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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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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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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Chemical effect of alkaline-earth metals (Be, Mg, Ca) substitution of BFe2XH hydride perovskites for applications as hydrogen storage materials: A DFT perspective

International Journal of Hydrogen Energy, Journal Year: 2024, Volume and Issue: 79, P. 1191 - 1200

Published: July 14, 2024

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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Comprehensive Investigation of Perovskite Materials for Photocatalytic, Photovoltaic, and Optoelectronic Applications: Recent and Advance Challenges and Goals

Green Energy and Environmental Technology, Journal Year: 2024, Volume and Issue: 3

Published: Aug. 1, 2024

Energy and environment are two of the most important issues our time on a worldwide scale. Photocatalysis is environmentally friendly answer to these issues. Perovskite-based materials have sparked attention due their low cost lack toxicity. Substitutable solar energy semiconductor photocatalytic technologies essential ways reduce or avert global catastrophes concerns. It estimated that over one thousand different such as KGaO 3 RbMg 2 Ti O 10 been tested for potential photocatalysts recently. Among many endeavors, production seen crucial technique using long-term environmental reasons. Many (RbGaO ) previously combined. A photoelectrochemical cell device converts light electricity via reaction. The sun major source power. Clean hydrogen generated by photocatalyst, which removes both inorganic organic contaminants from water. Photocatalysts operate whole spectrum developed result significant advances in this area. various produced so far, single- double-perovskite-based received lot attention.

Language: Английский

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Computational study of the mechanical stability, hydrogen storage and optoelectronic properties of new perovskite hydrides CsXH3 (X = Ca, Sr and Ba)

Inorganic Chemistry Communications, Journal Year: 2024, Volume and Issue: 170, P. 113335 - 113335

Published: Oct. 19, 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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