Database of Two-Dimensional Hybrid Perovskite Materials: Open-Access Collection of Crystal Structures, Band Gaps, and Atomic Partial Charges Predicted by Machine Learning

Marchenko, Ekaterina I.; Fateev, Sergey A.; Petrov, Andrey A.; Korolev, Vadim V.; Mitrofanov, Artem; Petrov, Andrey V.; Goodilin, Eugene A.; Tarasov, Alexey B.

doi:10.1021/acs.chemmater.0c02290

Cited by 131 publications

(156 citation statements)

References 38 publications

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“…[11] It should be noted that compositions of the type APbBr 4 , A 2 PbBr 4 or AA'PbBr 4 have, in principle, a choice between adopting (100)-cut structure types (i. e. Ruddlesden-Popper or Dion-Jacobson families) or the (110)-cut family. A recent comprehensive review of the (100)-cut families reported more than 250 examples, [12] whereas recent works, including an on-line database, [13] suggest only around 20 examples of the (110)-cut family. Moreover, it has been noted that (110)-derived materials can offer particularly useful physical properties, such as broadband emission, due to their often higher degrees of distortion of the inorganic layers and greater degree of electronic confinement.…”

Section: Introductionmentioning

confidence: 99%

New Variants of (110)‐Oriented Layered Lead Bromide Perovskites, Templated by Formamidinium or Pyrazolium

et al. 2021

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Four new hybrid lead(II) halide perovskites, γ-(FA) 2 PbBr 4 , (FA) 1.5 (AA) 0.5 PbBr 4 , (PY)(GA)PbBr 4 and (PY)(TZ)PbBr 4 ((FA) = formamidinium, (AA) = acetamidinium, (PY) = pyrazolium, (GA) = guanidinium and (TZ) = 1,2,3-triazolium), adopt (110)-oriented layered perovskite structures. While (PY) is found to template the formation of 'conventional' (110)-oriented structure types (i. e. containing staggered [PbBr 4 ] 1 layers), (FA) is shown to facilitate formation of much less common variants based 3 : 1 ordering of the interlayer species or 3 × 2 step-like corrugation of the perovskite-like layers themselves.

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Section: Introductionmentioning

confidence: 99%

New Variants of (110)‐Oriented Layered Lead Bromide Perovskites, Templated by Formamidinium or Pyrazolium

et al. 2021

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“…updated. [62] The database contains structural and chemical information and offers a useful data source for developing quantitative structure-property relationships for the 2DHPs, as shown by the developed machine learning models for the prediction of bandgaps and atomic partial charges in the study by Mitzi. [62] Next, we review experimental characterization of the structural properties for several common types of 2DHPs: 1) perovskites containing long chain organic molecules and MA; 2) perovskites containing aromatic ring molecules; 3) perovskites containing MA only; 4) perovskites containing dimethylammonium (DMA); and 5) newly discovered ACI perovskites.…”

Section: Structuresmentioning

confidence: 99%

“…In addition, it is worth mentioning that an open‐access database of the 2DHPs that includes over 500 compounds has been reported in a very recent work and is being regularly updated. [ 62 ] The database contains structural and chemical information and offers a useful data source for developing quantitative structure–property relationships for the 2DHPs, as shown by the developed machine learning models for the prediction of bandgaps and atomic partial charges in the study by Mitzi. [ 62 ]…”

