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185 results for “perovskites”
A Comparison of Different Textured and Non-Textured Anti-Reflective-Coatings for Planar Monolithic Silicon-Perovskite Tandem Solar Cells
<p>Figure data for the paper: A Comparison of Different Textured and Non-Textured Anti-Reflective-Coatings for Planar Monolithic Silicon-Perovskite Tandem Solar Cells. Submitted to ACS Applied Energy Materials.</p>
Supplementary data for Atomistic Mechanism of the Nucleation of Methylammonium Lead Iodide Perovskite from Solution
<p>Supplementary data for "Atomistic Mechanism of the Nucleation of Methylammonium Lead Iodide Perovskite from Solution"</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>
Data used in article 'Tuning Charge Carrier Dynamics and Surface Passivation in Organolead Halide Perovskites with Capping Ligands and Metal Oxide Interfaces'
<p>Data underlying the article 'Tuning Charge Carrier Dynamics and Surface Passivation in Organolead Halide Perovskites with Capping Ligands and Metal Oxide Interfaces' published in Advanced Optical Materials.</p>
AiNU data for Physics-based material parameters extraction from perovskite experiments via Bayesian optimization
<p>This file contains the AiNU data used for the article entitled by <em>Physics-based material parameters extraction from perovskite experiments via Bayesian optimization</em> (https://arxiv.org/abs/2402.11101).</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>
Supplementary data for "Stability and flexibility of Heterometallic Formate Perovskites with the Dimethylammonium Cation: Pressure-induced Phase transitions and Density Functional Theory Calculations"
<p>Optimized structures for DMANaCr, DMAKCr and DMAZn.</p> <p>For each structure there is a zip-file containing the force constants used for the phonon calculation, the phonon frequencies at the gamma point, the calculated thermal properties and the phonon partial density of states.</p> <p>For further information see the associated paper.</p>
Data for device simulation in the article "Analysing the impact of the hole transport layer on the space charge distribution and hysteresis in perovskite solar cells using capacitance-voltage profiling"
<p>This repository contains the data used to perform device simulation in the article "Analysing the impact of the hole transport layer on the space charge distribution and hysteresis in perovskite solar cells using capacitance-voltage profiling", submitted in September 2024 to the journal Sustainable Energy and Fuels.</p> <p><br>The authors of this data and the article are E. Regalado-Pérez, Evelyn B. Díaz-Cruz, and J. Villanueva-Cab </p> <p><br>The scripts (.m) and input files (.csv) hosted here are based on the files created by the authors of the Driftfusion code, which can be found in the GitHub repository "barnesgroupICL/Driftfusion" at https://github.com/barnesgroupICL/Driftfusion.</p> <p> </p>
Effect of Organic Cation Size on Structural, Thermochromic, Dielectric and Photoluminescence Properties of Two-Dimensional Lead Iodide Perovskites with Extremally Reduced Dielectric Confinement
<p>Dataset for scientific publication entitled Effect of Organic Cation Size on Structural, Thermochromic, Dielectric and Photoluminescence Properties of Two-Dimensional Lead Iodide Perovskites with Extremally Reduced Dielectric Confinement. </p> <p>This research was supported by the National Science Center (Narodowe Centrum Nauki) in Poland under project No. 2020/38/A/ST3/00214. JKZ acknowledges support from Academia Iuvenum, Wroclaw University of Science and Technology.</p>
CsSn(Cl/Br/I)3 Perovskite Alloy DFT Dataset for Machine Learning
<p>This upload contains density functional theory (DFT) calculations of CsSn(Cl/Br/I)3 perovskite alloy. The calculations were performed for a study, where the DFT data was used to train an energy predicting machine learning model for CsSn(Cl/Br/I)3. The code related to the study is available through GitLab (https://gitlab.com/cest-group/learnsolar-cssnclbri).