First-principles insights into band gap engineering and thermophysical properties of La-based perovskite oxides for solar-driven water splitting

Wahidullah Khan (), Rania Charif (), Rachid Makhloufi, Aymen Terki and M. Khasif Masood
Additional contact information
Wahidullah Khan: Postgraduate Program of Materials Science, UFRGS
Rania Charif: University of Biskra
Rachid Makhloufi: University of Biskra
Aymen Terki: University of Biskra
M. Khasif Masood: Hebei Normal University

The European Physical Journal B: Condensed Matter and Complex Systems, 2025, vol. 98, issue 10, 1-18

Abstract: Abstract 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. Graphic abstract

Date: 2025
References: Add references at CitEc
Citations:

Downloads: (external link)
http://link.springer.com/10.1140/epjb/s10051-025-01070-6 Abstract (text/html)
Access to the full text of the articles in this series is restricted.

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:spr:eurphb:v:98:y:2025:i:10:d:10.1140_epjb_s10051-025-01070-6

Ordering information: This journal article can be ordered from
http://www.springer.com/economics/journal/10051

DOI: 10.1140/epjb/s10051-025-01070-6

Access Statistics for this article

The European Physical Journal B: Condensed Matter and Complex Systems is currently edited by P. Hänggi and Angel Rubio

More articles in The European Physical Journal B: Condensed Matter and Complex Systems from Springer, EDP Sciences
Bibliographic data for series maintained by Sonal Shukla () and Springer Nature Abstracting and Indexing ().