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185 results for “perovskites”
Dataset: Tautomeric Mixture Coordination Enables Efficient Lead-Free Perovskite LEDs
<p>Molecular dynamics trajectories showing the adsorption, clustering and tautomerization of Cyanuric acids molecules on 2D TEA<sub>2</sub>SnI<sub>4 </sub>and 3D CsSnI<sub>3</sub> Perovskites</p> <p>Typical input file for running these simulations on CP2k</p>
Low-loss contacts on textured substrates for inverted perovskite solar cells
<p>Inverted perovskite solar cells (PSCs) promise enhanced operating stability compared to their normal-structure counterparts. To improve efficiency further, it is crucial to combine effective light management with low interfacial losses. Here we develop a conformal self-assembled monolayer as the hole-selective contact on light-managing textured substrates. Molecular dynamics simulations indicate cluster formation during phosphonic acid adsorption leads to incomplete SAM coverage. We devise a co-adsorbent strategy that disassembles high-order clusters, thus homogenizing the distribution of phosphonic acid molecules, thereby minimizing interfacial recombination and improving electronic structures. We report a lab-measured power-conversion efficiency (PCE) of 25.3% and a certified quasi-steady-state PCE of 24.8% for inverted PSCs, with a photocurrent approaching 95% of the Shockley-Queisser maximum. An encapsulated device having a PCE of 24.6% at room temperature retains 95% of its peak performance when stressed at 65°C and 50% relative humidity following > 1000 hours of maximum power point tracking under 1-sun illumination. </p>
DFT studies of the role of anion variation in physical properties of Cs2NaTlBr6-xClx (x = 0, 1, 2, 3, 4, 5, and 6) mixed halide double perovskites for optoelectronics
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Avian-eye-inspired perovskite artificial vision system for foveated and multispectral imaging
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Increased room temperature ferromagnetism in Co-doped tetrahedral perovskite niobates
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Two-step spin-coating of vacancy-ordered double perovskites enables growth of thin films for electronic devices
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Effects of Mn6+ substitution on dielectric and optical characteristics of SrLaLiTeO6 double perovskite
<p><span>In this paper, </span><span>SrLaLiTe<sub>1-<i>x</i></sub>Mn<i><sub>x</sub></i>O<sub>6</sub></span><span> (<i>x </i>= 0.02, 0.04, 0.06, 0.08, 0.10) double perovskites compounds have been prepared using solid state method. Studies on structural by applying X-ray diffraction (XRD) characterization found that all compounds formed in monoclinic, </span><i><span>P2<sub>1</sub>/n</span></i> <span>symmetry.</span><span> As dopant concentration increased, </span><span>field emission scanning electron microscope (</span><span>FESEM) characterization used to found that larger grains were formed from<i> x </i>= 0.04 to <i>x</i> = 0.08 and affected dielectric properties studied by electrochemical impedance spectroscopy (EIS) characterization which showed enhancement of real dielectric permittivity, </span><i><span>ε</span></i><span>'</span><sub><span>. </span></sub><span> Dielectric property also showed non</span><span>–</span><span>Debye trend of DC conductivity, </span><i><span>σ<sub>DC</sub></span></i><span>. AC conductivity,</span><i><span> σ<sub>AC </sub></span></i><span> revealed</span><span> frequency dependent plot that obey the universal power law at all temperatures</span><span> applied and the</span> <i><span>σ<sub>AC</sub></span></i><span> behaviour in </span><span>SrLaLiTe<sub>1-<i>x</i></sub>Mn<i><sub>x</sub></i>O<sub>6</sub></span><b><sub> </sub></b><span>is due to the tunnelling of polarons. </span></p>
113Cd Solid-State NMR at 21.1 T Reveals the Local Structure and Passivation Mechanism of Cadmium in Hybrid and All-Inorganic Halide Perovskites
<p>Raw NMR data in Bruker Topspin format. Input and output files of the quantum mechanical calculations.</p>
Nanoscale Phase Segregation in Supramolecular π‑Templating for Hybrid Perovskite Photovoltaics from NMR Crystallography
