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Journal articles on the topic 'Double perovskites'

Author: Grafiati

Published: 4 June 2021

Last updated: 25 July 2025

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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 (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 deri

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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 (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

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3

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 (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 commercializat

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4

Ning, Weihua, Jinke Bao, Yuttapoom Puttisong, et al. "Magnetizing lead-free halide double perovskites." Science Advances 6, no. 45 (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

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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 (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 a

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6

Fan, Ping, Huan-Xin Peng, Zhuang-Hao Zheng, et al. "Single-Source Vapor-Deposited Cs2AgBiBr6 Thin Films for Lead-Free Perovskite Solar Cells." Nanomaterials 9, no. 12 (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 tem

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7

Kumari, Sunita, and Jitendra Kumar Bairwa. "Exploring Halide Double Perovskites for Enhanced Efficiency in Photovoltaic Application." Radius: Journal of Science and Technology 1, no. 1 (2024): 241002. https://doi.org/10.5281/zenodo.14990283.

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The investigation of halide double perovskites has gained significant attention in recent years due to their promising potential in photovoltaic applications. These materials, characterized by their unique structural, electronic, and optical properties, offer an alternative to traditional lead-based perovskites, addressing environmental and stability concerns. This study focuses on the structural, electronic, and optical properties of halide double perovskites, exploring their suitability for use in solar cells. By employing computational methods such as density functional theory (DFT), we ana

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8

Miodyńska, Magdalena, Onur Cavdar, and Anna Panciejko. "KOMPLEKSOWY PRZEGLĄD METOD PREPARATYKI, WŁAŚCIWOŚCI I ZASTOSOWAŃ FOTOKATALITYCZNYCH RÓŻNYCH STRUKTUR PEROWSKITOWYCH." Wiadomości Chemiczne 78, no. 3 (2024): 243–62. https://doi.org/10.53584/wiadchem.2024.03.4.

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Perovskite materials for photocatalytic environmental and energy conversion applications have drawn excessive attention over recent years owing to their unique photoelectric and catalytic properties. As harvesting solar energy within the bounds of possibility is one of the main aims of photocatalysis, many research groups have devoted their efforts to developing perovskite-based photocatalytic materials from perovskite oxide to metal halide and double halide-based perovskite materials with various synthesis strategies. Particularly, halide and double halide-based perovskites are intriguing tha

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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 (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, bimeta

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10

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 (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

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Bartel, Christopher J., Christopher Sutton, Bryan R. Goldsmith, et al. "New tolerance factor to predict the stability of perovskite oxides and halides." Science Advances 5, no. 2 (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 s

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Wu, Jionghua, Yusheng Li, Yiming Li, et al. "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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13

Kumar, Saranya, and Malathi Murugesan. "Lead-Free and Stable Potassium Titanium Halide Perovskites: Synthesis, Characterization and Solar Cell Simulation." Energies 15, no. 19 (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.

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Yao, Ruijia, Tingxue Zhou, Shilei Ji, Wei Liu, and Xing’ao Li. "Synthesis and Optimization of Cs2B′B″X6 Double Perovskite for Efficient and Sustainable Solar Cells." Molecules 28, no. 18 (2023): 6601. http://dx.doi.org/10.3390/molecules28186601.

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Hybrid perovskite materials with high light absorption coefficients, long diffusion lengths, and high mobility have attracted much attention, but their commercial development has been seriously hindered by two major problems: instability and lead toxicity. This has led to lead-free halide double perovskite becoming a prominent competitor in the photovoltaic field. For lead-free double perovskites, Pb2+ can be heterovalent, substituted by non-toxic metal cations as a double perovskite structure, which promotes the flexibility of the composition. However, the four component elements and low solu

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15

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 forma

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16

Chen, Xin, and Julia Louise Payne. "Double Perovskites: Promising Positive Electrode Materials for Potassium Ion Batteries." ECS Meeting Abstracts MA2024-01, no. 53 (2024): 2769. http://dx.doi.org/10.1149/ma2024-01532769mtgabs.

