Thermodynamic, optical, and morphological studies of the Cs2AgBiX6 double perovskites (X = Cl, Br, and I): Insights from DFT study

Chrafih, Younes; Al-Hattab, Mohamed; Rahmani, Khalid

doi:10.1016/j.jallcom.2023.170650

Cited by 33 publications

(2 citation statements)

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“…An increase in the size of the cations decreased the density of the materials, with a consequent increase in the bulk modulus from 18.85 GPa to 17.95 GPa when Cs was replaced by Rb. In the work conducted by Chrafih et al [48], it was reported that the structural orientations of the Cs 2 AgBiX 6 perovskite consists of an octahedra that was joined via the edges formed by a combination of Ag + -and Bi 3+ -centred octahedra, which was noticeable through all three orientations with a consequent rock salt order superstructure. However, it was mentioned that limitations exist for the unalloyed double perovskites in optoelectronic applications because the Cs 2 AgBiX 6 (X = Cl, I, and Br) has indirect bandgaps.…”

Section: Structural and Electronics Propertiesmentioning

confidence: 99%

Lead-Free Double Perovskites: A Review of the Structural, Optoelectronic, Mechanical, and Thermoelectric Properties Derived from First-Principles Calculations, and Materials Design Applicable for Pedagogical Purposes

Obada,

Akinpelu,

Abolade

et al. 2024

Crystals

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Metal halide perovskite materials have shown significant advancements in their application as light absorbers in perovskite solar cells, with power conversion efficiencies reaching 27%. However, lead-based perovskites pose a concern due to their toxicity and stability issues in moisture, UV radiation, and heat. This has led to a pressing need to explore substitute materials that do not contain lead but maintain the remarkable characteristics of lead-based perovskites. This review article focuses on halide double perovskites characterised by the A2B’B”X6 composition, highlighting their structural, optical, thermoelectric, and mechanical capabilities. Additionally, the review evaluates several materials databases to investigate materials suitable for high-throughput first-principles calculations integrated inside density functional theory. The review aims to identify novel perovskite materials, offer a thorough evaluation of the potential benefits and drawbacks associated with this class of materials, and, from the pedagogical standpoint, discover effective instructional frameworks.

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Section: Structural and Electronics Propertiesmentioning

confidence: 99%

Lead-Free Double Perovskites: A Review of the Structural, Optoelectronic, Mechanical, and Thermoelectric Properties Derived from First-Principles Calculations, and Materials Design Applicable for Pedagogical Purposes

Obada,

Akinpelu,

Abolade

et al. 2024

Crystals

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“…Rb 2 LiTlCl 6 and Rb 2 LiTlBr 6 with direct bandgap of 2.90 eV and 1.66 eV, respectively [21] and K 2 AgAsX 6 (X = Cl, Br) possess indirect bandgap and expected to be potential candidates for optoelectronic applications [22]. Cesium-based double perovskites Cs 2 AgBiCl 6 and Cs 2 AgBiBr 6 has been synthesized experimentally and their samples appear to have promising properties for optoelectronic and photovoltaic applications [23]. The mechanical stability of Rb 2 XCrCl 6 (X = K, Na) compounds was demonstrated by the elastic study which indicates that Rb 2 NaCrCl 6 is more dynamically stable and can withstand high compressive and shear stresses as compared to Rb 2 KCrCl 6 [24].…”

Section: Introductionmentioning

confidence: 99%

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

Jamil,

Ain,

Munir

et al. 2024

Preprint

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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' potential as effective light absorbers. In this present manuscript, a detailed scrutiny of the physical aspects of halide perovskites Rb2TlAsI6 and Rb2TlGaI6 is presented using density functional theory framework implanted in Wien2K code using. Modified Becke Johnson potential is employed to treat the exchange-correlation effects. A computed tolerance factor, octahedral tilting, and formation energy ensure the structural and thermodynamic stability of given structures. Three independent elastic constants and mechanical properties were computed using the Thomas Charpin method. Ductile nature of Rb2TlAsI6 and brittle nature for Rb2TlGaI6 is revealed from computed mechanical attributes. Electronic properties revealed a direct bandgap (1.09 eV) for Rb2TlAsI6 and an indirect bandgap (1.2 eV) for Rb2TlGaI6. Optical properties indicate high polarization and absorption of incident light, which is suitable for photovoltaic applications in the visible spectrum.

