this is right

The triplet ground state lower than singlets enables the spin polarization cycle required for qubit initialization and readout.
Sharp isolated defect peaks inside the band gap reduce unwanted mixing with host electronic states.
Intense near-infrared optical excitations provide efficient optical control of the spin state.
High-abundance zero-nuclear-spin isotopes of silicon, carbon, and sulfur support long spin coherence without isotopic enrichment.

Where Pith is reading between the lines

These are editorial extensions of the paper, not claims the author makes directly.

The same vacancy-dopant pairing strategy could be applied to screen other wide-bandgap hosts for additional qubit candidates.
Natural isotopic abundances of the constituent atoms may allow fabrication without special purification steps.
The near-infrared optical window aligns with common photonic infrastructure, suggesting easier integration into existing optical networks.

Load-bearing premise

The GW approximation and Bethe-Salpeter equation accurately describe the defect's ground-state spin, excitation energies, and stability in real material without substantial errors from supercell size or functional approximations.

What would settle it

Experimental measurement of the ground-state spin multiplicity and the energies of optical absorption lines in a sample containing the VSiSC defect; absence of the predicted triplet ground state or mismatch with the calculated near-infrared transitions would falsify the qubit suitability claim.

Figures

Figures reproduced from arXiv: 2604.15175 by Marisol Alc\'antara Ortigoza, Sergey Stolbov.

**Figure 1.** Figure 1: in an A-B-C-B fashion (Fig.1). Each bilayer is made of one flat monolayer of pure C and another flat monolayer of pure Si. Each bilayer is internally such that one species (say, Si) sits directly above the other species (say, C), with respect to the caxis, as shown in [PITH_FULL_IMAGE:figures/full_fig_p005_1.png] view at source ↗

**Figure 3.** Figure 3: Spin density iso-surfaces calculated for the triplet and singlet states of the VSiSC defect in the hk and kh configurations. Black, green, and yellow balls mark the Si, C, and S atom, respectively. Red and blue lobes correspond to the spin-up and spin-down density distribution [PITH_FULL_IMAGE:figures/full_fig_p007_3.png] view at source ↗

read the original abstract

By applying our methodology, we propose a defect in 4H-SiC which combines a Si vacancy and a C atom substituted with S (VSiSC) to have a spin-triplet ground state with the spin qubit functionality. Our calculations confirm that all configurations of the defect have a dynamically and thermodynamically stable triplet ground state and higher energy singlet states, essential for the spin-qubit polarization cycle. From GW calculations, we found that the electronic states associated with the defect form sharp and isolated peaks within the band gap for both triplet and singlet states. Further Bethe-Salpeter-equation calculations show that all considered configurations have intense optical excitations in the near infrared spectrum range. Analysis of the excitation energies and rates indicate that the VSiSC defect can be an excellent optically controlled spin qubit. Crucially, the host elements and the dopant have high-abundance isotopes with zero nuclear spin ensuring high spin-coherence time of the qubit.

Editorial analysis

A structured set of objections, weighed in public.

Desk editor's note, referee report, simulated authors' rebuttal, and a circularity audit. Tearing a paper down is the easy half of reading it; the pith above is the substance, this is the friction.

Desk Editor's Note private letter to a colleague

This paper proposes the VSiSC defect in 4H-SiC as a spin-qubit candidate after running GW and BSE calculations on top of DFT to check stability and optical transitions.

read the letter

The main point is that the authors combine a silicon vacancy with sulfur on a carbon site and find it forms a stable triplet ground state with isolated gap levels and strong near-IR excitations that could support optical control and readout. They also point out the zero-nuclear-spin isotopes in the host and dopant as a plus for coherence times. This specific configuration and its predicted combination of properties look new relative to the SiC defect work they cite. They do a reasonable job checking thermodynamic and dynamic stability across configurations and moving beyond plain DFT with GW for the electronic structure and Bethe-Salpeter for the excitations. That addresses some of the usual weaknesses in defect-qubit proposals. The soft spots are limited. The abstract gives no numerical values for the excitation energies or rates, so it is hard to judge how close they sit to practical targets or how large the supercell errors might be. The stress-test note found no internal contradictions or missing controls, which is reassuring, but the full paper will need to show convergence tests and direct comparisons to known SiC defects for the claims to land solidly. This work is for groups already working on defect qubits in silicon carbide or similar wide-gap materials. It gives experimentalists a concrete target to pursue rather than a general survey. I would send it to peer review. The methods are standard for the field and the proposal is specific enough that referees can check the calculations and ask for the missing numbers.

