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24 results for “Hybrid Perovskites”
Mixed ionic-electronic conduction in Ruddlesden-Popper and Dion-Jacobson layered hybrid perovskites with aromatic organic spacers
<p>Characterisation dataset for “Mixed ionic-electronic conduction in Ruddlesden-Popper and Dion-Jacobson layered hybrid perovskites with aromatic organic spacers”, DOI:10.1039/d4tc01010h. Data provided as *.xlsx, *.csv, *tif and *.png files.</p> <p> </p> <p> </p> <p> </p>
Resistive switching in benzylammonium-based Ruddlesden–Popper layered hybrid perovskites for non-volatile memory and neuromorphic computing
<p><span>Structural, optoelectronic, and supplementary characterisation data for “</span><span>Resistive Switching in Benzylammonium-Based Ruddlesden-Popper Layered Hybrid Perovskites for Non-Volatile Memory and Neuromorphic Computing ”</span><span>, DOI:</span><span>10.1039/d3ma00618b</span><span>.</span></p>
Nanosegregation in arene-perfluoroarene π-systems for hybrid layered Dion-Jacobson perovskites
<p>Structural, optoelectronic, photovoltaic, and supplementary characterization data for “Nanosegregation in arene-perfluoroarene π-systems for hybrid layered Dion-Jacobson perovskites”, DOI:10.1039/d1nr08311b.</p> <ul> <li>Figure_2_XRD.opju: Data described in Figure 2 (XRD patterns) as Origin (.opj) software file.</li> <li>Figure 2_GIWAXS.zip: Data described in Figure 2 (GIWAXS images) as tiff files</li> <li>Figure_3_NMR.mnova: Data described in Figure 3 (NMR spectra) as MestReNova (.mnova) software file. </li> <li>Figure_4_spectra.opj: Data described in Figure 4 (UV-vis absorption and PL spectra) as Origin (.opj) software files.</li> <li>Figure_5_spectra.opj: Data described in Figure 5 (UV-vis absorption spectra and XRD patterns upon hydration) as Origin (.opj) software files.</li> <li>Figure_SI.zip: Data described in the Supporting Information Figures S1–S3 (NMR data as MestReNova (.mnova) software file) as well as Figures S4–S6 (XRD data, reciprocal space maps, radial profiles of q-maps, UV-vis absorption and PL spectra) as Origin (.opj) and image (.tif) files.</li> </ul>
Reversible Pressure-Dependent Mechanochromism of Dion–Jacobson and Ruddlesden–Popper Layered Hybrid Perovskites
<p>Structural, optoelectronic, and supplementary characterization data for "Reversible Pressure-Dependent Mechanochromism of Dion–Jacobson and Ruddlesden–Popper Layered Hybrid Perovskites" DOI: doi.org/10.1002/adma.202108720</p> <ul> <li>Dataset.zip: Data described in the main text and in the SI organised by figure number. Dataset are provided in .xy, .csv, .data and Excel (*.xlsx) file format.</li> <li>Figures.zip: figures described in the main text and in the SI in .png and .pdf</li> <li>readme.txt: replication packages information</li> </ul> <p> </p>
Reversible Pressure-Dependent Mechanochromism of Dion–Jacobson and Ruddlesden–Popper Layered Hybrid Perovskites
<p>Structural, optoelectronic, and supplementary characterization data for “Reversible Pressure-Dependent Mechanochromism of Dion–Jacobson and Ruddlesden–Popper Layered Hybrid Perovskites”, DOI:10.1002/adma.202108720.</p> <ul> <li>Dataset.zip: Data described in the Figures of the main text and Supporting Information as .xy, .data, .csv, .xlsx, and .asc files</li> <li>Figures.zip: Figures provided in the main text and Supporting Information as .pdf and .png files.</li> </ul>
