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

https://mdr.nims.go.jp/datasets/9d2abef9-8fb5-496d-911d-6b81aa1cf8df

## File

- [data.zip](https://mdr.nims.go.jp/filesets/9b2d38fd-e9b7-43d6-a13d-75e90905f301/download) ([Detail](https://mdr.nims.go.jp/filesets/9b2d38fd-e9b7-43d6-a13d-75e90905f301.md))

## Id

9d2abef9-8fb5-496d-911d-6b81aa1cf8df

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2026-06-22T02:07:23.530643Z

## Updated at

2026-06-23T02:40:32.091236Z

## Published at

2026-08-03T01:28:58.712693Z

## Doi

https://doi.org/10.48505/nims.6358

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## Resource type

dataset

## Manuscript type

na

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## 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 non-zero electron-spin ground state in this platform, in addition to the prominent
    T-center. In this work, we carry out first-principles calculations to identify
    the possible atomic structures originating 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 atoms. 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

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## Publisher

organization: National Institute for Materials Science

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## Keyword

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

## Rights

- identifier: https://creativecommons.org/licenses/by/4.0/

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## Data origin

- data_origin_type: other

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## Journal

- title: PHYSICAL REVIEW B

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## Fileset

- id: 9b2d38fd-e9b7-43d6-a13d-75e90905f301
  filename: data.zip
  content_type: application/zip
  size: 158094617
  md5: 04bdbb8776dc100804b2ceef7628a82f

## Thumbnail