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The popularity of electric vehicles over the last decade has led to a boom in lithium-ion battery production. Large amounts of lithium resources have been consumed resulting in a lithium shortage.[1] To overcome the challenge of excessive consumption of lithium resources, alternative battery technologies to Li-ion batteries must be considered. Potassium-ion batteries (KIBs) have been proposed as an alternative battery technology to Li-ion batteries and are at the early stage of development. This study focuses on investigating the viability of employing the novel double-perovskites as positive

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17

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 (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 pe

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18

Ihtisham-ul-haq, M. I. Khan, Asad Ullah, et al. "Bandgap reduction and efficiency enhancement in Cs₂AgBiBr₆ double perovskite solar cells through gallium substitution." RSC Advances 14, no. 8 (2024): 5440–48. http://dx.doi.org/10.1039/d3ra08965g.

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Lead-free halide double perovskite (LFHDP) Cs2AgBiBr6 has emerged as a promising alternative to traditional lead-based perovskites (LBPs), offering notable advantages in terms of chemical stability and non-toxicity.

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19

Yao, Yunpeng, Bo Kou, Yu Peng, et al. "(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 (C<sub>3</sub>H<sub>9</sub>NI)<sub>4</sub>AgBiI<sub>8</sub> (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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Kung, Po-Kai, Ming-Hsien Li, Pei-Ying Lin, et al. "Lead‐Free Double Perovskites for Perovskite Solar Cells." Solar RRL 4, no. 2 (2019): 1900306. http://dx.doi.org/10.1002/solr.201900306.

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21

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-anti

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Olanrewaju, Yusuf A., Richard K. Koech, Omolara V. Oyelade, et al. "Thermally induced failure mechanisms in double and triple cations perovskite solar cells." AIP Advances 12, no. 8 (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 thermal

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23

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 (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 ca

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Grandhi, G., Anastasia Matuhina, Maning Liu, et al. "Lead-Free Cesium Titanium Bromide Double Perovskite Nanocrystals." Nanomaterials 11, no. 6 (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

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Kumar, Mrityunjay, Sumit Roy, Rahul Singh, and Kamal Prasad. "Double perovskite Nd2FeTiO6 ceramics: Structural and electrical properties." Processing and Application of Ceramics 17, no. 4 (2023): 428–35. http://dx.doi.org/10.2298/pac2304428k.

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Because of their high stability, innocuous behaviour, outstanding electric properties and multi-functionality, lead-free double perovskites have emerged as a promising alternative to lead-based perovskites. We present here the structural, microstructural, dielectric and electrical properties of a newly synthesized double perovskite Nd2FeTiO6 (NFTO). The Rietveld refinement of its X-ray diffraction pattern revealed a monoclinic structure with space group P121/c1. The oxide exhibits a temperature-independent dielectric constant and di-electric loss at low temperatures (below 200 ?C) making the c

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Obada, David O., Shittu B. Akinpelu, Simeon A. Abolade, et al. "Lead-Free Double Perovskites: A Review of the Structural, Optoelectronic, Mechanical, and Thermoelectric Properties Derived from First-Principles Calculations, and Materials Design Applicable for Pedagogical Purposes." Crystals 14, no. 1 (2024): 86. http://dx.doi.org/10.3390/cryst14010086.

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Metal halide perovskite materials have shown significant advancements in their application as light absorbers in perovskite solar cells, with power conversion efficiencies reaching 27%. However, lead-based perovskites pose a concern due to their toxicity and stability issues in moisture, UV radiation, and heat. This has led to a pressing need to explore substitute materials that do not contain lead but maintain the remarkable characteristics of lead-based perovskites. This review article focuses on halide double perovskites characterised by the A2B’B”X6 composition, highlighting their structur

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Ejjabli, Abdelkebir, Mohamed Karouchi, Hamza Errahoui, et al. "Electronic and Optical Properties of Double Perovskite Oxide LaFeWO₆: A Theoretical Understanding from DFT Calculations." E3S Web of Conferences 582 (2024): 02001. http://dx.doi.org/10.1051/e3sconf/202458202001.

