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Published: 4 June 2021
Last updated: 7 September 2023

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1

Mitchell, Roger H., Mark D. Welch, and Anton R. Chakhmouradian. "Nomenclature of the perovskite supergroup: A hierarchical system of classification based on crystal structure and composition." Mineralogical Magazine 81, no. 3 (June 2017): 411–61. http://dx.doi.org/10.1180/minmag.2016.080.156.

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AbstractOn the basis of extensive studies of synthetic perovskite-structured compounds it is possible to derive a hierarchy of hettotype structures which are derivatives of the arisotypic cubic perovskite structure (ABX3), exemplified by SrTiO3 (tausonite) or KMgF3 (parascandolaite) by: (1) tilting and distortion of the BX6 octahedra; (2) ordering of A- and B-site cations; (3) formation of A-, B- or X-site vacancies. This hierarchical scheme can be applied to some naturally-occurring oxides, fluorides,hydroxides, chlorides, arsenides, intermetallic compounds and silicates which adopt such derivative crystal structures. Application of this hierarchical scheme to naturally-occurring minerals results in the recognition of a perovskite supergroup which is divided into stoichiometric and non-stoichiometricperovskite groups, with both groups further divided into single ABX3 or double A2BB'X6 perovskites. Subgroups, and potential subgroups, of stoichiometric perovskites include: (1) silicate single perovskites of the bridgmanite subgroup;(2) oxide single perovskites of the perovskite subgroup (tausonite, perovskite, loparite, lueshite, isolueshite, lakargiite, megawite); (3) oxide single perovskites of the macedonite subgroup which exhibit second order Jahn-Teller distortions (macedonite, barioperovskite); (4) fluoride singleperovskites of the neighborite subgroup (neighborite, parascandolaite); (5) chloride single perovskites of the chlorocalcite subgroup; (6) B-site cation ordered double fluoride perovskites of the cryolite subgroup (cryolite, elpasolite, simmonsite); (7) B-site cation orderedoxide double perovskites of the vapnikite subgroup [vapnikite, (?) latrappite]. Non-stoichiometric perovskites include: (1) A-site vacant double hydroxides, or hydroxide perovskites, belonging to the söhngeite, schoenfliesite and stottite subgroups; (2) Anion-deficient perovskitesof the brownmillerite subgroup (srebrodolskite, shulamitite); (3) A-site vacant quadruple perovskites (skutterudite subgroup); (4) B-site vacant single perovskites of the oskarssonite subgroup [oskarssonite]; (5) B-site vacant inverse single perovskites of the coheniteand auricupride subgroups; (6) B-site vacant double perovskites of the diaboleite subgroup; (7) anion-deficient partly-inverse B-site quadruple perovskites of the hematophanite subgroup.
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2

Heidari Gourji, Fatemeh, and Dhayalan Velauthapillai. "A Review on Cs-Based Pb-Free Double Halide Perovskites: From Theoretical and Experimental Studies to Doping and Applications." Molecules 26, no. 7 (April 1, 2021): 2010. http://dx.doi.org/10.3390/molecules26072010.

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Despite the progressive enhancement in the flexibility of Pb-based perovskites for optoelectronic applications, regrettably, they are facing two main challenges; (1) instability, which originates from using organic components in the perovskite structure, and (2) toxicity due to Pb. Therefore, new, stable non-toxic perovskite materials are demanded to overcome these drawbacks. The research community has been working on a wide variety of Pb-free perovskites with different molecular formulas and dimensionality. A variety of Pb-free halide double perovskites have been widely explored by different research groups in search for stable, non-toxic double perovskite material. Especially, Cs-based Pb-free halide double perovskite has been in focus recently. Herein, we present a review of theoretical and experimental research on Cs-based Pb-free double halide perovskites of structural formulas Cs2M+M3+X6 (M+ = Ag+, Na+, In+ etc.; M3+= Bi3+, In3+, Sb3+; X = Cl−, Br−, I¯) and Cs2M4+X6 (M4+ = Ti4+, Sn4+, Au4+ etc.). We also present the challenges faced by these perovskite compounds and their current applications especially in photovoltaics alongside the effect of metal dopants on their performance.
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3

Ning, Weihua, Jinke Bao, Yuttapoom Puttisong, Fabrizo Moro, Libor Kobera, Seiya Shimono, Linqin Wang, et al. "Magnetizing lead-free halide double perovskites." Science Advances 6, no. 45 (November 2020): eabb5381. http://dx.doi.org/10.1126/sciadv.abb5381.

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Spintronics holds great potential for next-generation high-speed and low–power consumption information technology. Recently, lead halide perovskites (LHPs), which have gained great success in optoelectronics, also show interesting magnetic properties. However, the spin-related properties in LHPs originate from the spin-orbit coupling of Pb, limiting further development of these materials in spintronics. Here, we demonstrate a new generation of halide perovskites, by alloying magnetic elements into optoelectronic double perovskites, which provide rich chemical and structural diversities to host different magnetic elements. In our iron-alloyed double perovskite, Cs2Ag(Bi:Fe)Br6, Fe3+ replaces Bi3+ and forms FeBr6 clusters that homogenously distribute throughout the double perovskite crystals. We observe a strong temperature-dependent magnetic response at temperatures below 30 K, which is tentatively attributed to a weak ferromagnetic or antiferromagnetic response from localized regions. We anticipate that this work will stimulate future efforts in exploring this simple yet efficient approach to develop new spintronic materials based on lead-free double perovskites.
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4

Meyer, Edson, Dorcas Mutukwa, Nyengerai Zingwe, and Raymond Taziwa. "Lead-Free Halide Double Perovskites: A Review of the Structural, Optical, and Stability Properties as Well as Their Viability to Replace Lead Halide Perovskites." Metals 8, no. 9 (August 27, 2018): 667. http://dx.doi.org/10.3390/met8090667.

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Perovskite solar cells employ lead halide perovskite materials as light absorbers. These perovskite materials have shown exceptional optoelectronic properties, making perovskite solar cells a fast-growing solar technology. Perovskite solar cells have achieved a record efficiency of over 20%, which has superseded the efficiency of Gräztel dye-sensitized solar cell (DSSC) technology. Even with their exceptional optical and electric properties, lead halide perovskites suffer from poor stability. They degrade when exposed to moisture, heat, and UV radiation, which has hindered their commercialization. Moreover, halide perovskite materials consist of lead, which is toxic. Thus, exposure to these materials leads to detrimental effects on human health. Halide double perovskites with A2B′B″X6 (A = Cs, MA; B′ = Bi, Sb; B″ = Cu, Ag, and X = Cl, Br, I) have been investigated as potential replacements of lead halide perovskites. This work focuses on providing a detailed review of the structural, optical, and stability properties of these proposed perovskites as well as their viability to replace lead halide perovskites. The triumphs and challenges of the proposed lead-free A2B′B″X6 double perovskites are discussed here in detail.
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5

Evans, Hayden A., Lingling Mao, Ram Seshadri, and Anthony K. Cheetham. "Layered Double Perovskites." Annual Review of Materials Research 51, no. 1 (July 26, 2021): 351–80. http://dx.doi.org/10.1146/annurev-matsci-092320-102133.

