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252 results for “doping”
Combining X-ray Diffraction and X-ray Absorption Spectroscopy to Unveil Zn Local Environment in Zn-Doped ZrO2 Catalysts
<p>K-space EXAFS spectra; additional PXRD results; EXAFS fitting for reference t-ZrO2; fwhm analysis of first derivative of the Zr K-edge XANES main edge; EXAFS fitting for reference h-ZnO; test Zr K-edge EXAFS fitting of ZrZn-5 using a c-ZrO2 model; additional details on input structures employed in Zn K-edge EXAFS fitting; additional details on cluster size evaluation; additional details on <i>in situ</i> XAS data during activation in H2 and related EXAFS analysis using the Einstein model; <i>in situ</i> XAS data under reaction conditions (CO2/H2, 300 °C, 15 bar) </p>
Data for "Heat treatment and fiber drawing effect on the matrix structure and fluorescence lifetime of Er- and Tm-doped silica optical fibers"
<p>Includes data for absorption and attenuation measurements and calculations, profiles of refractive index and concentrations, TEM images, XRD patters, and data for fluorescence decay curves presented in the graphs.</p>
Engineering the Compositional Architecture of Core-Shell Upconverting Lanthanide-Doped Nanoparticles for Optimal Luminescent Donor in Resonance Energy Transfer: The Effects of Energy Migration and Storage
<p>Förster Resonance Energy Transfer (FRET) between single molecule donor (D) and acceptor (A) is well understood from fundamental perspective and is widely applied in biology, biotechnology, medical diagnostics and bio-imaging. However, the reliability of molecular FRET measurements can be affected by numerous artefacts which eventually hamper quantitative and reliable analysis, mostly due to issues with the donor and acceptor molecules. Lanthanide doped upconverting nanoparticles (UCNPs) have demonstrated their suitability as alternative donor species. Nevertheless, while they solved most disadvantageous features of organic donor molecules, such as photo-bleaching, spectral cross-excitation and emission bleed-through, the fundamental understanding and practical realizations of bio-assays with UCNP donors remain challenging. Among others, the actual donor ions in individual donor UCNPs are the numerous activator ions randomly distributed in the nanoparticle at various distances to acceptors anchored on the nanoparticle surface. Further, the power dependent, complex energy transfer upconversion and energy migration between sensitizing and activating lanthanide ions within UCNPs complicate the decay based analysis of <strong><em>D</em></strong>-<strong><em>A</em></strong> interaction. In this work, the assessment of designed virtual core-shell nanoparticle (VNP) models led us to the new designs of UCNPs, such as …@Er, Yb@Er, Yb@YbEr, which were experimentally evaluated as donor nanoparticles and compared to the simulations. Moreover, the specific properties of lanthanide-based upconversion motivated us to analyze not only steady-state luminescence and luminescence decay responses of both the UNCP donor and the sensitized acceptor, but also the effects of their luminescence rise kinetics upon RET was discussed in newly proposed disparity measurements. The presented studies help to understand the role of energy-transfer and energy migration between lanthanide ion dopants (due to their concentration and spatial distribution) and how the architecture of core-shell UCNPs affects their performance as FRET donors to organic acceptor dyes.</p>
Predicting zeta potential of liposomes from their structure: A nano-QSAR model for DOPE, DC-Chol, DOTAP, and EPC formulations
<p>Data set for publication: "<em>Predicting zeta potential of liposomes from their structure: A nano-QSPR model for DOPE, DC-Chol, DOTAP, and EPC formulations.</em>"; Computational and Structural Biotechnology Journal 25 (2024) 3–8; https://doi.org/10.1016/j.csbj.2024.01.012 </p>
Enhancing MnBi2Te4 stability by doping
<p>Content of the files:</p> <p> </p> <p>Python notebooks for analysis:</p> <p>mn_bi_hull_fig3.ipynb</p> <p>mn_bi_formation_fig2.ipynb</p> <p> </p> <p>Data files:</p> <p>Kagome ordered neutral antisite structures:</p> <p>neutral-antisite-structures-kagome.hdf5</p> <p> </p> <p>Structures with dopants, no antisites:</p> <p>defect-structures-kagome.hdf5</p> <p> </p> <p>Structures with dopants, no antisites:All the structures used in the phase diagram determination</p> <p>all_phases.hdf5</p>
N-type molecular doping of a semicrystalline conjugated polymer through cation exchange
<p>N-type molecular doping of a semicrystalline conjugated polymer through cation exchange was conducted. UV-Vis absorption, photoelectron yield, and x-ray diffraction measurements were conducted to evaluate the resulting doping levels and stability.</p>
Figure 1 in Evaluation on reducing toxicity of fluoxastrobine with doped TiO2 nanoparticles
Figure 1. (A) XRD pattern, (B) SEM images of S–TiO2, and (C) SEM-EDX spectrum.