Section: Structuresmentioning

confidence: 99%

2D Hybrid Halide Perovskites: Synthesis, Properties, and Applications

Wong

Yang

2020

Solar RRL

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The hybrid organic-inorganic halide perovskites have emerged as one class of most promising light-harvesting materials for the next-generation solar cells because of their exceptional optoelectronic properties and low-temperature solution processability that allows for large-scale fabrication. [1-14] The hybrid halide perovskites are one class of semiconductors in a formula of ABX 3 that comprises a network of corner-sharing BX 6 octahedra. In this structure, A is an organic cation such as methylammonium (MA: CH 3 NH þ 3); B is a divalent metal cation such as Pb 2þ and Sn 2þ , located in the center; and X is a monovalent anion such as Cl À , Br À , and I À. These structural and compositional features determine their exceptional optoelectronic properties such as tunable bandgaps, [6-11] high absorption coefficient, [7-9,12-14] long carrier diffusion length [14-17] and lifetime, [6,17-23] low trap density, [16,17] and high carrier mobility. [7,8,14,17,24-27] Just in the past few years, the power conversion efficiency (PCE) of these halide perovskites solar cells at labscale testing has increased from 3.8% to 25.2% (in the perovskite/silicon tandem device). [28] Despite promising applications of halide perovskites in the photovoltaic industry, there are still several major challenges that inhibit their large-scale industrial applications. [29-32] These challenges include poor stability in ambient conditions, particularly in the moisture environment, and the demand for lead-free perovskites. For instance, ðMAÞPbI 3 will degrade into MAI and PbI 2 in ambient conditions in which the water molecules will facilitate the degradation process, sharply dropping perovskite thin film absorption in a matter of days. [33] Although encapsulation can mitigate the degradation from water molecules, [34] the hybrid perovskites were considered as intrinsically unstable in the long term due to unfavorable formation enthalpies. [35,36] 2D hybrid perovskites (2DHPs) offer a promising solution to overcome this instability issue. [37-47] The 2D nature refers to the layer structure of corner-sharing inorganic octahedra. These inorganic metal halide layers are interdigitated between bulky organic molecules such as butylammonium (BA: CH 3 ðCH 2 Þ 3 NH þ 3). The bulky organic molecules are bonded to the inorganic octahedra via hydrogen bonds, causing the large hydrophobic chain to orient away from the inorganic perovskite layers. This configuration forms organic bilayers that separate neighboring sheets, creating a repeating pattern of organic and inorganic layers that define the 2DHP crystal structure, see Figure 1. 2DHPs demonstrate some advantageous materials properties compared to the 3D hybrid perovskites (3DHPs), including high materials stability and robustness in the presence of water, [39,50] reasonable performance, and cheap solution processability. [37,51-54] Moreover, the interchangeability of the large organic cations and the control of layer dimensionality allow for greater tunability and flexibility of the physical and optoelect...

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“…The broadest order of hybrid organic–inorganic quasi‐2D perovskite‐like structures [ 20 ] could be imagined by slicing off layers from ABX 3 perovskites framework along the (100), (110), or (111) directions with organic cations serving as spacers. The (100)‐oriented cleaves lead to the mostly studied Ruddlesden–Popper (RP) and Dion–Jacobson (DJ) families.…”

Section: Introductionmentioning

confidence: 99%

Hybrid Organic–Inorganic Halide Post‐Perovskite 3‐Cyanopyridinium Lead Tribromide for Optoelectronic Applications

Selivanov

Samsonova

Kevorkyants

et al. 2021

Adv Funct Materials

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2D halide perovskite‐like semiconductors are attractive materials for various optoelectronic applications, from photovoltaics to lasing. To date, the most studied families of such low‐dimensional halide perovskite‐like compounds are Ruddlesden–Popper, Dion–Jacobson, and other phases that can be derived from 3D halide perovskites by slicing along different crystallographic directions, which leads to the spatially isotropic corner‐sharing connectivity type of metal‐halide octahedra in the 2D layer plane. In this work, a new family of hybrid organic–inorganic 2D lead halides is introduced, by reporting the first example of the hybrid organic–inorganic post‐perovskite 3‐cyanopyridinium lead tribromide (3cp)PbBr3. The post‐perovskite structure has unique octahedra connectivity type in the layer plane: a typical “perovskite‐like” corner‐sharing connectivity pattern in one direction, and the rare edge‐sharing connectivity pattern in the other. Such connectivity leads to significant anisotropy in the material properties within the inorganic layer plane. Moreover, the dense organic cation packing results in the formation of 1D fully organic bands in the electronic structure, offering the prospects of the involvement of the organic subsystem into material's optoelectronic properties. The (3cp)PbBr3 clearly shows the 2D quantum size effect with a bandgap around 3.2 eV and typical broadband self‐trapped excitonic photoluminescence at temperatures below 200 K.

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Database of Two-Dimensional Hybrid Perovskite Materials: Open-Access Collection of Crystal Structures, Band Gaps, and Atomic Partial Charges Predicted by Machine Learning

Cited by 131 publications

References 38 publications

New Variants of (110)‐Oriented Layered Lead Bromide Perovskites, Templated by Formamidinium or Pyrazolium

New Variants of (110)‐Oriented Layered Lead Bromide Perovskites, Templated by Formamidinium or Pyrazolium

2D Hybrid Halide Perovskites: Synthesis, Properties, and Applications

Hybrid Organic–Inorganic Halide Post‐Perovskite 3‐Cyanopyridinium Lead Tribromide for Optoelectronic Applications

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