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arXiv:2509.00443

The Group-IV-Vacancy Color Center in Diamond

Fenglei Gu

Published Aug 30, 2025• 0 citations
arXivHTMLPDF

Abstract

Group-IV vacancy (G4V, or XV, where X = Si, Ge, Sn, Pb) color centers constitute a novel and promising class of defects in diamonds. This chapter reviews and refines the theoretical models for the XV systems, encompassing the intrinsic interactions, including spin-orbit coupling and electron-phonon interactions, and the external interactions involving strain, electric, light, and magnetic fields. Based on the refined model, we predict their properties, explain the experimental data, and suggest follow-up experiments. This article established a solid foundation for controlling the XV system, thus paving the way for quantum information processing.

DOI
10.48550/arxiv.2509.00443

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Group-IV vacancy (G4V, or XV, where X = Si, Ge, Sn, Pb) color centers constitute a novel and promising class of defects in diamonds. This chapter reviews and refines the theoretical models for the XV systems, encompassing the intrinsic interactions, including spin-orbit coupling and electron-phonon interactions, and the external interactions involving strain, electric, light, and magnetic fields. Based on the refined model, we predict their properties, explain the experimental data, and suggest follow-up experiments. This article established a solid foundation for controlling the XV system, thus paving the way for quantum information processing.
Color centers in diamonds have emerged as a promising candidate for quantum information and quantum computing applications. Compared to the well-known and widely studied nitrogen-vacancy ${\mathrm{N}}_{\mathrm{C}}\text{\ensuremath{-}}{\mathrm{V}}_{\mathrm{C}}$ (NV) color center with C3v{C}_{3v}C3v​ symmetry, the group-IV vacancy color centers ${\mathrm{V}}_{\mathrm{C}}\text{\ensuremath{-}}X\text{\ensuremath{-}}{\mathrm{V}}_{\mathrm{C}}$ (XV, X=SiX=\mathrm{Si}X=Si, Ge, Sn, Pb), exhibit structures with the D3d{D}_{3d}D3d​ symmetry, which give rise to more stable coherent optical transitions for the zero-phonon line (ZPL) due to its inversion symmetry. Moreover, it is experimentally found that the ZPL peak of XV centers increases from Si to Sn to Ge to Pb, i.e., it does not vary monotonically with the atomic numbers. So far, the physical origin of the unusual local structures and the abnormal trend of ZPL of the XV centers are not well understood. In this paper, based on density-functional theory calculations and symmetry analysis, we demonstrate that the large size of the X atoms plays a dominant role in moving the X atoms away from the substitution site to the bond-center site between the two carbon vacancies to form the D3d{D}_{3d}D3d​ structure that can effectively reduce the local strain energy. Meanwhile, we find that the abnormal trends of ZPL of the XV centers derive from a competition of the $p\ensuremath{-}p$ coupling and $p\ensuremath{-}d$ coupling between X atoms and the divacancy based on the band-coupling mechanism. Our study, therefore, provides insights into the origin of the abnormal trends of ZPL and the local structure of XV centers in diamonds.
Experiments with the negatively charged nitrogen vacancy (NV−V^-V−) in diamond highlight this defect's promise for coherent storage of quantum information. They have also spurred investigations of other color centers in diamond formed by defects that consist of Group IV element (Si, Ge, Sn, Pb) and vacancies which have different atomic structure than the NV−V^-V− center. To date, these other color centers have not exhibited coherence quite as impressive as that of the NV−V^-V− center. Spectral diffusion and the low Debye-Waller factor are important limitations of the NV−V^-V− center that make investigation of the other color centers necessary to advance the field. In this work we use density-functional theory (DFT) to study the thermodynamics and kinetics associated with the NVVV, SiVVV, GeVVV, SnVVV and PbVVV color centers in diamond. We find agreement between our theoretical calculations and the charge state of various color centers as observed in intrinsic diamond. We determine the Fermi level values that enhance the production of isolated color centers, which may lead to longer coherence times than their present values.
Color centers in diamond have emerged as leading solid-state ``artificial atoms'' for a range of quantum technologies, from quantum sensing to quantum networks. Concerted research activities are now underway to identify new color centers that combine stable spin and optical properties of the nitrogen vacancy (${\mathrm{NV}}^{\ensuremath{-}}$) with the spectral stability of the silicon vacancy (${\mathrm{SiV}}^{\ensuremath{-}}$) centers in diamond, with recent research identifying other group-IV color centers with superior properties. In this paper, we investigate a class of diamond quantum emitters from first principles, the group-III color centers, which we show to be thermodynamically stable in a spin-1, electric-field-insensitive structure. From ab initio electronic structure methods, we characterize the product Jahn-Teller (pJT) effect present in the excited-state manifold of these group-III color centers, where we capture symmetry-breaking distortions associated with strong electron-phonon coupling. These predictions can guide experimental identification of group-III vacancy centers and their use in applications in quantum information science and technology.
Group-IV color centers in diamond (SiV, GeV, SnV) have emerged as leading solid-state spin-photon interfaces for quantum information processing applications. However, these qubits require cryogenic temperatures to achieve high fidelity operation due to interactions with the thermal phonon bath. In this work, we: (i) derive a detailed model of the decoherence from first-order acoustic phonon processes acting on the spin-orbit fine structure of these color centers; (ii) demonstrate agreement of the model's predicted coherence times with previous measurements; (iii) identify regimes to suppress phonon-mediated decoherence by changing magnetic-field and strain bias to allow higher temperature operation. This methodology enables prediction of decoherence processes in other color centers and solid-state qubit systems coupled to a thermal bath via a parasitic two-level system. By experiment-anchored decoherence models, we facilitate optimizing qubit coherence for specific applications and devices.
The negatively charged silicon vacancy (SiV) color center in diamond has recently proven its suitability for bright and stable single photon emission. However, its electronic structure so far has remained elusive. We here explore the electronic structure by exposing single SiV defects to a magnetic field where the Zeeman effect lifts the degeneracy of magnetic sublevels. The similar responses of single centers and a SiV ensemble in a low strain reference sample prove our ability to fabricate almost perfect single SiVs, revealing the true nature of the defect's electronic properties. We model the electronic states using a group-theoretical approach yielding a good agreement with the experimental observations. Furthermore, the model correctly predicts polarization measurements on single SiV centers and explains recently discovered spin selective excitation of SiV defects.
Diamond photonics is an ever-growing field of research driven by the prospects of harnessing diamond and its colour centres as suitable hardware for solid-state quantum applications. The last two decades have seen the field shaped by the nitrogen-vacancy (NV) centre with both breakthrough fundamental physics demonstrations and practical realizations. Recently however, an entire suite of other diamond defects has emerged-group IV colour centres-namely the Si-, Ge-, Sn- and Pb-vacancies. In this perspective, we highlight the leading techniques for engineering and characterizing these diamond defects, discuss the current state-of-the-art group IV-based devices and provide an outlook of the future directions the field is taking towards the realisation of solid-state quantum photonics with diamond.