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14 results for “hexagonal boron nitride”
Growth of hexagonal boron nitride from molten nickel solutions: a reactive molecular dynamics study
<p>Authors: Amin Ahmadisharaf and Jeffrey Comer</p> <p><br>Publication: Amin Ahmadisharaf, Bin Liu, James H. Edgar, and Jeffrey Comer (2025) Growth of Hexagonal Boron Nitride from Molten Nickel Solutions: A Reactive Molecular Dynamics Study. ACS Applied Materials & Interfaces. <a href="https://doi.org/10.1021/acsami.4c16991">doi.org/10.1021/acsami.4c16991</a></p> <p>Funding: Department of Energy Office of Science, grant DE-SC0021264, <a>https://pamspublic.science.energy.gov/WebPAMSExternal/Interface/Common/ViewPublicAbstract.aspx?rv=5e6ffff5-0daa-47e8-a3d0-20f594b7bfb8&rtc=24&PRoleId=10</a></p> <p>**************************************</p> <p>This data set for the manuscript entitled "Growth of Hexagonal Boron Nitride from Molten Nickel Solutions: A Reactive Molecular Dynamics Study" includes all files needed to run and analyze the simulations described in the this manuscript in the molecular dynamics software LAMMPS, as well as the output of the simulations. The files are organized into directories corresponding to the figures of the main text. They include force field parameter files (in ReaxFF format), LAMMPS configuration files (*.in), ReaxFF control files (*.control), LAMMPS log files (*.log), and LAMMPS output including restart files (in binary LAMMPS format) and trajectories in dcd format (downsampled to 12.5 or 25 ps per frame) and also PDB and PSF files are useful for visualization with VMD. Analysis is performed by python and shell scripts (Bash-compatible) that call VMD Tcl scripts or python scripts. These scripts and their output are also included.</p> <p>The species analysis is performed by the VMD Tcl script "Figure3/analysis/count_hBN_species_NNB_BN.tcl" using the parameters given in "Figure3/analysis/doCount.sh".</p> <p>The directory contents are as follows.</p> <p>--------------------------------------------------------------<br>Figure-1: Parallel tempering simulations of the boron-nickel system and calculation of the boron concentration along the z-dimension of the nickel slab.</p> <p>The analysis of the boron concentration profile is performed by the VMD Tcl scripts calcRatioZRef.tcl and calcConcZRef.tcl using the parameters given in "Figure1/analysis/step3_conc_profile.sh". Also, the reorganization of the parallel tempering trajectories into frames at a single temperature is performed by the VMD Tcl script extractReplicaFrames.tcl based on "Figure1/analysis/step1_sort_frames.sh".</p> <p><br>--------------------------------------------------------------<br>Figure-2: Simulation of hBN sheet growth at 1750 K and calculation of largest cluster.</p> <p><br>--------------------------------------------------------------<br>Figure-3: Simulations of different boron-to-nickel ratios at varying nitrogen pressures at 1750 K and the calculation of the largest hBN cluster formed under different scenarios. The suffixes "liu", "long_liu", and "low_liu" correspond to pressures of 100.0, 50.0, and 25.0 atm respectively.</p> <p>The analysis of hBN clusters is performed by the VMD Tcl script "Figure3/analysis/" using the parameters given in "Figure3/analysis/doCount.sh". The related simulations files and outputs for panel A in this figure are located in Figure 5 directory.</p> <p><br>--------------------------------------------------------------<br>Figure-4: Recognition and counting the different boron-nitrogen motifs in the simulation was performed in Figure 2.</p> <p>The related simulations files and outputs for panel B and C in this figure are located in Figure 5 directory.</p> <p><br>--------------------------------------------------------------<br>Figure-5: Simulation of the temperature effect on hBN growth, and recognition and counting of the different boron-nitrogen motifs at 1750, 1800, 1900, 2000, 2200, and 2700 K.. </p> <p><br>--------------------------------------------------------------<br>Figure-6: Recognition of existing motifs for nitrogen atoms in the growth path of hBN and calculation of the probabilities of transitions between different motifs across all nitrogen atoms.</p> <p>The related simulations files and outputs for all panels in this figure are located in Figure 5 directory.</p> <p><br>--------------------------------------------------------------<br>Figure-7: Comparing the ReaxFF and ab initio simulations of small B-N motifs(B--N--B and B--N) in a nickel slab and calculation of bond lengths and angle values.</p> <p><br>--------------------------------------------------------------<br>Figure-8: Diffusion simulations of four different systems at 1800 K: nickel with a single B atom, nickel with a single N atom, nickel with a free B-N-B molecule, and nickel with a small hBN sheet and Mean Squared Displacement (MSD) values were calculated and compared to assess the surface mobility of the different particles.</p> <p> </p>
