First-principles insights into the atomic structure of carbon-nitrogen-oxygen complex color centers in silicon

UDVARHELYI Peter

doi:10.1103/dnv9-dclq

ジャーナル論文 First-principles insights into the atomic structure of carbon-nitrogen-oxygen complex color centers in silicon

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UDVARHELYI Peter. First-principles insights into the atomic structure of carbon-nitrogen-oxygen complex color centers in silicon. Physical Review B. 2026, 114 (11), . https://doi.org/10.1103/dnv9-dclq

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Spin-active color centers are the basis of solid-state defect systems utilized in quantum technologies. Although silicon is an emerging host material for quantum defects, there is an urgent need to characterize color centers with a nonzero electron-spin ground state in this platform, in addition to the prominent T center. In this work, we perform first-principles calculations to identify the possible atomic structures compatible with the experimentally observed N-line series in silicon. We propose that the core structure of the N1 center consists of a neighboring carbon and nitrogen interstitial pair. Furthermore, we predict that more complex defects involving self-interstitial and interstitial oxygen atoms are feasible candidates for the further lines in the series. As all of these color centers are isoelectronic to the T center, they provide a family of alternative spin qubits with emission near the low-energy telecommunication bands.

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