</p> <p>The data is divided into four data sets. For each set, the atomic structure data with total energies and forces has been separated into an ASE (Atomic Simulation Environment) extended XYZ file. Additional information on the atomic structures (e.g. space groups) is provided in JSON format. The data sets are:</p> <p><strong>sp_train_set</strong><br>Single point DFT calculations of 16 000 algorithmically generated CsSn(Cl/Br/I)3 structures of four different space groups: Pm-3m, P4/mbm, I4/mcm, and Pnma. Lattice parameters and atomic positions are determined through Vegard's law, but random deviations have been added to the atom positions, tilting angles of the Sn coordination octahedra, cell volume, cell height-to-width ratio, and some lattice vector angles. Cl/Br/I configurations are randomized. This data set was used to fit an initial machine learning model. The atomic structures included were selected using a clustering algorithm to accelerate learning.</p> <p><strong>sp_test_set</strong><br>Single point DFT calculations of 2 600 atomic structures similar to sp_train_set. The Cl/Br/I compositions are uniformly represented, having two atomic structures per composition and space group. This data was used for testing the machine learning model. </p> <p><strong>al_data</strong><br>DFT relaxation structure snapshots from the active learning run that was performed to improve the machine learning model's structure relaxation accuracy. There are 4230 structure snapshots in total.</p> <p><strong>relax_test_set</strong><br>100 DFT relaxations used for testing the machine learning relaxation accuracy. There are 2881 structure snapshots in total. Both initial (relax_test_set_initial.xyz) and final (relax_test_set_relaxed.xyz) atomic geometries are included.</p>
Dataset of "Resonant Band-Edge Emissive States in Strongly Confined CsPbBr3 Perovskite Nanoplatelets"
<p>Dataset underpinning the published article:</p> <p>Resonant Band-Edge Emissive States in Strongly Confined CsPbBr<sub>3</sub> Perovskite Nanoplatelets.</p> <p><em>J. Phys. Chem. C, </em><strong>2021,</strong> . <a href="https://doi.org/10.1021/acs.jpcc.1c01353">DOI: 10.1021/acs.jpcc.1c01353</a></p>
Dataset of "Direct Observation of Shallow Trap States in Thermal Equilibrium with Band-Edge Excitons in Strongly Confined CsPbBr3 Perovskite Nanoplatelets""
<p>Dataset underpinning the published article:</p> <p>Direct Observation of Shallow Trap States in Thermal Equilibrium with Band-Edge Excitons in Strongly Confined CsPbBr<sub>3</sub> Perovskite Nanoplatelets</p> <p><em>Adv. Optical Mater.</em> <strong>2021</strong>, <em>9</em>, 2001308. DOI: <a href="http://doi.org/10.1002/adom.202001308">10.1002/adom.202001308</a></p>
Naphthalenediimide/Formamidinium-Based Low-Dimensional Perovskites
<p>Structural, optoelectronic, photovoltaic, and supplementary characterization data for “Naphthalenediimide/Formamidinium-Based Low-Dimensional Perovskites”, DOI:10.1021/acs.chemmater.1c01635</p> <ul> <li>DFT.zip: Data (DFT calculated structures and properties) described in Figures 5c–d and S4–S5, as well as Tables S1–S2, in *.cif and Excel (*.xlsx) file format.</li> <li>MD.zip: Data (MD simulated structures) described in Figures 2 and S3 as *.pdb and *mpg files.</li> <li>NMR.zip: Data described in Figure 4 (13C, 14N and 15N solid-state NMR data) in JCAMP (*dx) format and Figures S1–S2 (1H and 13C solution NMR data) in MestReNova (*mnova) file format.</li> <li>Optical.zip: Data (UV-vis and TA spectra) described in Figures 5b, 5e–h, S7, and S8 as Excel (*.xlsx) files.</li> <li>PV.zip: Data (photovoltaic characteristics) described in the Supporting Information Section S8 and Figure S10 in Origin (*opj) file format.</li> <li>XRD_GIWAXS.zip: Data (X-ray diffraction and GIWAXS) described in Figures 3c and S6 as Excel (*.xlsx) files. </li> </ul> <p> </p> <p> </p> <p> </p>
Dopant Engineering for Spiro-OMeTAD Hole-Transporting Materials towards Efficient Perovskite Solar Cells
<p>Optoelectronic, photovoltaic, and supplementary characterization data for “Dopant Engineering for Spiro-OMeTAD Hole-Transporting Materials towards Efficient Perovskite Solar Cells”, DOI:10.1002/adfm.202102124</p> <ul> <li>CV.zip: Data (cyclic voltammograms) described in Figures S3–S5 in Origin (*opj) file format.</li> <li>EPR.zip: Data (EPR spectra) described in Figure 5, Figure S2, and Table S2 in Origin (*opj) file format.</li> <li>Optical.zip: Data (UV-vis, PL, and TRPL spectra) described in Figure 4 and Table S1 in Origin (*opj) file format.</li> <li>PV.zip: Data (photovoltaic characteristics) described in the Figures 2–3, Table 1, Figure S1, and Figure S6 in Origin (*opj) file format.</li> </ul>
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>