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Successful strategies for the design of crystalline materials with useful function are frequently based on the systematic tuning of chemical composition within a given structural family. Perovskites with the formula ABX3, perhaps the best-known example of such a family, have a vast range of elements on A, B, and X sites, which are associated with a similarly vast range of functionality. Layered double perovskites (LDPs), a subset of this family, are obtained by suitable slicing and restacking of the perovskite structure, with the additional design feature of ordered cations and/or anions. In addition to inorganic LDPs, we also discuss hybrid (organic-inorganic) LDPs here, where the A-site cation is a protonated organic amine. Several examples of inorganic LDPs are presented with a discussion of their ferroic, magnetic, and optical properties. The emerging area of hybrid LDPs is particularly rich and is leading to exciting discoveries of new compounds with unique structures and fascinating optoelectronic properties. We provide context for what is important to consider when designing new materials and conclude with a discussion of future opportunities in the broad LDP area.
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6

Li, Xinlong, Suxian Fu, Mengyan Li, Kuan Cheng, and Shujuan Xiao. "Effect of Bimetallic and Halogen Ions on Performance in Inorganic Double Perovskites." Academic Journal of Science and Technology 2, no. 2 (August 8, 2022): 68–77. http://dx.doi.org/10.54097/ajst.v2i2.1164.

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In the context of low-carbon environmental protection, the de-leading of perovskite materials has become a hot spot in research, and replacing the position of lead in perovskites with suitable low-toxic elements is particularly important for improving the toxicity of perovskites. The proposal of all-inorganic bimetallic perovskites provides a new direction for the crystal structure composition of perovskites, and the substitution of lead ions by bimetallic ions greatly reduces the toxicity of perovskites and improves the stability of the material. However, new problems have also arisen, bimetallic perovskites have indirect band gaps will reduce the optical properties of perovskites, adjusting the band gap of compounds has become the main problem in the study of bimetallic perovskites, this paper reviews the impact of adjusting different B-bit ions and X-bit halogen ions on the performance of perovskites, and makes an outlook on the development prospects of perovskites.
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7

Fan, Ping, Huan-Xin Peng, Zhuang-Hao Zheng, Zi-Hang Chen, Shi-Jie Tan, Xing-Ye Chen, Yan-Di Luo, Zheng-Hua Su, Jing-Ting Luo, and Guang-Xing Liang. "Single-Source Vapor-Deposited Cs2AgBiBr6 Thin Films for Lead-Free Perovskite Solar Cells." Nanomaterials 9, no. 12 (December 11, 2019): 1760. http://dx.doi.org/10.3390/nano9121760.

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Lead-free double perovskites have been considered as a potential environmentally friendly photovoltaic material for substituting the hybrid lead halide perovskites due to their high stability and nontoxicity. Here, lead-free double perovskite Cs2AgBiBr6 films are initially fabricated by single-source evaporation deposition under high vacuum condition. X-ray diffraction and scanning electron microscopy characterization show that the high crystallinity, flat, and pinhole-free double perovskite Cs2AgBiBr6 films were obtained after post-annealing at 300 °C for 15 min. By changing the annealing temperature, annealing time, and film thickness, perovskite Cs2AgBiBr6 solar cells with planar heterojunction structure of FTO/TiO2/Cs2AgBiBr6/Spiro-OMeTAD/Ag achieve an encouraging power conversion efficiency of 0.70%. Our preliminary work opens a feasible approach for preparing high-quality double perovskite Cs2AgBiBr6 films wielding considerable potential for photovoltaic application.
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8

Chen, Yan-Long, Dan-Ni Yan, Ming-Wei Zeng, Cheng-Sheng Liao, and Meng-Qiu Cai. "2D and 3D double perovskite with dimensionality-dependent optoelectronic properties: first-principle study on Cs2AgBiBr6 and Cs4AgBiBr8." Journal of Physics: Condensed Matter 34, no. 6 (November 17, 2021): 065501. http://dx.doi.org/10.1088/1361-648x/ac34ae.

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Abstract Recently, the effect of dimensional control on the optoelectronic performance of two-dimensional (2D)/three-dimensional (3D) single perovskites has been confirmed. However, how the dimensional change affects the photoelectric properties of 2D/3D all-inorganic double perovskites remains unclear. In this study, we present a detailed theoretical research on a comparison between the optoelectronic properties of 3D all-inorganic double perovskite Cs2AgBiBr6 and recently reported 2D all-inorganic double perovskite Cs4AgBiBr8 with Ruddlesden–Popper (RP) structure based on density functional theory calculations. The results demonstrate the charge carrier mobility and absorption coefficients in the visible spectrum of Cs4AgBiBr8 (2D) is poorer than Cs2AgBiBr6 (3D). Moreover, the value of exciton-binding energy for 2D RP all-inorganic double perovskite Cs4AgBiBr8 (720 meV) is 3 times larger than that of 3D all-inorganic double perovskite Cs2AgBiBr6 (240 meV). Our works indicate that Cs4AgBiBr8 (2D) is a promising material for luminescent device, while Cs2AgBiBr6 (3D) may be suitable for photovoltaic applications. This study provides a theoretical guidance for the understanding of 2D RP all-inorganic double perovskite with potential applications in photo-luminescent devices.
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9

Bartel, Christopher J., Christopher Sutton, Bryan R. Goldsmith, Runhai Ouyang, Charles B. Musgrave, Luca M. Ghiringhelli, and Matthias Scheffler. "New tolerance factor to predict the stability of perovskite oxides and halides." Science Advances 5, no. 2 (February 2019): eaav0693. http://dx.doi.org/10.1126/sciadv.aav0693.

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Predicting the stability of the perovskite structure remains a long-standing challenge for the discovery of new functional materials for many applications including photovoltaics and electrocatalysts. We developed an accurate, physically interpretable, and one-dimensional tolerance factor, τ, that correctly predicts 92% of compounds as perovskite or nonperovskite for an experimental dataset of 576 ABX3 materials (X = O2−, F−, Cl−, Br−, I−) using a novel data analytics approach based on SISSO (sure independence screening and sparsifying operator). τ is shown to generalize outside the training set for 1034 experimentally realized single and double perovskites (91% accuracy) and is applied to identify 23,314 new double perovskites (A2BB′X6) ranked by their probability of being stable as perovskite. This work guides experimentalists and theorists toward which perovskites are most likely to be successfully synthesized and demonstrates an approach to descriptor identification that can be extended to arbitrary applications beyond perovskite stability predictions.
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10

Wu, Jionghua, Yusheng Li, Yiming Li, Weihao Xie, Jiangjian Shi, Dongmei Li, Shuying Cheng, and Qingbo Meng. "Using hysteresis to predict the charge recombination properties of perovskite solar cells." Journal of Materials Chemistry A 9, no. 10 (2021): 6382–92. http://dx.doi.org/10.1039/d0ta12046d.

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11

Pantaler, Martina, Christian Fettkenhauer, Hoang L. Nguyen, Irina Anusca, and Doru C. Lupascu. "Deposition routes of Cs2AgBiBr6 double perovskites for photovoltaic applications." MRS Advances 3, no. 32 (2018): 1819–23. http://dx.doi.org/10.1557/adv.2018.151.

