Elastic properties and thermal expansion of lead-free halide double perovskite Cs2AgBiBr6

Dong, Liyuan; Sun, Shijing; Deng, Zeyu; Li, Wei; Wei, Fengxia; Qi, Yajun; Li, Yanchun; Li, Xiaodong; Lu, Peixiang; Ramamurty, Upadrasta

doi:10.1016/j.commatsci.2017.09.014

Cited by 92 publications

(68 citation statements)

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“…[183][184][185][186][187][188][189][190] The bandgap of Cs 2 AgBiBr 6 is indirect in nature, with the VBM located at the X point and the CBM located at the L point ( Figure 15b). [183][184][185][186][187][188][189][190] The bandgap of Cs 2 AgBiBr 6 is indirect in nature, with the VBM located at the X point and the CBM located at the L point ( Figure 15b).…”

Section: D a 2 B(i)b(ii)x 6 Halide Double Perovskitesmentioning

confidence: 99%

From Lead Halide Perovskites to Lead‐Free Metal Halide Perovskites and Perovskite Derivatives

2019

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serious challenges due to the inclusion of toxic Pb and instability against moisture, heat, and irradiation. In recent years, significant efforts have been paid to develop Pb-free halide perovskite and perovskite derivative absorber materials. However, so far, solar cells based on these materials show significantly inferior performances as compared to their Pb halide perovskite counterparts. Herein, we provide reviews on the fundamental understandings of the photovoltaic properties from Pb halide perovskites to Pb-free metal halide perovskites and perovskite derivatives as well as the experimental results reported in the literature. The results suggest that replacing Pb by nontoxic elements may degrade the superior photovoltaic properties seen in Pb halide perovskites, explaining the fact that all reported solar cells based on Pb-free perovskites or perovskite derivatives show performances significantly lower than Pb halide perovskite solar cells. Overview: Approaches and Consequences of Pb ReplacementWe first provide an overview of the approaches and consequences of Pb replacement reported in the literature, as shown in Figure 1. In general, there are two categories for Pb replacement: using either homovalent elements such as Sn and Ge or heterovalent elements such as Bi and Sb. The heterovalent replacement category can be divided into two subcategories based on the ways to maintain the charge neutrality: ion-splitting and ordered vacancy. The ion-splitting subcategory can be further divided into mixed anion compounds with the formula of AB(Ch,X) 3 , where Ch represents a chalcogen element, and X represents a halogen element, and mixed cation compounds with a formula of A 2 B(I)B(III)X 6 , which are commonly called double perovskites. The ordered vacancy subcategory can also be divided into the B(III) compounds with a formula of A 3 ◻B(III)X 9 and the B(IV) compounds with a formula of A 2 ◻ B(IV)X 6 (the sign of ◻ indicates vacancy). Figure 1 also summarizes the photovoltaic properties and the stabilities of each group of materials, which provides a clear overview of the consequences of Pb replacement. While the homovalent replacement by Sn or Ge leads to instability, the heterovalent Pb replacement leads to degraded electronic properties mainly due to the reduction on electronic dimensionality. As a result, all the reported Pb-free perovskite and perovskite derivative solar Despite the exciting progress on power conversion efficiencies, the commercialization of the emerging lead (Pb) halide perovskite solar cell technology still faces significant challenges, one of which is the inclusion of toxic Pb. Searching for Pb-free perovskite solar cell absorbers is currently an attractive research direction. The approaches used for and the consequences of Pb replacement are reviewed herein. Reviews on the theoretical understanding of the electronic, optical, and defect properties of Pb and Pb-free halide perovskites and perovskite derivatives are provided, as well as the experimental results available in the literature....

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Section: D a 2 B(i)b(ii)x 6 Halide Double Perovskitesmentioning

confidence: 99%

From Lead Halide Perovskites to Lead‐Free Metal Halide Perovskites and Perovskite Derivatives

2019

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“…[138,186] Kumar and Radhakrishnan reported on the structural, electronic, elastic, and optical properties of Cs 2 AgBiX 6 (X = Cl, Br, and I) in the cubic phase. Although, enormous work is still required to advance its photophysical properties, Cs 2 AgBiBr 6 stands out among the several double perovskite systems, which can address the stability issues limiting the operations of Pb-based perovskites.…”

Section: Mechanical Stability Of Halide Double Perovskitesmentioning

confidence: 99%

“…Although, enormous work is still required to advance its photophysical properties, Cs 2 AgBiBr 6 stands out among the several double perovskite systems, which can address the stability issues limiting the operations of Pb-based perovskites. [186] The calculation showed that the mechanical and thermal performances of Cs 2 AgBiBr 6 are significantly better than those of MAPbBr 3 . [138,186] Kumar and Radhakrishnan reported on the structural, electronic, elastic, and optical properties of Cs 2 AgBiX 6 (X = Cl, Br, and I) in the cubic phase.…”

Section: Mechanical Stability Of Halide Double Perovskitesmentioning

confidence: 99%

“…[138] Dong et al investigated the Young's moduli, shear moduli, and Poisson's ratios of Cs 2 Ag-BiBr 6 along all crystallographic directions. The [186] Copyright 2018, Elsevier. The prediction from DFT calculations was experimentally verified via nanoindentation using high-pressure synchrotron powder X-ray diffraction (Figure 16a).…”

Section: Mechanical Stability Of Halide Double Perovskitesmentioning

confidence: 99%

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Progress of Lead‐Free Halide Double Perovskites

