Investigating the Multifaceted Characteristics of Ba2FeWO6 Double Perovskite: Insights from Density Functional Theory

Journal of Molecular Graphics and Modelling, Journal Year: 2024, Volume and Issue: 132, P. 108834 - 108834

Published: July 27, 2024

Language: 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, Journal Year: 2023, Volume and Issue: 299, P. 171590 - 171590

Published: Dec. 30, 2023

Language: 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, Journal Year: 2024, Volume and Issue: 153, P. 107554 - 107554

Published: May 8, 2024

Language: Английский

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Deciphering dimensional transition effects in Bi2Se3 and Bi2Te3 topological insulators

Materials Science in Semiconductor Processing, Journal Year: 2024, Volume and Issue: 186, P. 109019 - 109019

Published: Oct. 28, 2024

Language: 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, Journal Year: 2025, Volume and Issue: 190, P. 109269 - 109269

Published: Jan. 23, 2025

Language: 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, Journal Year: 2025, Volume and Issue: 98(3)

Published: March 1, 2025

Language: 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, Journal Year: 2025, Volume and Issue: unknown

Published: April 30, 2025

Language: 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, Journal Year: 2025, Volume and Issue: unknown, P. 130276 - 130276

Published: Jan. 1, 2025

Language: 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, Journal Year: 2025, Volume and Issue: 46(8)

Published: March 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.

Language: 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, Journal Year: 2025, Volume and Issue: unknown

Published: May 6, 2025

Language: Английский

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