Tunable mechanical, opto-electronic, and thermoelectric properties of In,  and Tl) double perovskites as a sustainable energy application: insights from first-principles calculations

K. Elasri; A. Boufoud; E. Darkaoui; S. El asri; S. Mouslih; A. Abbassi; S. Taj; A. Fahmi; B. Manaut

doi:10.1140/epjb/s10051-025-01067-1

2024 Impact factor 1.7

Condensed Matter and Complex Systems

Eur. Phys. J. B (2025) 98: 219
https://doi.org/10.1140/epjb/s10051-025-01067-1

Research - Condensed Matter

Tunable mechanical, opto-electronic, and thermoelectric properties of $S r_{2} N b X O_{6} (X = A l,$ In, and Tl) double perovskites as a sustainable energy application: insights from first-principles calculations

K. Elasri¹, A. Boufoud², E. Darkaoui¹^a, S. El asri¹, S. Mouslih¹^,2, A. Abbassi¹^b, S. Taj¹, A. Fahmi² and B. Manaut¹^c

¹ Laboratory of Research in Physics and Engineering Sciences, Team of Modern and Applied Physics, Sultan Moulay Slimane University, Polydisciplinary Faculty, 23000, Beni Mellal, Morocco
² Laboratoire de Physique des Matériaux et Subatomique, University Ibn Tofail, 14000, Kenitra, Morocco

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Received: 29 May 2025
Accepted: 6 October 2025
Published online: 19 October 2025

Abstract

Using density functional theory (DFT), we investigated the mechanical, optoelectronic, and thermoelectric properties of the double perovskites $S r_{2} N b X O_{6} (X = A l, I n, and T l)$ $Mathematical equation: $$Sr_{2}NbXO_{6} (X = Al, In, \text {and}~Tl)$$$ . Calculations of the formation energy, cohesion energy, tolerance factor ( $τ$ $Mathematical equation: $$\tau $$$ ), as well as the analysis of the Born–Huang approximation stability criteria, confirm the thermodynamic and mechanical stability of these compounds. Electronic properties show that the compounds $S r_{2} N b I n O_{6}$ $Mathematical equation: $$Sr_{2}NbInO_{6}$$$ and $S r_{2} N b T l O_{6}$ $Mathematical equation: $$Sr_{2}NbTlO_{6}$$$ have an indirect band gap with values of 3.43 eV and 2.60 eV, respectively. In contrast, $S r_{2} N b A l O_{6}$ $Mathematical equation: $$Sr_{2}NbAlO_{6}$$$ has a direct band gap of 3.69 eV. An analysis of the optical properties, including the real and imaginary parts of the dielectric function $(ε_{1}, ε_{2})$ $Mathematical equation: $$(\varepsilon _1, \varepsilon _2)$$$ , the absorption coefficient $α (ω)$ $Mathematical equation: $$\alpha (\omega )$$$ , the refractive index $n (ω)$ $Mathematical equation: $$n(\omega )$$$ , the optical conductivity $σ (ω)$ $Mathematical equation: $$\sigma (\omega )$$$ , and the reflectivity $R (ω)$ $Mathematical equation: $$R(\omega )$$$ , was also performed. The results reveal significant absorption of incident light in the ultraviolet (UV) region, indicating that these oxides have strong potential for use in UV optical sensors as well as in various other UV-based optoelectronic devices. Furthermore, the BoltzTraP2 code reveals promising values for the Seebeck coefficient, electrical and thermal conductivity, power factor, and figure of merit (ZT). These findings suggest that $S r_{2} N b X O_{6}$ Mathematical equation: $$Sr_2NbXO_6$$ compounds are suitable candidates for sustainable energy technologies, particularly in thermoelectric and UV sensor devices.

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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.

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Tunable mechanical, opto-electronic, and thermoelectric properties of Sr2NbXO6(X=Al,In, and Tl) double perovskites as a sustainable energy application: insights from first-principles calculations

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Tunable mechanical, opto-electronic, and thermoelectric properties of $S r_{2} N b X O_{6} (X = A l,$ In, and Tl) double perovskites as a sustainable energy application: insights from first-principles calculations