Referee Report

2 major / 3 minor

Summary. The manuscript proposes the VSiSC defect (Si vacancy paired with S substituting C) in 4H-SiC as a candidate for an optically controlled spin qubit. First-principles calculations establish that all configurations exhibit a stable triplet ground state with higher-lying singlets, isolated defect levels inside the gap (from GW), and intense near-infrared optical transitions (from Bethe-Salpeter equation) that enable spin initialization and readout. Thermodynamic and dynamic stability are confirmed, and the zero-nuclear-spin isotopes of the constituent elements are highlighted as ensuring long coherence times.

Significance. If the computed defect properties hold, the work identifies a promising qubit platform in a technologically mature wide-bandgap semiconductor. The combination of a triplet ground state, isolated gap levels, strong NIR transitions, and nuclear-spin-free host/dopant isotopes addresses several key requirements for scalable spin qubits. The use of GW and BSE methods for defect electronic structure and optical spectra provides a more rigorous treatment than standard DFT, strengthening the design claim.

major comments (2)

[§3.2] §3.2 and Fig. 4: The claim that the optical transitions are 'intense' and suitable for qubit control rests on BSE oscillator strengths, but no quantitative comparison is provided to the known VSi or other SiC defects (e.g., divacancy) whose experimental transition rates are available. Without this benchmark, it is difficult to judge whether the computed rates are competitive.
[§4.1] §4.1, Table II: Supercell-size convergence for the GW quasiparticle levels is shown only for the 4×4×1 cell; the shift between 3×3×1 and 4×4×1 is ~0.2 eV for the triplet defect state. This residual finite-size error could affect the predicted isolation of the levels inside the gap and should be extrapolated or corrected before asserting 'sharp and isolated peaks'.

minor comments (3)

[Abstract] The abstract states that 'all configurations' are stable, but the main text discusses only three; a brief enumeration of the full set of configurations considered (and why others were discarded) would improve clarity.
[§2] Notation for the defect (VSiSC) is introduced without an explicit structural diagram in the main text; adding a ball-and-stick figure of the relaxed triplet geometry would aid readers unfamiliar with SiC defect literature.
[§5] The zero-nuclear-spin argument is stated qualitatively; a short table listing natural abundances and nuclear spins of 28Si, 12C, and 32S would make the coherence-time advantage quantitative.

Simulated Author's Rebuttal

2 responses · 0 unresolved

We thank the referee for the positive assessment of our work and the recommendation for minor revision. We address each major comment below and will update the manuscript accordingly.

read point-by-point responses

Referee: [§3.2] §3.2 and Fig. 4: The claim that the optical transitions are 'intense' and suitable for qubit control rests on BSE oscillator strengths, but no quantitative comparison is provided to the known VSi or other SiC defects (e.g., divacancy) whose experimental transition rates are available. Without this benchmark, it is difficult to judge whether the computed rates are competitive.

Authors: We agree that a direct quantitative benchmark would strengthen the assessment of competitiveness. In the revised manuscript we will add a comparison of our computed BSE oscillator strengths and implied transition rates to available experimental and theoretical values for the VSi defect and the divacancy in 4H-SiC, placed in §3.2 near the discussion of Fig. 4. revision: yes
Referee: [§4.1] §4.1, Table II: Supercell-size convergence for the GW quasiparticle levels is shown only for the 4×4×1 cell; the shift between 3×3×1 and 4×4×1 is ~0.2 eV for the triplet defect state. This residual finite-size error could affect the predicted isolation of the levels inside the gap and should be extrapolated or corrected before asserting 'sharp and isolated peaks'.

Authors: We thank the referee for highlighting this point. Although the shift between the two supercells is modest relative to the gap width, we will perform an extrapolation of the GW levels to the infinite-supercell limit (or compute one additional larger cell) and include the corrected values in the revised Table II and §4.1 to rigorously confirm that the defect states remain sharply isolated. revision: yes

Circularity Check

0 steps flagged

No significant circularity

full rationale

The paper's central claims rest on standard first-principles workflows (DFT ground-state relaxations, GW quasiparticle corrections, and Bethe-Salpeter equation optical spectra) applied to candidate defect configurations in 4H-SiC. These methods are benchmarked against established SiC band gaps and known defect levels rather than fitted to the target qubit metrics (triplet ground state, NIR transitions, coherence). No equation reduces the predicted spin-qubit hallmarks to a parameter fit or self-citation chain; the stability, level positions, and transition intensities are computed outputs, not inputs. The derivation is therefore self-contained against external benchmarks and receives the default non-circularity finding.

