Combining theory and experiment in the design of a lead-free ((CH3NH3)2AgBiI6) double perovskite

Cheng, Pengfei; Wu, Tao; Li, Yajuan; Jiang, Lei; Deng, Wei; Han, Keli

doi:10.1039/c7nj02365k

Cited by 78 publications

(70 citation statements)

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“…[59] Although, combined theoretical and experimental studies reveal good ambient stability for the compound, its bandgap of 1.96 eV and electron-transporting properties (i.e., effective mass) are larger than that of MAPbI 3 . [59] Although, combined theoretical and experimental studies reveal good ambient stability for the compound, its bandgap of 1.96 eV and electron-transporting properties (i.e., effective mass) are larger than that of MAPbI 3 .…”

Section: Wwwadvancedsciencenewscommentioning

confidence: 97%

“…(where r A , r B , and r X are radii of corresponding ions) and the octahedral factor µ (the ratio of atomic radii B to X) [59,[91][92][93][94] (Equation (2)) B X µ = r r (2) For example, (CH 3 NH 3 ) 2 AgBiI 6 presents t and µ values of 0.86 and 0.50, [59] which are both within the range of halide perovskite structure and close to the corresponding values of CH 3 NH 3 PbI 3 (t = 0.83 and µ = 0.54). The range of t for perovskite compounds is usually given roughly as 0.81 < t < 1.11, while the ideal range of µ for a stable compound is roughly 0.44 < µ < 0.90.…”

Section: Crystal Structure Of Halide Double Perovskitesmentioning

confidence: 99%

“…[59,76,[97][98][99][100][101][102] For material design, Chakraborty et al proposed and outlined a rational methodology, which combines computational high throughput screening and experimental validation. [59,76,[97][98][99][100][101][102] For material design, Chakraborty et al proposed and outlined a rational methodology, which combines computational high throughput screening and experimental validation.…”

Section: Materials Synthesismentioning

confidence: 99%

“…[59] (MA) 2 AgSbI 6 was prepared in a similar manner using the corresponding iodide precursors. For example, (MA) 2 AgBiI 6 has been prepared via the solid state synthetic route from a home synthesized CH 3 NH 3 I and commercially available AgI and BiI 3 .…”

Section: Materials Synthesismentioning

confidence: 99%

“…Despite the fascinating characteristics of the halide metal perovskites, the presence of toxic lead (Pb) in their chemical composition is regarded as one of the major limiting factors preventing their commercialization. [25,55,[59][60][61][62] Oxide based double perovskites with a formula, A 2 B′B″O 6 , have been well studied. Such attempts yield a halide double perovskite structure which allows flexibility for various compositional adjustments.…”

Section: Introductionmentioning

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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Section: Wwwadvancedsciencenewscommentioning

confidence: 97%

Section: Crystal Structure Of Halide Double Perovskitesmentioning

confidence: 99%

Section: Materials Synthesismentioning

confidence: 99%

Section: Materials Synthesismentioning

confidence: 99%

Section: Introductionmentioning

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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Hybrid Halide Perovskites

2020

Hybrid Organic‐Inorganic Perovskites

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Lead‐Free Halide Double Perovskites: Fundamentals, Challenges, and Photovoltaics Applications

Tailor

Listorti

Colella

et al. 2022

Adv Materials Technologies

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Metal halide perovskites (MHPs) have gained tremendous interest in photovoltaics applications reaching the power conversion efficiency (PCE) of 25.8%. Despite the rapid development of MHP‐based solar cells, the existence of toxic lead (Pb) and their operational instability are seen as key roadblocks for commercialization. A viable strategy for developing lead‐free optoelectronic devices nests in addressing the toxicity issues in these compounds by carefully and strategically replacing lead while maintaining comparable stability and PCE. In this regard, halide double perovskite with structural flexibility, as well as lower toxicity and higher stability have caught the attention of the scientific community, surging the research of lead‐free halide double perovskites with A2B(I)B(III)X6 composition. A critical analysis of such compounds is presented from a fundamental point of view considering their orbital characteristics, bonding interaction, and optical transitions and relate these properties with their solar cell performance. This review focuses on the efficiency limiting factors and critically discusses recent advancements and strategies which have been demonstrated to boost their photovoltaic performances. Finally, starting from existing double perovskite materials, prospective research directions are identified toward enhanced optoelectronic properties and device performances.

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Combining theory and experiment in the design of a lead-free ((CH₃NH₃)₂AgBiI₆) double perovskite

Abstract: A lead-free double perovskite, (CH3NH3)2AgBiI6, which is rather stable, was investigated using a combination of experiment and density functional theory.

Cited by 78 publications

References 36 publications

Progress of Lead‐Free Halide Double Perovskites

Progress of Lead‐Free Halide Double Perovskites

Hybrid Halide Perovskites

Lead‐Free Halide Double Perovskites: Fundamentals, Challenges, and Photovoltaics Applications

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