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18 results for “bandgap”
Dataset for "Machine Learning Stability and Bandgaps of Lead-Free Perovskites for Photovoltaics"
<p>Datasets used in the publication "Machine Learning Stability and Bandgaps of Lead-Free Perovskites for Photovoltaics" [doi:10.1002/adts.201900178].</p> <p>All structures were relaxed with the following parameters using Quantumwise QATK 2017:</p> <p>- SG15-GGA norm-conserving (Vanderbilt) pseudopotentials employed in a LCAO-approach (200 Hartree cutoff)<br> - 2x1x2-cubic-perovskite-supercells, relaxed from cubic 11.4Åx5.7Åx11.4Å-structures (forces < 0.01eV/Å)<br> - 300K Fermi-Dirac-smearing<br> - a 6x12x6 k-point grid (Monkhorst-Pack)</p> <p><br> Specifically, the included files are:</p> <p><strong>db_2.data: </strong>the actual database used for model building (json-format)<br> <strong>lead_set.data:</strong> the "external" test set used to test predictive power with out of sample compounds (json-format)<br> <strong>load_stanley_c.py:</strong> a python script to parse the .json-files to a python-dictionary including the structures (relaxed and unrelaxed) as <a href="https://gitlab.com/ase/ase">ASE</a>-atoms</p> <p>The format of the datafiles is as follows (-1 generally denote values not parsed from the raw data):<br> {<br> "<idstring>" : {<br> "trajectory" : n/a,<br> "energy" : total DFT energy in eV,<br> "rstruc" : relaxed structure, 3-tuple: (cell-vectors, scaled_positions, elements),<br> "gaps" : { "opt_gap", "ind_gap } - both direct and indirect gap,<br> "effective_mass" : n/a,<br> "iterations" : number of relaxation steps,<br> "calc" : some calculation metadata,<br> "ustruc" : unrelaxed input structure,<br> <br> }<br> }<br> Missing ids relate to structures filtered out, because the calculation didn't converge.</p> <p>Some code which works with a different representation of this data can be found at https://github.com/jstanai/Machine-Learning-Perovskite-Properties-for-Photovoltaics</p> <p> </p> <p> </p>
Photon absorption in direct bandgap semiconductor
<p>Video illustrating a photon absorption process in a direct bandgap semicondutor. The video has been created using Blender 2.81. The source file is also attached.</p>
Photon absorption in an indirect bandgap semiconductor
<p>The video illustrates the photon absorption process in an indirect bandgap semiconductor. The process is assisted by a phonon (blue ball) that provides the necessary crystal momentum. The video has been done using blender 2.81. The source file is also provided so you can edit the colors, reproduce the video from different camera angles, etc...if you wish. </p>
Dataset for paper "Fs-laser significantly enhances both above- and below-bandgap absorption in germanium"
<p>This dataset collection accompanies the paper titled <em>“Fs-laser significantly enhances both above- and below-bandgap absorption in germanium”</em>, published in <em>Optical Materials Express</em>. The experimental and computational methods used to generate these datasets are detailed in the original publication.</p> <p>The datasets include the values needed to recreate Figures 1b, 1c, 2b, 2c, 3a, 3b, 4c, and 4d, as well as raw Raman spectroscopy results used to compute Table 1. Each file is named according to the corresponding figure caption for easy identification, with headers distinguishing individual datasets.</p> <p>The file <em>SEM.zip</em> contains all raw SEM images for Figures 1a, 2a, and 4a. The images are named based on their figure captions and order of appearance in the paper.</p> <p>This content is licensed under CC BY 4.0. If using these datasets or figures, please ensure proper citation of the original paper: <strong>Liu, X., Gnatyuk, D., Halmela, J., Vähänissi, V., & Savin, H. (2024). Fs-laser significantly enhances both above- and below-bandgap absorption in germanium. <em>Optical Materials Express</em>, <em>15</em>(2). https://doi.org/10.1364/OME.545692</strong></p>
Dataset for publication "Synthesis and physical characteristics of narrow bandgap chalcogenide SnZrSe3"
