# Effect of Ca substitution on crystal structure and band gap of solar cell material BaSi2

https://mdr.nims.go.jp/datasets/01e8d78e-d114-45a7-9193-3a929a0eef3c

## File

- [BaCaSi4_revised_240723.pdf](https://mdr.nims.go.jp/filesets/5e827891-b9f7-4d63-af3a-3c6b63ce8551/download) ([Detail](https://mdr.nims.go.jp/filesets/5e827891-b9f7-4d63-af3a-3c6b63ce8551.md))

## Id

01e8d78e-d114-45a7-9193-3a929a0eef3c

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2024-07-23T02:09:06.064275Z

## Updated at

2026-01-05T23:30:34.491531Z

## Published at

2026-01-05T23:19:10.222178Z

## Doi

https://doi.org/10.48505/nims.4601

## First published url

https://doi.org/10.1016/j.jssc.2024.124549

## Date published

2024-01-06

## Recorded date published

2024-3

## Resource type

journal_article

## Manuscript type

accepted_manuscript

## Collection



## Title

- title: Effect of Ca substitution on crystal structure and band gap of solar cell
    material BaSi2
  title_type: original
  lang: en

## Description

- description: 'To ameliorate the potential of a promising solar cell material BaSi2,
    the effects of substituting Ba with Ca atoms on the crystal structure and band
    gap Eg of BaSi2, were investigated both experimentally and computationally. The
    solid-solution limit of the Ca atoms in BaSi2 was approximately 2.3 at.%. Single-crystal
    X-ray diffraction analysis of Ba1−xCaxSi2 (0.025 ≤ x ≤ 0.072) revealed that the
    unit cell volume decreases with Ca content x, and the Ba atoms at the A1 crystallographic
    site are preferentially substituted by Ca atoms. Diffuse reflectance measurements
    indicated that Eg decreases with x (1.24 eV at x = 0 and 1.17 eV at x = 0.07).
    The density functional theory calculations demonstrate that the experimentally
    observed decrease in Eg by Ca substitution can be explained qualitatively by the
    combination of the substitution of Ca atoms in the unit cell volume of BaSi2 and
    the volume reduction. '
  description_type: abstract
  lang: und

## Creator

- 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: Yoshitaka Matsushita
  role: author
  orcid: https://orcid.org/0000-0002-4968-8905
  organization: National Institute for Materials Science
  ror: https://ror.org/026v1ze26

## Contact agent



## Publisher

organization: Elsevier BV

## Managing organization



## Keyword

- subject: silicide
  schema: not_defined
- subject: semiconductor
  schema: not_defined
- subject: crystal structure
  schema: not_defined
- subject: optical properties
  schema: not_defined
- subject: electronic structure
  schema: not_defined

## Rights

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

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo

start_date: 2024-01-06
end_date: 2026-01-06

## Journal

- title: Journal of Solid State Chemistry
  issn: '00224596'
  volume: '331'
  article_number: '124549'

## Conference



## Related item



## Funding

- identifier: JP19H05819
  funder_name: Japan Society for the Promotion of Science
- identifier: JP22H00268
  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: 5e827891-b9f7-4d63-af3a-3c6b63ce8551
  filename: BaCaSi4_revised_240723.pdf
  content_type: application/pdf
  size: 1387944
  md5: 817fe2dbf9aa53ea5075a10505443755

## Thumbnail

fileset_id: 5e827891-b9f7-4d63-af3a-3c6b63ce8551
filename: BaCaSi4_revised_240723.pdf