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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.

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  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.

Keyword: Single-crystal structure analysis, DFT, Tb:YTaO4, XPS, Nb:YTaO4

Date published: 2025-07-31

Publisher: American Chemical Society (ACS)

Journal:

• The Journal of Physical Chemistry C (ISSN: 19327447) vol. 129 issue. 30 p. 13830-13838

Funding:

• Ministry of Education, Culture, Sports, Science and Technology JPMXP12 23NM5337

Manuscript type: Author's version (Accepted manuscript)

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

First published URL: https://doi.org/10.1021/acs.jpcc.5c03928

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Updated at: 2025-08-01 10:06:22 +0900

Published on MDR: 2026-07-22 08:28:45 +0900