Study of excitonic effects, 3D-elastic, optoelectronic and thermoelectric properties of new inorganic double perovskites CsKAgSbX6 (X = Cl, Br) for solar cell applications

Journal of Materials Science, Год журнала: 2024, Номер 59(19), С. 8392 - 8407

Опубликована: Май 1, 2024

Язык: Английский

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Tuning the physical properties of inorganic novel perovskite materials Ca3PX3 (X=I, Br and Cl): Density function theory

Heliyon, Год журнала: 2024, Номер 10(7), С. e29144 - e29144

Опубликована: Апрель 1, 2024

In photovoltaic technology, inorganic perovskite solar cells formed from halide have developed into a noteworthy prospect, primarily attributable to their exceptional efficiency, cost-effectiveness, and straightforward manufacturing techniques. Lead-free A3BX3 perovskites generated significant attention within the environmentally friendly industry thanks extraordinary characteristics encompassing thermoelectricity, optoelectronics, elasticity. This research focuses on attributes of structural, electrical, optical Ca3PX3 (X = I, Br, Cl) using first-principles density-functional theory (FP-DFT). According electronic band structures, Ca3PI3, Ca3PBr3, Ca3PCl3 show semiconductor with straight bandgap 1.4909 eV, 1.9502 2.2058 respectively, at Γ(gamma)-point. Whenever one takes consideration account spin-orbital coupling (SOC) effect, is minimized 1.2382 1.6456 1.9056 eV. All these structures' bandgaps are compressed under compressive strain while they expand tensile strain. The properties indicate that materials outstanding visible light consumption capabilities due distinct features, comprising functions dielectric, coefficient, function electron collapse. Observations dielectric constant peaks (where X represents or exhibit redshift, moving towards lower photon energy levels as increases. Conversely, blueshift behavior, shifting greater amount by applying Therefore, render highly suitable for optimizing guidance power retention tools.

Язык: Английский

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Novel vacancy-ordered RbKGeCl₆ and RbKGeBr₆ double perovskites for optoelectronic and thermoelectric applications: an ab-initio DFT study

Physica Scripta, Год журнала: 2024, Номер 99(6), С. 0659c8 - 0659c8

Опубликована: Май 22, 2024

Abstract The present study examines the key characteristics of new vacancy-ordered halide double perovskites, RbKGeCl 6 and RbKGeBr , encompassing elastic, structural, mechanical, optoelectronic, thermoelectric properties. Density Functional Theory (DFT) was employed to perform calculation properties, facilitating evaluation their potential applications in optoelectronic devices. DFT conducted using Quantum Espresso package alongside thermo_pw tool BoltzTraP codes. results revealed that two proposed compounds possess both chemical mechanical stability with optimized lattice constants recorded at 10.14 Å 10.72 for respectively. elastic properties materials suggested reasonably high moduli materials. Based on calculated electronic are classified as direct gap semiconductors, energy values 2.11 eV 0.80 GGA-PBE functional. Furthermore, use SCAN approximation yields more reliable 2.51 1.08 respective compounds. exhibited a absorption coefficient significantly low reflectivity within visible-ultraviolet spectrum. These findings strongly suggest promising under applications. materials, particularly figure merit, materials’ merit were found range from 0.73 0.75, respectively, between 300 K 800 K. Despite being lower, these comparable those some well-established including SiGe alloys (0.95), Bi 2 Te 3 (≈0.90), PbTe (≈0.80).

Язык: Английский

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A computational examination of lead free Cs2PtI6 based perovskite solar cell with investigation of several carrier transport materials

Solar Energy Materials and Solar Cells, Год журнала: 2025, Номер 282, С. 113430 - 113430

Опубликована: Янв. 19, 2025

Язык: Английский

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Novel KXBr3 (X = Ca, Sr, Ba) lead-free halide perovskites for optoelectronic applications: A DFT investigation of mechanical and optoelectronic properties

Computational Condensed Matter, Год журнала: 2024, Номер 40, С. e00928 - e00928

Опубликована: Июнь 18, 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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Optoelectronic, thermoelectric and 3D-Elastic properties of lead-free inorganic perovskites CsInZrX₆ (I, Cl and Br) for optoelectronic and thermoelectric applications

Physica Scripta, Год журнала: 2024, Номер 99(8), С. 085936 - 085936

Опубликована: Июль 10, 2024

Abstract Halide perovskite materials have recently gained worldwide attention since they offer a new cost-effective way to generate renewable and green energy. In the current work, structural, electrical, elastic, optical thermoelectric properties of perovskites CsInZrX 6 (I, Cl Br) were explored by density-functional theory (DFT). The results indicated that computed lattice parameters agree really well with experimental theoretical results. Moreover, band structure profile strongly suggests compounds exhibit semiconducting nature direct gap. analysis their reveals possess low reflectivity (below 23%) high absorption coefficient (10 cm −1 ). This is also supported evaluation calculated elastic constants related in cubic which show these are brittle, mechanically stable covalent bonds. On other hand, addition exhibiting outstanding optoelectronic mechanical characteristics, CsInZrCl possesses dynamical stability, making it promising candidate for application various devices except solar cells due its relatively large bandgap. Furthermore, BoltzTraP software was used compute materials’ properties, values figure merit (ZT) CsInZrBr 6, CsInZrI being 0.76, 0.73 0.725, respectively. strong indication potential applications.

Язык: Английский

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Is Rb2PtX6 (X = Cl, Br, and I) a promising Pb-free vacancy-ordered double perovskites for photoelectrochemical water splitting applications?

Applied Physics A, Год журнала: 2023, Номер 129(11)

Опубликована: Окт. 12, 2023

Язык: Английский

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Insights into the Ab-initio calculations: Unraveling the structural, electronic, elastic, and optical properties of XSiO3 (X = Hg, Zn)

Physica B Condensed Matter, Год журнала: 2024, Номер 688, С. 416169 - 416169

Опубликована: Июнь 1, 2024

Язык: Английский

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High thermoelectric and opto-electronic properties of Ba3NX3 (X=F, Cl) perovskite: Insights from DFT computation

Radiation Physics and Chemistry, Год журнала: 2024, Номер 225, С. 112129 - 112129

Опубликована: Авг. 22, 2024

Язык: Английский

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