<p>Raw and processed NMR data, molecular dynamics data, structure files, photovoltaic data, and additional characterisation data for Nanoscale Phase Segregation in Supramolecular π‑Templating for Hybrid Perovskite Photovoltaics from NMR Crystallography, DOI: 10.1021/jacs.0c11563. For more details see README file. </p> <p>NMR_data.zip: Raw and processed NMR data in the file structure of the TopSpin software, which is available from Bruker. </p> <p>NMR_calculations.zip: The input and output Quantum Espresso files are given for both the single point (*.scf.in and *.scf.out) and NMR calculations (*.nmr.in and *.nmr.out).</p> <p>cif_files_all_structures.zip: All structures in cif format. </p> <p>MD_*.zip: MD trajectories of (PEA)2PbI4, (FEA)2PbI4 and configuration 1 of (PF)2PbI4. The full trajectories are given in dcd format which can be opened using the VMD software. The trajectories are also shown as movies. </p> <p>PV+characterisation.zip: The data for the photovoltaic analysis, XPS spectra and XRD patterns in Excel format. </p>
Operando electronic conductivity data - Perovskite protocol results
<p>Operando electronic conductivity data obtained from the microwave cavity perturbation technique using the perovskite protocol.</p> <p>Results of LaMn<sub>(1-x)</sub>Cu<sub>x</sub>O<sub>3</sub> and PrMn<sub>(1-x)</sub>Cu<sub>x</sub>O<sub>3</sub> samples with x = {0.00, 0.10, 0.20, 0.25, 0.30, 0.35, 0.40}</p> <p>Contents:</p> <ul> <li>instrument_data.zip contains raw instrument (MCPT and GC) data for the whole dataset</li> <li>protocols.pdf contains digitised <em>run protocols</em> for the whole dataset</li> <li>individual zip files contain the <em>schema</em>, <em>datagram</em>, and <em>parameter file</em> for each sample and reproduction, as well as an plot.png file and results.json file from dg2png / dg2json analysis</li> </ul> <p>Note that calibration files for the instrument are included at <a href="https://doi.org/10.5281/zenodo.5894835">DOI: 10.5281/zenodo.5894835</a>.</p> <p>Sample to archive matrix:</p> <ul> <li>30649 LaMnO<sub>3</sub>: 30649-01.zip</li> <li>30867 LaMn<sub>0.90</sub>Cu<sub>0.10</sub>O<sub>3</sub>: 30867-02.zip</li> <li>31180 LaMn<sub>0.80</sub>Cu<sub>0.20</sub>O<sub>3</sub>: 31180-03.zip</li> <li>30635 LaMn<sub>0.75</sub>Cu<sub>0.25</sub>O<sub>3</sub>: 30635-04.zip</li> <li>30659 LaMn<sub>0.70</sub>Cu<sub>0.30</sub>O<sub>3</sub>: 30659-01.zip</li> <li>30624 LaMn<sub>0.65</sub>Cu<sub>0.35</sub>O<sub>3</sub>: 30624-01.zip</li> <li>31285 LaMn<sub>0.60</sub>Cu<sub>0.40</sub>O<sub>3</sub>: 31285-01.zip</li> <li>30650 PrMnO<sub>3</sub>: 30650-01.zip</li> <li>31070 PrMn<sub>0.90</sub>Cu<sub>0.10</sub>O<sub>3</sub>: 31070-01.zip</li> <li>31021 PrMn<sub>0.80</sub>Cu<sub>0.20</sub>O<sub>3</sub>: 31021-01.zip</li> <li>30637 PrMn<sub>0.75</sub>Cu<sub>0.25</sub>O<sub>3</sub>: 30637-01.zip</li> <li>30934 PrMn<sub>0.70</sub>Cu<sub>0.30</sub>O<sub>3</sub>: 30934-01.zip</li> <li>31176 PrMn<sub>0.65</sub>Cu<sub>0.35</sub>O<sub>3</sub>: 31176-02.zip</li> <li>31163 PrMn<sub>0.60</sub>Cu<sub>0.40</sub>O<sub>3</sub>: 31163-01.zip</li> </ul>
Data for M. Kędziora, et al. "Predesigned perovskite crystal waveguides for room temperature exciton-polariton condensation and edge-lasing". Nature Materials.
<p>The repository contains data to generate figures from "Predesigned perovskite crystal waveguides for room temperature exciton-polariton condensation and edge-lasing", Nature Materials (2024).</p> <p>This work was supported by the National Science Center, Poland, under projects 2022/47/B/ST3/02411 (B.P., M. Kędziora and K.T.), 2021/43/B/ST3/00752 (M.M.) and 2019/35/N/ST3/01379 (A.O.), and financed by the European Union EIC Pathfinder Open project ‘Polariton Neuromorphic Accelerator’ (PolArt, ID: 101130304) (B.P., D.S., J.S. and M.M.). H.S. acknowledges project no. 2022/45/P/ST3/00467 co-funded by the Polish National Science Centre and the European Union Framework Programme for Research and Innovation Horizon 2020 under the Marie Skłodowska-Curie grant agreement no. 945339. A.O. acknowledges support from the Foundation for Polish Science (FNP). This work was supported by the joint bilateral project ‘Novel photonic platform for neuromorphic computing’ Italy MAECI–Poland NAWA PPN/BIT/2021/1/ 00124/U/00001 (K.Ł.-M., B.P., R.M., L.D.M. and D.S.). M.E., A.S. and K.B. acknowledge support from the statutory funds of the Łukasiewicz Research Network–Institute of Microelectronics and Photonics. This work had been completed while K.B. was a Doctoral Candidate in the Interdisciplinary Doctoral School at the Łódź University of Technology, Poland.</p>
[Data set] Alloy [FA,Cs]PbI3 Perovskite Surfaces, Stability and Tolerance to Defect Formation
