Exploring the AgSb1−xBixI4 phase diagram: Thermochromism in layered CdCl2-type semiconductors

Gray, Matthew B.; McClure, Eric T.; Holzapfel, Noah P.; Evaristo, Felipe Pacci; Windl, Wolfgang; Woodward, Patrick M.

doi:10.1016/j.jssc.2021.121997

Cited by 8 publications

(15 citation statements)

References 27 publications

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“…Even though the electronic configuration and coordination properties of antimony are close to those of bismuth in many respects, [60,61] silver-antimony halide compositions are not well explored at present, and there are only a few reports available in the literature. Recent studies by Gray et al [62] and Zhu et al [63] on AgSbI 4 and AgSb 2 I 7 , respectively, revealed structural features for these materials similar to those of bismuth-based analogs. AgSb 2 I 7 fits the Ag-deficient Fd m 3 cubic crystal structure, single crystals of AgSbI 4 are inclined to form the CdCl 2 -type rhombohedral structure, and both are coordinated in the [Ag/SbI 6 ] octahedra with disordered tetrahedral vacant sites.…”

Section: R Mmentioning

confidence: 85%

“…Compounds of this class investigated to date include Ag[Bi 2-m Sb m ]I 7 , Ag 2 [Bi 1-m Sb m ]I 5 , and Ag[Bi 1-m Sb m ] I 4 . [62,63,83] In all three instances, the experimental results demonstrated successful incorporation of Sb 3+ into the parent compound to form mixed B-cation materials while retaining the original cubic defect spinel structure (with Fd m Iyoda et al attempted to substitute bismuth in Ag 2 BiI 5 with group III and group V elements for the B-site combinations of Bi + In, Ga + Sb, and Bi + Sb. [83] However, the authors structurally characterized only materials based on the bismuthantimony mix since these compounds exhibited the most promising optoelectronic properties.…”

Section: Mixed Trivalent Cationsmentioning

confidence: 91%

“…Anti-solvent assisted dynamic hot-casting DMSO/DMF Dichlorobenzene Bera/2021 [100] AgBi 2 I 7 Fd m 3 Anti-solvent assisted dynamic hot-casting DMSO/DMF Dichlorobenzene Bera/2021 [100] AgBiI 4 Fd m 3 Anti-solvent assisted dynamic hot-casting DMSO/DMF Dichlorobenzene Bera/2021 [100] Ag 2 BiI 5 R m 3 Anti-solvent assisted dynamic hot-casting DMSO/DMF Dichlorobenzene Bera/2021 [100] Ag 3 BiI 6 R m 3 Anti-solvent assisted dynamic hot-casting DMSO/DMF Dichlorobenzene Gray/2021 [62] AgSbI 4 R m 3 Solid-state reaction Zhu/2020 [63] AgSb 2 I 7 Fd m 3 Conventional one-step spin-coating DMSO/DMF Iyoda/2020 [83] Ag 2 BiI 5 R m 3 Antisolvent-assisted spin-coating DMSO/HI Various solvents Iyoda/2020 [83] Ag 2 SbI 5 R m 3 Antisolvent-assisted spin-coating DMSO/HI Various solvents Hu/2018 [66] CuBiI 4 3…”

Section: Fd Mmentioning

confidence: 99%

“…Finally, the synthesis of silver antimony iodide by a solidstate reaction was reported by Gray et al [62] By heating grounded metal halide precursors in a vacuum-sealed silica ampule at 125 °C for 18 h, polycrystalline AgSbI 4 was obtained. The team demonstrated the same approach for producing AgBiI 4 , with the only difference being the synthesis temperature of 175 °C.…”

Section: Single-crystal and Nanoparticle Synthesismentioning

confidence: 99%

“…Complete replacement of Bi 3+ with Sb 3+ in AgBi 2 I 7 synthesized by Zhu et al to form AgSb 2 I 7 improved the grain size in the films, although it resulted in the formation of pinholes. [62,78,83] For the mixed bismuth-antimony compositions, the higher bismuth content films Ag[Bi 1.5 Sb 0.5 ]I 7 had smaller crystals with many pinholes. In contrast, for the higher antimony content Ag[Bi 0.5 Sb 1.5 ]I 7 films, small and large grains with very few pinholes were observed.…”

Section: Mixed Trivalent Cationsmentioning

confidence: 99%

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Rudorffites and Beyond: Perovskite‐Inspired Silver/Copper Pnictohalides for Next‐Generation Environmentally Friendly Photovoltaics and Optoelectronics

