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

https://mdr.nims.go.jp/datasets/d52f00a2-7e62-460b-9a9e-49073b3d93d7

## File

- [main.pdf](https://mdr.nims.go.jp/filesets/e942db3d-3a86-4253-8801-e7523cf4e752/download) ([Detail](https://mdr.nims.go.jp/filesets/e942db3d-3a86-4253-8801-e7523cf4e752.md))

## Id

d52f00a2-7e62-460b-9a9e-49073b3d93d7

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2026-08-19T05:44:04.141133Z

## Updated at

2026-08-19T07:33:36.266458Z

## Published at

2026-08-19T23:27:28.414912Z

## Doi

https://doi.org/10.48505/nims.6470

## First published url

https://doi.org/10.1103/dnv9-dclq

## Date published

2026-08-18

## Recorded date published

2026-8

## Resource type

journal_article

## Manuscript type

accepted_manuscript

## Collection



## Title

- title: First-principles insights into the atomic structure of carbon-nitrogen-oxygen
    complex color centers in silicon
  title_type: original
  lang: en

## Description

- description: 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.
  description_type: abstract
  lang: eng

## Creator

- name: UDVARHELYI Peter
  role: author
  orcid: https://orcid.org/0000-0002-7073-1664
  organization: National Institute for Materials Science
  department: International Center for Young Scientists

## Contact agent



## Publisher

organization: American Physical Society (APS)

## Managing organization



## Keyword

- subject: color center
  schema: not_defined
- subject: quantum defect
  schema: not_defined
- subject: first-principles calculation
  schema: not_defined

## Rights

- description: " ©2026 American Physical Society"
  identifier: http://rightsstatements.org/vocab/InC/1.0/

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo



## Journal

- title: Physical Review B
  issn: '24699950'
  volume: '114'
  issue: '11'

## Conference



## Related item

- identifier: https://doi.org/10.48505/nims.6358
  identifier_type: DOI
  relation_type: is_supplemented_by
  related_item_type: dataset

## Funding

- funder_name: Institute of Laser Engineering, Osaka University
- funder_name: National Institute for Materials Science

## Instrument



## Instrument operator



## Instrument managing organization



## Measurement method



## Specimen



## Chemical composition



## Structure for specimen



## Structural feature for specimen



## Specific property for specimen



## Process for specimen treatment



## Computational method



## Energy level/transition state



## Software



## Custom property



## Fileset

- id: e942db3d-3a86-4253-8801-e7523cf4e752
  filename: main.pdf
  content_type: application/pdf
  size: 10815250
  md5: ebee4815a7f123e70810a1317853429c

## Thumbnail

fileset_id: e942db3d-3a86-4253-8801-e7523cf4e752
filename: main.pdf