Lead-Free Double Halide Perovskite Compounds: Unveiling the Structural, Optoelectronic, and Transport Properties of A2TlRhF6 (A = K, Rb) for Robust and Sustainable Green Energy Applications

Journal of Inorganic and Organometallic Polymers and Materials, Год журнала: 2025, Номер unknown

Опубликована: Фев. 22, 2025

Язык: Английский

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Pressure-induced modifications in the structural, thermodynamic, electronic, optical and mechanical attributes of CaTiF6 perovskite halide for optoelectronic applications

Solar Energy, Год журнала: 2025, Номер 290, С. 113360 - 113360

Опубликована: Март 2, 2025

Язык: Английский

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The magneto-electronic, mechanical, structural, transport, and optoelectronic attributes of A2FeB′F6 (A = K, Na: B′ = Ag, Au) fluoroperovskites: Spin-polarized calculations

Journal of materials research/Pratt's guide to venture capital sources, Год журнала: 2025, Номер unknown

Опубликована: Апрель 3, 2025

Язык: Английский

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Spin-polarized analysis of the magneto-electronic, mechanical and optical response of double perovskites Cs2XCeI6 (X=Li, Na): A DFT study

Materials Science in Semiconductor Processing, Год журнала: 2024, Номер 181, С. 108645 - 108645

Опубликована: Июнь 27, 2024

Язык: Английский

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A precise prediction for the hydrogen storage ability of perovskite XPH3 (X=Li, Na, K) hydrides: First-principles study

International Journal of Hydrogen Energy, Год журнала: 2024, Номер 94, С. 1084 - 1093

Опубликована: Ноя. 16, 2024

Язык: Английский

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The screening of the potential features of potassium-based K2BGaI6 (B = Tl, Rb) double perovskites for eco-friendly technologies: a first-principles study

Optical and Quantum Electronics, Год журнала: 2024, Номер 56(7)

Опубликована: Июнь 6, 2024

Язык: Английский

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DFT Insights Into the Structural, Stability, Elastic, and Optoelectronic Characteristics of Na₂LiZF₆ (Z = Ir and Rh) Double Perovskites for Sustainable Energy

Journal of Computational Chemistry, Год журнала: 2025, Номер 46(8)

Опубликована: Март 30, 2025

ABSTRACT Halide perovskites have gained significant attention due to their tunable bandgaps and environmentally friendly properties, making them strong candidates for advanced optoelectronic applications. In this study, we employed the FP‐LAPW method explore structural, electronic, optical properties of Na 2 LiZF 6 (Z = Ir Rh). Our findings confirm stability cubic phase through a Goldschmidt tolerance factor 0.99 negative formation energies −3.34 Ry LiIrF −3.22 LiRhF . Additionally, phonon dispersion analysis verifies dynamic stability. Mechanical indicates that these materials are structurally robust, with bulk moduli 84.21 80.48 GPa, while ductile nature is supported by Pugh's ratios 2.21 2.41, respectively. From an electronic perspective, both compounds exhibit indirect 4.05 3.98 eV, suitable UV Optical studies further reveal absorption, static dielectric constants 1.42 1.50, along refractive indices ( n (0)) 1.19 1.22. These characteristics make Rh) promising next‐generation photodetectors light‐emitting devices.

Язык: Английский

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A spin-polarized DFT analysis of the physical attributes of vacancy ordered Rb2TcCl6 double perovskite for optoelectronic and spintronics

Journal of Magnetism and Magnetic Materials, Год журнала: 2024, Номер 601, С. 172180 - 172180

Опубликована: Май 25, 2024

Язык: Английский

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A DFT-based determination of the physical attributes of Cs2InBiF6 fluoroperovskite by using multiple potentials

Optical and Quantum Electronics, Год журнала: 2024, Номер 56(9)

Опубликована: Авг. 24, 2024

Язык: Английский

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The half-metallicity, thermoelectric and optoelectronic attributes of K2CeB’X6 (B’=Ag, Cu & X=Cl, Br) for spintronics and renewable energies: A spin-polarized DFT study

Journal of Physics and Chemistry of Solids, Год журнала: 2024, Номер 193, С. 112187 - 112187

Опубликована: Июль 11, 2024

Язык: Английский

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