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Tailoring optoelectronic and mechanical properties in Sr2XNaY6 perovskites: A first-principles roadmap for energy technologies.

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Názov: Tailoring optoelectronic and mechanical properties in Sr2XNaY6 perovskites: A first-principles roadmap for energy technologies.
Autori: Alharthi, Maymounah N.1 (AUTHOR), Wang, Xinhua2 (AUTHOR), Ali, Shabir2 (AUTHOR) shabir@bjut.edu.cn, Shakeel, Shakeel3 (AUTHOR) shakeel@stu.kust.edu.cn, Ahmed, Sohail3 (AUTHOR)
Zdroj: Modern Physics Letters B. 12/30/2025, Vol. 39 Issue 36, p1-21. 21p.
Predmety: *OPTOELECTRONICS, *PEROVSKITE, *MOLECULAR dynamics, *RENEWABLE energy sources, *THERMAL stability, *MECHANICAL behavior of materials, *DENSITY functional theory, *BAND gaps
Abstrakt: Double perovskites, with their structural flexibility and tunable properties, hold transformative potential for opto-electronics and energy technologies. Here, we computationally explore Sr2XNaY6 (X = Ag, Cu and Y = Br, Cl) perovskites, combining density functional theory (DFT) and ab initio molecular dynamics (AIMDs) to unravel their stability, opto-electronic behavior, and functional performance. These compounds crystallize in a cubic Fm3 m ̄ lattice stabilized by rock-salt cation ordering, exhibiting negative formation energies (− 1. 7 8 to − 2. 5 1   eV/atom) and robust thermal stability at 300 K. Composition-driven lattice contraction (Ag → Cu, Br → Cl) enables precise modulation of direct bandgaps (0.33–2.24 eV), governed by transition metal-halide orbital hybridization. Optical spectra reveal strong UV absorption (∼ 4 eV) and composition-dependent refractive index (0.17–0.20), while mechanical analyses highlight high bulk moduli (27–38 GPa) and anisotropic elasticity. The interplay of ionic-covalent bonding and brittle fracture mechanics underscores their adaptability for high-stress environments. This work establishes Sr2XNaY6 as a versatile platform for next-generation photo-voltaic, quantum devices, and resilient functional materials, bridging computational design with actionable material innovation. [ABSTRACT FROM AUTHOR]
Databáza: Academic Search Index
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Abstrakt:Double perovskites, with their structural flexibility and tunable properties, hold transformative potential for opto-electronics and energy technologies. Here, we computationally explore Sr2XNaY6 (X = Ag, Cu and Y = Br, Cl) perovskites, combining density functional theory (DFT) and ab initio molecular dynamics (AIMDs) to unravel their stability, opto-electronic behavior, and functional performance. These compounds crystallize in a cubic Fm3 m ̄ lattice stabilized by rock-salt cation ordering, exhibiting negative formation energies (− 1. 7 8 to − 2. 5 1   eV/atom) and robust thermal stability at 300 K. Composition-driven lattice contraction (Ag → Cu, Br → Cl) enables precise modulation of direct bandgaps (0.33–2.24 eV), governed by transition metal-halide orbital hybridization. Optical spectra reveal strong UV absorption (∼ 4 eV) and composition-dependent refractive index (0.17–0.20), while mechanical analyses highlight high bulk moduli (27–38 GPa) and anisotropic elasticity. The interplay of ionic-covalent bonding and brittle fracture mechanics underscores their adaptability for high-stress environments. This work establishes Sr2XNaY6 as a versatile platform for next-generation photo-voltaic, quantum devices, and resilient functional materials, bridging computational design with actionable material innovation. [ABSTRACT FROM AUTHOR]
ISSN:02179849
DOI:10.1142/S0217984925502409