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arXiv · 2610.39713

I$_4$ complex acting as near-infrared emitter with a quantum memory in silicon

Miaomiao Han·Song Li·Gergő Thiering·Thomas Frauenheim·Peter Deák·Bing Huang·Adam Gali
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Abstract

Silicon color centers emitting in the near infrared offer a route to spin--photon interfaces compatible with mature complementary metal--oxide--semiconductor fabrication. A key unresolved candidate is the X-line at 1039.7 meV in the photoluminescence (PL) spectrum, long attributed to a complex of four self-interstitials (I$_4$), yet whose microscopic structure and spin properties have remained controversial and uncharacterized at a predictive level. Using hybrid-functional (HSE06) density functional theory, we unambiguously establish the bare I$_4$ complex as the origin of the X-line: our calculations quantitatively reproduce the zero-phonon line, the complete phonon sideband structure---identifying the prominent secondary peaks as one- and two-phonon replicas of strongly coupled quasi-local modes---and the EPR hyperfine constants. The charge transition level is found at VBM$+$0.08~eV, conclusively ruling out the previously proposed association with the B3 EPR center and its correlated deep donor level. Most significantly, we identify a metastable spin-1 triplet excited state separated from the singlet by $\sim$1.6~meV, consistent with the NL51 EPR signal. The $D_{2d}$ symmetry of the defect suppresses intersystem crossing and phosphorescence by first-order spin--orbit coupling, implying an exceptionally long spin--lattice relaxation time. Combined with a spectrally resolvable zero-field splitting and near-infrared emission, the triplet state of the I$_4$ complex constitutes a viable spin quantum memory intrinsic to silicon.

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Miaomiao Han, Song Li, Gergő Thiering, Thomas Frauenheim, Peter Deák, Bing Huang, Adam Gali. 2026-10-29. I$_4$ complex acting as near-infrared emitter with a quantum memory in silicon. https://arxiv.org/abs/2610.39713

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