The Electronic Structure of Cs<sub>2</sub>AgBiBr<sub>6</sub> at Room Temperature

Gebhardt, Julian; Elsässer, Christian

doi:10.1002/pssb.202200124

Cited by 17 publications

(13 citation statements)

References 69 publications

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“…The limited fill factor can be a hint for internal resistances in the solar cell structure. A possible explanation for the low J SC could be the intrinsic limitations to conduct electrons, which may be due to the electronic density of states (DOS) in the conduction band (CB) region according to theoretical calculations . Generally, the perovskite film thickness is only about 200 nm, limited by the solubility of CABB powders in commonly used solvents, such as DMSO, which might be increased to absorb more light for a better device performance.…”

Section: Results and Discussionmentioning

confidence: 99%

“…Bandgap values for CABB are reported to be between approximately 1.70 and 2.20 eV. 18 According to Gebhardt et al, 27 different levels of disordering and defect levels inside the materials structure can be an explanation for the variety in reported values in the literature. They outlined that several types of defects, such as Bi Ag and Ag Bi antisites, as well as Ag and Br vacancies, led to a bandgap decrease, which is probably caused by the antisite defects that form defect states close to the band edges.…”

Section: T H I S C O N T E N T Imentioning

confidence: 99%

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In Situ Crystallization of the Inorganic Lead-Free Halide Double Perovskite Cs₂AgBiBr₆ via Spray-Drying

Fett

Kabaklı

Sierra

et al. 2023

ACS Appl. Energy Mater.

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Nontoxic, all-inorganic perovskite light absorbers have received a great deal of attention in recent years due to their potential to replace lead-containing perovskite materials in photovoltaics. Herein, the synthesis of the lead-free double perovskite Cs2AgBiBr6 as a powder, obtained via spray-drying, is reported to be capable of paving the way toward large scale production. Upon drying of the atomized precursor solution during spray-drying, the double-perovskite phase forms by in situ crystallization. The product that is obtained from spray-drying is compared to the one that is obtained from the so-called solution cooling method, which is often used for the absorber synthesis before dissolving the double perovskite powder for the thin film deposition. The absorber powder gained from the solution cooling method sets the benchmark for the spray-dried absorber powder. XRD and Raman analyses confirm the phase purity of the double perovskite, whereas UV–Vis spectroscopy confirms the desired bandgap. Furthermore, the absorber powders from both synthesis methods are successfully used to deposit and integrate absorber films in single-junction perovskite solar cells. Besides being introduced as an alternative synthesis route for the preparation of double perovskite absorber as dry powders independently from being applied onto a given substrate, the superior advantages of spray-drying compared to the conventional synthesis of the perovskite absorber via the solution cooling method are outlined: Spray-drying not only enables the synthesis of large amounts of perovskite absorber powders but also discards the usage of precarious solvents like concentrated hydrobromic acid and thus eliminates the need for extensive safety precautions. Hence, spray-drying may help the perovskite technology take the next step toward large-scale production and commercialization.

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Section: Results and Discussionmentioning

confidence: 99%

Section: T H I S C O N T E N T Imentioning

confidence: 99%

In Situ Crystallization of the Inorganic Lead-Free Halide Double Perovskite Cs₂AgBiBr₆ via Spray-Drying

Fett

Kabaklı

Sierra

et al. 2023

ACS Appl. Energy Mater.

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“…Furthermore, structural dimensionality determines the photovoltaic performances of absorbers including Cs 2 AgBiBr 6 . [168,169] Carrier transport should override recombination between contacts in a solar cell. Due to the random orientation of grains in the absorber film, it is important that such carrier transport is isotropic.…”

