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), Год журнала: 2025, Номер unknown

Опубликована: Март 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.

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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First principles study of structural, electronic, optical and thermoelectric properties of Ag3XY2 (X = Cu, Cd, Zn: Y Se, Te)

Solid State Sciences, Год журнала: 2024, Номер 153, С. 107554 - 107554

Опубликована: Май 8, 2024

Язык: Английский

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Deciphering dimensional transition effects in Bi2Se3 and Bi2Te3 topological insulators

Materials Science in Semiconductor Processing, Год журнала: 2024, Номер 186, С. 109019 - 109019

Опубликована: Окт. 28, 2024

Язык: Английский

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Density functional theory based computation of the optoelectronic properties of double perovskites A2InAgBr6 (A= Na, Cs, Rb, and K) and their performance assessment as absorber for photovoltaic applications

Materials Science in Semiconductor Processing, Год журнала: 2025, Номер 190, С. 109269 - 109269

Опубликована: Янв. 23, 2025

Язык: Английский

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Theoretical study of vacancy-ordered rubidium double perovskites (Rb2VBr6, Rb2CrBr6, and Rb2MnBr6) for spintronics, optoelectronics and thermoelectronics applications

Physics Letters A, Год журнала: 2025, Номер unknown, С. 130276 - 130276

Опубликована: Янв. 1, 2025

Язык: Английский

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DFT study of the novel double perovskite Sr2PrRuO6: structural, electronic, optical, magnetic, and thermoelectric properties

The European Physical Journal B, Год журнала: 2025, Номер 98(3)

Опубликована: Март 1, 2025

Язык: Английский

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DFT Insights Into the Structural, Stability, Elastic, and Optoelectronic Characteristics of Na₂LiZF₆ (Z = Ir and Rh) Double Perovskites for Sustainable Energy

Journal of Computational Chemistry, Год журнала: 2025, Номер 46(8)

Опубликована: Март 30, 2025

ABSTRACT Halide perovskites have gained significant attention due to their tunable bandgaps and environmentally friendly properties, making them strong candidates for advanced optoelectronic applications. In this study, we employed the FP‐LAPW method explore structural, electronic, optical properties of Na 2 LiZF 6 (Z = Ir Rh). Our findings confirm stability cubic phase through a Goldschmidt tolerance factor 0.99 negative formation energies −3.34 Ry LiIrF −3.22 LiRhF . Additionally, phonon dispersion analysis verifies dynamic stability. Mechanical indicates that these materials are structurally robust, with bulk moduli 84.21 80.48 GPa, while ductile nature is supported by Pugh's ratios 2.21 2.41, respectively. From an electronic perspective, both compounds exhibit indirect 4.05 3.98 eV, suitable UV Optical studies further reveal absorption, static dielectric constants 1.42 1.50, along refractive indices ( n (0)) 1.19 1.22. These characteristics make Rh) promising next‐generation photodetectors light‐emitting devices.

Язык: Английский

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Structural, Mechanical, Anisotropy, Electronic and Optical Insights into BaCuX3 (X = Br, I) Perovskites for Next-Generation Photovoltaics

Journal of Inorganic and Organometallic Polymers and Materials, Год журнала: 2025, Номер unknown

Опубликована: Апрель 30, 2025

Язык: Английский

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Study of Electronic, Optical, Mechanical, and Thermoelectric Aspects of Double Perovskite Oxides Ba2CaMO6 (M = S/Se) for Solar Cells and Transport Applications

Journal of Inorganic and Organometallic Polymers and Materials, Год журнала: 2025, Номер unknown

Опубликована: Май 6, 2025

Язык: Английский

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