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ABSTRACTThe lead free double perovskite Cs2AgBiBr6 is an upcoming alternative to lead based perovskites as absorber material in perovskite solar cells. So far, the majority of investigations on this interesting material have focused on polycrystalline powders and single crystals. We present vapor and solution based approaches for the preparation of Cs2AgBiBr6 thin films. Sequential vapor deposition processes starting from different precursors are shown and their weaknesses are discussed. Single source evaporation of Cs2AgBiBr6 and sequential deposition of Cs3Bi2Br9 and AgBr result in the formation of the double perovskite phase. Additionally, we show the possibility of the preparation of planar Cs2AgBiBr6 thin films by spin coating.
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12

Kung, Po-Kai, Ming-Hsien Li, Pei-Ying Lin, Jia-Yun Jhang, Martina Pantaler, Doru C. Lupascu, Giulia Grancini, and Peter Chen. "Lead‐Free Double Perovskites for Perovskite Solar Cells." Solar RRL 4, no. 2 (November 11, 2019): 1900306. http://dx.doi.org/10.1002/solr.201900306.

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13

Kumar, Saranya, and Malathi Murugesan. "Lead-Free and Stable Potassium Titanium Halide Perovskites: Synthesis, Characterization and Solar Cell Simulation." Energies 15, no. 19 (September 23, 2022): 6963. http://dx.doi.org/10.3390/en15196963.

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Titanium based double perovskites have shown good optical properties along with remarkable stability, making them promising lead-free perovskites for optoelectronic applications. In this work, Potassium Titanium Halide (K2TiBr6, K2TiI6 and K2TiI2Br4) double perovskites are synthesized for the first time. Surface topology and chemical composition are studied. Photoluminescence characterization shows a peak in the UV region. The perovskites exhibit quasi bandgap with K2TiI6 having 1.62 eV direct bandgap, conducive for single junction solar cell fabrication. K2TiBr6 and K2TiI2Br4 have bandgaps 2.14 eV and 2.44 eV, respectively, which is favorable for tandem solar cell application. The decomposition temperature of K2TiI6 is notable at 678 °C, bestowing it with stability in ambient atmosphere. Inherent to its optical properties, Solar Cell Capacitance Simulator-1D (SCAPS-1D) is used to simulate perovskite solar cell (PSC) with K2TiI6 as the absorber. Utilizing the absorption data from UV-Vis spectroscopy, these PSCs are designed to give maximum efficiency. Upon numerical optimization of perovskite layer thickness, we propose an efficient, practically realizable PSC with a power conversion efficiency of 4.382%. Besides, various electron and hole transport layers are investigated and the effect of their thickness on the PSC performance are studied.
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14

Wang, Junya, Pengcheng Xu, Xiaobo Ji, Minjie Li, and Wencong Lu. "Feature Selection in Machine Learning for Perovskite Materials Design and Discovery." Materials 16, no. 8 (April 16, 2023): 3134. http://dx.doi.org/10.3390/ma16083134.

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Perovskite materials have been one of the most important research objects in materials science due to their excellent photoelectric properties as well as correspondingly complex structures. Machine learning (ML) methods have been playing an important role in the design and discovery of perovskite materials, while feature selection as a dimensionality reduction method has occupied a crucial position in the ML workflow. In this review, we introduced the recent advances in the applications of feature selection in perovskite materials. First, the development tendency of publications about ML in perovskite materials was analyzed, and the ML workflow for materials was summarized. Then the commonly used feature selection methods were briefly introduced, and the applications of feature selection in inorganic perovskites, hybrid organic-inorganic perovskites (HOIPs), and double perovskites (DPs) were reviewed. Finally, we put forward some directions for the future development of feature selection in machine learning for perovskite material design.
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15

Olanrewaju, Yusuf A., Richard K. Koech, Omolara V. Oyelade, Ridwan A. Ahmed, Reisya Ichwani, Abraham I. Ebunu, Jaya Cromwell, et al. "Thermally induced failure mechanisms in double and triple cations perovskite solar cells." AIP Advances 12, no. 8 (August 1, 2022): 085014. http://dx.doi.org/10.1063/5.0100183.

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The control of the cation composition of formamidinium (FA), methylammonium (MA), and cesium (Cs) has been used to engineer significant improvements in organic–inorganic perovskite solar cells. However, the thermal stability of mixed-cation perovskite solar cells is not fully understood. In this work, we present the results of an experimental study of the stability of double-cation perovskites [(FAPbI3)0.97(MAPbBr3)0.03] [(FAMA)-perovskite solar cells (PSCs)] and triple-cation based-perovskites [Cs0.05(FA0.95MA0.05)0.95Pb(I0.95Br0.05)3] [(CsFAMA)-PSCs] operated between 40 and 60°C. The thermally induced changes in the film microstructure are elucidated via scanning electron microscopy and x-ray diffraction analyses, and these are related to changes in optoelectronic properties, charge transport, and current–voltage characteristics of (FAMA)-PSCs and (CsFAMA)-PSCs. The implications of the observed degradation mechanisms are also discussed for the future development of efficient and stable PSCs.
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16

Pantaler, Martina, Selina Olthof, Klaus Meerholz, and Doru C. Lupascu. "Bismuth-Antimony mixed double perovskites Cs2AgBi1-xSbxBr6 in solar cells." MRS Advances 4, no. 64 (2019): 3545–52. http://dx.doi.org/10.1557/adv.2019.404.

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AbstractReported conversion efficiencies of lead based perovskite solar cells keep increasing steadily. But next to the demand for high efficiency, the need for analogue non-toxic material systems remains. One promising lead free absorber material is the double perovskite Cs2AgBiBr6. Interest in this and other double perovskites has been increasing in the last three years and several solar cells using different device structures have been reported. However, the efficiency of these solar cells is merely in the range of 2%. To further improve solar cell performance we prepared mixed bismuth-antimony double perovskite Cs2AgBi1-xSbxBr6 where different fractions of antimony (x=0.125, 0.25, 0.375, 0.50) are used. This was motivated by reports of lower bandgap values in these mixed system. After the optimization of preparation of these thin films, we have carefully analysed the effects on the structure, composition, electronic structure, as well as optical properties. Finally, we have fabricated Bi-Sb mixed double perovskite solar cells in a mesoscopic device architecture.
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17

Grandhi, G., Anastasia Matuhina, Maning Liu, Shambhavee Annurakshita, Harri Ali-Löytty, Godofredo Bautista, and Paola Vivo. "Lead-Free Cesium Titanium Bromide Double Perovskite Nanocrystals." Nanomaterials 11, no. 6 (May 31, 2021): 1458. http://dx.doi.org/10.3390/nano11061458.

