Investigation of Structural, Optoelectronic, Thermoelectric, and Elastic Properties for Sr2NaXO6 (X = Cl, Br, and I) Advanced Double Perovskite Semiconductors: Ab Initio Study

physica status solidi (b), Journal Year: 2025, Volume and Issue: unknown

Published: March 13, 2025

An in‐depth theoretical analysis for structural, optoelectronic, thermoelectric, and elastic characteristics of Sr2NaXO6 (X = Cl, Br, I) double perovskites the first time has been conducted; these analyses are undertaken using WIEN2k package accomplished within density functional theory. Both structural have executed PBEsol scheme; on other hand, improved modified Becke–Johnson (mBJ) scheme proposed by Koller et al. (KTB‐mBJ), electronic, optical, thermoelectric features, in addition to TB‐mBJ electronic properties adopted. The results parameters, energy formation, tolerance factor, octahedral factor reveal possibility experimental synthesis stable ideal cubic structure studied oxide perovskites. simulated band compounds represent that direct bandgap semiconductors, with increasing gap ( E g ) from Sr2NaClO6 Sr2NaIO6. Electronic show exhibit a 1.3538, 1.8073, 3.5202 eV Sr2NaClO6, Sr2NaBrO6, Sr2NaIO6, respectively, KTB‐mBJ potential scheme. quantities determined. Positive values Seebeck coefficient characterize p‐type nature compounds. At temperature 336.8 K, effect strength is same perovskites, value 253.18 μV K −1 . ZT 0.747, 0.734, 0.738 at 1000 respectively. optical such as dielectric function ε ω ), absorption α , parts complex refractive index exhibits high performance titled UV range. calculated constant related parameters mechanically brittle behavior. possible use optoelectronic applications. Moreover, it found notable visible range Sr2NaBrO6 light compound No studies published yet significant perovskite. Consequently, current research bridges both A detailed investigation into constants, mechanical properties, anisotropic behavior also carried out.

Language: Английский

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Structural, Mechanical, Electronic, Optical, and Thermoelectric Properties of Sr2XUO6 (X = Cr, Dy): A First Principles Investigation for Photovoltaic Uses

Journal of Physics and Chemistry of Solids, Journal Year: 2025, Volume and Issue: unknown, P. 112770 - 112770

Published: April 1, 2025

Language: Английский

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DFT Investigation of Structural, Electronic, Optical, Mechanical, and Thermoelectric Properties of Halide Perovskites XZnCl3(X = Ag, Au, Cu)

Physica B Condensed Matter, Journal Year: 2025, Volume and Issue: unknown, P. 417309 - 417309

Published: May 1, 2025

Language: Английский

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A first-principles investigation of lead-free novel direct band gap double perovskite oxides X2AlBiO6 (X = Mg, Ca, Ba) for …

Materials Chemistry and Physics, Journal Year: 2025, Volume and Issue: unknown, P. 130911 - 130911

Published: May 1, 2025

Language: Английский

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Computational Prediction on the Stability, Opto-electronic and Thermoelectric Properties of Double Perovskite Compound Sr2CrBiO6: a First Principles Investigation

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

Published: Nov. 25, 2024

Language: Английский

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First-principles insights into the optoelectronic, thermoelectric, and elastic properties of Cs2NaSbBr6 double perovskites for sustainable energy applications

AIP Advances, Journal Year: 2025, Volume and Issue: 15(3)

Published: March 1, 2025

In this study, first-principles calculations were performed by different functionals to investigate the structural, electronic, and optical properties of Cs2NaSbBr6 double perovskite using density functional theory. The computed lattice constants a = 8.220 Å, Generalized Gradient Approximation-Perdew–Burke–Ernzerhof (GGA-PBE), unit cell volume, V 392.789 Å3, formation enthalpy, ΔEf −1431.59 eV/atom, confirm structural stability thermodynamic feasibility material. tolerance factor τ 0.810 further supports its robustness. electronic structure analysis reveals bandgap 2.820 eV indicating potential for optoelectronic applications. band states (DOS) provide insights into properties. Partial DOS was also used discuss bonding nature strength among states. these phases have been analyzed reveal possible relevance in diverse fields. Optical properties, including strong absorption visible spectrum, suggest suitability photovoltaic energy-harvesting findings study highlight as promising candidate future experimental technological advancements renewable energy

Language: Английский

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Computational Exploration of Innovative Lead‐Free DPs X₂CdZnCl₆ (X = Na and K) DFT Analysis of Optoelectronic, Mechanical and Thermoelectric Performance

Advanced Theory and Simulations, Journal Year: 2025, Volume and Issue: unknown

Published: April 2, 2025

Abstract Based on DFT computation, the physical properties of newlead‐free double perovskites (DPs) X 2 CdZnCl 6 (X = Na and K) is carried out within WIEN2K software. The measured formation energy (ΔE f ) tolerance factor indicate cubic structure stabilities investigated materials. lattice parameters compounds K are equal to 9.98 A° 10.05 A°, respectively. examination electronic through nKTB‐mBJ demonstrates that lead free DPs exhibit semiconducting behavior with direct bandgap energy. analysis optical reveal examined have a stronger absorption property in UV region make them well suited for photovoltaic devices next‐generation technologies. Additionally, using BoltzTrap code, thermoelectric characteristics thoroughly examined. highest Seebeck coefficient values 218.32 254.29 µV −1 K, According calculations, maximum ZT 0.7 0.73 their potential as promising materials devices. acquired figure merit (ZT) indictes implementation

Language: Английский

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Exploration of Na-based NaXO3 (X = Ge, Si) oxide-perovskites: A density functional theory study

Computational and Theoretical Chemistry, Journal Year: 2024, Volume and Issue: 1240, P. 114842 - 114842

Published: Sept. 1, 2024

Language: Английский

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Structural analysis, fluorescence characteristics, and thermal radiation phenomena of Y2O3:Al3+/Er3+ materials doped with varying concentrations of Al3+ ions

Journal of Alloys and Compounds, Journal Year: 2024, Volume and Issue: unknown, P. 176817 - 176817

Published: Sept. 1, 2024

Language: Английский

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