# Effectiveness of fluorine termination at nitrogen vacancies inside gallium nitride crystals based on first-principles calculations

https://mdr.nims.go.jp/datasets/798dbb5d-2857-4a03-8944-6b123db49dce

## File

- [JAP_submit.pdf](https://mdr.nims.go.jp/filesets/9d713e10-a556-43f1-965b-0ece326566d6/download) ([Detail](https://mdr.nims.go.jp/filesets/9d713e10-a556-43f1-965b-0ece326566d6.md))
- [SUPPLEMENTARY_MATERIAL.pdf](https://mdr.nims.go.jp/filesets/857ee169-33cf-4976-85ed-695125d5f47b/download) ([Detail](https://mdr.nims.go.jp/filesets/857ee169-33cf-4976-85ed-695125d5f47b.md))

## Id

798dbb5d-2857-4a03-8944-6b123db49dce

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2026-04-02T06:16:45.298371Z

## Updated at

2026-04-03T01:13:47.313314Z

## Published at

2026-04-03T03:26:41.832338Z

## Doi

https://doi.org/10.48505/nims.6245

## First published url

https://doi.org/10.1063/5.0303385

## Date published

2026-02-28

## Recorded date published

2026-2-28

## Resource type

journal_article

## Manuscript type

authors_original

## Collection



## Title

- title: Effectiveness of fluorine termination at nitrogen vacancies inside gallium
    nitride crystals based on first-principles calculations
  title_type: original
  lang: en

## Description

- description: Nitrogen (N) vacancies inside gallium nitride (GaN) crystals can scatter
    carriers and degrade the performance of GaN-based devices. Hydrogen (H) termination
    is an effective approach for eliminating defect levels in Si crystals but is less
    effective for GaN because the latter requires higher processing temperatures,
    which causes H to desorb more easily. Fluorine (F) is a potential alternative
    to H owing to its high chemical reactivity and small atomic radius. In this study,
    first-principles calculations were used to investigate the effectiveness of F
    termination of N vacancies in GaN crystals. The calculated density of states and
    band dispersion diagram indicated that F termination eliminated defect states
    near the conduction band edge, and electronic states near the band edges became
    similar to those of intrinsic GaN. These effects were attributed to the bonding
    between F and Ga dangling bonds. In contrast, while H termination also results
    in bonding between H and Ga dangling bonds, the bonding states remain near the
    band edges within the bandgap, so defect levels are not eliminated as effectively
    as with F termination. These results were attributed to the larger energy difference
    between the bonding and antibonding states for Ga–F bonds than for Ga–H bonds.
    These results suggest that F termination can eliminate defect levels caused by
    N vacancies inside GaN crystals and improve the performance of GaN-based devices.
  description_type: abstract
  lang: und

## Creator

- name: Yuki Fujishiro
  role: author
  orcid: https://orcid.org/0009-0006-7436-2911
- name: Tomoe Yayama
  role: author
  orcid: https://orcid.org/0000-0002-5708-8723
- name: Takahiro Nagata
  role: author
  orcid: https://orcid.org/0000-0002-8591-2943
- name: Toyohiro Chikyow
  role: author
  orcid: https://orcid.org/0000-0003-3860-4806
- name: Fumiko Akagi
  role: author
  orcid: https://orcid.org/0000-0003-4934-8465

## Contact agent



## Publisher

organization: AIP Publishing

## Managing organization



## Keyword

- subject: Gallium nitride
  schema: not_defined
- subject: First-principles calculations
  schema: not_defined
- subject: Fluorine termination
  schema: not_defined
- subject: Nitrogen vacancies
  schema: not_defined

## Rights

- description: 'This article may be downloaded for personal use only. Any other use
    requires prior permission of the author and AIP Publishing. This article appeared
    in Yuki Fujishiro, Tomoe Yayama, Takahiro Nagata, Toyohiro Chikyow, Fumiko Akagi;
    Effectiveness of fluorine termination at nitrogen vacancies inside gallium nitride
    crystals based on first-principles calculations. J. Appl. Phys. 28 February 2026;
    139 (8): 085703 and may be found at https://doi.org/10.1063/5.0303385.'
  identifier: http://rightsstatements.org/vocab/InC/1.0/

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo



## Journal

- title: Journal of Applied Physics
  issn: '00218979'
  volume: '139'
  issue: '8'
  article_number: '085703'

## Conference



## Related item



## Funding

- identifier: 25K08496
  funder_name: Japan Society for the Promotion of Science
- identifier: hp250045
  funder_name: High Performance Computing Infrastructure

## 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: 9d713e10-a556-43f1-965b-0ece326566d6
  filename: JAP_submit.pdf
  content_type: application/pdf
  size: 1297646
  md5: e820b979e05d0d67cb7a9c4e07a5282a
- id: 857ee169-33cf-4976-85ed-695125d5f47b
  filename: SUPPLEMENTARY_MATERIAL.pdf
  content_type: application/pdf
  size: 566432
  md5: fc80980d8f209e7c55dc76316155ff3f

## Thumbnail

fileset_id: 9d713e10-a556-43f1-965b-0ece326566d6
filename: JAP_submit.pdf