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In recent years, double perovskite oxides have gained attention as promising candidates in the realms of solar cells and catalysis. By adjusting their composition and engineering the band gap, numerous materials are being developed for energy-related applications. Oxide perovskites offer the benefit of a longer carrier lifetime compared to halide perovskites, which is advantageous for energy applications. In this study, we present a systematic theoretical analysis of a double perovskite oxide, examining his composition. The associated electronic and optical properties are discussed, along with

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Wei, Fengxia, Yue Wu, Shijing Sun, et al. "Variable Temperature Behaviour of the Hybrid Double Perovskite MA2KBiCl6." Molecules 28, no. 1 (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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Singh, Amit Kumar, Ashwani Kumar, and Beer Pal Singh. "A Review on the Magnetic Behaviour of Ni and Mn based Double Perovskites." Prabha Materials Science Letters 3, no. 2 (2024): 218–41. http://dx.doi.org/10.33889//pmsl.2024.3.2.014.

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This review article describes the observation of some fascinating phenomena in double perovskites. Multifunctional double perovskite materials of general formula A2BB'O6 have received significant scientific attention owing to their fascinating physical characteristics, such as low field magnetoresistance, high temperature ferromagnetism, metal-insulator transition, spin ordering, phase separation and multiferroicity making them a potential candidate for spintronics device applications. Among them, R2NiMnO6 double perovskites have drawn significant attention in last few decades, owing to their

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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

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

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Wang, Juan, Yizhe Wang, Xiaoqin Liu, and Xinzhong Wang. "Prediction and Screening of Lead-Free Double Perovskite Photovoltaic Materials Based on Machine Learning." Molecules 30, no. 11 (2025): 2378. https://doi.org/10.3390/molecules30112378.

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The search for stable, lead-free perovskite materials is critical for developing efficient and environmentally friendly energy solutions. In this study, machine learning methods were applied to predict the bandgap and formation energy of double perovskites, aiming to identify promising photovoltaic candidates. A dataset of 1053 double perovskites was extracted from the Materials Project database, with 50 feature descriptors generated. Feature selection was carried out using Pearson correlation and mRMR methods, and 23 key features for bandgap prediction and 18 key features for formation energy

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Usman, Muhammad, and Qingfeng Yan. "Recent Advancements in Crystalline Pb-Free Halide Double Perovskites." Crystals 10, no. 2 (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

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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 Cs<sub>2</sub>AgBiX<sub>6</sub> (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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Palummo, Maurizia, Daniele Varsano, Eduardo Berríos, Koichi Yamashita, and Giacomo Giorgi. "Halide Pb-Free Double–Perovskites: Ternary vs. Quaternary Stoichiometry." Energies 13, no. 14 (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 an

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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 (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 environment

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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 (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

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Babaei, Maryam, Vahid Ahmadi, and Seyed Mojtaba Pakzad Moghadam. "Water Molecules Adsorption, Stability, and Optoelectronic Characteristics of Pb‐Free Hybrid Double Perovskites Cs₂AgInX₆ (X = Br, Cl) for Solar Cells Application: A DFT Analysis." Advanced Theory and Simulations, December 28, 2024. https://doi.org/10.1002/adts.202401024.

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AbstractThe development of halide double perovskites has received a lot of interest from many researchers due to solving the problem of poor stability and toxicity of lead‐based perovskites, which hinders the commercialization of perovskite solar cells. Therefore, in this work, the adsorption of water molecules, stability, optical, and electronic properties of double perovskites Cs2AgInX6 (X = Br, Cl) are investigated using Density Functional Theory (DFT) calculations. Theoretical analysis shows that these double perovskites are thermodynamically stable. The diffusion coefficient of water in l

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Jana, Runia, P. Mary Rajaitha, Sugato Hajra, and Hoe Joon Kim. "Advancements in visible-light-driven double perovskite nanoparticles for photodegradation." Micro and Nano Systems Letters 11, no. 1 (2023). http://dx.doi.org/10.1186/s40486-023-00168-9.

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AbstractPerovskites are of significant interest in the field of photocatalysis. To date, many perovskite nanostructures have been developed, and their applications in photocatalysis have been studied. There has been considerable improvement in the research on metal doping in the perovskite structure to improve their optical and structural properties. This mini-review examines the recent progress in the synthesis of lead-free double perovskite nanoparticles and their application in visible-light photocatalysis. Lead-free perovskites are emerging as an eco-friendly solution in energy, electroche

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Mulligan, Anya, Greggory Kent, Jiale Zhuang, et al. "Iodide Double Perovskites and the Limits of their Structural Stability." Chemistry – A European Journal, November 6, 2024. http://dx.doi.org/10.1002/chem.202404009.

