Phase transition and mechanical properties of cesium bismuth silver halide double perovskites (Cs<sub>2</sub>AgBiX<sub>6</sub>, X = Cl, Br, I): a DFT approach

Faghihnasiri, Mahdi; Beheshtian, Javad; Shayeganfar, Farzaneh; Shahsavari, Rouzbeh

doi:10.1039/c9cp05342e

Cited by 40 publications

(13 citation statements)

References 28 publications

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“…Generally, cubic crystals with mechanical stability should meet the following conditions for C ij : C 11 – C 12 > 0, C 44 > 0, C 11 + 2 C 12 > 0, and C 12 < B < C 11 . For Cs 2 AgBiBr 6 , the calculated C i j values for Cs 2 AgBiBr 6 meet the above criteria, indicating excellent mechanical stability. − In addition, the calculated Young’s modulus, shear modulus, and Poisson’s ratio values differ in different directions, indicating that the Cs 2 AgBiBr 6 in the cubic phase was elastically anisotropic as shown in Figure . The linear and volumetric thermal expansion coefficients for Cs 2 AgBiBr 6 are 27.8(3) and 83.9(10) M K –1 , receptively, which are lower than those of Pb-based halide perovskites due to the stronger bonding characteristics.…”

Section: Structural and Photoelectric Properties Of Cs2agbibr6mentioning

confidence: 86%

Recent Advances in Cs₂AgBiBr₆-Based Halide Double Perovskites as Lead-Free and Inorganic Light Absorbers for Perovskite Solar Cells

et al. 2020

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Although lead-based inorganic–organic perovskite solar cells (PSCs) have delivered the highest power conversion efficiency (PCE) to date of 25.2%, the toxic nature of lead and poor stability are the biggest hurdles for the commercialization of PSCs. Lead-free halide double perovskite Cs2AgBiBr6 has received increasing attention as a promising alternative for toxic and unstable organic–inorganic perovskites in PSCs due to its nontoxicity, high structural stability, and unique photoelectric properties. However, the PCEs of Cs2AgBiBr6-based PSCs are strongly restricted by the inherent and extrinsic defects in Cs2AgBiBr6 films. Thus, an in-time review to summarize the research progress of Cs2AgBiBr6-based PSCs to provide strategies for the enhancement of PCEs is critical. In this review, the recent advances in Cs2AgBiBr6 as a light absorber in PSCs are summarized and discussed with an emphasis on the structural, photoelectric, and physical properties of Cs2AgBiBr6. The synthesis and fabrication methods of Cs2AgBiBr6 crystals and films are also reviewed. Importantly, strategies for improving the photovoltaic performance of Cs2AgBiBr6-based PSCs are presented, including band gap engineering, film quality optimization, and interface engineering. Finally, current challenges and perspectives are presented. This review aims to provide useful guidelines for future research in this emerging field.

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Section: Structural and Photoelectric Properties Of Cs2agbibr6mentioning

confidence: 86%

Recent Advances in Cs₂AgBiBr₆-Based Halide Double Perovskites as Lead-Free and Inorganic Light Absorbers for Perovskite Solar Cells

et al. 2020

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“…A similar indirect bandgaps were observed for other Bi‐based perovskite materials, including Cs 2 AgBiBr 6 and Cs 3 Bi 2 I 9 . [ 4,5,48,49 ] The valence band maximum was closer to the Fermi energy level, demonstrating the properties of a P‐type semiconductor. The corresponding projected density of states (PDOS) was calculated to further evaluate the electronic structure of (BAH)BiI 4 (Figure 3b).…”

Section: Optoelectronic Propertiesmentioning

confidence: 87%

Water‐Resistant Lead‐Free Perovskitoid Single Crystal for Efficient X‐Ray Detection

Chen

et al. 2022

Adv Funct Materials

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Despite the rapid progress of hybrid organic-inorganic halide perovskites in optoelectronic applications, their water resistance is still limited because of the interaction of both the organic and inorganic components with water molecules. In this study, a cation engineering protocol to obtain a material with inherent high water resistance by incorporating benzamidinium (BAH) cations into the bismuth halide framework is developed. Analysis of the crystal structure indicates that (BAH)BiI 4 exhibits a molecular 1D perovskitoid structure with an edge-sharing mode and strong noncovalent interactions within the crystal, including I•••I interaction, hydrogen bonding, and π-π stacking between adjacent BAH cations. Such strong noncovalent interactions provide excellent water resistance, with negligible decomposition of crystals during water soaking for two months. The feasibility of the (BAH)BiI 4 crystal for X-ray detection, with a sensitivity as high as 1181.8 µC Gy air −1 cm −2 and a detection limit below 77 nGy air s −1 under 50 V bias is further demonstrated. Such good values are due mainly to efficient charge transport along the π-π stacking between neighboring BAH cations and I•••I interactions between adjacent inorganic chains. These findings provide a new approach to improve the water resistance of perovskite/perovskitoid optoelectronic devices.

