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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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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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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First-principles study of structural, mechanical, optical, and electronic properties of double perovskite RbBa2Ti3O10 material for photocatalytic applications

International Journal of Hydrogen Energy, Год журнала: 2024, Номер 78, С. 1123 - 1132

Опубликована: Июль 2, 2024

Язык: Английский

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Investigations of the Structural, Mechanical and Optoelectronic Attributes of Rb2TlB′I6 (B′ = As, Ga) Double Perovskites for Photovoltaics

Journal of Inorganic and Organometallic Polymers and Materials, Год журнала: 2024, Номер 34(9), С. 3984 - 3994

Опубликована: Апрель 16, 2024

Язык: Английский

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A precise prediction of structure stability and hydrogen storage capability of KCdH3 perovskite hydride using density functional theory calculations

Journal of Energy Storage, Год журнала: 2024, Номер 100, С. 113734 - 113734

Опубликована: Сен. 13, 2024

Язык: Английский

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A Theoretical Insight into the Physical Characteristics of Double Perovskite Rb₂TlInBr₆ for Renewable Energy Applications

Crystal Research and Technology, Год журнала: 2024, Номер 59(3)

Опубликована: Фев. 26, 2024

Abstract Metal halide perovskites have gained prominence in optoelectronics recently, thanks to their unique optical and electrical properties, along with adaptable morphologies. The current work reports the electronic, structural, mechanical, optical, thermoelectric traits of Rb 2 TlInBr 6 for very first time. confirmation thermodynamic stability is evidenced by negative value formation energy, while structural established calculating values tolerance factor octahedral tilting. Elastic constants (C ij ) mechanical attributes are evaluated assess perovskites’ ability resist external strains. Electronic band structures computed GGA mBJ potentials depict a semiconducting nature containing indirect bandgap 1.8 2.42 eV, respectively. Optical characteristics ensure that it can be used effectively optoelectronic applications. An insight into characteristic assessed through BoltzTraP code. conductivity ZT reveal utilized green energy devices.

Язык: Английский

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