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Investigation of Two‐Dimensional Ruddlesden–Popper BZA₂PbX₄ (X = I, Br, and Cl) and Mixed‐Halides BZA₂PbBr_xCl_4−x Perovskites: Opto‐Electromechanical, Thermodynamic Properties, Moisture, and Strain Effects

Saadatmand,

Shokouhi,

Ahmadi

2024

Adv Eng Mater

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In this study, we comprehensively investigate the properties of BZA2PbX4 (X = I, Br, and Cl) and mixed halides BZA2PbBrxCl4‐x (x=1, 2, and 3) perovskites, utilizing density functional theory (DFT). As there has been no prior comprehensive investigation that delved into the substantial characteristics of mixed halides and the distinctive features of BZA2PbI4, BZA2PbBr4, and BZA2PbCl4 using DFT, this study addresses a significant gap in the existing literature. We analyze the optical and electronic properties, band structures, band edge orbitals, and effective masses with and without spin‐orbit coupling effects. The investigation also examines the impact of strain (tensile and compressive) on the properties of these materials. We reveal that among the investigated compounds, BZA2PbCl4 emerges as the most thermodynamic and moisture‐stable. This trend is corroborated by the energy fluctuation, with BZA2PbCl4 demonstrating a narrower range, indicative of superior thermal stability. Furthermore, Voigt‐Ruess‐Hill approximations indicate that the mechanical moduli increase as the halide changes from I to Cl. Moreover, BZA2PbI4 exhibits the highest level of disorder, whereas BZA2PbCl4 has the lowest entropy value at the same temperature. The results highlight that these materials emerge as promising candidates for applications in the active layer of perovskite light‐emitting diodes and optoelectronic devices.This article is protected by copyright. All rights reserved.

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Thermodynamic, optical, and morphological studies of the Cs2AgBiX6 double perovskites (X = Cl, Br, and I): Insights from DFT study

Cited by 33 publications

References 46 publications

Lead-Free Double Perovskites: A Review of the Structural, Optoelectronic, Mechanical, and Thermoelectric Properties Derived from First-Principles Calculations, and Materials Design Applicable for Pedagogical Purposes

Lead-Free Double Perovskites: A Review of the Structural, Optoelectronic, Mechanical, and Thermoelectric Properties Derived from First-Principles Calculations, and Materials Design Applicable for Pedagogical Purposes

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

Investigation of Two‐Dimensional Ruddlesden–Popper BZA₂PbX₄ (X = I, Br, and Cl) and Mixed‐Halides BZA₂PbBr_xCl_4−x Perovskites: Opto‐Electromechanical, Thermodynamic Properties, Moisture, and Strain Effects

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Thermodynamic, optical, and morphological studies of the Cs2AgBiX6 double perovskites (X = Cl, Br, and I): Insights from DFT study

Cited by 33 publications

References 46 publications

Lead-Free Double Perovskites: A Review of the Structural, Optoelectronic, Mechanical, and Thermoelectric Properties Derived from First-Principles Calculations, and Materials Design Applicable for Pedagogical Purposes

Lead-Free Double Perovskites: A Review of the Structural, Optoelectronic, Mechanical, and Thermoelectric Properties Derived from First-Principles Calculations, and Materials Design Applicable for Pedagogical Purposes

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

Investigation of Two‐Dimensional Ruddlesden–Popper BZA2PbX4 (X = I, Br, and Cl) and Mixed‐Halides BZA2PbBrxCl4−x Perovskites: Opto‐Electromechanical, Thermodynamic Properties, Moisture, and Strain Effects

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Investigation of Two‐Dimensional Ruddlesden–Popper BZA₂PbX₄ (X = I, Br, and Cl) and Mixed‐Halides BZA₂PbBr_xCl_4−x Perovskites: Opto‐Electromechanical, Thermodynamic Properties, Moisture, and Strain Effects