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Double perovskites are a promising family of lead-free materials that not only replace lead but also enable new optoelectronic applications beyond photovoltaics. Recently, a titanium (Ti)-based vacancy-ordered double perovskite, Cs2TiBr6, has been reported as an example of truly sustainable and earth-abundant perovskite with controversial results in terms of photoluminescence and environmental stability. Our work looks at this material from a new perspective, i.e., at the nanoscale. We demonstrate the first colloidal synthesis of Cs2TiX6 nanocrystals (X = Br, Cl) and observe tunable morphology and size of the nanocrystals according to the set reaction temperature. The Cs2TiBr6 nanocrystals synthesized at 185 °C show a bandgap of 1.9 eV and are relatively stable up to 8 weeks in suspensions. However, they do not display notable photoluminescence. The centrosymmetric crystal structure of Cs2TiBr6 suggests that this material could enable third-harmonic generation (THG) responses. Indeed, we provide a clear evidence of THG signals detected by the THG microscopy technique. As only a few THG-active halide perovskite materials are known to date and they are all lead-based, our findings promote future research on Cs2TiBr6 as well as on other lead-free double perovskites, with stronger focus on currently unexplored nonlinear optical applications.
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18

Yao, Yunpeng, Bo Kou, Yu Peng, Zhenyue Wu, Lina Li, Sasa Wang, Xinyuan Zhang, Xitao Liu, and Junhua Luo. "(C3H9NI)4AgBiI8: a direct-bandgap layered double perovskite based on a short-chain spacer cation for light absorption." Chemical Communications 56, no. 21 (2020): 3206–9. http://dx.doi.org/10.1039/c9cc07796k.

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A new iodide layered double perovskite (C3H9NI)4AgBiI8 (IPAB) has been developed based on a short-chain spacer cation, which is the first homologous compound in iodide double perovskites that adopt the Ruddlesden–Popper structure type.
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19

Sakhnenko, V. P., and N. V. Ter-Oganessian. "Theory of order–disorder phase transitions of B-cations in AB′1/2 B′′1/2O3 perovskites." Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 74, no. 3 (April 25, 2018): 264–73. http://dx.doi.org/10.1107/s205252061800392x.

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Perovskite-like oxides AB′1/2 B′′1/2O3 with two different cations in the B-sublattice may experience cation order–disorder phase transitions. In many cases the degree of cation ordering can be varied by suitable synthesis conditions or subsequent sample treatment, which has a fundamental impact on the physical properties of such compounds. Therefore, understanding the mechanism of cation order–disorder phase transition and estimation of the phase transition temperature is of paramount importance for tuning of properties of such double perovskites. In this work, based on the earlier proposed cation–anion elastic bonds model, a theory of order–disorder phase transitions of B-cations in AB′1/2 B′′1/2O3 perovskites is presented, which allows reliable estimation of the phase transition temperatures and of the reduced lattice constants of such double perovskites.
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20

Wei, Fengxia, Yue Wu, Shijing Sun, Zeyu Deng, Li Tian Chew, Baisong Cheng, Cheng Cheh Tan, Timothy J. White, and Anthony K. Cheetham. "Variable Temperature Behaviour of the Hybrid Double Perovskite MA2KBiCl6." Molecules 28, no. 1 (December 25, 2022): 174. http://dx.doi.org/10.3390/molecules28010174.

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Perovskite-related materials show very promising properties in many fields. Pb-free perovskites are particularly interesting, because of the toxicity of Pb. In this study, hybrid double perovskite MA2KBiCl6 (MA = methylammonium cation) was found to have interesting variable temperature behaviours. Both variable temperature single crystal X-ray diffraction, synchrotron powder diffraction, and Raman spectroscopy were conducted to reveal a rhombohedral to cubic phase transition at around 330 K and an order to disorder transition for inorganic cage below 210 K.
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21

Saha-Dasgupta, T. "Magnetism in Double Perovskites." Journal of Superconductivity and Novel Magnetism 26, no. 5 (December 20, 2012): 1991–95. http://dx.doi.org/10.1007/s10948-012-1920-7.

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22

Palummo, Maurizia, Daniele Varsano, Eduardo Berríos, Koichi Yamashita, and Giacomo Giorgi. "Halide Pb-Free Double–Perovskites: Ternary vs. Quaternary Stoichiometry." Energies 13, no. 14 (July 8, 2020): 3516. http://dx.doi.org/10.3390/en13143516.

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In view of their applicability in optoelectronics, we review here the relevant structural, electronic, and optical features of the inorganic Pb-free halide perovskite class. In particular, after discussing the reasons that have motivated their introduction in opposition to their more widely investigated organic-inorganic counterparts, we highlight milestones already achieved in their synthesis and characterization and show how the use of ab initio ground and excited state methods is relevant in predicting their properties and in disclosing yet unsolved issues which characterize both ternary and quaternary stoichiometry double-perovskites.
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23

Usman, Muhammad, and Qingfeng Yan. "Recent Advancements in Crystalline Pb-Free Halide Double Perovskites." Crystals 10, no. 2 (January 23, 2020): 62. http://dx.doi.org/10.3390/cryst10020062.

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Lead halide perovskites have gained more and more attention because of their ease of synthesis and excellent photoelectric properties including a large absorption coefficient, long carrier lifetime, long carrier diffusion length, and high carrier mobility. However, their toxicity, instability, and phase degradation in ambient environments impede their large-scale applications. To address these concerns, it is desirable to find stable alternative halide perovskites without toxicity and with comparable optoelectronic properties to lead-based perovskites. Over the years, a considerable number of lead-free halide perovskites have been added to this family of materials, including A2B’B’’X6, A2BX6, and A3B2X9 type perovskites. Among these, double perovskites with the general formula A2B’B’’X6 are deemed to be a potential alternative to lead halide perovskites as they possess good stability under ambient conditions and excellent optoelectronic properties. In this review, recent progress in exploring Pb-free halide double perovskites is highlighted. The synthesis, composition-tuning, physical properties, and applications of representative 3D, 2D, and nanocrystal A2B’B’’X6 double perovskites are introduced. In addition, perspectives about current challenges and solutions in this field are also provided.
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24

Baskaran, T., Gosipathala Sreedhar, and S. B. Arya. "Hot Corrosion Stability of Double Perovskite and Pyrochlore in Suphate Solution of Vanadates or Chlorides at 900 °C." Materials Science Forum 830-831 (September 2015): 695–98. http://dx.doi.org/10.4028/www.scientific.net/msf.830-831.695.

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Double perovskites, pyrochlores are having matching thermal expansion co-efficient with bond coat and may act as candidate materials for an intermediate layer between bond coat and top coat in Thermal Barrier Coatings. Hot corrosion stability of double perovskites and pyrochlores is also important for enhanced thermal cycle life. Based on these issues, systematic studies were conducted to find the hot corrosion stability of double perovskites and pyrochlores. The results revealed that, double perovskites and pyrochlores were undergone destabilization in the Na2SO4+50 wt.% V2O5 and Na2SO4+10 wt.% NaCl environments at 900 oC. The implications of these findings addresses the key issues related hot corrosion mechanisms and give a pathway to developing newer materials. This study clearly indicates the destabilization of both double perovskites and pyrochlores in vanadium and chloride environments at 900 oC.
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He, Yizhou, Liyifei Xu, Cheng Yang, Xiaowei Guo, and Shaorong Li. "Design and Numerical Investigation of a Lead-Free Inorganic Layered Double Perovskite Cs4CuSb2Cl12 Nanocrystal Solar Cell by SCAPS-1D." Nanomaterials 11, no. 9 (September 7, 2021): 2321. http://dx.doi.org/10.3390/nano11092321.

