https://doi.org/10.1140/epjb/s10051-025-01085-z
Research - Condensed Matter
Unveiling the role of 3d, 4d, and 5d transition metals in Pt-based half-Heusler alloys: structural, electronic, and optical properties from hybrid DFT
1
Material Sciences Department, Faculty of Science and Technology, University of Ain Temouchent Belhadj Bouchaib, BP 284, 46000, Ain Temouchent, Algeria
2
Magnetic Materials Laboratory, Djillali Liabès University, BP 89, 22000, Sidi-Bel-Abbès, Algeria
3
Ecole Normale Supérieure d’Oran, BP 1063, Saim Mohamed, 31003, Oran, Algeria
a
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Received:
18
September
2025
Accepted:
29
October
2025
Published online:
14
November
2025
Abstract
In this work, we present a comprehensive first-principles investigation of a new family of Pt-based half-Heusler alloys with the general formula PtYZ (Y = V, Nb, Ta; Z = Al, Ga, In), all satisfying the 18-valence-electron rule and exhibiting semiconducting behavior. The alloys preferentially crystallize in the type-III structure, fulfilling the Born–Huang mechanical stability criteria, with Pugh’s and Poisson’s ratios indicating ductile and predominantly ionic bonding. Phonon dispersion calculations, performed for representative compounds, further confirm their dynamical stability. The HSE06 hybrid functional significantly refines the electronic description, yielding band gaps from −0.05 to −1.0 eV and revealing a clear trend of increasing d-orbital delocalization from 3d (V) to 5d (Ta) elements. Optical simulations show strong absorption across the visible and ultraviolet regions, with a redshift toward the visible–NIR range for V-based alloys. The combination of mechanical robustness, tunable band gaps, and favorable optical absorption highlights these Pt-based half-Heusler alloys as promising candidates for solar cell and optoelectronic applications, expanding the design space of functional semiconducting Heusler compounds and providing valuable guidance for future experimental studies.
Supplementary Information The online version contains supplementary material available at https://doi.org/10.1140/epjb/s10051-025-01085-z.
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modified publication 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.