Griffiths Phase, Re-Entrant Spin-Glass Behaviour and Schottky Anomaly in Anti-Site Disordered Double Perovskite Pr2MnNiO6
<p>In the present study, the effect of anti-site disorder is explored on the magnetic properties of Pr2MnNiO6. Due to anti-site disorder, a reduced TC preceded by a Griffith phase has been observed. At low temperatures, we also report the development of the unconventional spin glass phase in co-existence with the cluster-like ferromagnetic order. The signature of the re-entrant spin glass phase is revealed by the frequency-dependent ac-susceptibility measurements. The spin glass behavior is also supported by the slow decay of thermo-remanent magnetization. A broad Schottky anomaly has been observed in the specific heat data near 10 K, along with a linear spin-glass term that was suppressed in the magnetic field of 5T. The analysis of the specific heat data indicates the presence of true singlet state of ground state of Pr3+ in Pr2MnNiO6</p>
Performance analysis & optimization of inverted inorganic CsGeI3 perovskite cells with carbon/copper charge transport materials using SCAPS‑1D
<p>Hybrid perovskite solar cells (PSC) have achieved efficiencies (PCE) of more than 25%. However, the organic compound is causing structural degradation due to heat and moisture. This has led to the exploration of inorganic perovskites. Inorganic-PSC such as cesium has seen a breakthrough by achieving highly stable PSC with PCE exceeding 15%. In this work, the inorganic non-toxic PSC of cesium germanium tri-iodide (CsGeI<sub>3</sub>) is numerically modeled in SCAPS-1D with two carbon-based and two copper-based charge transport layers(CTL). This study introduces in-depth modelling and analysis of CsGeI<sub>3</sub> through continuity and Poisson equations. Cu-CTL are selected to increase the electric conductivity of the cell, while carbon-CTL is used to increase the thermal conductivity. Four structures are designed and presented. A systematic approach is adopted to obtain the optimized design parameters for maximum performance. From the results it is observed that the C<sub>60</sub>/CsGeI<sub>3</sub>/CuSCN structure has the highest performance, with open-circuit voltage of 1.0169V, short-circuit current of 19.653 mA/Cm<sup>2</sup>, fill factor of 88.13% and PCE of 17.61%. Moreover, the effect of quantum efficiency, electric field, interface recombination, interface defects, layer thickness, defect density, doping concentration, working temperature and reflection coating on the cell performance are studied in detail.</p>
Nanocrystalline Flash Annealed Nickel Oxide for Large Area Perovskite Solar Cells
<p>Dataset supporting the manuscript "Nanocrystalline Flash Annealed Nickel Oxide for Large Area Perovskite Solar Cells" published in Advanced Science (DOI:10.1002/advs.202302549)</p> <p>Datasets are named according to the corresponding figures, with data related to each panel named according to the panel. Further complementary information about the data can be found in the README files.</p>
Accessible Chemical Space for Metal Nitride Perovskites
<p>Supporting data to manuscript "Accessible Chemical Space for Metal Nitride Perovskites"</p> <p>The folders contain respectively:</p> <ul> <li>25_Candidates_HSE06: The structures of the 25 candidates presented in the manuscript and relaxed with HSE06</li> <li>Competing_phases: The structures of the 86 competing phases considered for thermodynamic stability and relaxed with HSE06</li> <li>Json_summaries: Json files containing all the relevant information. This includes structures and energies for: <ul> <li>the 279 candidates in 15 possible tilts</li> <li>the lowest energy tilted structure for all 279 candidates</li> <li>the intermediate structures found during the phonon mapping process</li> <li>the ten lowest energy structures for each of the 25 candidates obtained with AIRSS</li> <li>the summary of all lowest-energy structures identified in both workflows</li> <li>the materials already reported in literature and recomputed in this work</li> <li>the energy above the hull for all considered structures calculated with HSE06 and PBEsol</li> </ul> </li> <li>Switching_paths: The structures along the switching path and the Born effective charges of the material calculated in the initial configuration</li> </ul>
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