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While halide double perovskites A2M(I)M(III)X6 have attracted significant attention, examples involving iodides are rare. We examine the limits of the structural stability of iodide double perovskites, presenting the synthesis and single‐crystal structures of Cs2NaScI6 and Cs2NaYI6. Bypassing the common expectation that iodides have small band gaps, these compounds display optical gaps of 3.10 eV [M(III) = Sc] and 3.65 eV [M(III) = Y]. Cs2NaScI6 is the only iodide double perovskite to exhibit a cubic crystal structure at room temperature. Density functional theory‐based electronic structure ca

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GHOSH, JOYDIP, Paul J. Sellin, and Pravat Kumar Giri. "Recent Advances in Lead-free Double Perovskites for X-ray and Photodetection." Nanotechnology, April 20, 2022. http://dx.doi.org/10.1088/1361-6528/ac6884.

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Abstract Over the last decade, lead halide perovskites have attracted significant research attention in the field of photovoltaics, light-emitting devices, photodetection, ionizing radiation detection, etc., owing to their outstanding optoelectrical properties. However, the commercial applications of lead-based perovskite devices are restricted due to the poor ambient stability and toxicity of lead. The encapsulation of lead-based devices can reduce the possible leakage of lead. However, it is hard to ensure safety during large-scale production and long-term storage. Recently, considerable eff

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Wang, Liangling, Jieqi Wang, Xiaojun Cui, and Carsten Ronning. "Advances in Halide Perovskites for Photon Radiation Detectors." Advanced Materials Technologies, June 18, 2025. https://doi.org/10.1002/admt.202500264.

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AbstractHalide perovskites possess remarkable properties, including a tunable bandgap, cost‐effective solution‐based synthesis, defect tolerance, and strong X‐ray stopping power, making them highly promising for next‐generation ionizing radiation detectors. Their exceptional sensitivity and ability to operate at low dose rates attract significant research interest. Moreover, the structural flexibility and diverse chemical compositions of halide perovskites provide distinct advantages over conventional inorganic scintillators, allowing for enhanced optimization of scintillation performance. In

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Tailor, Naveen Kumar, Shreya Singh, Nikhil Singh, et al. "Exploring the Feasibility of Copper Incorporation in Halide Perovskites: Impact on CO₂ Photoreduction Performance." Advanced Energy Materials, July 23, 2024. http://dx.doi.org/10.1002/aenm.202402087.

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AbstractDouble perovskite have attracted substantial attention as prospective materials for applications in optoelectronics and photocatalysis. Significant efforts are devoted to modulating the properties of double perovskites to improve their performance. One promising approach involves substituting silver (Ag) with copper (Cu), which offers favorable electronic characteristics. Despite promising theoretical predictions, the experimental synthesis of copper‐based double perovskites has presented notable challenges. Here, the challenges of Cu incorporation in double perovskites and the subsequ

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Guo, Wuqian, Haojie Xu, Qingshun Fan, et al. "Centimeter‐Size Single Crystal of a Polar Dion–Jacobson Double Perovskite with Large Mobility‐Lifetime Product toward Effective X‐Ray Detection." Advanced Optical Materials, March 17, 2024. http://dx.doi.org/10.1002/adom.202303291.

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AbstractDion–Jacobson (DJ) double perovskites have emerged as environmentally friendly candidates for X‐ray detection, owing to their prominent optoelectronic performance and highlighted structural rigidity. Despite considerable efforts, the exploration of polar DJ‐type double perovskites for self‐powered X‐ray detection remains scarce. Herein, by introducing a diamine spacer to increase the structural rigidity, the study has successfully designed a new polar 2D DJ‐type double perovskite of (HIA)2AgBiBr8 (1, HIA = histamine), and centimeter‐size crystals are successfully obtained for effective

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Schmitz, Fabian, and Teresa Gatti. "Large cation engineering in two-dimensional silver-bismuth bromide double perovskites." May 28, 2021. https://doi.org/10.5281/zenodo.7015285.

