https://doi.org/10.1140/epjb/s10051-022-00427-5
Regular Article - Solid State and Materials
Electronic and optical properties of wolframite-type ScNbO
: the effect of the rare-earth doping
1
Department of physics,Theoretical Physics Laboratory, La rocade, University of Tlemcen, 13000, Tlemcen, Algeria
2
Department of physics, Unit of Research Materials and Renewable Energies, LEPM-URMER, Bouhannek, University of Tlemcen, 13000, Tlemcen, Algeria
a
boufatah@gmail.com
b
tarik_ouahrani@yahoo.fr
Received:
24
May
2022
Accepted:
21
September
2022
Published online:
7
October
2022
Finding more favorable potential applications for a newly synthesized material like the wolframite-type ScNbO compound is always challenging. Doping it with rare-earth ions has the potential to be very promising. However, this task should be under systematic study. In this context, we used the charged point defects procedure within the density functional theory approach to conduct this research. The study begins by evaluating the stability as well as the optical and electronic properties of the undoped compound by means of the PBE-GGA, Meta-GGA, RPA@HSE, GW@PBE, and BSE methods. A good concordance was found with experimental evidence, while a large excitonic feature is shown in the optical spectra. The stability of a number of doped rare-earth ions on the ScNbO compound was then evaluated by checking the site and growth conditions. Furthermore, the (
) charge transition level below the valence band maximum under rich and poor conditions of Yb-doped ion indicates a good choice for p-type applications, paving the way for reliable optoelectronic device realization.
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© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2022. Springer Nature or its licensor holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