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“…These results indicated that the thermodynamic stability of Cs 2 AgInBr 6 and Cs 2 AgInI 6 are poorer than that of chloride counterparts. In summary, the goldschmidt factor t , octahedral factor μ and decomposition enthalpies can be performed to assess their stability, [ 171,172 ] which give insights into the HDP stability and develop strategies for making more efficient LED devices.…”

Section: Stability Of Halide Double Perovskite Nanocrystalsmentioning

confidence: 99%

Lead‐Free Halide Double Perovskite Nanocrystals for Light‐Emitting Applications: Strategies for Boosting Efficiency and Stability

et al. 2021

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Lead‐free halide double perovskite (HDP) nanocrystals are considered as one of the most promising alternatives to the lead halide perovskite nanocrystals due to their unique characteristics of nontoxicity, robust intrinsic thermodynamic stability, rich and tunable optoelectronic properties. Although lead‐free HDP variants with highly efficient emission are synthesized and characterized, the photoluminescent (PL) properties of colloidal HDP nanocrystals still have enormous challenges for application in light‐emitting diode (LED) devices due to their intrinsic and surface defects, indirect band, and disallowable optical transitions. Herein, recent progress on the synthetic strategies, ligands passivation, and metal doping/alloying for boosting efficiency and stability of HDP nanocrystals is comprehensive summarized. It begins by introducing the crystalline structure, electronic structure, and PL mechanism of lead‐free HDPs. Next, the limiting factors on PL properties and origins of instability are analyzed, followed by highlighting the effects of synthesis strategies, ligands passivation, and metal doping/alloying on the PL properties and stability of the HDPs. Then, their preliminary applications for LED devices are emphasized. Finally, the challenges and prospects concerning the development of highly efficient and stable HDP nanocrystals‐based LED devices in the future are proposed.

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Phase transition and mechanical properties of cesium bismuth silver halide double perovskites (Cs₂AgBiX₆, X = Cl, Br, I): a DFT approach

Abstract: Double perovskite-based silver and bismuth Cs2AgBiX6 (X = Cl, Br, I) have shown a bright future for the development of low-risk photovoltaic devices due to their high stability and non-toxicity of their elements, unlike Pb-based perovskites.

Cited by 40 publications

References 28 publications

Recent Advances in Cs₂AgBiBr₆-Based Halide Double Perovskites as Lead-Free and Inorganic Light Absorbers for Perovskite Solar Cells

Recent Advances in Cs₂AgBiBr₆-Based Halide Double Perovskites as Lead-Free and Inorganic Light Absorbers for Perovskite Solar Cells

Water‐Resistant Lead‐Free Perovskitoid Single Crystal for Efficient X‐Ray Detection

Lead‐Free Halide Double Perovskite Nanocrystals for Light‐Emitting Applications: Strategies for Boosting Efficiency and Stability

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Phase transition and mechanical properties of cesium bismuth silver halide double perovskites (Cs2AgBiX6, X = Cl, Br, I): a DFT approach

Abstract: Double perovskite-based silver and bismuth Cs2AgBiX6 (X = Cl, Br, I) have shown a bright future for the development of low-risk photovoltaic devices due to their high stability and non-toxicity of their elements, unlike Pb-based perovskites.

Cited by 40 publications

References 28 publications

Recent Advances in Cs2AgBiBr6-Based Halide Double Perovskites as Lead-Free and Inorganic Light Absorbers for Perovskite Solar Cells

Recent Advances in Cs2AgBiBr6-Based Halide Double Perovskites as Lead-Free and Inorganic Light Absorbers for Perovskite Solar Cells

Water‐Resistant Lead‐Free Perovskitoid Single Crystal for Efficient X‐Ray Detection

Lead‐Free Halide Double Perovskite Nanocrystals for Light‐Emitting Applications: Strategies for Boosting Efficiency and Stability

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Phase transition and mechanical properties of cesium bismuth silver halide double perovskites (Cs₂AgBiX₆, X = Cl, Br, I): a DFT approach

Recent Advances in Cs₂AgBiBr₆-Based Halide Double Perovskites as Lead-Free and Inorganic Light Absorbers for Perovskite Solar Cells

Recent Advances in Cs₂AgBiBr₆-Based Halide Double Perovskites as Lead-Free and Inorganic Light Absorbers for Perovskite Solar Cells