Transport properties of doped wide band gap layered oxychalcogenide semiconductors Sr2GaO3CuCh, Sr2ScO3CuCh and Sr2InO3CuCh (Ch = S or Se)
<p>The structural, electrical, and optical properties of a series of six layered oxychalcogenides with general formula Sr<sub>2</sub><em>M</em>O<sub>3</sub>Cu<em>Ch</em> where <em>M</em> = Ga, Sc, or In and <em>Ch</em> = S or Se have been investigated. From this set we report the structure and properties of Sr<sub>2</sub>GaO<sub>3</sub>CuSe for the first time, as well as the full structural details of Sr<sub>2</sub>ScO<sub>3</sub>CuSe, which have not previously been available. A systematic study of the suitability of all the Sr<sub>2</sub><em>M</em>O<sub>3</sub>Cu<em>Ch</em> phases as <em>p</em>-type conductors has been carried out, after doping with both sodium and potassium to a nominal composition of <em>A</em><sub>0.05</sub>Sr<sub>1.95</sub><em>M</em>O<sub>3</sub>Cu<em>Ch</em>, (<em>A</em> = Na or K), to increase the hole carrier concentration. Density functional theory calculations were used to determine the electronic band structure and predict the transport properties, while optical properties were determined using UV-vis spectroscopy, and structures confirmed using Rietveld refinement against powder X-ray diffraction data. Room temperature conductivity measurements were carried out on both pristine samples and doped samples, eighteen compositions in total, using four-point probe measurements. We found that the most conductive sample wasK<sub>0.05</sub>Sr<sub>1.95</sub>GaO<sub>3</sub>CuSe, with a measured conductivity of 0.46 Scm<sup>−1</sup>, collected from a sintered pellet. We have also been able to identify a relationship between the conductivity and the geometry of the copper chalcogenide layer within the Sr<sub>2</sub><em>M</em>O<sub>3</sub>Cu<em>Ch</em> series of compounds. As this geometry can be controlled through the material composition, the identification of this structure-property relationship highlights a route to selection and identification of materials with even higher conductivities.</p> <p> </p> <p>This repository contains the computational research data generated for *Transport properties of doped wide band gap layered oxychalcogenide semiconductors Sr2GaO3CuCh, Sr2ScO3CuCh and Sr2InO3CuCh (Ch = S or Se).</p> <p> </p> <p>## Folder Architecture</p> <p>The folders contain the structures relaxed with hybrid functionals (HSE06), the band structure and the uniform DOS and AMSET calculations for each system.</p> <p> </p> <p> </p>
Functionalized graphene via a one pot reaction enabling exact pore sizes, modifiable pore functionalization and precision doping - JACS
<p>The dataset uploaded herein is associated with the paper published under the title "<em>Functionalized graphene via a one pot reaction enabling exact pore sizes, modifiable pore functionalization and precision doping</em>" with the American Chemical Society - Jouranl of the American Chemical Society. This dataset includes the .vasp files for all modeled structures, the INCAR for geometry optimizations, the KPOINTS for the generated band structure diagrams, the input script for the Zeo++ calculations, and the integrated Python notebook (.ipynb) that was used to read, analyze and plot the semiconducting data (.xlsx). This data has been made available to the scientific community in the interest of open-source and accessible data. The authors request that you please cite the associated paper and Zenodo dataset if used.</p> <h3>Abstract</h3> <p>Functionalizing graphene with exact pore size, specific functional groups, and precision doping poses many significant challenges. Current methods lack precision and produce random pore sizes, site of attachments and amounts of dopant leading to compromised structural integrity and affecting graphene’s applications. In this work, we report a strategy for the synthesis of functionalized graphitic materials with modifiable nanometer sized pores via a Pictet-Spengler polymerization reaction. This one-pot, four step synthesis uses concepts based on Covalent Organic Frameworks (COFs) synthesis to produce crystalline two-dimensional materials that were confirmed by pXRD, TEM measurements and DFT studies. These new materials are structurally analogous to doped graphene and graphene oxide (GO) but unlike GO maintain their semi-conductive properties when fully functionalized.</p>