Section: Photophysicsmentioning

confidence: 99%

Stacking Interactions and Photovoltaic Performance of Cs₂AgBiBr₆ Perovskite

Igbari

Shao

et al. 2023

Solar RRL

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Elpasolite Cs2AgBiBr6 also known as double perovskite has been touted in recent years as a promising alternative to the lead‐based perovskite for light harvesting. Its structure and properties mainly stem from the replacement of Pb2+ cation with a pair of aliovalent silver (Ag+) and bismuth (Bi3+) cations. Although the elpasolite Cs2AgBiBr6 exhibits improved stability, its photophysical properties and device performance are inferior to those of the Pb‐based perovskites. To date, numerous efforts have been geared toward the development of efficient Cs2AgBiBr6 solar cells. However, the indirect, wide bandgap and high exciton binding energy of Cs2AgBiBr6 have limited such efforts. This has been attributed to its low (zero) electronic dimensionality (0D), formation of small polaronic states, and interfacial imperfections with charge transporting layers. In this review, the different aspects of the elpasolite Cs2AgBiBr6 in relation to compositional and interlayer interactions in solar cell are discussed, and its suitability for photovoltaic application is assessed, accompanied by potential measures to further advance its performance. An alternate application of Cs2AgBiBr6 in photocatalysis, which takes advantage of its less toxicity and better stability, is also discussed.

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“…Static calculations can, however, only provide limited information due the strong anharmonicity associated with the soft modes [7][8][9][10]. This has motivated a number of dynamic studies based on ab-initio molecular dynamics (MD) simulations [11][12][13][14][15][16][17][18] and, more recently, machine learning potentials (MLPs) [19][20][21][22][23][24][25][26][27][28]. From such simulations one can then obtain, for example, transition temperatures [19] or structural information at finite temperatures [11,18,29].…”

Section: Introductionmentioning

confidence: 99%

Phase transitions in inorganic halide perovskites from machine learning potentials

Fransson¹,

Wiktor²,

Erhart³

2023

Preprint

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The atomic scale dynamics of halide perovskites have a direct impact not only on their thermal stability but their optoelectronic properties. Progress in machine learned potentials has only recently enabled modeling the finite temperature behavior of these material using fully atomistic methods with near first-principles accuracy. Here, we systematically analyze the impact of heating and cooling rate, simulation size, model uncertainty, and the role of the underlying exchange-correlation functional on the phase behavior of CsPbX3 with X=Cl, Br, and I, including both the perovskite and the δ-phases. We show that rates below approximately 30 K/ns and system sizes of at least a few ten thousand atoms are indicated to achieve convergence with regard to these parameters. By controlling these factors and constructing models that are specific for different exchange-correlation functionals we then show that the semi-local functionals considered in this work (SCAN, vdW-DF-cx, PBEsol, and PBE) systematically underestimate the transition temperatures separating the perovskite phases while overestimating the lattice parameters. Among the considered functionals the vdW-DF-cx functional yields the closest agreement with experiment, followed by SCAN, PBEsol, and PBE. Our work provides guidelines for the systematic analysis of dynamics and phase transitions in inorganic halide perovskites and similar systems. It also serves as a benchmark for the further development of machine-learned potentials as well as exchange-correlation functionals.

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The Electronic Structure of Cs₂AgBiBr₆ at Room Temperature

Cited by 17 publications

References 69 publications

In Situ Crystallization of the Inorganic Lead-Free Halide Double Perovskite Cs₂AgBiBr₆ via Spray-Drying

In Situ Crystallization of the Inorganic Lead-Free Halide Double Perovskite Cs₂AgBiBr₆ via Spray-Drying

Stacking Interactions and Photovoltaic Performance of Cs₂AgBiBr₆ Perovskite

Phase transitions in inorganic halide perovskites from machine learning potentials

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The Electronic Structure of Cs2AgBiBr6 at Room Temperature

Cited by 17 publications

References 69 publications

In Situ Crystallization of the Inorganic Lead-Free Halide Double Perovskite Cs2AgBiBr6 via Spray-Drying

In Situ Crystallization of the Inorganic Lead-Free Halide Double Perovskite Cs2AgBiBr6 via Spray-Drying

Stacking Interactions and Photovoltaic Performance of Cs2AgBiBr6 Perovskite

Phase transitions in inorganic halide perovskites from machine learning potentials

Contact Info

Product

Resources

About

The Electronic Structure of Cs₂AgBiBr₆ at Room Temperature

In Situ Crystallization of the Inorganic Lead-Free Halide Double Perovskite Cs₂AgBiBr₆ via Spray-Drying

In Situ Crystallization of the Inorganic Lead-Free Halide Double Perovskite Cs₂AgBiBr₆ via Spray-Drying

Stacking Interactions and Photovoltaic Performance of Cs₂AgBiBr₆ Perovskite