Exploring pressure-driven semiconducting to metallic phase transition in lead-free InGeX3 (X=F, Cl) perovskites with tunable optoelectronic and mechanical properties via DFT

Physica B Condensed Matter, Год журнала: 2025, Номер unknown, С. 417083 - 417083

Опубликована: Март 1, 2025

Язык: Английский

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Theoretical insights into novel RbMH3 (M = Zn, Nb, and Ru) cubic perovskites for hydrogen storage applications: A first-principles DFT Study

International Journal of Hydrogen Energy, Год журнала: 2025, Номер 113, С. 550 - 563

Опубликована: Март 1, 2025

Язык: Английский

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A DFT Investigation of Structural, Electronic, Optical, and Mechanical Properties of Lead‐Free Novel InGeX₃ (X = Cl, Br, and I) Perovskites for Potential Applications in Multijunctional Solar Cells

Energy Science & Engineering, Год журнала: 2025, Номер unknown

Опубликована: Март 21, 2025

ABSTRACT Conducting an inquiry into the structural, mechanical, electrical, and optical aspects of Ge‐based InGeX 3 (Cl, Br, I) halide perovskites using density functional theory approach is main objective this study. The investigation reveals that substituting bigger halogen atoms (Br with smaller (Cl) enhances structural stability compound. largest values lattice constant unit cell volumes are found for InGeI Formation energy born criteria also calculated, which comprehend compounds as chemically mechanically stable. Elastic constants, mechanical properties, anisotropy behavior analyzed. explicitly demonstrates InGeCl has superior ductility, machinability, hardness well. nature all our studied been discussed visualized through three‐dimensional contour maps. Employing GGA‐PBE HSE06 functional, band gap each perovskite determined. In compounds, a direct was observed at high symmetrical point, R . properties perovskites, including dielectric function, absorption coefficient, conductivity, reflectivity, refractive index, extinction have Overall, results conclude preferred material choice effective performance in multijunctional solar cells optoelectronic devices.

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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Tuning band gap and improving optoelectronic properties of lead-free halide perovskites FrMI3 (M= Ge, Sn) under hydrostatic pressure

Solid State Communications, Год журнала: 2024, Номер 396, С. 115759 - 115759

Опубликована: Ноя. 15, 2024

Язык: Английский

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A first-principles study of dynamically stable non-toxic photovoltaic Mg₃PX₃ (X = Cl and Br) compounds

RSC Advances, Год журнала: 2025, Номер 15(13), С. 10085 - 10105

Опубликована: Янв. 1, 2025

Inorganic, non-toxic halide perovskites have emerged as photovoltaic field breakthroughs because of their outstanding physical properties, which make them viable for sustainable energy systems.

Язык: Английский

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Pressure-guided band gap tuning from the ultraviolet to the visible region and enhancing optoelectronic features of inorganic AMgCl3 (A = Ga, In, and Tl) perovskites

Computational Condensed Matter, Год журнала: 2025, Номер 43, С. e01047 - e01047

Опубликована: Апрель 14, 2025

Язык: Английский

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Theoretical insights into novel Ba3MX3 (M = P, Sb; X = F, Cl) perovskites for advanced optoelectronics: A first-principles DFT study

Computational and Theoretical Chemistry, Год журнала: 2025, Номер unknown, С. 115239 - 115239

Опубликована: Апрель 1, 2025

Язык: Английский

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First principles analysis of the impact of pressure on the properties of the inorganic Sr3SbBr3 perovskite for energy harvesting

Materials Science and Engineering B, Год журнала: 2025, Номер 318, С. 118327 - 118327

Опубликована: Апрель 18, 2025

Язык: Английский

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