Chakraborty

Pai

Zhao

et al. 2022

Adv Funct Materials

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In the wake of lead-halide perovskite research, bismuth-and antimony-based perovskite-inspired semiconducting materials are attracting increasing attention as safer and potentially more robust alternatives to lead-based archetypes. Of particular interest are the group IB-group VA halide compositions with a generic formula A x B y X x+3y (A + = Cu + /Ag + ; B 3+ = Bi 3+ /Sb 3+ ; X -= I -/Br -), i.e., silver/copper pnictohalides and derivatives thereof. This family of materials forms 3D structures with much higher solar cell efficiencies and greater potential for indoor photovoltaics than the lower-dimensional bismuth/ antimony-based perovskite-inspired semiconductors. Furthermore, silver/ copper pnictohalides are being investigated for applications beyond photovoltaics, e.g., for photodetection, ionization radiation detection, memristors, and chemical sensors. Such versatility parallels the wide range of possible compositions and synthetic routes, which enable various structural, morphological, and optoelectronic properties. This manuscript surveys the growing research on silver/copper pnictohalides, highlighting their composition-structure-property relationships and the status and prospects of the photovoltaic and optoelectronic devices based thereon. The authors hope that the insights provided herein might accelerate the development of eco-friendly and stable perovskiteinspired materials for next-generation photovoltaics and optoelectronics.

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Section: R Mmentioning

confidence: 85%

Section: Mixed Trivalent Cationsmentioning

confidence: 91%

Section: Fd Mmentioning

confidence: 99%

Section: Single-crystal and Nanoparticle Synthesismentioning

confidence: 99%

Section: Mixed Trivalent Cationsmentioning

confidence: 99%

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Rudorffites and Beyond: Perovskite‐Inspired Silver/Copper Pnictohalides for Next‐Generation Environmentally Friendly Photovoltaics and Optoelectronics

Chakraborty

Pai

Zhao

et al. 2022

Adv Funct Materials

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Theoretical Insights into Photovoltaic Application of a Novel Family of Perovskite‐Inspired Pb‐Free Metal Halide Materials

Peng

Zheng

et al. 2023

Physica Rapid Research Ltrs

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Organic–inorganic halide perovskite have shown great promise for photovoltaic applications due to their unprecedented optoelectronic properties and low manufacturing cost. However, the commercialization of this emerging technology is hampered by its thermal instability and intrinsic Pb‐toxicity. Here, we report first‐principles investigations on stability and optoelectronic properties of a series of all‐inorganic lead‐free metal halide perovskite‐like materials AMX4 (A = Cs, Ag, and Rb; M = In, Sb, and Bi; X = Cl, Br, and I). Our calculations show that AgSbI4 and AgBiI4 have direct bandgaps of 1.63 and 1.44 eV, which possess strong interband optical absorption (≈105 cm−1). Based on these favorable properties, we also simulated the AgSbI4‐ and AgBiI4‐based thin film solar cells with the SCAPS‐1D code and achieve high PCE of 24.19% and 26.70%, respectively. These results reveal that the AMX4 perovskite‐like materials could serve as potential alternatives to Pb‐based halide perovskites in photovoltaic devices.

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Silver–Bismuth Halide Double Salts for Lead‐Free Photovoltaics: Insights from Symmetry‐Based Modeling

et al. 2022

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Ag/Bi halide double salts, also called rudorffites, constitute a promising path to achieve low‐cost, high‐efficiency lead‐free optoelectronic devices, in particular solar cells. These materials present tunable gaps within the visible range, high short‐circuit currents, and interesting efficiencies in outdoor and indoor devices. Herein, a combination of symmetry analysis and first‐principles calculations is used to explore the structural, electronic, and optical properties of prototypical rudorffites solar cell absorbers AgBiI4 and Ag3BiI6. The challenges to model those ternary materials are first established. It is shown that Ag/Bi double salts cannot be modeled as random alloys. Second, a Wyckoff position splitting method is developed leading to the generation of model structures, which are unique for each compound, and agrees with experimental structural data. These structures are used to establish the optoelectronic properties of AgBiI4 and Ag3BiI6. Finally, the ideal photovoltaic performance of the materials is predicted through the spectral limited maximum efficiency approach. It is shown that AgBiI4 presents a slightly higher potential for solar cell applications, and the realized devices are mostly limited by the low open‐circuit voltage. The structural models developed here can help unveiling complex properties of the materials and explore substitutional engineering within halide double salts.

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Exploring the AgSb1−xBixI4 phase diagram: Thermochromism in layered CdCl2-type semiconductors

Cited by 8 publications

References 27 publications

Rudorffites and Beyond: Perovskite‐Inspired Silver/Copper Pnictohalides for Next‐Generation Environmentally Friendly Photovoltaics and Optoelectronics

Rudorffites and Beyond: Perovskite‐Inspired Silver/Copper Pnictohalides for Next‐Generation Environmentally Friendly Photovoltaics and Optoelectronics

Theoretical Insights into Photovoltaic Application of a Novel Family of Perovskite‐Inspired Pb‐Free Metal Halide Materials

Silver–Bismuth Halide Double Salts for Lead‐Free Photovoltaics: Insights from Symmetry‐Based Modeling

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