<p>This is the data repository related to the simulations of alloy [FA,Cs]PbI<sub>3</sub> Perovskite Surfaces.</p> <p>The surfaces here (Slabs.tgz) included are the relaxed structure of the slab models obtained by making cuts in the (001) direction in the special quasi-random structure (SQS) bulk models of FA<sub>1-x</sub>Cs<sub>x</sub>PbI<sub>3</sub> with (x=0.25 and 0.5), and the supercell models of pure FAPbI<sub>3</sub> and CsPbI<sub>3</sub> perovskites.[1] Besides, we include the optimized structures of each neutral vacancy pair defects (Slabs-defects.tgz) of formamidinium iodide and/or cesium iodide created in the most stable alloy [FA,Cs]I-C-FA<sub>0.75</sub>Cs<sub>0.25</sub>PbI<sub>3</sub> surface (see details in the paper). The ionic relaxations were performed with VASP code (version 6.2.1), using the PBE exchange-correlation functional, including Van der Waals corrections using the Grimme method with zero-damping function.</p> <p>Finally, the data set includes the simulated ab initio molecular dynamics (AIMD) trajectories of the most stable alloy and pure slabs, [FA,Cs]I-C-FA<sub>0.75</sub>Cs<sub>0.25</sub>PbI<sub>3</sub> and FAI-PbI<sub>3</sub>), including neutral vacancy pair defects of formamidinium iodide on a surface (Slabs-defects-AIMD.tgz). The AIMD calculations were performed with the CP2K code (V7.1), evaluating the forces with the PBE functional with the Grimme correction scheme (DFT- D3, Zero–damped correction). The trajectory productions include up to 15 ps using the microcanonical ensemble with 0.5 fs of time-step, considering 5 ps of thermalization time. More details in the article support information. </p> <p> </p> <p>Reference:</p> <p>1. G. M. Dalpian, X. G. Zhao, L. Kazmerski, A. Zunger, <em>Chem. Mater.</em> <strong>31</strong>, 2497–2506 (2019).</p>
Characterization of the semi-transparent perovskite solar cells
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Large-scale simulation of thermal conductivity in CaSiO3 perovskite with neuroevolution potential
<p>The dataset contains the thermal conductivity of CaSiO3 perovskit, MgSiO3 perovskite, periclase, as well as the heat flux across the core-mantle boundary.</p>
Addressing Ambient Stability Challenges in Pure FASnI3 Perovskite Solar Cells Through Organic Additives Engineering. Dataset.
<p>Data set of Manuscript:</p> <p>Sergio Galve-Lahoz, Jesús Sánchez-Diaz,aCarlos Echeverría-Arrondo, Jorge Simancas, Jhonatan Rodriguez-Pereira, Silver-Hamill Turren-Cruz, Juan P. Martinez-Pastor, Iván Mora-Ser and Juan Luis Delgado "Addressing Ambient Stability Challenges in Pure FASnI3 Perovskite Solar Cells Through Organic Additives Engineering" <em><strong>J. Mater. Chem. A</strong></em>, 2024,<strong>12</strong>, 21933-21943. </p> <p><a title="Link to landing page via DOI" href="https://doi.org/10.1039/D4TA03291H">https://doi.org/10.1039/D4TA03291H</a></p> <p>https://pubs.rsc.org/en/content/articlelanding/2024/ta/d4ta03291h</p> <p> </p>
To Stop or to Shuttle Halides? The Role of an Ionic Liquid inThermal Halide Mixing of Hybrid Perovskites
<p>Raw NMR data for the paper : https://doi.org/10.1021/acsenergylett.3c01878</p> <p>ACSEnergy Lett. 2023, 8,5041−5049</p>
Code for "On the interplay of electronic and lattice screening on exciton binding in two-dimensional lead halide perovskites"
<p>The code and Adobe Illustrator file used to generate the figures for "On the interplay of electronic and lattice screening on exciton binding in two-dimensional lead halide perovskites" is provided. The renormalized exciton binding energies are stored in arrays in the Python script, and the P(r)'s are stored in the "bta" and "pea" folders. The source code for the path integral Monte Carlo calculations is provided in Github. </p>
Alloy CsCdxPb1–xBr3 Perovskite Nanocrystals: The Role of Surface Passivation in Preserving Composition and Blue Emission
<p>Raw data generated for the publication titled "Alloy CsCd<em><sub>x</sub></em>Pb<sub>1–<em>x</em></sub>Br<sub>3</sub> Perovskite Nanocrystals: The Role of Surface Passivation in Preserving Composition and Blue Emission".</p> <p>The *.zip file contains two main folders that group the data for the main document and for the supporting information. Each folder is devided in sub-folders with the files for the figures in the reported work. </p>
Raw data repository for the article: "Spatially resolved fluorescence of caesium lead halide perovskite supercrystals reveals quasi-atomic behavior of nanocrystals"
<p>Raw data depository for the article in Nature Communications journal: <a href="https://doi.org/10.1038/s41467-022-28486-3">DOI: 10.1038/s41467-022-28486-3</a>. Details and the file description are given in the file "Lapkin_Dataset_Info.pdf"</p>
Source data for "High-κ perovskite membranes as insulators for two-dimensional transistors"
<p>IMPORTANT: The data must not be reused in other studies or publications without the approval of the corresponding authors. Additional data related to this paper may be requested from the corresponding authors upon reasonable request.</p>
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