Revealing vibrational, elastic, electro-optic, and thermoelectric aspects of double perovskites Na2ScCuX6 (X=Cl, Br) for energy harvesting applications by implementing DFT approach

Materials Chemistry and Physics, Год журнала: 2024, Номер 325, С. 129808 - 129808

Опубликована: Авг. 2, 2024

Язык: Английский

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Investigation of lead-free direct bandgap Ca2MAsO6 (M=Ga, In) double perovskites for optoelectronic and thermoelectric …

Materials Science in Semiconductor Processing, Год журнала: 2024, Номер 177, С. 108356 - 108356

Опубликована: Март 25, 2024

Язык: Английский

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Optoelectronic and thermoelectric analysis of halide stable double perovskite Rb2TlSbX6 (X = Cl, Br, I) via DFT calculations

Results in Physics, Год журнала: 2024, Номер 63, С. 107885 - 107885

Опубликована: Июль 20, 2024

To explore a good candidate for solar cell applications as an alternative to lead-independent materials, we calculated the structural and mechanical stability of Rb2TlSbX6 (X = Cl, Br, I) compounds with PBEsol potential. The optoelectronic thermoelectric behaviors these are computed TB-mBJ Our results indicate that materials possessed excellent structural, mechanical, thermal on basic values their Goldsmith's, elastic parameters negative formation energies. dynamic is observed through phonon dispersion curve found all dynamically stable. Poisson Pugh ratios positive value Cauchy's pressure ductile nature materials. We low direct bandgaps Rb2TlSbCl6, (1.486 eV), Rb2TlSbBr6 (2.07 Rb2TlSbI6 (1.04 eV) unlike majority halide double perovskite family have large bandgap in literature. In addition, optical characteristics show absorption conductivity reflectivity energy loss at small ranges. According findings, halogen-based potential be employed photovoltaic absorb applications. Furthermore, Seebeck coefficient, high-power factor figure merit (ZT) room temperature also ensured significance generators.

Язык: Английский

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First-principles investigation of structural, electronic, optical and thermoelectric performance of stable inorganic double perovskites A2AlAgBr6(A=K, Rb, Cs) for energy harvesting

Chemical Physics, Год журнала: 2024, Номер unknown, С. 112463 - 112463

Опубликована: Сен. 1, 2024

Язык: Английский

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Physical characteristics of Cs2XTlCl6(X = Sc, Y) double perovskites for energy harvesting applications

Physica B Condensed Matter, Год журнала: 2024, Номер 677, С. 415700 - 415700

Опубликована: Янв. 16, 2024

Язык: Английский

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First-Principles evaluation of Lead-Free X2NaIO6 (X=Sr, Ba) Double-Perovskite: For optoelectronic and solar cell applications

Chemical Physics, Год журнала: 2024, Номер 586, С. 112405 - 112405

Опубликована: Авг. 1, 2024

Язык: Английский

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Vacancy-ordered CsRbGeCl6 and CsRbGeBr6 perovskites as new promising non-toxic materials for photovoltaic applications: A DFT investigation

Chemical Physics, Год журнала: 2024, Номер 584, С. 112348 - 112348

Опубликована: Июнь 1, 2024

Язык: Английский

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Optimizing Cs2AgXCl6 (X=Bi, In) double perovskites for light-harvesting devices

Materials Today Communications, Год журнала: 2024, Номер 40, С. 109449 - 109449

Опубликована: Июнь 4, 2024

Язык: Английский

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Study of electronic, mechanical, thermoelectric, and optical aspects of K2AlAg(Br/I)6 for solar cells, and energy storage applications

Inorganic Chemistry Communications, Год журнала: 2024, Номер 163, С. 112344 - 112344

Опубликована: Март 24, 2024

Язык: Английский

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

Journal of Molecular Graphics and Modelling, Год журнала: 2024, Номер 132, С. 108834 - 108834

Опубликована: Июль 27, 2024

Язык: Английский

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