<p>This dataset contains underlying data of publication entitled "Synthesis and physical characteristics of narrow bandgap chalcogenide SnZrSe<sub>3</sub>"<span>. </span></p> <p>Data comprises: </p> <p>-Sample description.txt (synthesis conditions of the sample presented in the publication)</p> <p>-F1IS_V_6244.cif (crystallographic information file about SnZrSe<sub>3</sub> structure as determined by single-crystal XRD method).</p> <p>- XRD.zip (raw XRD patterns of powder samples presented in the publication in .ras and .raw formats).</p> <p>-Raman.zip (raw Raman spectra in .txt format and OriginPro project file where data was processed and plotted).</p> <p>-Optics.zip (raw diffuse reflectance data in .txt format and OriginPro project file where data was processed and plotted).</p> <p>-JV-T.zip (J-V curves at specific temperature in .txt format and OriginPro project files where data was processed and plotted).</p> <p>-Images.zip (optical photographs of the sample and untreated SEM images of SnZrSe3 crystals).</p> <p>-Extented data.pdf (additional information supporting claims in the publication with direct link to the main text, such as figures).</p>
Bandgap fluctuations and robustness in two-dimensional hyperuniform dielectric materials
<p>These are the data associated with the paper "Bandgap fluctuations and robustness in two-dimensional hyperuniform dielectric materials" published in <a href="http://doi.org/10.1364/OE.484232"><em>Optics Express</em> <strong>31</strong>, 18509 (2023)</a></p> <ul> <li>gapsFrequenciesAndWidths.h5: each line of the table lists the largest and second largest gap widths and frequencies in GHz for all 5000 samples studied in the paper <table align="center"> <thead> <tr> <th scope="col">Column</th> <th scope="col">Quantity</th> </tr> </thead> <tbody> <tr> <td>0</td> <td><span class="math-tex">\(\chi\)</span></td> </tr> <tr> <td>1</td> <td>largest gap frequency (GHz)</td> </tr> <tr> <td>2</td> <td>largest gap width (GHz)</td> </tr> <tr> <td>3</td> <td>second largest gap frequency (GHz)</td> </tr> <tr> <td>4</td> <td>second largest gap width (GHz)</td> </tr> </tbody> </table> </li> <li>DOS.h5: normalized density of states as a function of the frequency (GHz) averaged over all samples for all <span class="math-tex">\(\chi\)</span> values studied in the paper <table align="center"> <thead> <tr> <th scope="col">Column</th> <th scope="col">Quantity</th> </tr> </thead> <tbody> <tr> <td>0</td> <td><span class="math-tex">\(\chi\)</span></td> </tr> <tr> <td>1</td> <td>Frequency (GHz)</td> </tr> <tr> <td>2</td> <td>nDOS</td> </tr> </tbody> </table> <p> </p> </li> </ul>
Host-guest complexation in wide bandgap perovskite solar cells
<p>Wide bandgap hybrid halide perovskites are increasingly relevant in the fabrication of tandem solar cells. However, their efficiency and stability during operation are still limited by several factors, among which ion migration at the interface with charge-selective extraction layers is one of the most detrimental ones. Herein, we employ a host-guest complexation strategy to control interfacial ion migration by using dibenzo-21-crown-7 in wide bandgap hybrid halide perovskites based on methylammonium (MA) lead bromide. We demonstrate the capacity of the crown ether to affect the performances and stabilities of MAPbBr3 solar cells. As a result, we achieve power conversion efficiencies up to 5.9% with an open circuit voltage as high as 1.5 V, which is accompanied by stability over 300 h at 85 °C under nitrogen atmosphere, as well as more than 300 h at ambient temperature, maintaining ∼80% of initial performance. This represents a versatile strategy for wide bandgap photovoltaic devices.</p>
Raw data for Ultrathin wide-bandgap a-Si:H based solar cells for transparent photovoltaic applications
