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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First Principles Elaboration of Optoelectronic Response, Thermoelectric Performance, and Elastic Features of Stable and Eco-Friendly Double Perovskites K2CuAl(Cl/Br/I)6 for Energy Applications

Journal of Physics and Chemistry of Solids, Год журнала: 2025, Номер 199, С. 112559 - 112559

Опубликована: Янв. 6, 2025

Язык: Английский

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Vacancy-ordered CsRbGeCl6 and CsRbGeBr6 perovskites as new promising non-toxic materials for photovoltaic applications: A DFT investigation

Chemical Physics, Год журнала: 2024, Номер 584, С. 112348 - 112348

Опубликована: Июнь 1, 2024

Язык: Английский

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First principles study of optoelectronic, thermoelectric, and mechanical features of double perovskites K2AgGaZ6 (Z = Cl, Br) for energy harvesting perspectives

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

Опубликована: Авг. 18, 2024

Язык: Английский

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Revealing elastic, thermophysical, optoelectronic, and transport characteristics of halide double perovskites Na2TlSbZ6 (Z = Cl/Br/I) for eco-friendly technologies: DFT analysis

Inorganic Chemistry Communications, Год журнала: 2024, Номер unknown, С. 113220 - 113220

Опубликована: Сен. 1, 2024

Язык: Английский

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AB-initio study of electronic, elastic, and optical properties of double antiperovskite, Li6AgBiX2

Bisma Asghar,

M. Usman Saeed,

Laraib Sajid

и другие.

Chemical Physics Letters, Год журнала: 2025, Номер unknown, С. 141900 - 141900

Опубликована: Янв. 1, 2025

Язык: Английский

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Unveiling the multifunctional potential of K₂YCuX₆ (X=Cl,Br): Structural, mechanical and optical insights for renewable energy frontiers

International Journal of Modern Physics B, Год журнала: 2025, Номер unknown

Опубликована: Апрель 17, 2025

This study investigates the structural, electronic, optical and mechanical properties of K 2 YCuX 6 ([Formula: see text]) using advanced density functional theory (DFT) within full potential linearized augmented plane wave (FP-LAPW) framework. Structural stability was validated through tolerance factor calculations, yielding values 0.96 0.97 for YCuCl YCuBr , respectively, while formation energy analysis confirmed thermodynamic with [Formula: text]1.71 text]1.73[Formula: text]eV/atom. Mechanical ensured by satisfying Born criteria. Elastic anisotropy revealed from anisotropic which is found to be 1.71 1.73 text]). Electronic structure direct band gaps 2.18[Formula: text]eV 1.84[Formula: attributed significant p,d-hybridization between Cu-3d halogen-p orbitals. Optical exhibited strong absorption across visible ultraviolet regions, coefficients exceeding 10 5 text]cm[Formula: text]. Collectively, findings demonstrate multifunctional nature text]), establishing them as candidates next-generation solar cells optoelectronic devices.

Язык: Английский

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Investigation of Promising Lead-Free Double Perovskites Rb2TlBiZ6 (Z=Cl, Br, and I) as Sustainable Alternatives for Photovoltaic and Wasted Heat Conversion Applications: First Principles Analysis

Journal of Inorganic and Organometallic Polymers and Materials, Год журнала: 2024, Номер unknown

Опубликована: Июль 25, 2024

Язык: Английский

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Investigation of Electronic, Mechanical, Optical, and Thermoelectric Characteristics of Halide Double Perovskites Na2AuInZ6 (Z = Cl, Br, and I) for Solar Cells and Renewable Energy Applications

Journal of Inorganic and Organometallic Polymers and Materials, Год журнала: 2024, Номер unknown

Опубликована: Окт. 27, 2024

Язык: Английский

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A comprehensive DFT exploration of physical characteristics of halide double perovskites Na2AgGa(Cl/Br)6: Environment-Friendly Alternatives for renewable energy Technologies

Inorganic Chemistry Communications, Год журнала: 2024, Номер 170, С. 113291 - 113291

Опубликована: Окт. 6, 2024

Язык: Английский

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