A precise prediction of structure stability and hydrogen storage capability of KCdH3 perovskite hydride using density functional theory calculations

Journal of Energy Storage, Journal Year: 2024, Volume and Issue: 100, P. 113734 - 113734

Published: Sept. 13, 2024

Language: Английский

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A Theoretical Insight into the Physical Characteristics of Double Perovskite Rb₂TlInBr₆ for Renewable Energy Applications

Crystal Research and Technology, Journal Year: 2024, Volume and Issue: 59(3)

Published: Feb. 26, 2024

Abstract Metal halide perovskites have gained prominence in optoelectronics recently, thanks to their unique optical and electrical properties, along with adaptable morphologies. The current work reports the electronic, structural, mechanical, optical, thermoelectric traits of Rb 2 TlInBr 6 for very first time. confirmation thermodynamic stability is evidenced by negative value formation energy, while structural established calculating values tolerance factor octahedral tilting. Elastic constants (C ij ) mechanical attributes are evaluated assess perovskites’ ability resist external strains. Electronic band structures computed GGA mBJ potentials depict a semiconducting nature containing indirect bandgap 1.8 2.42 eV, respectively. Optical characteristics ensure that it can be used effectively optoelectronic applications. An insight into characteristic assessed through BoltzTraP code. conductivity ZT reveal utilized green energy devices.

Language: Английский

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First principle study of X2GaAgCl6 (X = Cs, Rb) double perovskites: structural, mechanical, vibrational, electronic, optical, SLME, thermoelectric, and thermodynamic properties for solar cell applications

Environmental Science and Pollution Research, Journal Year: 2024, Volume and Issue: 31(24), P. 34881 - 34895

Published: May 7, 2024

Language: Английский

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First-principles analysis to assess the solar water splitting and hydrogen storage capabilities of Cs2XGaH6 (X= Al, Na)

International Journal of Hydrogen Energy, Journal Year: 2024, Volume and Issue: 83, P. 124 - 132

Published: Aug. 10, 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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Investigations of the structural, mechanical and optoelectronic attributes of Rb2BB'Tl I6 ( B'= As, Ga) double perovskites for photovoltaics

Research Square (Research Square), Journal Year: 2024, Volume and Issue: unknown

Published: Feb. 1, 2024

Abstract Double perovskites based on rubidium have demonstrated potential for obtaining high solar cell power conversion efficiencies. Their distinct crystal structure and electrical characteristics influence these materials' as effective light absorbers. In this present manuscript, a detailed scrutiny of the physical aspects halide Rb 2 TlAsI 6 TlGaI is presented using density functional theory framework implanted in Wien2K code using. Modified Becke Johnson employed to treat exchange-correlation effects. A computed tolerance factor, octahedral tilting, formation energy ensure structural thermodynamic stability given structures. Three independent elastic constants mechanical properties were Thomas Charpin method. Ductile nature brittle revealed from attributes. Electronic direct bandgap (1.09 eV) an indirect (1.2 . Optical indicate polarization absorption incident light, which suitable photovoltaic applications visible spectrum.

Language: Английский

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A DFT approach to correlate the physical characteristics of novel chalcopyrites ASbN₂(A = Li, Na) for green technology

RSC Advances, Journal Year: 2024, Volume and Issue: 14(8), P. 5617 - 5626

Published: Jan. 1, 2024

Semiconductor chalcopyrite compounds have been a subject of research interest due to their diverse range physical properties that captured the attention scientists. In this ongoing research, we examined characteristics LiSbN

Language: Английский

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First-principles screening of XSbF₃ (X = Ba and Ra) fluoroperovskites: an insight into structural, optoelectronic and thermal properties

Physica Scripta, Journal Year: 2024, Volume and Issue: 99(6), P. 0659b3 - 0659b3

Published: May 2, 2024

Abstract This work presents a computational study of the physical properties such as structural, electronic, optical and thermal XSbF 3 (X = Ba Ra) fluoroperovskites. The calculations were performed using density functional theory (DFT) in conjunction with Quantum Espresso code. stability crystal structure compounds is determined by binding energy ( E mathvariant="normal">b stretchy="false">) computations. values for BaSbF RaSbF are − 19.25 20.04 mathvariant="normal">eV respectively, indicating that both studied stable. optimized lattice constants 5.03 5.06 Å, respectively. evaluation electronic conducted band structure, total states (DOS), partial (PDOS). It observed from PDOS plots p-states Sb F whereas d-states X atoms have major contribution formation structure. Various been computed compared. static value ε 1 0 highlights metallic nature while stands out having highest recorded 2 . maximum n ω 8.46 6.86 respectively their potential photoelectric applications. Furthermore when examining it evident BaSbF3 compound material storage because its higher electron at 2.36 KJ/N.mol lower free −2.55 compared to RaSbF3 compound. On other hand, an efficient catalysis due high ability absorb heat external source, first investigation compounds, which provides valuable insights into sb-based fluroperovskites

Language: Английский

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Spin-polarized analysis of the magneto-electronic, mechanical and optical response of double perovskites Cs2XCeI6 (X=Li, Na): A DFT study

Materials Science in Semiconductor Processing, Journal Year: 2024, Volume and Issue: 181, P. 108645 - 108645

Published: June 27, 2024

Language: Английский

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First-Principles evaluation of Lead-Free X2NaIO6 (X=Sr, Ba) Double-Perovskite: For optoelectronic and solar cell applications

Chemical Physics, Journal Year: 2024, Volume and Issue: 586, P. 112405 - 112405

Published: Aug. 1, 2024

Language: Английский

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