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Description:

iamond color centers represent distinctive solid-state spin systems with unique spintronic and optical properties, making them promising candidates for applications in nanoscale quantum sensors, single-photon sources, and quantum information. In this study, density functional theory is employed to investigate the potential of the beryllium-vacancy (BeV) color center in diamonds, focusing on its spintronic and optical properties. The formation energy of BeV in different charge states suggests that BeV2−, BeV−, BeV0 can form in diamond. The geometry optimization of these structures reveals that all possess symmetry. However, the calculations of electron spin occupation shows that only BeV2− possesses a stable spin-triplet ground state, which is located deeply inside the bandgap of pristine diamond lattice. The optical transitions and spin flipping mechanisms of BeV2− are simulatively studied, revealing a prominent zero-phonon line (ZPL) at 576 nm, well within the visible light range. These calculations demonstrate that BeV2− is a potential candidate for color center.

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• In Copyright
  

Keyword: Diamond, quantum

Date published: 2025-07-23

Publisher: Elsevier BV

Journal:

• Diamond and Related Materials (ISSN: 09259635) vol. 158 112645

Funding:

Manuscript type: Author's version (Submitted manuscript)

MDR DOI: https://doi.org/10.48505/nims.5811

First published URL: https://doi.org/10.1016/j.diamond.2025.112645

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Updated at: 2025-10-21 16:06:23 +0900

Published on MDR: 2025-10-21 15:43:33 +0900