Unraveling lead-free Fr-based perovskites FrQCl3 (Q = Ca, Sr) and their pressure induced physical properties: DFT analysis for advancing optoelectronic performance

Journal of Physics and Chemistry of Solids, Год журнала: 2024, Номер 193, С. 112211 - 112211

Опубликована: Июль 22, 2024

Язык: Английский

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Investigation of the structural, electronic, mechanical, and optical properties of NaXCl₃ (X = Be, Mg) using density functional theory

RSC Advances, Год журнала: 2023, Номер 13(41), С. 28395 - 28406

Опубликована: Янв. 1, 2023

In our pursuit of enhancing material performance, focus is centered on the investigation sodium-based halide perovskites, specifically NaXCl3 (where X = Be & Mg). We are utilizing first-principles methods based density functional theory (DFT) to delve into these materials' properties and potential improvements. This executed using WIEN2K code, aiming uncover a deeper understanding enhancements. this study, we utilize Full Potential Linear Augmented Plane Wave (FP-LAPW) approach analyze structural, mechanical, electronic, optical cubic perovskite materials (X Be, employ Birch-Murnaghan fitting curve assess structural stability compounds, in each case, compound demonstrates its optimal or ground state. The existence real frequencies serves as confirmation phonon for both compounds. To determine elastic characteristics, IRelast Package used. involves calculating constants, which that compounds have anisotropic, ductile demonstrate mechanical stability. investigate electronic by analyzing states band structure. Both exhibit an indirect gap energy 4.15 eV NaBeCl3 4.16 NaMgCl3. total partial gain insight contributions different Furthermore, including dielectric function, absorption coefficient, refractive index, reflectivity, investigated across spectrum ranging from 0 15 eV. These findings can offer comprehensive development advanced devices with improved efficiency enhanced capabilities. they capacity inspire experimental researchers further field subsequent explorations.

Язык: Английский

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DFT Insights on the Future Prospects of Ba2PrXO6 (X = Ir, Pt) Double Perovskites for High-Energy Applications

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

Опубликована: Сен. 6, 2024

Язык: Английский

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A DFT approach to explore the structural, mechanical, and optoelectronic of indium-based InXY3 (X = Ca, Sr, Ba; Y = Cl, Br) halide perovskites for photoelectric applications

Physics Letters A, Год журнала: 2025, Номер 533, С. 130243 - 130243

Опубликована: Янв. 7, 2025

Язык: Английский

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Exploring the properties of quaternary X2NaTlF6 (X = Cs, Rb) halide double perovskite materials for energy conversion, harvesting, and storage using density functional theory

Optical and Quantum Electronics, Год журнала: 2023, Номер 56(1)

Опубликована: Ноя. 23, 2023

Язык: Английский

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Insight into the structural, elastic, phonon dispersions, and optoelectronic properties of Cs2YXCl6 (X = In, Tl) double perovskites for solar cells and energy conversion applications

Optik, Год журнала: 2023, Номер 299, С. 171590 - 171590

Опубликована: Дек. 30, 2023

Язык: Английский

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Revealing the remarkable structural, electronic, elastic, and optical properties of Zn-based fluoropervskite ZnXF3 (x = Sr, Ba) employing DFT

Indian Journal of Physics, Год журнала: 2024, Номер 98(10), С. 3559 - 3570

Опубликована: Март 24, 2024

Язык: Английский

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Investigating the structural, elastic, and optoelectronic properties of LiXF3 (X = Cd, Hg) using the DFT approach for high-energy applications

Optical and Quantum Electronics, Год журнала: 2023, Номер 56(2)

Опубликована: Дек. 14, 2023

Язык: Английский

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Phase stability and mechanical properties of Ta enriched TiTaNbZrMo refractory high entropy alloys

Journal of Alloys and Compounds, Год журнала: 2024, Номер 989, С. 174408 - 174408

Опубликована: Апрель 5, 2024

Язык: Английский

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Forecasting optical response in lieu of electronic properties of TlCaF ₃ via halogen substitution for UV filtration: a DFT perspective

Molecular Simulation, Год журнала: 2024, Номер 50(12), С. 729 - 742

Опубликована: Май 16, 2024

It is demonstrated that the substitution of Cl, B, and I at different concentrations in TlCaF3 significantly alters phase, electronic band structure optical, elastic, mechanical anisotropic properties material. At 2.81% 5.63% all substituted elements, cubic phase transforms into a pseudo-cubic tetragonal phase. With addition substitutional atoms, systematic considerable narrowing bandgap seen, it can be either direct or indirect depending on symmetrical positions. The shrinking addressed, part, via total/partial/elemental density states (DOS) line with structural variations. From optical response, refractive index rises atoms. According to stability requirements for each substitution, determined elastic constants structures match. Additionally, using parameters, possible estimate unique features evaluate ductility brittleness pure compounds. Furthernore, Br I-atoms' would make them suitable choice improved optimisation ultraviolet filters (UVF) due existence their absorption spectra ultra-violet region modification structural, electrical, properties.

Язык: Английский

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