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In the last decade, perovskite solar cells have made a quantum leap in performance with the efficiency increasing from 3.8% to 25%. However, commercial perovskite solar cells have faced a major impediment due to toxicity and stability issues. Therefore, lead-free inorganic perovskites have been investigated in order to find substitute perovskites which can provide a high efficiency similar to lead-based perovskites. In recent studies, as a kind of lead-free inorganic perovskite material, Cs4CuSb2Cl12 has been demonstrated to possess impressive photoelectric properties and excellent environmental stability. Moreover, Cs4CuSb2Cl12 nanocrystals have smaller effective photo-generated carrier masses than bulk Cs4CuSb2Cl12, which provides excellent carrier mobility. To date, there have been no reports about Cs4CuSb2Cl12 nanocrystals used for making solar cells. To explore the potential of Cs4CuSb2Cl12 nanocrystal solar cells, we propose a lead-free perovskite solar cell with the configuration of FTO/ETL/Cs4CuSb2Cl12 nanocrystals/HTL/Au using a solar cell capacitance simulator. Moreover, we numerically investigate the factors that affect the performance of the Cs4CuSb2Cl12 nanocrystal solar cell with the aim of enhancing its performance. By selecting the appropriate hole transport material, electron transport material, thickness of the absorber layer, doping density, defect density in the absorber, interface defect density, and working temperature point, we predict that the Cs4CuSb2Cl12 nanocrystal solar cell with the FTO/TiO2/Cs4CuSb2Cl12 nanocrystals/Cu2O/Au structure can attain a power conversion efficiency of 23.07% at 300 K. Our analysis indicates that Cs4CuSb2Cl12 nanocrystals have great potential as an absorbing layer towards highly efficient lead-free all-inorganic perovskite solar cells.
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26

Faghihnasiri, Mahdi, Javad Beheshtian, Farzaneh Shayeganfar, and Rouzbeh Shahsavari. "Phase transition and mechanical properties of cesium bismuth silver halide double perovskites (Cs2AgBiX6, X = Cl, Br, I): a DFT approach." Physical Chemistry Chemical Physics 22, no. 10 (2020): 5959–68. http://dx.doi.org/10.1039/c9cp05342e.

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Double perovskite-based silver and bismuth Cs2AgBiX6 (X = Cl, Br, I) have shown a bright future for the development of low-risk photovoltaic devices due to their high stability and non-toxicity of their elements, unlike Pb-based perovskites.
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Ji, K., Y. Yuan, G. T. Moyo, C. Ritter, and J. P. Attfield. "Double and double double perovskites in the RMnMnTaO6 series." Journal of Solid State Chemistry 313 (September 2022): 123329. http://dx.doi.org/10.1016/j.jssc.2022.123329.

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Bhawna, Aftab Alam, and M. Aslam. "Anion/cation substitution in lead-free halide double perovskite films: towards bandgap optimization." Nanomaterials and Energy 12, no. 1 (March 1, 2023): 1–7. http://dx.doi.org/10.1680/jnaen.23.00001.

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During the past few years, halide double perovskites have been extensively explored for designing eco-friendly and stable perovskite-family absorber materials. In this work, thin films of Cs2AgBiBr6 double perovskites are successfully fabricated with the aim to achieve lead-free system. The optical studies confirm the large bandgap of 2.33 eV for Cs2AgBiBr6 films. The post-synthetic vapour treatment of Cs2AgBiBr6 thin film, with tin iodide (SnI4; SI), has been performed to engineer the optical response. The structural and optical studies confirm the phase-purity of the various SI-treated films. X-ray Diffraction (XRD) studies further show systematic shift towards lower 2θ values which signifies the expansion of lattice parameters on SI-substitution in Cs2AgBiBr6 structure. The as-prepared pristine and SI-treated films show good coverage with reasonably large grain size. Furthermore, the optical studies reveal a 0.47 eV reduction in the bandgap for SI-treated film, as opposed to a small bandgap change of ca 0.22 eV when pristine Cs2AgBiBr6 film is treated with CsI. This shows the role of combined effects of charge-balancing defects and compositional substitution on bandgap lowering in Cs2AgBiBr6. The controlled doping in lead-free double perovskites for improved optical properties might help in strengthening their use for future opto-electronic applications.
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Arab Pour Yazdi, Lizarraga, Vernoux, Billard, and BRIOIS. "Catalytic Properties of Double Substituted Lanthanum Cobaltite Nanostructured Coatings Prepared by Reactive Magnetron Sputtering." Catalysts 9, no. 4 (April 23, 2019): 381. http://dx.doi.org/10.3390/catal9040381.

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Lanthanum perovskites are promising candidates to replace platinum group metal (PGM), especially regarding catalytic oxidation reactions. We have prepared thin catalytic coatings of Sr and Ag doped lanthanum perovskite by using the cathodic co-sputtering magnetron method in reactive condition. Such development of catalytic films may optimize the surface/bulk ratio to save raw materials, since a porous coating can combine a large exchange surface with the gas phase with an extremely low loading. The sputtering deposition process was optimized to generate crystallized and thin perovskites films on alumina substrates. We found that high Ag contents has a strong impact on the morphology of the coatings. High Ag loadings favor the growth of covering films with a porous wire-like morphology showing a good catalytic activity for CO oxidation. The most active composition displays similar catalytic performances than those of a Pt film. In addition, this porous coating is also efficient for CO and NO oxidation in a simulated Diesel exhaust gas mixture, demonstrating the promising catalytic properties of such nanostructured thin sputtered perovskite films.
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Winterhalder, Franziska Elisabeth, Yousef Alizad Farzin, Olivier Guillon, Andre Weber, and Norbert H. Menzler. "Perovskite-Based Materials As Alternative Fuel Electrodes for Solid Oxide Electrolysis Cells (SOECs)." ECS Transactions 111, no. 6 (May 19, 2023): 1115–23. http://dx.doi.org/10.1149/11106.1115ecst.

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Perovskites show high potential as alternative fuel electrodes in solid oxide electrolysis cells (SOECs) due to their high chemical stability, high conductivity, good catalytic activity and cost-effectiveness. In this work, four perovskites (strontium-iron-niobate double perovskite (SFN), strontium-iron-titanate (STF), lanthanum-strontium-titanate (LST), and lanthanum-strontium-iron-manganese (LSFM)) were examined as fuel electrode materials for SOECs. First, the chemical stability of the perovskites in a reducing atmosphere and the reactivity between the electrode and electrolyte material were analyzed. Besides featuring good chemical stability under reducing conditions, SFN double perovskite and LST exhibit the lowest interaction with the electrolyte (yttria-stabilized zirconia, 8YSZ) after thermal treatment. The results indicate a need for a barrier layer between the tested electrode materials and the YSZ electrolyte to achieve sufficient cell performance throughout its operation in the electrolysis mode. After thoroughly evaluating all preliminary tests, STF was chosen for the first subsequent electrochemical tests. Initial impedance measurements of symmetrical electrolyte-supported cells consisting of pure STF-based electrodes with and without a barrier layer between the electrodes and the electrolyte were conducted to obtain a base for further optimization. For the 5STF fuel electrode, the obtained EIS data confirm the conclusion from the reactivity experiments. Applying a barrier layer at the 5STF fuel electrode/ electrolyte interface is needed to reduce the cell´s ohmic and polarization resistances.
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Prodi, A., G. Allodi, E. Gilioli, F. Licci, M. Marezio, F. Bolzoni, A. Gauzzi, and R. De Renzi. "SR study of double perovskites." Physica B: Condensed Matter 374-375 (March 2006): 55–58. http://dx.doi.org/10.1016/j.physb.2005.11.014.

