2020/06/21 by Marcin Roland Zemła, Kamil Czelej, Paulina Kamińska +2
Chemistry · Earth and Planetary Sciences · Materials Science · Physics and Astronomy · #Atom (system on chip) #Atomic physics #Band gap #Chemistry #Computational chemistry #Condensed matter physics #Density functional theory #Diamond #Diamond and Carbon-based Materials Research #Electronic structure #Force Microscopy Techniques and Applications #High-pressure geophysics and materials #Materials science #Nitrogen-vacancy center #Optoelectronics #Phonon #Physics #Silicon #Vacancy defect #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevb.102.115102
published as Phys. Rev. B 102, 115102 (2020) · 12 pages, 9 figures, 2 tables
arxiv created 2020/06/21 · openalex publication_date 2020/09/01 · arxiv updated 2020/09/09 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/06
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∼1530\phantom\rule0.28em0exnm, which falls within the C band of telecom wavelengths and its paramagnetic nature. In addition, the optical transition associated with the 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.