<p>In the following the raw data lying the foundation of the paper “Ultrathin wide-bandgap a-Si:H based solar cells for transparent photovoltaic applications” (Lopez-Garcia et al.) published in Solar Rapid Research Letters, DOI: 10.1002/solr.202100909 (2021), are described. They were obtained under the funding provided by the European Union H2020 Framework Programme under Grant Agreement no. 826002 (Tech4Win) and by the Mater-One (Refs. PID 2020-116719RB-C42 and PID 2020-116719RB-C41) and SCALED (Ref. PID 2019-109215RB-C4) projects funded by the Spanish MCIN/AEI/10.13039/5011000110033.</p> <p>UV–vis measurements were acquired with a dual-beam spectrophotometer setup (Perkin Elmer Lambda L35) in transmittance mode (light source and detector normal to sample’s surface (i.e., 0<sup>o</sup>)) and in reflectance mode (with an Integrating sphere) scanning from 300 to 800 nm.</p> <p>J–V measurements under illumination were carried out using a homemade setup consisting on a AAA solar simulator calibrated using a NREL-certified Si reference solar cell (Abet Technologies, Model 15150). Electrical measurements were carried out with a source-measure unit (Keithley 2400) in four-wire sense mode, controlled by the software Tracer (ReRa solutions) using a IEEE 488 GPIB Instrument Control Device (National Instruments GPIB-USB-HS).</p>
Dataset for publication "Tuning germanane bandgap via cyanoethyl functionalization for cutting-edge photoactive cathodes: photo-enhanced hybrid zinc-ion capacitor evaluation"
<p>This is a dataset for a paper "Tuning germanane bandgap via cyanoethyl functionalization for cutting-edge photoactive cathodes: photo-enhanced hybrid zinc-ion capacitor evaluation". All details about the data are included in the readme file.</p>
Reactive Passivation of Wide-Bandgap Organic–Inorganic Perovskites with Benzylamine
<p>NMR data for "Reactive Passivation of Wide-Bandgap Organic–Inorganic Perovskites with Benzylamine"- JACS, 2024, 10.1021/jacs.4c06659</p>
Data from: Solid-state high harmonic generation in common large bandgap substrate materials
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Microwave generation and frequency comb in a silicon optomechanical cavity with a full phononic bandgap
<p>Experimental and theoretical data of the publication of Microwave generation and frequency comb in a silicon optomechanical cavity with a full phononic bandgap (ArXiv version)</p>
Direct bandgap quantum wells in hexagonal Silicon Germanium
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Bandgap engineering of InGaN layers grown by PECVD
<p>Data points supporting the paper with the same title.</p>
DATASET - Pure iodide multi-cation wide bandgap perovskites by vacuum deposition
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Bandgap Pressure Coefficient of a CH3NH3PbI3 Thin Film Perovskite
<p>This work shows experimental and theoretical studies of the pressure-induced evolution of the electronic structure of the orthogonal phase (OP) of MAPbI3. We have shown that the bandgap of the MAPbI3 in OP can be tuned in a broader range of pressure (≲3.5 GPa) when compared to the tetragonal phase (TP), in which a red-shift of PL peak is observed only up to ∼0.3 GPa. Such behavior results from the better stability of the crystal lattice against octahedral distortions in the low-temperature regime due to the reduced phonon contribution and different Pb−I bond geometry. We found the pressure coefficient of the OP to be negative and dependent on the temperature. A negative deformation potential results from the antibonding character of the bottom of the conduction band and the top of the valence band, while dependence on the temperature can be explained by changes in the unit cell volume and geometry as the atomic configuration approaches the temperature-induced phase transition as well as phonon contribution. On the whole, our results advance the understanding of the behavior of the low-temperature MAPbI3 phase under extreme conditions and show that hydrostatic pressure allows fine-tuning of structural and optical properties, resulting in the possibility of realizing materials with the desired properties for technological applications.</p>
Dataset of Binary Cations Minimize Energy Loss in the Wide Bandgap Perovskite towards Efficient All-perovskite Tandem Solar Cells
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Non-Markovian dynamics of a superconducting qubit in a phononic bandgap
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