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NAG, ABHISHEK, and SUGATA RAY. "Magnetoresistance stories of double perovskites." Pramana 84, no. 6 (May 28, 2015): 967–75. http://dx.doi.org/10.1007/s12043-015-0995-7.

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Peng, Meiting, Fan Zhang, Liyong Tian, Longbin You, Jiayi Wu, Nanhua Wen, Yangfan Zhang, et al. "Modified Fabrication of Perovskite-Based Composites and Its Exploration in Printable Humidity Sensors." Polymers 14, no. 20 (October 16, 2022): 4354. http://dx.doi.org/10.3390/polym14204354.

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Organic perovskites are promising optoelectronic semiconductor materials with photoelectric applications. It is known that the luminescence of perovskites is highly sensitive to hydron molecules due to its low moisture resistance of crystal structure, indicating its potential application on humidity-sensing. Herein, a novel perovskite-based compound (PBC) with minimal defects was developed to promote the photoluminescence performance via optimization of the drying method and precursor constitutions. Perovskite materials with good structural integrity and enhanced fluorescence performance up to four times were obtained from supercritical drying. Moreover, the hydrophilic polymer matrix, polyethylene oxide (PEO), was added to obtain a composite of perovskite/PEO (PPC), introducing enhanced humidity sensitivity and solution processibility. These perovskite/PEO composites also exhibited long-term stability and manifold cycles of sensitivity to humidity owing to perovskite encapsulation by PEO. In addition, this precursor solution of perovskite-based composites could be fancily processed by multiple methods, including printing and handwriting, which demonstrates the potential and broaden the applications in architecture decoration, logos, trademarks, and double encryption of anti-fake combined with humidity.
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Ohtomo, Akira, Suvankar Chakraverty, Hisanori Mashiko, Takayoshi Oshima, and Masashi Kawasaki. "Spontaneous atomic ordering and magnetism in epitaxially stabilized double-perovskites." MRS Proceedings 1454 (2012): 3–13. http://dx.doi.org/10.1557/opl.2012.923.

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ABSTRACTWe report on the atomic ordering of B-site transition-metals and magnetic properties in double-perovskite oxides, La2CrFeO6 (LCFO) and La2VMnO6 (LVMO), which have never been reported to exist in ordered forms. These double-perovskite oxides are particularly interesting because of possible ferromagnetism (expected from the Kanamori-Goodenough rule for LCFO) and half-metallic antiferromagnetism (predicted for LVMO). Using pulsed-laser deposition technique with single solid-solution targets, we have prepared epitaxial films in ordered forms. Despite similar ionic characters of constituent transition-metals in each compound, the maximum B-site order attained was surprisingly high, ∼90% for LCFO and ∼80% for LVMO, suggesting a significant role of epitaxial stabilization in the spontaneous ordering process. Magnetization and valence state characterizations revealed that the magnetic ground state of both compounds was coincidently ferrimagnetic with saturation magnetization of ∼2μBper formula unit, unlike those predicted theoretically. In addition, they were found to be insulating with optical band-gaps of 1.6 eV and 0.9 eV for LCFO and LVMO, respectively. Our results present a wide opportunity to explore novel magnetic properties of binary transition-metal perovskites upon epitaxial stabilization of the ordered phase.
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35

Ali, Md Hazrat, Pritish Haldera Md Siam Hossain, Julian Pretom Biswas, Sujan Sarker, Md Kamruzzaman, Nurujjaman Nurujjaman, Thamid Thamid, Md Ishak Ali, Unesco Chakma, and Ajoy Kumer. "A study on pseudo-potential effect, electronic structure, aquatic toxicity, and optical properties of perovskites solar cell of Cs2NiCl6, Cs2NiBr6, and Cs2PtBr6: Through DFT methods." Current Chemistry Letters 12, no. 3 (2023): 557–66. http://dx.doi.org/10.5267/j.ccl.2023.2.007.

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The main impediment to practical application is the toxicity of lead ions in halide perovskite absorbing materials. Computing tools based on density functional theory (DFT) were used to predict the intrinsic properties of potential for double perovskites to be effective and suitable for optoelectronic applications, replacing the conventional lead halide perovskites with environmentally friendly elements. The Generalized Gradient Approximation (GGA) with Perdew-Burke-Ernzerhof (PBE) functional was used to screen homovalent alternatives for B and X-site ions in vacancy-ordered double perovskite Cs2BX6 (B=Pt, Ni, X= Cl, Br) for solar cell applications. Using the GGA with PBE functional, the band gap was calculated to be 1.411 eV, 0.482 eV, and 0.378 eV for the Cs2PtBr6, Cs2NiCl6, and Cs2NiBr6, respectively. The experimental band gap value of mother crystal's (Cs2PtBr6) was at 1.42 eV. Next, the DOS, PDOS and optical properties were computed using GGA with PBE functional. Then, the local density approximation (LDA) with Ceperley and Alder with Perdew and Zunger (CA-PZ) was executed to compare the GGA with PBE for electronic band structure. In addition, the OTFG ultra soft, OTFG norm conserving, ultra soft and norm conserving methods of pseudopotential were used for both GGA with PBE and LDA with CA-PZ to make and ensure the right or accurate DFT functional for those crystals. At last, the optical properties and their toxicity have been evaluated for their rational design of potential double perovskite materials with improved optoelectronic properties.
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36

Connor, Bridget A., Raisa-Ioana Biega, Linn Leppert, and Hemamala I. Karunadasa. "Dimensional reduction of the small-bandgap double perovskite Cs2AgTlBr6." Chemical Science 11, no. 29 (2020): 7708–15. http://dx.doi.org/10.1039/d0sc01580f.

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Oku, Takeo. "Crystal structures of perovskite halide compounds used for solar cells." REVIEWS ON ADVANCED MATERIALS SCIENCE 59, no. 1 (July 4, 2020): 264–305. http://dx.doi.org/10.1515/rams-2020-0015.

