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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First-principles calculations to investigate electronic, optical, mechanical and thermoelectric properties of lead-free halide double perovskites Na2InBiX6 (X = cl, Br and I) for optoelectronic and thermoelectric applications

Computational and Theoretical Chemistry, Год журнала: 2025, Номер unknown, С. 115107 - 115107

Опубликована: Янв. 1, 2025

Язык: Английский

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Lead-Free Double Halide Perovskite Compounds: Unveiling the Structural, Optoelectronic, and Transport Properties of A2TlRhF6 (A = K, Rb) for Robust and Sustainable Green Energy Applications

Journal of Inorganic and Organometallic Polymers and Materials, Год журнала: 2025, Номер unknown

Опубликована: Фев. 22, 2025

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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Tuning optoelectronic and thermoelectric attributes of Na2GeX6 (X = Br, Cl) halide double perovskites for high-efficiency solar cells applications

Materials Science and Engineering B, Год журнала: 2024, Номер 310, С. 117761 - 117761

Опубликована: Окт. 18, 2024

Язык: Английский

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The quest of novel materials for renewable energy: A DFT approach of tuning the physical attributes of KInX3 (X=F, Cl, Br, I) perovskites

Physica B Condensed Matter, Год журнала: 2025, Номер unknown, С. 416937 - 416937

Опубликована: Янв. 1, 2025

Язык: Английский

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The optoelectronic, phonon, structural and thermoelectric attributes of full-Heusler Te₂AcGa alloy: a DFT approach

Multidiscipline Modeling in Materials and Structures, Год журнала: 2025, Номер unknown

Опубликована: Фев. 26, 2025

Purpose To determine the electrical, structural, optical and transport properties calculated using WIEN2k code. Design/methodology/approach By employing code, we have theoretically examined physical of full-Heusler Te 2 AcGa alloy. The FP-LAPW technique is utilized for theoretical calculations. Findings An indirect bandgap 0.42 eV seen with GGA potential. enhancement in a value 0.97 observed mBJ density states determined to verify band structure profile. dynamical structural stability attained through computations. electron contour plot explore bonding nature compound. Optical been respective potentials showing significant absorption visible region. Furthermore, thermoelectric evaluated confirm potential devices. At elevated temperatures, ZT obtained large 0.8. Research limitations/implications High values make 2AcGa alloy optoelectronic renewable energy Originality/value In submitted manuscript, first principle calculations are carried out time study dynamic, electronic, Modified Becke–Johnson (mBJ) exchange-correlation provides very accurate results. profiles related present work. entire work gives useful results fundamental importance, which can be fabrication applications.

Язык: Английский

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The magneto-electronic, mechanical, structural, transport, and optoelectronic attributes of A2FeB′F6 (A = K, Na: B′ = Ag, Au) fluoroperovskites: Spin-polarized calculations

Journal of materials research/Pratt's guide to venture capital sources, Год журнала: 2025, Номер unknown

Опубликована: Апрель 3, 2025

Язык: Английский

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Investigations of the structural, mechanical and optoelectronic attributes of Rb2BB'Tl I6 ( B'= As, Ga) double perovskites for photovoltaics

Research Square (Research Square), Год журнала: 2024, Номер unknown

Опубликована: Фев. 1, 2024

Abstract Double perovskites based on rubidium have demonstrated potential for obtaining high solar cell power conversion efficiencies. Their distinct crystal structure and electrical characteristics influence these materials' as effective light absorbers. In this present manuscript, a detailed scrutiny of the physical aspects halide Rb 2 TlAsI 6 TlGaI is presented using density functional theory framework implanted in Wien2K code using. Modified Becke Johnson employed to treat exchange-correlation effects. A computed tolerance factor, octahedral tilting, formation energy ensure structural thermodynamic stability given structures. Three independent elastic constants mechanical properties were Thomas Charpin method. Ductile nature brittle revealed from attributes. Electronic direct bandgap (1.09 eV) an indirect (1.2 . Optical indicate polarization absorption incident light, which suitable photovoltaic applications visible spectrum.

Язык: Английский

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