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Journal of the American Chemical Society

Chemical Control of Zero-Phonon Line Wavelength in Diamond Color Centers for Telecom-Band Emission

Chen Qiu, Han‐Pu Liang, Songyuan Geng, Ying Chen, Xiao-Lan Yan, Hui‐Xiong Deng, Su‐Huai Wei

Published Mar 18, 2026• 2 citations
Publisher

Abstract

Solid-state color centers in diamond are promising candidates for quantum communication, yet the absence of intrinsic emitters operating in the telecom band has remained a fundamental bottleneck for scalable fiber-based quantum networks compatible with the existing optical fiber infrastructure. Here, by combining first-principles calculations with group-theoretical analysis, we establish a general chemical design rule that links the chemical nature of substitutional impurities to the zero-phonon line (ZPL) wavelengths of vacancy-impurity-vacancy centers in diamond. This framework shows that impurity atomic size and orbital energies act together to tune the ZPL. Specifically, heavy elements with fully filled d orbitals yielding shorter-wavelength emission, while lighter elements lacking occupied d orbitals, generate longer-wavelengths. Guided by this principle, we identify the negatively charged vacancy-magnesium-vacancy (MgV3−) center as an ideal telecom-band emitter at 1448 nm, exhibiting outstanding optical coherence, minimal electron−phonon coupling, and a remarkably high Debye−Waller factor of 94.1%. These results provide not only a long-sought candidate for fiber-compatible quantum emitters but also a transferable design paradigm for tailoring optical transitions in wide-bandgap hosts, paving the way for material discovery in solid-state quantum technologies.

DOI
10.1021/jacs.6c02983

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Solid-state color centers in diamond are promising candidates for quantum communication, yet the absence of intrinsic emitters operating in the telecom band has remained a fundamental bottleneck for scalable fiber-based quantum networks compatible with the existing optical fiber infrastructure. Here, by combining first-principles calculations with group-theoretical analysis, we establish a general chemical design rule that links the chemical nature of substitutional impurities to the zero-phonon line (ZPL) wavelengths of vacancy-impurity-vacancy centers in diamond. This framework shows that impurity atomic size and orbital energies act together to tune the ZPL. Specifically, heavy elements with fully filled d orbitals yielding shorter-wavelength emission, while lighter elements lacking occupied d orbitals, generate longer-wavelengths. Guided by this principle, we identify the negatively charged vacancy-magnesium-vacancy (MgV3−) center as an ideal telecom-band emitter at 1448 nm, exhibiting outstanding optical coherence, minimal electron−phonon coupling, and a remarkably high Debye−Waller factor of 94.1%. These results provide not only a long-sought candidate for fiber-compatible quantum emitters but also a transferable design paradigm for tailoring optical transitions in wide-bandgap hosts, paving the way for material discovery in solid-state quantum technologies.
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.
Color centers in diamond are promising platforms for quantum technologies. Most color centers in diamond discovered thus far emit in the visible or near-infrared wavelength range, which are incompatible with long-distance fiber communication and unfavorable for imaging in biological tissues. Here, we report the experimental observation of a new color center that emits in the telecom O-band, which we observe in silicon-doped bulk single crystal diamonds and microdiamonds. Combining absorption and photoluminescence measurements, we identify a zero-phonon line at 1221 nm and phonon replicas separated by 42 meV. Using transient absorption spectroscopy, we measure an excited state lifetime of around 270 ps and observe a long-lived baseline that may arise from intersystem crossing to another spin manifold.
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.
The negatively charged nitrogen-vacancy (N-V(-)) color center in diamond is an important solid-state single photon source for applications to quantum communication and distributed quantum computation. Its full usefulness relies on sufficient radiative emission of the optical photons which requires realizable control to enhance emission into the zero-phonon line (ZPL) but until now is still a challenge. Detailed understanding of the associated excitation process would be of essential importance for such objective. Here we report a theoretical work that probes the spin-conserving optical excitation of the N-V(-) center. Using density-functional-theory (DFT) calculations, we find that the ZPL and the phonon-side band (PSB) depend sensitively on the axial strain of the system. Besides, we find a relatively small PSB appearing at about 100 GPa in the emission spectrum at low temperatures, which provides a means to enhance the coherent emission of the N-V(-) center in quantum optical networks.
The silicon-vacancy (SiV) color center in diamond is a solid-state single photon emitter and spin quantum bit suited as a component in quantum devices. Here, we show that SiV centers in nanodiamonds exhibit a strongly inhomogeneous distribution with regard to the center wavelengths and linewidths of the zero-phonon-line (ZPL) emission at room temperature. We find that the SiV centers separate in two clusters: one group exhibits ZPLs with center wavelengths within a narrow range ≈730–742 nm and broad linewidths between 5 and 17 nm, whereas the second group comprises a very broad distribution of center wavelengths between 715 and 835 nm, but narrow linewidths from below 1 up to 4 nm. Supported by ab initio Kohn–Sham density functional theory calculations we show that the ZPL shifts of the first group are consistently explained by strain in the diamond lattice. Further, we suggest, that the second group showing the strongly inhomogeneous distribution of center wavelengths might be comprised of a new class of silicon-related defects. Whereas single photon emission is demonstrated for defect centers of both clusters, we show that emitters from different clusters show different spectroscopic features such as variations of the phonon sideband spectra and different blinking dynamics.
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.