Lanthanide doped nanoheaters with reliable and absolute temperature feedback
<p>Dataset of https://zenodo.org/record/6312249#.Yi8qn3rMJPZ</p>
DFT investigation on the application of pure and doped X12N12 (X = B and Al) fullerene-like nano-cages towards the adsorption of temozolomide
<p>The sensitivity of pure and doped X<sub>12</sub> N<sup><sub>12</sub></sup> (X = B and Al) fullerene-like nano-cages (FLNs) toward the anticancer drug temozolomide (TMZ) is probed herein at DFT/M06-2X-D3/6-311G(d,p) theoretical level in both gas phase and water. A noticeable affinity of the FLNs toward TMZ was observed along with the negative gas-phase adsorption energies -1.37 and -2.09 eV for the most stable configurations of pure B12N12 and Al12N12 pristines, respectively. Considerable charge transfer from TMZ to the FLNs was also revealed via NBO analysis and the Hirshfeld atomic charges, making the dipole moment vector of the molecular complexes to be oriented from the nano-cages to the TMZ moiety. Furthermore, a percentage decrease in the HOMO-LUMO energy gap (ΔEg) of 38.09 and 17.72 % was obtained for the B12N12 and Al12N12 nano-cages, respectively. The percentage change in ΔEg was found to be reduced upon doping and solvation of the FLNs. Finally, a recovery time in vacuum ultraviolet light of 1.06 s is found for the complex with pure B12N12, which in addition to the above-mentioned parameters make this boron nitride cage the best sensor for TMZ, among the FLNs considered in the present work.</p>
NFFA-Europe|Pilot proposal "Resolving Local Coordination of Doped-Carbon Supported Soft-Landed Metal Nanoparticles For CO2 Electroreduction" (PID: 159). XPS data.
<p>XPS data of copper oxide nanoparticles synthesized withtin the NFFA-Europe|Pilot proposal "Resolving Local Coordination of Doped-Carbon Supported Soft-Landed Metal Nanoparticles For CO2 Electroreduction” (PID: 159).</p>
DATASET_Effect Of Electronic Doping And Traps On Carrier Dynamics In Tin Halide Perovskites_BOLLA_v1
<p>This document contains the data supporting the peer-reviewed publication : Effect of electronic doping and traps on carrier dynamics in tin halide perovskites by Treglia et al. (<em>Materials Horizons</em>, 2022, <strong>9</strong>, 1763 - 1773) .</p> <p> </p>
Computational Prediction and Experimental Realisation of Earth Abundant Transparent Conducting Oxide Ga-doped ZnSb2O6 - computational datasets
<p>Additional computational data for our publication on Ga-doped ZnSb2O6. This repository contains two files related to the defect calculations ("new-defect-corrections.json" and "aide-plotter"), which contain data concerning the charge correction schemes and total energies of all defect species, and the charge transition levels (which can be used to repeat the SCFL analysis), respectively. The other two files are the AMSET output files, which can be used to plot all the calculated charge transport data used in this study. Documentation for plotting using these files is provided at https://github.com/hackingmaterials/amset.</p> <p>Contact:</p> <p>joe.willis.15@ucl.ac.uk; d.scanlon@ucl.ac.uk</p>
Data for "Depressed-cladding thulium-doped fiber for applications below 1800 nm"
<p>Dataset includes simulation results as well as confirming experimental data for depressed-cladding thulium-doped fiber presented in the graphs.</p>
Data for "Nanoparticle doping and molten-core methods towards highly thulium-doped silica fibers for 0.79 μm-pumped 2 μm fiber lasers – a fluorescence lifetime study"
<p>Includes data for basic characterization of the fibers (concentration profiles from EMPA, refractive index profiles of the preforms and fibers, attenuation of the fibers), as well as the measured fluorescence decay curves.</p>
One-pot synthesis of iron-doped ceria catalysts for tandem carbon dioxide hydrogenation
