First-principles calculations to investigate the impact of hydrostatic pressure on the physical properties of LiXCl3 (X = Be, Mg) chloroperovskites: An insight for optoelectronics application

Materials Science in Semiconductor Processing, Год журнала: 2025, Номер 189, С. 109296 - 109296

Опубликована: Янв. 19, 2025

Язык: Английский

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DFT Investigations of Non‐Toxic Perovskites RbZnX₃ (X = F, Cl, and Br): Analyzing the Structural, Electrical, Optical, Mechanical, and Thermodynamic Properties for Suitable Optoelectronic Applications

International Journal of Quantum Chemistry, Год журнала: 2025, Номер 125(4)

Опубликована: Фев. 10, 2025

ABSTRACT Comparative exploration of structural, population analysis, mechanical, electronic, optical, and magnetic properties a zinc‐based single, non‐toxic, inorganic halide‐based novel perovskite compound RbZnX 3 (X = F, Cl, Br) without applying pressure by using GGA‐PBE functional within the CASTEP code. Systematic investigations show mechanically stable with lattice parameters unit cell 4.25, 5.01, 5.50 Å, indirect bandgaps 3.637, 1.387, 0.103 eV for RbZnF , RbZnCl RbZnBr respectively. Band gap data shows that is semiconductor in nature, can be an ideal photovoltaic material. From CDD all three perovskites combination metallic ionic bonding. Computed optical ensure this beneficial PES EUV‐based applications, like‐ anti‐reflection surface coating optoelectronics like solar cells, it promising element radiation shielding, spectroscopy, biotech fields, as well high absorption infrared sectors. High reflectivity makes them suitable Mechanical these studied elements' ductility, machinability, anisotropy. Absorption diminish where energy loss maximum. For being diamagnetic, superconductors, electromagnetic materials testing Moreover, study focuses on various applications possibilities compound. Materials are found ductile has excellent shear bulk modulus. exhibits more significant fracture plastic deformation resistance than . Moderate elasticity, flexibility, strength make applications. The phonon calculation indicates dynamic stability, whereas instability been observed An increase Debye temperature correlates improved elastic modulus, elevated sound velocity, higher melting temperature. heat capacity at ( T < θ D ) dispersion or entropy.

Язык: Английский

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Exploring the Influence of Hydrostatic Pressure on the Structural and Optoelectronic Behavior of Cubic A3PCl3 (A = Mg, Ca) Perovskite for Solar Cell Applications

Optics Communications, Год журнала: 2025, Номер unknown, С. 131807 - 131807

Опубликована: Март 1, 2025

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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Exploring the structure, hydrogen storage capacity and hydrogen storage mechanism of X3N3H6 hydrides for hydrogen storage

Applied Materials Today, Год журнала: 2025, Номер 44, С. 102755 - 102755

Опубликована: Май 1, 2025

Язык: Английский

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Investigation of structural, mechanical, electronic, optical, and thermodynamic properties of AXI3 (A = Li, Na; X = Ca, Sr, and Ba) halide perovskites for emerging energy technologies: A DFT study

Materials Science in Semiconductor Processing, Год журнала: 2024, Номер 188, С. 109235 - 109235

Опубликована: Дек. 28, 2024

Язык: Английский

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First-principles investigation of half-metallic CaTGe2O6 (T = Mn, Fe, Co) clinopyroxenes: Potential for spintronics and optoelectronics applications

Heliyon, Год журнала: 2024, Номер 11(1), С. e41315 - e41315

Опубликована: Дек. 17, 2024

Язык: Английский

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