Igbari

Wang

Liao

2019

Advanced Energy Materials

349

305

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Although impressive performance has been obtained, PSCs are still far from commercial or real-life availability due to serious issues such as toxicity [15,16] and poor stability to heat, [17] oxygen, [18] moisture, [19,20] electric field, [21] and light. [18,22] The toxic nature of hybrid organic-inorganic lead halide perovskites has been traced to the presence of Pb in its chemical composition. [15,16,[23][24][25] Pb 2+ readily dissolves in water (e.g., rain water) to form a toxic solution capable of causing serious environmental pollution, harmful to human beings and the ecosystem. Besides their sensitivity to moisture, oxygen, light, electric field, or thermal stress, an existing self-degradation pathway [26,27] is also a big issue in hybrid organic-inorganic lead halide perovskites. Mixed-halide and mixed-cation perovskites have been investigated to address these issues. [28][29][30][31][32] The group IV elements, tin (Sn) [23,[33][34][35] and germanium (Ge), [34,36] have been employed as the replacements for Pb. However, the device performance through this approach has fallen short of the Pb-based ones. For example, the PCEs reported for Sn-based perovskite solar cells are usually less than 10%. [23,[33][34][35][37][38][39][40] In addition, the easy oxidation of Sn and Ge from the +2 state to the +4 state due to their high energy 5s and 4s orbitals makes them less promising for application in stable and long-term PSCs. [41] High throughput calculations also demonstrate that these substitutions are likely to compromise the ideal optoelectronic properties of MAPbI 3 . [42,43] Furthermore, low dimensional (e.g., 2D, 1D, and 0D) perovskites have also been used to address the stability issues in PSCs. [44][45][46][47][48] Recently, a stabilized PCE of 21.7% resulting from a 2D/3D bilayer PSC was reported. [49] However, the highest certified PCE in a 2D-only planar PSC is 15.3%, [50] which is far below that of their 3D perovskite-based counterparts. It thus stimulates the interest to develop new classes of materials which can solve the issues of toxicity and stability while still maintaining the fascinating properties of lead-based perovskite materials.Recent theoretical calculations demonstrate that a halide double perovskite structure, A 2 B′B″X 6 , which could be formed through a replacement of two toxic Pb 2+ in the crystal lattice with a pair of nontoxic heterovalent (i.e., monovalent and trivalent) metal cations, is a promising alternative to realize high-performance, lead-free, and stable PSCs. [51,52] Although, spectroscopic limited maximum efficiency (SLME) calculations revealed an efficiency limit less than 8% for the most prominent member www.advancedsciencenews.com double perovskites with a vacancy ordered structure. [88] In particular, the unit cell axis of Cs 2 AgBiBr 6 is given to be ≈11.25 Å, [25] which is two times larger than that of MAPbBr 3 (≈5.92 Å). [89] Both Ag + and Bi 3+ occupy the B-site of the crystal lattice with slightly varied metal-halide bond lengths. The dissimilar bond lengths st...

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“…The B-site cations and X-sites anions form [BX 6 ] octahedrons by ionic interaction, which corner-share to constitute three-dimensional frameworks. The A-site cations are located in the framework cavity [4][5][6]. In contrast to the conventional 3D hybrid halide perovskites, the 2D layered A 2 BX 4 crystal consists of the inorganic layers of [BX 6 ] 2− octahedra sandwiched between inter digitating bilayers of intercalated organic ammonium cations.…”

Section: Introductionmentioning

confidence: 99%

Synthesis, Structure and Photoluminescence Properties of 2D Organic–Inorganic Hybrid Perovskites

Liu

Yao

et al. 2019

Applied Sciences

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Two-dimensional (2D) layered hybrid organic–inorganic perovskites have potential applications in solar cells, electroluminescent devices and radiation detection because of their unique optoelectronic properties. In this paper, four 2D layered hybrid organic–inorganic halide perovskites of (C6H5CH2NH3)2PbCl4, (C6H5CH2NH3)2PbBr4, (C6H5CH2NH3)2PbI4 and (C4H9NH3)2PbBr4 were synthesized by solvent evaporation. Their crystal structure and surface morphology were studied. The effects of different halogens and organic amines on perovskites’ absorption spectra were investigated, and the photoluminescence (PL) properties were studied by femtosecond ultrafast spectroscopy. The experimental results show that the four perovskites are well crystallized and oriented. With the increase of halogen atom number (Cl, Br, I) in turn, the UV-Vis absorption spectra peaks of perovskites redshift due to the increasing of the layer spacing, but organic amines have little effect on the spectra of perovskites. The PL intensity increases with increasing laser power, but the lifetime decreases with increasing laser power, which is mainly due to the non-geminate recombination. This research is of great significance for realizing the spectral regulation of organic–inorganic hybrid perovskites and promoting their application in nano-photonics and optoelectronic devices.

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Elastic properties and thermal expansion of lead-free halide double perovskite Cs2AgBiBr6

Cited by 92 publications

References 60 publications

From Lead Halide Perovskites to Lead‐Free Metal Halide Perovskites and Perovskite Derivatives

From Lead Halide Perovskites to Lead‐Free Metal Halide Perovskites and Perovskite Derivatives

Progress of Lead‐Free Halide Double Perovskites

Synthesis, Structure and Photoluminescence Properties of 2D Organic–Inorganic Hybrid Perovskites

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