# Crystallographic and Electronic Structures of Nb:YTaO<sub>4</sub> and Tb:YTaO<sub>4</sub> Single-Crystal Scintillators

https://mdr.nims.go.jp/datasets/3fa8a977-d4de-4be1-928f-cf41c66fa5f8

## File

- [Manuscript.docx](https://mdr.nims.go.jp/filesets/7d313f1c-9aa4-48f7-8c78-2ca36ee38049/download) ([Detail](https://mdr.nims.go.jp/filesets/7d313f1c-9aa4-48f7-8c78-2ca36ee38049.md))

## Id

3fa8a977-d4de-4be1-928f-cf41c66fa5f8

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2025-07-31T13:42:01.532831Z

## Updated at

2025-08-01T01:06:22.554938Z

## Published at

2026-07-21T23:28:45.027245Z

## Doi

https://doi.org/10.48505/nims.5622

## First published url

https://doi.org/10.1021/acs.jpcc.5c03928

## Date published

2025-07-31

## Recorded date published

2025-7-31

## Resource type

journal_article

## Manuscript type

accepted_manuscript

## Collection



## Title

- title: Crystallographic and Electronic Structures of Nb:YTaO<sub>4</sub> and Tb:YTaO<sub>4</sub>
    Single-Crystal Scintillators
  title_type: original
  lang: en

## Description

- description: Single-crystals of YTaO4, partially substituted with Nb on the Ta site
    or Tb on the Y one, are potential alternatives to toxic CdWO4 single-crystal scintillators.
    Compared with UV-emitting YTO, these isovalently substituted Nb:YTO and Tb:YTO
    compounds emit in the visible, matching to Si-photodiode detectors. Upon Nb or
    Tb incorporation, a bandgap narrowing takes place. The present study elucidates
    its origin in detail based on single-crystal diffraction measurements and subsequent
    density-functional-theory calculations and high-resolution X-ray photoelectron
    spectroscopy. Nb 4d band overlaps with the conduction band bottom of YTO, causing
    a red-shifted emission. On the contrary, the Tb ground levels overlap with the
    top of the valence band, favoring the intraatomic Tb green emission.
  description_type: abstract
  lang: und

## Creator

- name: Yueshen Zhou
  role: author
  orcid: https://orcid.org/0009-0009-5327-9731
- name: Encarnación G. Víllora
  role: author
- name: Ryoji Sahara
  role: author
  orcid: https://orcid.org/0000-0003-0788-2985
- name: Arkapol Saengdeejing
  role: author
  orcid: https://orcid.org/0000-0001-8739-3262
- name: Kiyoshi Shimamura
  role: author
  orcid: https://orcid.org/0000-0001-6502-8731

## Contact agent



## Publisher

organization: American Chemical Society (ACS)

## Managing organization



## Keyword

- subject: Single-crystal structure analysis
  schema: not_defined
- subject: DFT
  schema: not_defined
- subject: Tb:YTaO4
  schema: not_defined
- subject: XPS
  schema: not_defined
- subject: Nb:YTaO4
  schema: not_defined

## Rights

- description: This document is the Accepted Manuscript version of a Published Work
    that appeared in final form in The Journal of Physical Chemistry C, copyright
    © 2025 American Chemical Society after peer review and technical editing by the
    publisher. To access the final edited and published work see https://doi.org/10.1021/acs.jpcc.5c03928.
  identifier: http://rightsstatements.org/vocab/InC/1.0/

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo

start_date: 2025-07-22
end_date: 2026-07-22

## Journal

- title: The Journal of Physical Chemistry C
  issn: '19327447'
  volume: '129'
  issue: '30'
  start_page: 13830
  end_page: 13838

## Conference



## Related item



## Funding

- identifier: JPMXP12 23NM5337
  funder_name: Ministry of Education, Culture, Sports, Science and Technology

## 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: 7d313f1c-9aa4-48f7-8c78-2ca36ee38049
  filename: Manuscript.docx
  content_type: application/vnd.openxmlformats-officedocument.wordprocessingml.document
  size: 1939409
  md5: 15650a0073cb3f1f32c2fcd2128d7a09

## Thumbnail

fileset_id: 7d313f1c-9aa4-48f7-8c78-2ca36ee38049
filename: Manuscript.docx