Theoretical prediction of perovskite ARH3 (A = K, Li, Rb; R Ca, Sr) hydride materials for hydrogen storage applications: A DFT investigation

International Journal of Hydrogen Energy, Journal Year: 2024, Volume and Issue: 79, P. 1472 - 1482

Published: July 14, 2024

Language: Английский

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Computational insights of double perovskite X2CaCdH6 (X = Rb and Cs) hydride materials for hydrogen storage applications: A DFT analysis

International Journal of Hydrogen Energy, Journal Year: 2024, Volume and Issue: 79, P. 514 - 524

Published: July 8, 2024

Language: Английский

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Investigation of ultra wide bandgap Flouro-perovskite materials RBeF3 (R K and Li) for smart window applications: A DFT study

Heliyon, Journal Year: 2024, Volume and Issue: 10(7), P. e29143 - e29143

Published: April 1, 2024

The human body is affected by ultraviolet radiation because it can penetrate and harm bodily cells. Although skin cancer early aging are consequences of prolonged exposure to (UV) rays, sun rays signify immediate excessive exposure. In this context, some structural, optical, electrical, mechanical properties the beryllium-based cubic fluoro-perovskite RBeF

Language: Английский

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First-principles calculation to investigate structural, electronic, optical, and thermodynamics properties of perovskite KXO3 (K Ta and Zn) alloys for photovoltaic and smart window applications

Physica B Condensed Matter, Journal Year: 2024, Volume and Issue: 687, P. 416116 - 416116

Published: May 17, 2024

Language: Английский

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Study of double perovskite materials RbX2Y3O10 (X Mg, Ca, Y Ti, Zr) for photocatalytic applications: A DFT insights

International Journal of Hydrogen Energy, Journal Year: 2024, Volume and Issue: 62, P. 739 - 748

Published: March 15, 2024

Language: Английский

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First-principles study of structural, mechanical, optical, and electronic properties of double perovskite RbBa2Ti3O10 material for photocatalytic applications

International Journal of Hydrogen Energy, Journal Year: 2024, Volume and Issue: 78, P. 1123 - 1132

Published: July 2, 2024

Language: Английский

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First principle investigation of tungsten based cubic oxide perovskite materials for superconducting applications: A DFT study

Journal of Physics and Chemistry of Solids, Journal Year: 2023, Volume and Issue: 186, P. 111813 - 111813

Published: Nov. 30, 2023

Language: Английский

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Pressure-driven modification of optoelectronic features of ACaCl3 (A = Cs, Tl) for device applications

Heliyon, Journal Year: 2024, Volume and Issue: 10(5), P. e26733 - e26733

Published: Feb. 23, 2024

Intending to advance the use of halide-perovskites in technological applications, this research, we investigate structural, electronic, optical, and mechanical behavior metal-halide perovskites ACaCl3 (A = Cs, Tl) through first-principle analysis assess their potential applications. Due applied hydrostatic pressure, interaction between constituent atoms increases, thereby causing lattice parameter decrease. The band structure reveals that gap nature transits from indirect direct at elevated pressure. Moreover, high electronic shows a notable contraction insulator (>5.0 eV) semiconductor region, which makes them promising for charge density map explores ionic covalent characteristics Cs/Tl–Cl Ca–Cl under pressured unpressurized environments. Induced pressure enhances optical conductivity as well absorption moves toward low-energy region (red shift), making advantageous optoelectronic Additionally, study properties ductility anisotropy were found be improved higher pressures than ambient conditions. Overall, will shed light on applications lead-free halide extreme

Language: Английский

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Computational investigation on physical properties of lead based perovskite RPbBr3 (R = Cs, Hg, and Ga) materials for photovoltaic applications

Scientific Reports, Journal Year: 2024, Volume and Issue: 14(1)

Published: Aug. 24, 2024

In the modern era, major problem is solving energy production and consumption. For this purpose, perovskite materials meet these issues fulfill at a low cost. Density functional theory Cambridge Serial Total Energy Package (CASTEP) are used to examine characteristics of cubic inorganic perovskites RPbBr3 (R = Cs, Hg, Ga). context generalized gradient approximation (GGA), ultrasoft pseudo-potential plane wave technique Perdew–Burke–Ernzerhof exchange–correlation for investigations. Structural, mechanical, electronics, optical properties investigated using CASTEP code. According structural properties, compounds have nature with space 221 (Pm3m). Compounds formation (− 3.46, − 2.21, 3.14 eV)of (CsPbBr3, HgPbBr3, GaPbBr3) phonon calculations studied find that stable. The results our investigation show narrow bandgaps direct kind, 1.85 eV CsPbBr3, 1.56 1.71 GaPbBr3, respectively, indicating they may be improve conductivity. Additionally, anisotropy (2.135, 3.651, 10.602), Pugh's ratio (1.87, 2.25, 2.14), Poison's (0.27, 0.31, 0.29) traits display ductile nature. CsPbBr3 compound showed significant conductivity absorption in terms their especially visible region, which makes them suitable use solar cell applications as well LED applications.

Language: Английский

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Study of Inorganic Perovskite RGaO3 (R = Rb and Na) Oxide Alloys for Photocatalytic Applications: A DFT Insights

Physica B Condensed Matter, Journal Year: 2024, Volume and Issue: 695, P. 416473 - 416473

Published: Aug. 30, 2024

Language: Английский

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