# Structural analysis of Si-doped amorphous In2O3 based on quantum beam measurements and computer simulations

https://mdr.nims.go.jp/datasets/d1be2400-1336-4308-87e8-0c42d354ee62

## File

- [s41598-025-20384-0.pdf](https://mdr.nims.go.jp/filesets/53f24b47-5b48-4cef-b770-c0a382872487/download) ([Detail](https://mdr.nims.go.jp/filesets/53f24b47-5b48-4cef-b770-c0a382872487.md))

## Id

d1be2400-1336-4308-87e8-0c42d354ee62

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2025-10-22T01:52:32.114851Z

## Updated at

2025-10-23T23:30:19.061229Z

## Published at

2025-10-23T23:18:42.715005Z

## Doi



## First published url

https://doi.org/10.1038/s41598-025-20384-0

## Date published

2025-10-21

## Recorded date published



## Resource type

journal_article

## Manuscript type

vor

## Collection



## Title

- title: Structural analysis of Si-doped amorphous In2O3 based on quantum beam measurements
    and computer simulations
  title_type: original
  lang: en

## Description

- description: The structural properties and thermal stability of Si-doped amorphous
    indium oxide (ISO) were investigated via experimental characterization and computational
    modeling techniques. The total structure factors, S(Q), and reduced pair distribution
    functions, G(r), were calculated for both annealed and pristine ISO samples, revealing
    the distinct structural features induced by Si doping and thermal treatment. Although
    the pristine ISO samples exhibited hollow patterns indicative of an amorphous
    structure, annealing at 600°C led to pronounced Bragg peaks, suggesting that the
    sample was crystallized. However, an ISO with a higher Si content (20 at.%) retained
    its amorphous structure even after annealing, highlighting the role of Si-doping
    in enhancing the thermal stability. Classical molecular dynamics–reverse Monte
    Carlo simulations were employed to elucidate the structure of pristine ISO samples,
    revealing good agreement with the experimental data. Furthermore, the partial
    structure factors, Sij(Q), and partial pair distribution functions, gij(r) demonstrate
    the influence of Si doping on atomic correlations and density changes in the ISO.
    Polyhedral connectivity analysis suggests that the fraction changes of edge sharing
    due to Si doping affect the thermal stability of ISO and that SiO4 tetrahedra
    play a crucial role in inhibiting crystallization.
  description_type: abstract
  lang: und

## Creator

- name: Yuta Shuseki
  role: author
- name: Akihiko Fujiwara
  role: author
- name: Nobuhiko Mitoma
  role: author
- name: Takio Kizu
  role: author
- name: Toshihide Nabatame
  role: author
  orcid: https://orcid.org/0000-0002-5973-0230
- name: Kazuhito Tsukagoshi
  role: author
  orcid: https://orcid.org/0000-0001-9710-2692
- name: Yohei Onodera
  role: author
  orcid: https://orcid.org/0000-0002-3080-6991
- name: Atsunobu Masuno
  role: author
- name: Koji Ohara
  role: author
- name: Shinji Kohara
  role: author
  orcid: https://orcid.org/0000-0001-9596-2680

## Contact agent



## Publisher

organization: Springer Science and Business Media LLC

## Managing organization



## Keyword

- subject: Amorphous indium oxide,
  schema: not_defined
- subject: X-ray diffraction
  schema: not_defined
- subject: Molecular dynamics simulation
  schema: not_defined
- subject: Reverse Monte Carlo
  schema: not_defined
- subject: Topological analysis
  schema: not_defined
- subject: Thermal stability
  schema: not_defined

## Rights

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

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo



## Journal

- title: Scientific Reports
  issn: '20452322'
  volume: '15'
  issue: '1'
  article_number: '36662'

## Conference



## Related item



## Funding

- identifier: 24K17502
  funder_name: Japan Society for the Promotion of 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: 53f24b47-5b48-4cef-b770-c0a382872487
  filename: s41598-025-20384-0.pdf
  content_type: application/pdf
  size: 2593237
  md5: 7b8e0fc28a5cc18f8bb7837bb97ed421

## Thumbnail

fileset_id: 53f24b47-5b48-4cef-b770-c0a382872487
filename: s41598-025-20384-0.pdf