Scrutinize the physical attributes of thermodynamically and elastically stable double perovskite oxides Ba2CdXO6 (X = Mo, U) for optoelectronics, photocatalytic and green technology

Computational Materials Science, Год журнала: 2023, Номер 232, С. 112674 - 112674

Опубликована: Ноя. 25, 2023

Язык: Английский

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First-principles investigations of the mechanically and thermodynamically stable potassium-based double perovskites K2TlAsX6 (X = Cl, Br) for optoelectronic and renewable applications

Materials Science and Engineering B, Год журнала: 2023, Номер 298, С. 116830 - 116830

Опубликована: Авг. 30, 2023

Язык: Английский

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Effect of bandgap tunability on the physical attributes of potassium-based K2CuBiX6 (X = I, Br, Cl) double perovskites for green technologies

Inorganic Chemistry Communications, Год журнала: 2024, Номер 162, С. 112206 - 112206

Опубликована: Фев. 14, 2024

Язык: Английский

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Tuning the thermoelectric and optoelectronic attributes of lead-free novel fluoroperovskites Cs2BB'F6 (B = Rb, In, Na and B'=Ir, As, Rh): A first-principles investigation

Journal of Physics and Chemistry of Solids, Год журнала: 2024, Номер 190, С. 111934 - 111934

Опубликована: Фев. 20, 2024

Язык: Английский

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First-principles investigations on the structural, optoelectronic, mechanical and transport properties of new stable lead-free double perovskites Cs2BB′I6 (B = Ag/Rb, B′ = Bi/Ga) halides

Materials Science and Engineering B, Год журнала: 2024, Номер 301, С. 117176 - 117176

Опубликована: Янв. 19, 2024

Язык: Английский

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A comprehensive theoretical analysis of the physical attributes of cesium-based Cs2LiTlCl6 double perovskites for eco-friendly technologies

Physica B Condensed Matter, Год журнала: 2024, Номер 677, С. 415729 - 415729

Опубликована: Янв. 27, 2024

Язык: Английский

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Unveiling the mechanical, structural, thermoelectric, and optoelectronic potential of K2NaGaBr6 and K2RbTlBr6 double perovskites for sustainable technologies

Solar Energy, Год журнала: 2024, Номер 273, С. 112502 - 112502

Опубликована: Апрель 5, 2024

Язык: Английский

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A DFT approach to explore the structural, optoelectronic, mechanical, and thermoelectric attributes of lead-free RbInX₃ (X = I, Br, Cl) halide perovskites for renewable energy applications

Physica Scripta, Год журнала: 2024, Номер 99(5), С. 055947 - 055947

Опубликована: Март 20, 2024

Abstract Halide perovskites are significant due to their versatility and high performance in optoelectronics green technologies. This paper thoroughly investigates the structural, elastic, optoelectronic transport characteristics of RbInX 3 (X = I, Br, Cl) using density functional theory (DFT) embedded Wein2K. Modified Becke Johnson as an exchange correlation potential is used evaluate physical characteristics. Structural stability achieved with tolerance factor octahedral tilting along optimization curves. A metallic character detected RbInI . However, replacement I Br Cl atoms results indirect band gap 0.9 eV 1.95 at (L-X) symmetry points, respectively. The elastic constants utilized determine parameters that ensure structural perovskites. Cauchy pressure Poisson’s ratio indicate ductile nature all studied phases. thermal behavior evaluated through computation Debye temperature. Furthermore, insight into material’s interaction electromagnetic radiation accessed optical parameters. absorption 1.49 for , 1.65 RbInBr 2.57 RbInCl show light emitting devices. semi-classical Boltzmann employed compute thermoelectric properties, which possess electrical conductivities 3.068 × 10 19 S m –1 1.88 1.76 1200 K, ZT value 0.74 0.73, while exhibit lowest 0.04 K. examined promising renewable energy applications.

Язык: Английский

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First-Principles Analysis on the Optoelectronic, Structural, Elastic and Transport Characteristics of Novel Fluoroperovskites Cs₂TlAgF₆ for Green Technology

ECS Journal of Solid State Science and Technology, Год журнала: 2024, Номер 13(3), С. 033006 - 033006

Опубликована: Март 4, 2024

Cs-based perovskites hold immense significance in the field of green technology due to their unique properties, offering promising avenues for efficient, low-cost devices. In this theoretical work, DFT has been employed extensively scrutinize physical properties double fluoroperovskites Cs 2 TlAgF 6 . The modified Becke Johnson functional was used take exchange-correlation effects into consideration accurately. From calculated value formation energy, volume optimization curve, Goldsmith tolerance factor and octahedral tilting, structural stability is demonstrated. band structure depicts a direct bandgap 2.21 eV, proving its semiconducting nature. This study also assessed mechanical detail, showing ductile character A thorough examination optical characteristics reveals potential application variety photovoltaic devices strong absorption visible region. transport attributes are accessed through large ZT other thermal parameters. With exceptional heat-to-electricity conversion material shows promise applications thermoelectric devices, sustainable way generate electricity from waste heat. larger 0.788 that exhibit sufficient generating energy

Язык: Английский

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The physical attributes of rubidium-based Rb2TlRhF6 double perovskite halide: A first-principles investigation

Physica B Condensed Matter, Год журнала: 2024, Номер 685, С. 416000 - 416000

Опубликована: Апрель 22, 2024

Язык: Английский

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