Exploring the structural, hydrogen storage capacity, electronic and optical properties of H-rich AlHx(x=4, 5 and 6) hydrogen storage materials: A first-principles study

International Journal of Hydrogen Energy, Journal Year: 2024, Volume and Issue: 82, P. 1308 - 1313

Published: Aug. 8, 2024

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 Structural, Electronic, Optical, Mechanical, and Thermodynamic Properties of Perovskite RbX2Ta3O10 (X = Ca and Mg) Materials for Photocatalytic Applications: A DFT Insights

Journal of Inorganic and Organometallic Polymers and Materials, Journal Year: 2024, Volume and Issue: unknown

Published: Aug. 5, 2024

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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Investigation of semiconductor to metallic transitions of perovskite CsGeCl3 material through induced pressure: a DFT calculation for photovoltaic and optoelectronic applications

Materials for Renewable and Sustainable Energy, Journal Year: 2024, Volume and Issue: 14(1)

Published: Nov. 20, 2024

Abstract First-principle investigations explore materials science for functional purposes. The physical properties of CsGeCl 3 are investigated under pressure in steps 1.0 GPa. CASTEP and GGA-PBE technique is used to understand the characteristics cubic-based crystal structures with space group 221. energy bandgap (BG) exhibited direct semiconductors metallic transition nature at pressures its value decreased from 1.06 0.0 eV. It observed during computations that it maintains cubic phase lattice parameters decreasing 5.33 5.02 Å. A thorough analysis optical shows UV spectrum region corresponds strong peaks properties, a slight shift towards greater energies. Additionally, satisfies Born stability mechanical has an anisotropic (A) due factor (0.529 1.501) unity. ductile indicated by Poisson scale (0.260 0.289) limits Pugh’s ratio (1.751 2.037). If Cauchy (C p ) low, material non-metallic behavior, high pressures, range 1.299 9.961 As result, said suitable photovoltaic optoelectronic activity.

Language: Английский

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Study of Ultra-wide bandgap Beryllium based Perovskite ZBeF3 (Z = Na, Rb, Cs) Alloys for Smart Window Applications: A DFT Insights

Computational Condensed Matter, Journal Year: 2024, Volume and Issue: 41, P. e00958 - e00958

Published: Sept. 4, 2024

Language: Английский

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Investigation of structural, electronic, optical, and mechanical properties of perovskite CsPbBr3 material through induced pressure for photovoltaic applications: A DFT Insights

Computational and Theoretical Chemistry, Journal Year: 2024, Volume and Issue: unknown, P. 114889 - 114889

Published: Sept. 1, 2024

Language: Английский

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Computational insights of double perovskite Na2CaCdH6 hydride alloy for hydrogen storage applications: a DFT investigation

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

Published: Oct. 23, 2024

Prospective use of perovskite hydride materials in H storage a crucial element clean energy systems has drawn lot attention. The structural, electrical, mechanical, thermodynamic, and qualities Na

Language: Английский

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Enhanced Stability and Optical Performance of Mapbi₃ Perovskite Films Through B4pbf₄ Ionic Liquid Integration: A Route to Durable Photovoltaics

Published: Jan. 1, 2025

An ionic liquid (B4PBF₄) was synthesized and characterized using spectroscopic techniques, incorporating it in different proportions (0.25, 0.5, 1.5% w/w) into thin perovskite films. The results show that 1.5 % concentration significantly improves the optical properties by minimizing trap states preventing charge recombination. XPS analysis indicates a strong interaction between lead halides at this proportion. Additionally, photovoltaic devices fabricated with percentage achieved higher efficiency. In terms of stability, also prevented water absorption on surface, delaying film degradation up to 500 h.

Language: Английский

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Computational study of physical properties of double perovskite RbBa2Zr3O10 material for photocatalytic applications: DFT insights

Materials Science in Semiconductor Processing, Journal Year: 2025, Volume and Issue: 188, P. 109255 - 109255

Published: Jan. 5, 2025

Language: Английский

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