Unraveling lead-free Fr-based perovskites FrQCl3 (Q = Ca, Sr) and their pressure induced physical properties: DFT analysis for advancing optoelectronic performance

Journal of Physics and Chemistry of Solids, Год журнала: 2024, Номер 193, С. 112211 - 112211

Опубликована: Июль 22, 2024

Язык: Английский

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The first principles investigation of free‑lead perovskite-type hydrides CsXH3 (X = Sc, Y) for hydrogen storage application

Computational and Theoretical Chemistry, Год журнала: 2025, Номер unknown, С. 115144 - 115144

Опубликована: Фев. 1, 2025

Язык: Английский

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Novel KXBr3 (X = Ca, Sr, Ba) lead-free halide perovskites for optoelectronic applications: A DFT investigation of mechanical and optoelectronic properties

Computational Condensed Matter, Год журнала: 2024, Номер 40, С. e00928 - e00928

Опубликована: Июнь 18, 2024

Язык: Английский

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Computational study of hydrostatic pressure effect on MgSiO3 perovskite oxide for photocatalytic water splitting application

International Journal of Hydrogen Energy, Год журнала: 2024, Номер 93, С. 134 - 146

Опубликована: Ноя. 2, 2024

Язык: Английский

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A first principles insight of non-toxic lead-free inorganic halides KInX3 (X= F, Cl, Br and I) for visible-light photocatalytic water splitting application

Materials Research Bulletin, Год журнала: 2025, Номер unknown, С. 113328 - 113328

Опубликована: Янв. 1, 2025

Язык: Английский

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Novel TlGeX (X=Cl,Br) Double Perovskites for Solar Cell, Optoelectronic, and Thermoelectric Applications: A DFT Investigation

Chemical Physics Impact, Год журнала: 2024, Номер unknown, С. 100749 - 100749

Опубликована: Сен. 1, 2024

Язык: Английский

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The incorporation of Cs and K into the crystal structure of Rb2SnBr6 double perovskite: A DFT perspective

Materials Science in Semiconductor Processing, Год журнала: 2024, Номер 186, С. 109044 - 109044

Опубликована: Окт. 30, 2024

Язык: Английский

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First-principles insights into the optoelectronic, thermoelectric, and elastic properties of Cs2NaSbBr6 double perovskites for sustainable energy applications

AIP Advances, Год журнала: 2025, Номер 15(3)

Опубликована: Март 1, 2025

In this study, first-principles calculations were performed by different functionals to investigate the structural, electronic, and optical properties of Cs2NaSbBr6 double perovskite using density functional theory. The computed lattice constants a = 8.220 Å, Generalized Gradient Approximation-Perdew–Burke–Ernzerhof (GGA-PBE), unit cell volume, V 392.789 Å3, formation enthalpy, ΔEf −1431.59 eV/atom, confirm structural stability thermodynamic feasibility material. tolerance factor τ 0.810 further supports its robustness. electronic structure analysis reveals bandgap 2.820 eV indicating potential for optoelectronic applications. band states (DOS) provide insights into properties. Partial DOS was also used discuss bonding nature strength among states. these phases have been analyzed reveal possible relevance in diverse fields. Optical properties, including strong absorption visible spectrum, suggest suitability photovoltaic energy-harvesting findings study highlight as promising candidate future experimental technological advancements renewable energy

Язык: Английский

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DFT-based comparative study of mechanical, electro-optic, and transport response of halide double perovskites Na2MAlZ6 (M = Ag, Cu; Z = Br, I) for green energy applications

Materials Science and Engineering B, Год журнала: 2025, Номер 317, С. 118250 - 118250

Опубликована: Март 30, 2025

Язык: Английский

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Enhanced Thermoelectric and Optical Properties via In Substitution in Cs₂XInBr₆ (X═Na, In) Double Perovskites for Low‐Cost Energy Applications

ChemistrySelect, Год журнала: 2025, Номер 10(21)

Опубликована: Июнь 1, 2025

Abstract Double perovskite halides having emerged as sustainable green energy source for meeting the challenges globally. Notably, these halide perovskites exhibit considerable potential storage devices and thermal applications. Our work inspected structural stability, optical aspects of Cs 2 XInBr 6 (X═Na, In) via (DFT) implemented in Quantum ESPRESSO by utilizing generalized gradient approximation (GGA). These examinations formation tolerance factor indicted that materials are thermodynamically stable with cubic arrangements. The band structure was examined to investigate behavior materials. Analysis shows semiconductor indirect gap case InInBr ( E g = 0.8 eV) direct NaInBr 1.7 eV). characteristics revealed through dielectric function. results calculations showed such substances ideal use optics maximum light absorption UV region. All parameters obtained including high coefficient minimal reflectivity strong conductive properties. thermoelectric reveal significant seebeck value a lower conductivity high‐energy efficiency than . implied our tested combinations suitable usage optoelectronic devices.

Язык: Английский

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