https://doi.org/10.1140/epjb/s10051-025-00874-w
Regular Article - Computational Methods
Impact of rare-earth doping on tin disulfide for photocatalytic applications: a first principles insight
1
Laboratory of Condensed Matter and Interdisciplinary Sciences (LaMCSc) Labeled Research Unit, CNRST URL-17, Faculty of Sciences, Mohammed V University, Rabat, Morocco
2
Otto H. York Department of Chemical and Materials Engineering, New Jersey Institute of Technology, University Heights, 07102, Newark, NJ, USA
3
Hassan II Academy of Science and Technology, Rabat, Morocco
a
mjahedtelecom@gmail.com
b
mostafa.bench@gmail.com
Received:
14
October
2024
Accepted:
30
January
2025
Published online:
20
February
2025
The optoelectronic and photocatalytic properties of rare-earth components (RE
Ce, La, and Sm) incorporated into the 
structure were investigated using first principles simulations. The TB-mBJ (Tran–Blaha modified Becke–Johnson) approach was used to explore several novel properties. The observed electronic band gap energy of pure is 
eV, which is in good agreement with the reported experimental value of 
eV. Results show that doping with RE elements at a concentration of 6.25% significantly reduces the electronic band gap compared to pristine . This reduction can be attributed to the smaller ionic radii of 
, 
, and 
ions, as well as the appearance of new states hybridized by RE-4f within the band gap, leading to a remarkable enhancement of the absorption spectra in the visible light range. Additionally, the calculated edge positions of the conduction band minimum (CBM) and the valence band maximum (VBM) relative to the normal hydrogen electrode (NHE) for both pristine and RE-doped are optimal for water splitting. Consequently, doping with rare-earth elements appears to be a promising strategy for enhancing its photocatalytic activity in the visible light spectrum.
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© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2025
Springer Nature or its licensor (e.g. a society or other partner) 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.