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AbstractThe crystal structures of various types of perovskite halide compounds were summarized and described. Atomic arrangements of these perovskite compounds can be investigated by X-ray diffraction and transmission electron microscopy. Based on the structural models of basic perovskite halides, X-ray and electron diffractions were calculated and discussed to compare with the experimental data. Other halides such as elemental substituted or cation ordered double perovskite compounds were also described. In addition to the ordinary 3-dimensional perovskites, low dimensional perovskites with 2-, 1-, or 0-dimensionalities were summarized. The structural stabilities of the perovskite halides could be investigated computing the tolerance and octahedral factors, which can be useful for the guideline of elemental substitution to improve the structures and properties, and several low toxic halides were proposed. For the device conformation, highly crystalline-orientated grains and dendritic structures can be formed and affected the photo-voltaic properties. The actual crystal structures of perovskite halides in the thin film configuration were studied by Rietveld analysis optimizing the atomic coordinates and occupancies with low residual factors. These results are useful for structure analysis of perovskite halide crystals, which are expected to be next-generation solar cell materials.
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38

Zinenko V. I. and Shinkorenko A. S. "Lattice dynamics and phase transitions in a crystal Ba-=SUB=-2-=/SUB=-ZnTeO-=SUB=-6-=/SUB=-." Physics of the Solid State 64, no. 12 (2022): 1986. http://dx.doi.org/10.21883/pss.2022.12.54395.445.

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The lattice dynamics of Ba2ZnTeO6 double perovskite in three phases has been studied. Vibrational spectra and dynamic charges are calculated. In the rhomobohedral phase R3m, soft modes were found; after their condensation, the C2/m phase was obtained, which agrees with the experiment. An assessment was made of the dependence of the enthalpy of different phases on pressure; it showed that the monoclinic phase is more favorable at 0 pressure, but as the pressure increases to 2.9 GPa, the cubic phase Fm3m becomes advantageous. Keywords: Lattice dynamics, phase transitions, double perovskites.
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39

Miruschenko M. D., Timkina I. A., Nautran V. R., Margarian I. V., Grigoryev E. A., Cherevkov S. A., and Ushakova E. V. "Optical Properties of Lead-Free Cs-=SUB=-2-=/SUB=-AgInCl-=SUB=-6-=/SUB=- : Bi/SiO-=SUB=-2-=/SUB=- Nanocrystals with Double Perovskite Crystal Structure." Optics and Spectroscopy 130, no. 8 (2022): 1021. http://dx.doi.org/10.21883/eos.2022.08.54776.3748-22.

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The optical characteristics of lead-free nanocrystals with a crystal structure of the double perovskite type with the chemical composition Cs2AgInCl6, doped with bismuth and coated with silicon dioxide were studied, and the possibility of their further application was shown. The optical properties of the nanocrystals under study are analyzed by absorption and luminescence spectroscopy, including those with time resolution. Images were obtained using a scanning electron microscope. The influence of the amount of silicon dioxide precursor addition on the optical properties and morphology of lead-free nanocrystals was established. It is shown that the observed broad photoluminescence band is associated with the occurrence of self-trapped excitons in such nanocrystals. To demonstrate the possibility of practical application of these nanocrystals a light-emitting device based on them was developed and constructed. The light emitting device has a wide emission spectrum close to warm white light. Keywords: LEDs, lead-free perovskites, double perovskites, nanocrystals, photoluminescence.
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40

Khalyavin, D. D., Jiaping Han, A. M. R. Senos, and P. Q. Mantas. "Synthesis and dielectric properties of tungsten-based complex perovskites." Journal of Materials Research 18, no. 11 (November 2003): 2600–2607. http://dx.doi.org/10.1557/jmr.2003.0364.

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Ba2MeWO6 (Me=Mg, Ni, Zn) double perovskites were prepared by the conventional solid-state reaction in a wide temperature range. Single-phase ceramics were obtained only at low temperatures approximately 1200°C, whereas a small amount of second phases existed in the samples sintered at higher temperatures. All the compounds are characterized by the cubic perovskite structure (space group Fm3m) with a complete NaCl type ordering between B-site ions. Anomalous temperature variation of the dielectric loss tangent found in the Ba2NiWO6 perovskite is supposed to be connected with a dielectric relaxation due to electronic hopping within thermally activated Ni3+-6W(6-1/6)+/W5+-6Ni(2+1/6)+ clusters. Dielectric measurements showed that the other two perovskites—Ba2ZnWO6 and Ba2MgWO6—exhibit a positive value of the temperature coefficient of permittivity. Such temperature variation is assumed to be caused by a considerable influence of the second polar mode involving B-site ion vibrations on the low-frequency dielectric properties.
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41

Tang, Tian-Yu, Xian-Hao Zhao, Xiao-Nan Wei, De-Yuan Hu, Li-Ke Gao, and Yan-Lin Tang. "Study on Electronic, Mechanical and Optical Properties of Perovskite Cs2AgGaX6 (X = Cl, Br)." Journal of Nanoelectronics and Optoelectronics 16, no. 10 (October 1, 2021): 1521–27. http://dx.doi.org/10.1166/jno.2021.3100.

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Recently, halide double perovskite materials have attracted more and more attention due to their structural stability and excellent photoelectric properties. In this work, the electronic, mechanical and optical properties of halide double perovskite Cs2AgGaX6 (X = Cl, Br) have been studied by first-principle calculations. The results show that the Goldschmidt’s tolerance factor t of these compounds is close to 1, which is the ideal value of structurally stable cubic perovskite. Moreover, their thermodynamic stability is also ensured by the calculated negative formation energy. The Cs2AgGaX6 (X = Cl, Br) is a direct band-gap semiconductor with values of 2.038 eV and 0.967 eV, respectively. Compared with many halide double perovskites, both Cs2AgGaX6 (X = Cl, Br) compounds exhibit the advantage of low effective carrier mass. Finally, their reflectance, absorption coefficient and dielectric function in the range of 0~30 eV were studied. The results show that these compounds have certain application value in optoelectronic devices.
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42

Yu, Yang, Wei Zhou, Cheng Li, Peigeng Han, Hui Li, and Kun Zhao. "Tb3+ and Bi3+ Co-Doping of Lead-Free Cs2NaInCl6 Double Perovskite Nanocrystals for Tailoring Optical Properties." Nanomaterials 13, no. 3 (January 29, 2023): 549. http://dx.doi.org/10.3390/nano13030549.

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Lead halide perovskites have achieved remarkable success in various photovoltaic and optoelectronic applications, especially solar cells and light-emitting diodes (LEDs). Despite the significant advances of lead halide perovskites, lead toxicity and insufficient stability limit their commercialization. Lead-free double perovskites (DPs) are potential materials to address these issues because of their non-toxicity and high stability. By doping DP nanocrystals (NCs) with lanthanide ions (Ln3+), it is possible to make them more stable and impart their optical properties. In this work, a variable temperature hot injection method is used to synthesize lead-free Tb3+-doped Cs2NaInCl6 DP NCs, which exhibit a major narrow green photoluminescence (PL) peak at 544 nm derived from the transition of Tb3+ 5D4→7F5. With further Bi3+ co-doping, the Tb3+-Bi3+-co-doped Cs2NaInCl6 DP NCs are not only directly excited at 280 nm but are also excited at 310 nm and 342 nm. The latter have a higher PL intensity because partial Tb3+ ions are excited through more efficient energy transfer channels from the Bi3+ to the Tb3+ ions. The investigation of the underlying mechanism between the intrinsic emission of Cs2NaInCl6 NCs and the narrow green PL caused by lanthanide ion doping in this paper will facilitate the development of lead-free halide perovskite NCs.
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ZHANG, NING. "SPIN-POLARIZATION DEPENDENT SMALL POLARON HOPPING IN MANGANESE PEROVSKITES." Modern Physics Letters B 17, no. 01 (January 10, 2003): 25–38. http://dx.doi.org/10.1142/s0217984903004816.

