https://doi.org/10.1140/epjb/s10051-025-01070-6
Research - Condensed Matter
First-principles insights into band gap engineering and thermophysical properties of La-based perovskite oxides for solar-driven water splitting
1
Institute of Physics, Postgraduate Program of Materials Science, UFRGS, Porto Alegre, RS, Brazil
2
Laboratory of Applied Chemistry (LCA), University of Biskra, PO Box 145, 07000, Biskra, Algeria
3
Department of Physics and Hebei Advanced Thin Film Laboratory, Hebei Normal University, 050024, Shijiazhuang, China
a
wahid.uk2017@gmail.com
b
rania.charif@univ-biskra.dz
Received:
5
September
2025
Accepted:
10
October
2025
Published online:
30
October
2025
Meeting the global energy demand sustainably has established photocatalysis as a promising route for solar-driven hydrogen production. However, achieving large-scale hydrogen generation through this approach requires materials that are cost-effective, efficient, and stable enough to drive the water-splitting reaction. In this work, we computationally investigate bulk LaZO3 perovskite oxides for photocatalytic application. The DFT-based calculated indirect band gaps (1.38–2.98 eV) exhibit conduction and valence band edges well aligned to overlap the water redox potentials, indicating suitability for photocatalytic water splitting. Furthermore, the effective mass analysis reveals favorable electron–hole mobility ratios (D = 1.19–4.73), suggesting efficient charge transport and reduced carrier recombination. Furthermore, the lower lattice thermal conductivity of LaZO3 enhances charge separation and carrier lifetime, thereby improving its overall photocatalytic efficiency. This study establishes non-transition cations in La-based perovskite oxides as sustainable alternatives for solar water splitting.
Supplementary Information The online version contains supplementary material available at https://doi.org/10.1140/epjb/s10051-025-01070-6.
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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.