<p>Raw data set for the manuscript "One-pot synthesis of iron-doped ceria catalysts for tandem carbon dioxide hydrogenation"</p> <p>Journal: Catal. Sci. technol.</p> <p>Authors: Albert Gili, Maged F. Bekheet, Franziska Thimm, Benjamin Bischoff, Michael Geske, Martin Konrad, Sebastian Praetz, Christopher Schlesiger, Sören Selve, Aleksander Gurlo, Frank Rosowski, Reinhard Schomäcker</p> <p>Abstract: We report on the one-pot synthesis of inexpensive and abundant CeO<sub>2</sub> and 1.5, 4.5, and 9 mol% Fe-doped ceria (Ce<sub>1-x</sub>Fe<sub>x</sub>O<sub>2-δ</sub>) systems and their catalytic activity for tandem CO<sub>2</sub> hydrogenation. XAFS and XRD demonstrate that oxygen vacancies are generated via two mechanisms: firstly, by the substitution of Ce<sup>4+</sup> by Fe<sup>3+ </sup>in the lattice and the subsequent loss of oxygen anions. Secondly, by the partial reduction of Ce<sup>+4</sup> to Ce<sup>+3</sup>, which is enhanced by the presence of Fe. All the samples tested show high activity for CO<sub>2</sub> hydrogenation and the production of CO, CH<sub>4</sub>, and light (C<sub>2</sub>-C<sub>4</sub>) alkanes and alkenes, with the 9 mol% Fe-doped CeO<sub>2</sub> showing the best performance in terms of CO<sub>2</sub> reaction rate and product selectivity. During reaction, Fe exsolves/seggregates from the ceria, resulting in particles decorating the surface of the catalyst and increasing the reaction rates of CO<sub>2</sub>. This system is composed of two functionalities, the oxygen vacancy and the Fe, whose close vicinity results in a high selectivity toward CO and CH<sub>4</sub> detrimental to the more valuable hydrocarbons. A rather complex interplay between the two functionalities, their interface, and the particle size of the catalysts exists for this tandem reaction network on this catalytic system and deserves further studies.</p>
Data from: Carrier density crossover and quasiparticle mass enhancement in a doped 5d Mott insulator
<p>High-temperature superconductivity in cuprates emerges upon doping the parent Mott insulator. Key features of the low-doped cuprate superconductors include an effective carrier density that tracks the number of doped holes, the emergence of an anisotropic pseudogap that is characterized by disconnected Fermi arcs, and the closure of the gap at a critical doping level. In Sr<sub>2</sub>IrO<sub>4</sub>, a spin–orbit-coupled Mott insulator often regarded as a 5<em>d </em>analog of the cuprates, surface probes have also revealed the emergence of an anisotropic pseudogap and Fermi arcs under electron doping. However, neither the corresponding critical doping nor the bulk signatures of pseudogap closure have yet been observed. Here we demonstrate that electron-doped Sr<sub>2</sub>IrO<sub>4</sub> exhibits a critical doping level with a marked crossover in the effective carrier density at low temperatures. This is accompanied by a five-orders-of-magnitude increase in conductivity and a sixfold enhancement in the electronic-specific heat. These collective findings resemble the bulk pseudogap phenomenology in cuprates. However, given that electron-doped Sr<sub>2</sub>IrO<sub>4</sub> is non-superconducting, it suggests that the pseudogap may not be a state of precursor pairing. Therefore, our results narrow the search for the key ingredient underpinning the formation of the superconducting condensate in doped Mott insulators.</p>
Strange metallicity in the doped Hubbard model
<p>Data and code for main and supplementary figures of the paper "Strange metallicity in the doped Hubbard model".</p> <p>preprint: <a href="https://arxiv.org/abs/1806.08346">https://arxiv.org/abs/1806.08346</a></p>
Data for "Luther-Emery liquid and dominant singlet superconductivity in the hole-doped Haldane spin-1 chain"
<p>This archive contains the data presented in the paper "Luther-Emery liquid and dominant singlet superconductivity in the hole-doped Haldane spin-1 chain", Phys. Rev. B <strong>110</strong>, 064515 (2024), <a href="https://doi.org/10.1103/PhysRevB.110.064515">https://doi.org/10.1103/PhysRevB.110.064515</a>, with preprint arXiv:2311.13440, <a href="https://doi.org/10.48550/arXiv.2311.13440">https://doi.org/10.48550/arXiv.2311.13440</a></p>
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