# Unraveling the effect of binary metal fluoride in tin perovskite solar cells

https://mdr.nims.go.jp/datasets/eed40f45-ae08-42e8-a895-6b311b411dd6

## File

- [JMCA-KHADKA-NIMS-2026-Authors Version.pdf](https://mdr.nims.go.jp/filesets/0f77f59d-cec9-479d-99ea-9d13720461ec/download) ([Detail](https://mdr.nims.go.jp/filesets/0f77f59d-cec9-479d-99ea-9d13720461ec.md))

## Id

eed40f45-ae08-42e8-a895-6b311b411dd6

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2026-08-17T02:08:34.383275Z

## Updated at

2026-08-18T00:32:47.236532Z

## Published at

2026-08-18T03:27:27.268434Z

## Doi

https://doi.org/10.48505/nims.6463

## First published url

https://doi.org/10.1039/d6ta04025j

## Date published

2026-07-07

## Recorded date published

2026-8-4

## Resource type

journal_article

## Manuscript type

accepted_manuscript

## Collection



## Title

- title: Unraveling the effect of binary metal fluoride in tin perovskite solar cells
  title_type: original
  lang: en

## Description

- description: Tin-based perovskite solar cells (PSCs) are promising lead-free photovoltaic
    candidates, but their performance is limited by Sn2+ oxidation, high defect density,
    and severe self-p-doping. Here, we employ fluoride-based additive engineering
    using BaF2, SrF2, and YbF3 to regulate the crystallization, defect chemistry,
    and electronic structure of FASnI3 perovskites. Among the investigated additives,
    SrF2 delivers the best device performance, increasing the power conversion efficiency
    from 9.7% to 12.7% with enhanced operational stability. Density functional theory
    calculations reveal that all dopants suppress Sn off-centering and reduce electron
    effective-mass anisotropy, although their structural and electronic effects differ
    significantly. Ba doping exhibits the most favorable thermodynamic stability,
    while Yb doping most effectively centers the metal atom within the octahedron.
    Sr doping induces more uniform local structural modification with minimal perturbation
    of valence-band dispersion, thereby avoiding excessive hole effective-mass enhancement.
    These findings demonstrate that the effectiveness of metal fluoride additives
    is governed by the interplay between defect energetics, local octahedral distortion,
    and carrier transport anisotropy, providing a design strategy for efficient and
    stable lead-free PSCs.
  description_type: abstract
  lang: und

## Creator

- name: Aman Shukla
  role: author
  orcid: https://orcid.org/0009-0003-1687-3201
- name: Mai Otake
  role: author
  orcid: https://orcid.org/0009-0000-2725-1895
- name: Masatoshi Yanagida
  role: author
  orcid: https://orcid.org/0000-0002-8065-7875
- name: Koichi Yamashita
  role: author
  orcid: https://orcid.org/0000-0002-6226-3194
- name: Azusa Muraoka
  role: author
  orcid: https://orcid.org/0000-0001-8005-0478
- name: Yasuhiro Shirai
  role: author
  orcid: https://orcid.org/0000-0003-2164-5468
- name: Dhruba B. Khadka
  role: author
  orcid: https://orcid.org/0000-0001-9134-3890

## Contact agent



## Publisher

organization: Royal Society of Chemistry (RSC)

## Managing organization



## Keyword

- subject: Tin perovskite
  schema: not_defined
- subject: tin oxidation
  schema: not_defined
- subject: Metal fluoride additive
  schema: not_defined
- subject: Defect formation
  schema: not_defined
- subject: Sn off-centering
  schema: not_defined

## Rights

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

## Other identifier(s)



## Data origin



## Embargo



## Journal

- title: Journal of Materials Chemistry A
  issn: '20507488'
  volume: '14'
  issue: '46'
  start_page: 31131
  end_page: 31142

## Conference



## Related item



## Funding

- identifier: 24K08356
  funder_name: Japan Society for the Promotion of Science
- identifier: 25K08813
  funder_name: Japan Society for the Promotion of Science
- identifier: 21H01743
  funder_name: Japan Society for the Promotion of Science
- identifier: '1572'
  funder_name: Kurata Memorial Hitachi Science and Technology Foundation
- identifier: JPMJAN23B2
  funder_name: Advanced Low Carbon Technology Research and Development Program

## 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



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## Custom property



## Fileset

- id: 0f77f59d-cec9-479d-99ea-9d13720461ec
  filename: JMCA-KHADKA-NIMS-2026-Authors Version.pdf
  content_type: application/pdf
  size: 1607642
  md5: d172312bcff075888b3a19a9724a83a7

## Thumbnail

fileset_id: 0f77f59d-cec9-479d-99ea-9d13720461ec
filename: JMCA-KHADKA-NIMS-2026-Authors Version.pdf