Unveiling the role of 3d, 4d, and 5d transition metals in Pt-based half-Heusler alloys: structural, electronic, and optical properties from hybrid DFT

Mohamed Benallal, Salem Hebri (), Amina Belkadi and Imad Khaled Bensafa
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Mohamed Benallal: University of Ain Temouchent Belhadj Bouchaib, Material Sciences Department, Faculty of Science and Technology
Salem Hebri: Ecole Normale Supérieure d’Oran
Amina Belkadi: University of Ain Temouchent Belhadj Bouchaib, Material Sciences Department, Faculty of Science and Technology
Imad Khaled Bensafa: University of Ain Temouchent Belhadj Bouchaib, Material Sciences Department, Faculty of Science and Technology

The European Physical Journal B: Condensed Matter and Complex Systems, 2025, vol. 98, issue 11, 1-15

Abstract: 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. Graphical abstract

Date: 2025
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DOI: 10.1140/epjb/s10051-025-01085-z

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