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Double perovskites are promising candidates for less toxic and highly stable metal halide perovskites, but their optoelectronic performances still lag behind those of the lead halide counterpart, due to the indirect nature of the bandgap and the strong electron–phonon coupling. Reducing the dimensionality of Cs<sub>2</sub>AgBiBr<sub>6</sub> down to a 2D layered form is strategic in order to tune the band gap from indirect to direct and provides new insights into the structure–property relationships of double perovskites. Herein, we report on a series of monolayer 2D hybrid dou

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Ali, Malak Azmat, Abdullah Alodhayab, Saikh Mohammad, and Muhammad Faizan. "Ba₂MgXO₆ (X = S, Se), Chalcogenide‐Based Double Perovskite Materials for Green Optoelectronics and Thermoelectric Applications." Energy Technology, April 22, 2024. http://dx.doi.org/10.1002/ente.202301555.

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Chalcogenide‐based double perovskite materials have recently attracted attention of researchers because of their excellent properties and eco‐friendly nature. These compounds have proven to comprise better oxidation resistance, high‐temperature stability, and lower processing cost. In this report, the first‐principles study on chalcogenides double perovskites Ba2MgXO6 (X = S, Se) is described. It is shown that these perovskites can be synthesized, as they satisfy the structural, dynamical, and thermodynamical stability criteria. It is revealed that these double perovskites are inherently semic

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Tao, Qiuling, Pengcheng Xu, Minjie Li, and Wencong Lu. "Machine learning for perovskite materials design and discovery." npj Computational Materials 7, no. 1 (2021). http://dx.doi.org/10.1038/s41524-021-00495-8.

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AbstractThe development of materials is one of the driving forces to accelerate modern scientific progress and technological innovation. Machine learning (ML) technology is rapidly developed in many fields and opening blueprints for the discovery and rational design of materials. In this review, we retrospected the latest applications of ML in assisting perovskites discovery. First, the development tendency of ML in perovskite materials publications in recent years was organized and analyzed. Second, the workflow of ML in perovskites discovery was introduced. Then the applications of ML in var

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Marongiu, Daniela, Stefano Lai, Fang Liu, et al. "Halide double-perovskites: High efficient light emission and beyond." APL Energy 1, no. 2 (2023). http://dx.doi.org/10.1063/5.0152473.

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Lead-free halide double perovskites are stable and versatile materials for a wide range of applications, particularly for lighting, thanks to their very efficient emission of warm white light. Element substitution in halide double perovskite is recognized as a powerful method for tuning the emission wavelength and improve the efficiency. This review provides an overview on composition and recent progress in halide double perovskite with main focus on the synthesis and emission properties of chloride-based compounds.

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Hua, Howard, and Xuan Luo. "Pressure induced electronic and optical responses of vacancy-ordered double perovskites Cs₂BX₆ (B = Zr, Pd, Sn; X = Cl, Br, I)." Physica Scripta, October 3, 2023. http://dx.doi.org/10.1088/1402-4896/acff8f.

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Abstract Due to the toxicity and instability of lead-containing perovskites, high-performance lead-free perovskite attracts considerable attention. Lead-free vacancy-ordered double perovskites (VODP) emerge as environmentally friendly and efficient solutions as lead-containing solar cell substitutes. In this study, electronic properties of vacancy-ordered double perovskites Cs2BX6 (B = Zr, Pd, Sn; X = Cl, Br, I) under high pressure are investigated using first-principles methods. Semiconductors with bandgaps between 1.1 to 1.6 eV are considered for application. Our results show Cs2PdCl6 giving

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Saha-Dasgupta, Tanusri, and Koushik Pradhan. "Kinetic energy driven two-sublattice double-exchange: a general mechanism of magnetic exchange in transition metal compounds." Journal of Physics: Condensed Matter, October 7, 2024. http://dx.doi.org/10.1088/1361-648x/ad841a.

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Abstract One of the most important phenomena in magnetism is the exchange interaction between magnetic centers.&#xD;In this topical review, we focus on the exchange mechanism in transition-metal compounds and establish kinetic-energy-driven two-sublattice double-exchange as a general exchange mechanism,&#xD;in addition to well-known mechanisms like superexchange and double exchange. This mechanism, which was first proposed [Phys. Rev. Lett. {\bf 85}, 2549 (2000)], in the context of Sr$_2$FeMoO$_6$, a &#xD;double-perovskite compound, later found to describe a large number of 3d and

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