Opto‐electronic and thermophysical characteristics of A₂TlAgF₆ (A = Rb, Cs) for green technology applications

Journal of Computational Chemistry, Год журнала: 2024, Номер 45(18), С. 1576 - 1586

Опубликована: Март 22, 2024

Abstract Lead‐free double perovskites are unique materials for transport and optoelectronic applications that use clean resources to generate energy. Using first‐principle computations, this study thoroughly investigates the structural, thermoelectric, optical attributes of A 2 TlAgF 6 (A = Rb, Cs). Tolerance factor formation energy estimates used verify these exist in cubic phase. Elastic constants with high melting temperature values ductile when evaluated mechanical stability using Born criterion. The absorption band is adjusted from 4 eV via gaps 1.88 1.99 eV, as indicated by structures. Analysis properties reveals perfect visible spectrum, whole polarization, low loss. Furthermore, thermoelectric assessed at 300, 500, 700 K range −0.5 3 chemical potential ( μ ). exhibit significant improvements Figure Merit scale due their elevated electrical conductivity, Seebeck coefficient, extremely thermal conductivity values.

Язык: Английский

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Theoretical Investigation of a new Double Perovskites of Rb2CuSbZ6 (Z = F, Br, and I) for Sustainable Technologies

Journal of Inorganic and Organometallic Polymers and Materials, Год журнала: 2024, Номер unknown

Опубликована: Июль 27, 2024

Язык: 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, Год журнала: 2024, Номер 62, С. 739 - 748

Опубликована: Март 15, 2024

Язык: Английский

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DFT insights into bandgap engineering of lead-free LiMCl3 (M = Mg, Be) halide perovskites for optoelectronic device applications

Scientific Reports, Год журнала: 2025, Номер 15(1)

Опубликована: Фев. 26, 2025

Abstract In this theoretical analysis, the pressure-dependent structural, electronic, mechanical, and optoelectronic properties of LiMCl 3 (M = Mg, Be) have been calculated using density functional theory within framework GGA PBE hybrid HSE06 functional. At ambient pressure, lattice parameters match well with previously reported values, validating accuracy study. Geometry optimization reveals that under increasing hydrostatic both unit cell volume decrease. Additionally, band structure exhibits notable phenomena over pressure range from 0 to 100 GPa. For LiMgCl compound, bandgap decreases an indirect 4 eV a direct 2.563 eV. Similarly, LiBeCl shows 2.388 0.096 The optical , including absorption coefficient, reflectivity, refractive index, dielectric function, conductivity, throughout study varying conditions. analysis Be, Mg) enhance thereby rendering these materials more suitable for applications. To assess stability compounds, elastic constants were analyzed, indicating ductile anisotropic characteristics different These investigated are use in devices due their favorable physical circumstances.

Язык: Английский

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DFT-based (HSE06) investigation of band gap engineering: Optoelectronic, mechanical and thermodynamic insights in Cs2AgBiY6 (Y Br, I) for photovoltaic applications

Micro and Nanostructures, Год журнала: 2024, Номер 190, С. 207840 - 207840

Опубликована: Апрель 4, 2024

Язык: Английский

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Insights into optoelectronic behaviors of novel double halide perovskites Cs2KInX6 (X = Br, Cl, I) for energy harvesting: First principal calculation

Physica B Condensed Matter, Год журнала: 2024, Номер 677, С. 415699 - 415699

Опубликована: Янв. 22, 2024

Язык: Английский

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First-principles prediction of antimony based XSbF3 (X = Be, Mg, Ca and Sr) fluoroperovskites: An insight into structural, optoelectronic and thermal properties

Physica B Condensed Matter, Год журнала: 2024, Номер 685, С. 415986 - 415986

Опубликована: Апрель 17, 2024

Язык: Английский

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Ab initio exploration of A2AlAgCl6 (A = Rb, Cs): unveiling potentials for UV optoelectronic applications

Journal of Molecular Modeling, Год журнала: 2024, Номер 30(6)

Опубликована: Июнь 1, 2024

Язык: Английский

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Exploration of lead-free novel double perovskite halides Na2TlBiX6 (X = Cl, Br, I) for flexible memory devices: Using DFT approach

Materials Chemistry and Physics, Год журнала: 2024, Номер 324, С. 129680 - 129680

Опубликована: Сен. 1, 2024

Язык: Английский

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Flexibility potential of Cs2BX6 (B = Hf, Sn, Pt, Zr, Ti; X = I, Br, Cl) with application in photovoltaic devices and radiation detectors

Journal of Energy Chemistry, Год журнала: 2024, Номер 95, С. 271 - 287

Опубликована: Март 27, 2024

Язык: Английский

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