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A model of small polaron hopping being dependent on spin-polarization is suggested to describe the transport and the colossal magnetoresistance behaviors in manganese perovskites R-A-Mn-O (R: rear earth; A: alkali earth or transition metals). Being different from the theory of simple small polarons, the double exchange interaction and some empirical rules related to lattice effect induced by an external magnetic field and changing concentration have been taken into account. Based on this, a simple formula of resistivity versus temperature, concentration and normalized magnetization has been obtained for the hole-doped perovskite. From the formula, most of the transport behaviors including the colossal magnetoresistive observed in the perovskite have been successfully illustrated.
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44

Chen, Xiaoyun, Jun Xu, Yueshan Xu, Feng Luo, and Yaping Du. "Rare earth double perovskites: a fertile soil in the field of perovskite oxides." Inorganic Chemistry Frontiers 6, no. 9 (2019): 2226–38. http://dx.doi.org/10.1039/c9qi00512a.

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45

Deluque Toro, Crispulo Enrique, David Arsenio Landinez Tellez, Jairo Arbey Rodriguez Martinez, and Jairo Roa Rojas. "Estudio AB-Initio de las propiedades estructurales y electrónicas de la doble Perovskita Ba2InTaO6." Respuestas 18, no. 1 (January 1, 2013): 5–8. http://dx.doi.org/10.22463/0122820x.429.

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Los materiales de tipo Perovskita doble con fórmula genérica A2BB’O6 han sido ampliamente estudiados en los últimos años debido a su gran versatilidad, la cual permite la inclusión de iones de tipo alcalino térreo en los sitios A de la estructura y metales de transición en los sitios B y B’, dando origen a diversas propiedades físicas que redundan en múltiples aplicaciones industriales. En este trabajo estudiamos las propiedades estructurales y electrónicas del compuesto Ba2InTaO6, el cual es de particular interés ya que dichos sistemas podrían aplicarse en el desarrollo de resonadores dieléctricos y filtros para señal de microondas en teléfonos móviles y otros dispositivos inalámbricos, entre otras. Mediante modelamiento computacional ab-initio, basado en la Teoría de Funcional Densidad (DFT), y partiendo de la estructura de grupo espacial Fm-3m, evaluamos los parámetros de red, las energías de equilibrio y la ecuación de estado entre otras cantidades. La minimización de la energía en función del volumen permite la obtención de un parámetro de red de 15.861 Bohr. Los resultados de la Densidad de Estados Electrónicos (DOS) muestran que la doble Perovskita Ba2InTaO6 tiene un gap indirecto de ~ 4.25 eV.Palabras clave: Doble Perovskita, AB-Initio, estructura electrónica.Abstract The double Perovskites materials with the formula A2 BB’O6 has been studied thoroughly in the past years due to its versatility, which allow to include the alkaline earth ions in A sites and transition metals in B and B’sites, giving origin to several physical properties with various industrials applications. In this work the structural and electronic properties of Ba2 InTaO6 are studied, material that is particularly interesting due to its possible application to the development of dielectric resonators and microwave signal filters on mobile phones and other wireless devices. Using ab-initio computational model, based on the Density Funtional Theory (DFT), and starting from spacial group Fm-3m, we calculate lattice parameters, equilibrium energies and equations of state among other quantities. The energy minimization as a function of volume allows to obtain a attice constant of 15.861 Bohr. The results of electronic density of states (DOS) show that the double Perovskite Ba2 InTaO6 has an indirect gap of ~ 4.25 eV.Keywords: Double Perovskites, Ba2 InTaO6 , DFT, Electronic structure
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46

Ben Bechir, Mohamed, and Mohamed Houcine Dhaou. "Lead-free double perovskite Cs2MBiCl6 (M = Ag, Cu): insights into the optical, dielectric, and charge transfer properties." RSC Advances 13, no. 26 (2023): 17750–64. http://dx.doi.org/10.1039/d3ra02731g.

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47

Lufaso, Michael W., Paris W. Barnes, and Patrick M. Woodward. "Structure prediction of ordered and disordered multiple octahedral cation perovskites using SPuDS." Acta Crystallographica Section B Structural Science 62, no. 3 (May 15, 2006): 397–410. http://dx.doi.org/10.1107/s010876810600262x.

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The software package SPuDS has previously been shown to accurately predict crystal structures of AMX 3 and A 1 − x A′ x MX 3 perovskites that have undergone octahedral tilting distortions. This paper describes the extension of this technique and its accuracy for A 2 MM′X 6 ordered double perovskites with the aristotype Fm\overline 3m cubic structure, as well as those that have undergone octahedral tilting distortions. A survey of the literature shows that roughly 70% of all ordered double perovskites undergo octahedral tilting distortions. Of the 11 distinct types of octahedral tilting that can occur in ordered perovskites, five tilt systems account for ∼97% of the reported structures. SPuDS can calculate structures for the five dominant tilt systems, Fm\overline 3m (a 0 a 0 a 0), I4/m (a 0 a 0 c −), R\overline 3 (a − a − a −), I2/m (a 0 b − b −) and P21/n (a − a − b +), as well as two additional tilt systems, Pn\overline 3 (a + a + a +) and P4/mnc (a 0 a 0 c +). Comparison with reported crystal structures shows that SPuDS is quite accurate at predicting distortions driven by octahedral tilting. The favored modes of octahedral tilting in ordered double perovskites are compared and contrasted with those in AMX 3 perovskites. Unit-cell pseudosymmetry in Sr- and Ca-containing double perovskites is also examined. Experimentally, Sr2 MM′O6 compounds show a much stronger tendency toward pseudosymmetry than do Ca2 MM′O6 compounds with similar tolerance factors.
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48

Zou, Yu, Wenjin Yu, Lixiu Zhang, Cuncun Wu, Lixin Xiao, and Liming Ding. "Tuning the bandgap of double perovskites." Journal of Semiconductors 42, no. 12 (December 1, 2021): 120202. http://dx.doi.org/10.1088/1674-4926/42/12/120202.

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49

Navarro, O., E. Carvajal, B. Aguilar, and M. Avignon. "Ferromagnetic–antiferromagnetic transition in double perovskites." Physica B: Condensed Matter 384, no. 1-2 (October 2006): 110–12. http://dx.doi.org/10.1016/j.physb.2006.05.165.

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Yang, J. B., J. Kim, Y. S. Woo, C. S. Kim, and B. W. Lee. "Magnetoresistance in double perovskites Ba2–xLaxFeMoO6." Journal of Magnetism and Magnetic Materials 310, no. 2 (March 2007): e664-e665. http://dx.doi.org/10.1016/j.jmmm.2006.10.916.

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