Dataset of "The Impact of Spacer Size on Charge Transfer Excitons in Dion-Jacobson and Ruddlesden-Popper Layered Hybrid Perovskites"
<p>This dataset underpins the following article published in the Journal of Physical Chemistry Letters:</p> <p>"The Impact of Spacer Size on Charge Transfer Excitons in Dion-Jacobson and Ruddlesden-Popper Layered Hybrid Perovskites"</p> <p>DOI: 10.1021/acs.jpclett.3c01125</p> <p> </p> <p>The dataset contains steady state absorption (UV/Vis), transient absorption (TA) and electroabsorption (EA) data acquired from experiments on 2D perovskites incorporating different organic spacers. The dataset also includes data acquired from temperature dependent measurements.</p> <p>The transient absorption data has been treated using a home-written matlab script in order to correct for the chirp.</p> <p> </p>
Transient Optoelectronic Analysis of the Impact of Material Energetics and Recombination Kinetics on the Open-Circuit Voltage of Hybrid Perovskite Solar Cells
<p>This is the data presented in the article 'Transient Optoelectronic Analysis of the Impact of Material Energetics and Recombination Kinetics on the Open-Circuit Voltage of Hybrid Perovskite Solar Cells' published in The Journal of Physical Chemistry C, DOI: 10.1021/acs.jpcc.7b02411.</p>
Supplementary Data for "How Strong is the Hydrogen Bond in Hybrid Perovskites?
<p>DFT optimised structures for the hybrid perovskites with the X organic cation and the Y anion:</p> <p>POSCAR-X-Y-D3</p> <p>NMRdata.zip with NMR data for the four Zn formate perovskites and the X organic cation:</p> <p>X.dx </p>
Dataset for: Adapting Explainable Machine Learning to Study Mechanical Properties of Two-Dimensional Hybrid Halide Perovskites
<p>This archive contains the in plane and out of plane Young's moduli (complete with respective VASP in and outputs) for 154 n=1 and 30 n>1 2D hybrid organic and inorganic perovskites. The data was used in the publication "Adapting Explainable Machine Learning to Study Mechanical Properties of Two-Dimensional Hybrid Halide Perovskites".</p> <p>Computational settings for the calculations were:</p> <p>Perdew-Burke-Ernzerhof (PBE) exchange-correlation with Tkatchenko-Scheffler (TS) van der Waals (vdW) corrections<br>Projector augmented-wave (PAW) method for the description of interactions between core and valence electrons.<br>A plane wave cutoff energy of 520 eV<br>A Γ-centered Monkhorst-Pack k-point mesh with a grid spacing of 2π × 0.040 Å−1 <br>Geometry optimizations were performed until energy and residual forces fell below 10−6 eV and 0.001 eV/ Å, respectively. <br><br></p>
From Chalcogen Bonding to S–𝝅 Interactions in Hybrid Perovskite Photovoltaics
<p>Dataset for “From Chalcogen Bonding to S–𝝅 Interactions in Hybrid Perovskite Photovoltaics” (doi:10.1002/advs.202405622), including main and supporting figures</p>
A complete picture of cation dynamics in hybrid perovskite materials from solid-state NMR spectroscopy
<p> Raw, collated NMR and XRD data for the article "A Complete Picture of Cation Dynamics in Hybrid Perovskite Materials from Solid-State NMR Spectroscopy". For further details see the readme.txt file.</p>
Correlated nanoimaging of structure and dynamics of cation-polaron coupling in hybrid perovskites
Open the record for dataset details and reuse information.
