# Dielectric Environment Sensitivity of Carbon Centers in Hexagonal Boron Nitride

https://mdr.nims.go.jp/datasets/eb5fb797-38b0-422d-8033-c85047bba757

## File

- [Small - 2023 - Badrtdinov - Dielectric Environment Sensitivity of Carbon Centers in Hexagonal Boron Nitride.pdf](https://mdr.nims.go.jp/filesets/727a7a31-591b-41b9-9bd6-d4113c610519/download) ([Detail](https://mdr.nims.go.jp/filesets/727a7a31-591b-41b9-9bd6-d4113c610519.md))

## Id

eb5fb797-38b0-422d-8033-c85047bba757

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2025-02-28T01:14:58.160111Z

## Updated at

2025-02-28T07:30:53.379196Z

## Published at

2025-02-28T07:30:53.477696Z

## Doi



## First published url

https://doi.org/10.1002/smll.202300144

## Date published

2023-06-17

## Recorded date published

2023-10

## Resource type

journal_article

## Manuscript type

vor

## Collection



## Title

- title: Dielectric Environment Sensitivity of Carbon Centers in Hexagonal Boron Nitride
  title_type: original
  lang: en

## Description

- description: A key advantage of utilizing van der Waals materials as defect-hosting
    platforms for quantum applications is the controllable proximity of the defect
    to the surface or the substrate for improved light extraction, enhanced coupling
    with photonic elements, or more sensitive metrology. However, this aspect results
    in a significant challenge for defect identification and characterization, as
    the defect’s optoelectronic properties depend on the specifics of the atomic environment.
    Here we explore the mechanisms by which the environment can influence the properties
    of carbon impurity centres in hexagonal boron nitride (hBN). We compare the optical
    and electronic properties of such defects between bulk-like and few-layer films,
    showing alteration of the zero-phonon line energies, modifications to their phonon
    sidebands, and enhancements of their inhomogeneous broadenings. To disentangle
    the various mechanisms responsible for these changes, including the atomic structure,
    electronic wavefunctions, and dielectric screening environment of the defect center,
    we combine ab-initio calculations based on a density-functional theory with a
    quantum embedding approach. By studying a variety of carbon-based defects embedded
    in monolayer and bulk hBN, we demonstrate that the dominant effect of the change
    in the environment is the screening of the density-density Coulomb interactions
    within and between the defect orbitals. Our comparative analysis of the experimental
    and theoretical findings paves the way for improved identification of defects
    in low- dimensional materials and the development of atomic scale sensors of dielectric
    environments.
  description_type: abstract
  lang: und

## Creator

- name: Danis I. Badrtdinov
  role: author
- name: Carlos Rodriguez‐Fernandez
  role: author
- name: Magdalena Grzeszczyk
  role: author
- name: Zhizhan Qiu
  role: author
- name: Kristina Vaklinova
  role: author
- name: Pengru Huang
  role: author
- name: Alexander Hampel
  role: author
- name: Kenji Watanabe
  role: author
  orcid: https://orcid.org/0000-0003-3701-8119
  organization: National Institute for Materials Science
  ror: https://ror.org/026v1ze26
- name: Takashi Taniguchi
  role: author
  orcid: https://orcid.org/0000-0002-1467-3105
  organization: National Institute for Materials Science
  ror: https://ror.org/026v1ze26
- name: Lu Jiong
  role: author
- name: Marek Potemski
  role: author
- name: Cyrus E. Dreyer
  role: author
- name: Maciej Koperski
  role: author
- name: Malte Rösner
  role: author

## Contact agent



## Publisher

organization: Wiley

## Managing organization



## Keyword

- subject: Van-der-Waals materials
  schema: not_defined
- subject: defect-hosting platforms
  schema: not_defined
- subject: carbon impurity centers
  schema: not_defined

## Rights

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

## Other identifier(s)



## Data origin



## Embargo



## Journal

- title: Small
  issn: '16136810'
  volume: '19'
  issue: '41'
  article_number: '2300144'

## Conference



## Related item



## Funding

- identifier: '895369'
  funder_name: H2020 European Research Council
- identifier: 854843‐FASTCORR
  funder_name: H2020 European Research Council
- identifier: DMR‐2237674
  funder_name: National Science Foundation

## Instrument



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## Specimen



## Chemical composition



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## Fileset

- id: 727a7a31-591b-41b9-9bd6-d4113c610519
  filename: Small - 2023 - Badrtdinov - Dielectric Environment Sensitivity of Carbon
    Centers in Hexagonal Boron Nitride.pdf
  content_type: application/pdf
  size: 2742843
  md5: 00ceedbe0446701f1bf527d4b1b762aa

## Thumbnail

fileset_id: 727a7a31-591b-41b9-9bd6-d4113c610519
filename: Small - 2023 - Badrtdinov - Dielectric Environment Sensitivity of Carbon
  Centers in Hexagonal Boron Nitride.pdf