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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Indirect to Direct Band Gap Transition of ABI3 (A = Rb, Cs; B = Ca, Sr) Perovskites under Hydrostatic Pressure for Photovoltaic and Optoelectronic Applications: A DFT Study

Physica B Condensed Matter, Год журнала: 2024, Номер unknown, С. 416538 - 416538

Опубликована: Сен. 1, 2024

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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Impact of halogen atom modifications on the band structures and optical properties of XC5 (X=As, P): A first-principles study

Materials Today Communications, Год журнала: 2025, Номер 44, С. 111831 - 111831

Опубликована: Фев. 14, 2025

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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