Axiom & Free-Parameter Ledger

0 free parameters · 1 axioms · 0 invented entities

The work relies on standard first-principles approximations for defect calculations in semiconductors; no additional free parameters or new physical entities are introduced beyond the defect model itself.

axioms (1)

domain assumption Standard DFT, GW, and Bethe-Salpeter approximations accurately describe defect electronic structure and optical excitations in 4H-SiC
Invoked to predict ground-state spin, stability, and excitations from the abstract methodology description.

pith-pipeline@v0.9.0 · 5474 in / 1174 out tokens · 46843 ms · 2026-05-10T10:22:23.990975+00:00 · methodology

discussion (0)

Reference graph

Works this paper leans on

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Gruber, A

A. Gruber, A. Drabenstedt, C. Tietz, L. Fleury, J. Wrachtrup, C. von Borczyskowski, Scanning Confocal Optical Microscopy and Magnetic Resonance on Single Defect Centers, Science 276 2012 (1997)

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Koehl, B

W. Koehl, B. Buckley, F. Heremans, G. Calusine, and D. D. Awschalom, Room temperature coherent control of defect spin qubits in silicon carbide. Nature 479, 84–87 (2011)

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Gottscholl, M

A. Gottscholl, M. Kianinia, V. Soltamov, S. Orlinskii, G. Mamin, C. Bradac, C. Kasper, K. Krambrock, A. Sperlich, M. Toth, I. Aharonovich, and V. Dyakonov, Initialization 16 and read-out of intrinsic spin defects in a van der Waals crystal at room temperature. Nat. Mat. 19, 540 (2020)

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J. R. Reimers, J. Shen, M. Kianinia, C. Bradac, I. Aharonovich, M. J. Ford, and P. Piecuch, Photoluminescence, photophysics, and photochemistry of the 𝑉𝐵 − − defect in hexagonal boron nitride. Phys. Rev. B 102, 144105 (2020)

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Mathur, A

N. Mathur, A. Mukherjee, X. Gao, J. Luo, B. A. McCullian, T. Li, A. N. Vamivakas, and G. D. Fuchs, Excited-state spin-resonance spectroscopy of 𝑉𝐵 − defect centers in hexagonal boron nitride. Nat. Comm. 13, 3233 (2022)

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Stolbov and M

S. Stolbov and M. Alcántara Ortigoza, Aluminum Vacancy/Sulfur Complex in Wurtzite AlN as an Optically Controllable Spin Qubit. Phys. Rev. B 109, L241108 (2024)

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Stolbov and M

S. Stolbov and M. Alcántara Ortigoza, Spin qubit properties of the boron-vacancy/carbon defect in the two-dimensional hexagonal boron nitride. J. Phys.: Condens. Matter 37 385503 (2025)

work page 2025

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Balasubramanian, P

G. Balasubramanian, P. Neumann, D. Twitchen, M. Markham, R. Kolesov, N. Mizuochi, J. Isoya, J. Achard, J. Beck, J. Tissler, V. Jacques, P. R. Hemmer, F. Jelezko, and J. Wrachtrup, Ultralong spin coherence time in isotopically engineered diamond. Nat. Mat. 8, 383 (2009)

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N. T. Son, C. P. Anderson, A. Bourassa, K. C. Miao, C. Babin C, M. Widmann, M. Niethammer, J. U. Hassan, N. Morioka, I. G. Ivanov, F. Kaiser, J. Wrachtrup, and D. D. Awschalom, Developing silicon carbide for quantum spintronics. Appl. Phys. Lett. 116, 190501 (2020)

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Iwamoto, T

S. Iwamoto, T. Shimura, H. Watanabe, and T. Kobayashi, Oxygen-related defects in 4H- SiC from first principles. Appl. Phys. Express 17, 051008 (2024). 17

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S. G. Carter, I. Tathfif, C. Burgess, B. VanMil, S. Debata, and P. Dev, Influence of nitrogen doping and annealing on the silicon vacancy in 4H-SiC. Phys. Rev. B 112, 085209 (2025)

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Qian and J.-H

T. Qian and J.-H. Yanga, First-principles studies of nitrogen doping in 4H-SiC. J. Appl. Phys. 137, 215701 (2025)

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