Triarylamine modulation for hybrid perovskite photovoltaics
<p>Structural, optoelectronic, photovoltaic, and supplementary characterization data for “Triarylamine modulation for hybrid perovskite photovoltaics”, DOI:10.1002/admi.202301053<br>Figure_2_XRD.opju: Data described in Figure 2 (XRD patterns) as Origin (.opju) software file.<br>Figure_2_XPS.opju: Data described in Figure 2 (XPS spectra) as Origin (.opju) software file.<br>Figure_2_UV-vis.opju: Data described in Figure 2 (UV-vis spectra) as Origin (.opju) software file.<br>Figure_2_Tauc_plot.opju: Data described in Figure 2 (Tauc plot) as Origin (.opju) software file.<br>Figure_3_PV.opju: Data described in Figure 3 (Photovoltaics metrics) as Origin (.opju) software file.<br>Figure_4_TRPL.opju: Data described in Figure 4 (TRPL) as Origin (.opju) software files.<br>Figure_4_PL_no_spiro.opju: Data described in Figure 4 (steady state PL) as Origin (.opju) software files<br>Figure_4_PL_with_spiro.opju: Data described in Figure 4 (steady state PL with spiro-OMeTAD) as Origin (.opju) software files<br>Figure_5_stability.opju: Data described in Figure 5 (operational stability) as Origin (.opju) software files.<br>Figures_SI.zip: Data described in the Supporting Information Figures S2 (FTIR spectra data as Origin (.opju) software file); Figures S5a (JV curve for champion devices as Origin (.opju) software file); Figures S5b (IPCE as Origin (.opju) software file); Figures S6 (Supplementary photovoltaic metrics as Origin (.opju) software file).<br><br></p>
Discovery of enhanced lattice dynamics in a single-layered hybrid perovskite
<p>This repository presents the raw data for the paper "<strong>Discovery of enhanced lattice dynamics in a single-layered hybrid perovskite</strong>", published as an open-access article in <em>Science Advances</em> at <a href="https://www.science.org/doi/10.1126/sciadv.adg4417">https://www.science.org/doi/10.1126/sciadv.adg4417</a>.</p> <p>Data presented in the Supplementary Materials will be provided upon request. For such requests or general questions regarding the paper, please contact Zhuquan Zhang (<a href="mailto:zhuquan@mit.edu">zhuquan@mit.edu</a>), Keith Nelson (<a href="mailto:kanelson@mit.edu">kanelson@mit.edu</a>), or Edoardo Baldini (<a href="mailto:edoardo.baldini@austin.utexas.edu">edoardo.baldini@austin.utexas.edu</a>).</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>
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>
Data for Hydrogen Diffusion in Hybrid Perovskites from Exchange NMR
<p>Supporting data for Hydrogen Diffusion in Hybrid Perovskites from Exchange NMR<br>https://doi.org/10.1021/acs.chemmater.4c01498</p> <p>Raw and processed 2H, 1H, and 15N NMR data for MAPbI3 and FA0.7MA0.3PbI3. In particular, variable temperature 2H EXSY spectra, and the measured 2H exchange rates as a function of temperature. MA = methylammonium, FA = formamidinium. </p> <p>See README.txt for full details</p>
Raw data for "Multi-Length Scale Structure of 2D/3D Dion–Jacobson Hybrid Perovskites Based on an Aromatic Diammonium Spacer"
<p>Raw solid-state NMR data (Bruker format), and optical and XRD data (Microsoft Excel format).</p>
Data from: A hybrid organic-inorganic perovskite dataset
Hybrid organic-inorganic perovskites (HOIPs) have been attracting a great deal of attention due to their versatility of electronic properties and fabrication methods. We prepare a dataset of 1,346 HOIPs, which features 16 organic cations, 3 group-IV cations and 4 halide anions. Using a combination of an atomic structure search method and density functional theory calculations, the optimized structures, the bandgap, the dielectric constant, and the relative energies of the HOIPs are uniformly prepared and validated by comparing with relevant experimental and/or theoretical data. We make the dataset available at Dryad Digital Repository, NoMaD Repository, and Khazana Repository (http://khazana.uconn.edu/), hoping that it could be useful for future data-mining efforts that can explore possible structure-property relationships and phenomenological models. Progressive extension of the dataset is expected as new organic cations become appropriate within the HOIP framework, and as additional properties are calculated for the new compounds found.
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