# Point defects in BaSi2 identified and analyzed by electron paramagnetic resonance, photoluminescence and density functional theory

https://mdr.nims.go.jp/datasets/8380ca89-5241-4d57-9ef0-dbadd184786e

## File

- [BaSi2_point_defects_Sato_AM278.pdf](https://mdr.nims.go.jp/filesets/d9c011a4-ba24-4502-8758-1eb39ea38049/download) ([Detail](https://mdr.nims.go.jp/filesets/d9c011a4-ba24-4502-8758-1eb39ea38049.md))

## Id

8380ca89-5241-4d57-9ef0-dbadd184786e

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2024-08-20T03:47:31.628027Z

## Updated at

2024-08-26T03:30:40.738824Z

## Published at

2024-08-26T03:30:40.855874Z

## Doi



## First published url

https://doi.org/10.1016/j.actamat.2024.120230

## Date published

2024-07-29

## Recorded date published

2024-10

## Resource type

journal_article

## Manuscript type

vor

## Collection



## Title

- title: Point defects in BaSi2 identified and analyzed by electron paramagnetic resonance,
    photoluminescence and density functional theory
  title_type: original
  lang: en

## Description

- description: Barium disilicide is a semiconductor with promising photovoltaic properties.
    A good understanding of its defects is mandatory to build efficient devices. For
    the first time, we systematically studied such defects in a series of Barium disilicide
    samples synthetized in Barium rich and Silicon rich conditions by a combination
    of Electron Paramagnetic Resonance (EPR), Photoluminescence (PL) and DFT. We characterised
    up to 5 paramagnetic defects centres and up to 3 PL centres. We were able to identify
    at least two to three of them. More importantly, we showed that complex defects
    involving a silicon vacancy or a silicon interstitial in interaction with a nearby
    oxygen atom are mandatory to successfully understand our data. These complex oxygenated
    defects form spontaneously and are very stable. Their presence rationalises previous
    experiments reported in the literature, in particular the increase of photoresponse
    upon hydrogen passivation.
  description_type: abstract
  lang: und

## Creator

- name: Takuma Sato
  role: author
- name: Jean-Marie Mouesca
  role: author
- name: Anne-Laure Barra
  role: author
- name: Didier Gourier
  role: author
- name: Motoharu Imai
  role: author
  orcid: https://orcid.org/0000-0002-5848-113X
  organization: National Institute for Materials Science
  ror: https://ror.org/026v1ze26
- name: Takashi Suemasu
  role: author
- name: Serge Gambarelli
  role: author

## Contact agent



## Publisher

organization: Elsevier BV

## Managing organization



## Keyword

- subject: silicide
  schema: not_defined
- subject: semiconductor
  schema: not_defined
- subject: point defects
  schema: not_defined
- subject: electron paramagnetic resonance
  schema: not_defined
- subject: density functional theory
  schema: not_defined

## Rights

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

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo



## Journal

- title: ACTA MATERIALIA
  issn: '13596454'
  volume: '278'
  article_number: '120230'

## Conference



## Related item



## Funding

- identifier: JP16K06713
  funder_name: JSPS
  description: 科研費
- identifier: JP17K18865
  funder_name: JSPS
  description: 科研費
- identifier: JP18H03767
  funder_name: JSPS
  description: 科研費
- identifier: JP22H00268
  funder_name: JSPS
  description: 科研費

## 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: d9c011a4-ba24-4502-8758-1eb39ea38049
  filename: BaSi2_point_defects_Sato_AM278.pdf
  content_type: application/pdf
  size: 4255455
  md5: 92b3c335a83580808714c97f5adfc27a

## Thumbnail

fileset_id: d9c011a4-ba24-4502-8758-1eb39ea38049
filename: BaSi2_point_defects_Sato_AM278.pdf