Minimum dataset for "Liquid-activated quantum emission from pristine hexagonal boron nitride for nanofluidic sensing"
<p>Frames and (linked) localization table used to produce Fig. 2 of the manuscript https://www.nature.com/articles/s41563-023-01658-2.</p> <p>Details are given in 'README.txt'.</p> <p>The rest of the data is provided with the paper at the publisher website.</p>
Non-destructive thickness mapping of wafer-scale hexagonal boron nitride down to a monolayer
<p>Raw data associated with the publication "Non-Destructive Thickness Mapping of Wafer-Scale Hexagonal Boron Nitride<br> Down to a Monolayer" published in ACS Applied Materials & Interfaces under the DOI: 10.1021/acsami.8b08609</p>
Supporting data for "Benchmarking the integration of hexagonal boron nitride crystals and thin films into graphene-based van der Waals heterostructures"
<p>Dataset for the publication "Benchmarking the integration of hexagonal boron nitride crystals and thin films into graphene-based van der Waals heterostructures"</p>
Cathodoluminescence monitoring of quantum emitter activation in hexagonal boron nitride
<p>Data from the article of S. Roux, C. Fournier, K. Watanabe, T. Taniguchi, J.-P. Hermier, J. Barjon, A. Delteil,<br> "Cathodoluminescence monitoring of quantum emitter activation in hexagonal boron nitride", <a href="https://doi.org/10.1063/5.0126357">Appl. Phys. Lett. <strong>121</strong>, 184002 (2022)</a></p> <p>[<a href="https://arxiv.org/abs/2210.05028">arXiv</a>:2210.05028]</p>
Implementing electronic signatures of graphene and hexagonal boron nitride in twisted bilayer molybdenum disulfide
<p><strong>Abstract</strong></p> <p>Angeli and MacDonald reported a superlattice-imposed Dirac band in twisted bilayer molybdenum disulphide (tBL MoS2) for small twist angles towards the R_h^M (parallel) stacking. Using a hierarchical set of theoretical methods, we show that the superlattices differ for twist angles with respect to metastable R_h^M (0°) and lowest-energy H_h^h (60°) configurations. When approaching R_h^M stacking, identical domains with opposite spatial orientation emerge. They form a honeycomb superlattice, yielding Dirac bands and a lateral spin texture distribution with opposite-spin-occupied K and K’ valleys. Small twist angles towards the H_h^h configuration (60°) generate H_h^h and H_h^X stacking domains of different relative energies and, hence, different spatial extensions. This imposes a symmetry break in the moiré cell, which opens a gap between the two top-valence bands, which become flat already for relatively small moiré cells. The superlattices impose electronic superstructures resembling graphene and hexagonal boron nitride into trivial semiconductor MoS<sub>2</sub>.</p> <p>The data set published in this repository was used to create the preprint published at <strong>https://doi.org/10.26434/chemrxiv-2023-rx2fz</strong>.</p> <p><strong>Content of repository</strong></p> <ul> <li>"ReaxFF_structure_optimization.zip": contains the inputs and outputs for all structure optimizations for ML, BL, and tBL systems using the Reax force field, performed using LAMMPS.</li> <li>" bilayer_verification_ReaxFF_with_DFT.zip": contains the inputs and outputs for verifying the results of the Reax force field by running DFT geometry optimization and total energy calculations in FHI-aims for the high-symmetry bilayer stackings.</li> <li>"QATK_band_structures_and_eff_mass.zip": contains the inputs and outputs of all calculations done via QuantumATK (QATK), including calculations for ML, BL, and tBL systems on DFT and DFTB level of theory.</li> <li>"TB_fit.zip": contains the Python scripts and input data (DFTB band structure) used to fit the TB Hamiltonians as described in the Methods section and shown in the Supplementary Material.</li> <li>"effective_masses_from_bands.zip": contains the extraction of the effective hole masses from the bands calculated at the DFTB level of theory in QATK.</li> </ul>
Tungsten Trioxide adsorbed on hexagonal boron nitride in acidic electrolyte
<p>Dynamic behaviour of ((WO)<sub>3</sub>)<sub>3 </sub>clusters on hexagonal boron nitride (h-BN) after almost complete fill-up of pores. Electrochemical Scanning Tunneling microscopy images taken with tungsten tips in 0.1M H<sub>2</sub>SO<sub>4. </sub></p>
Tungsten Trioxide Adsorption on hexagonal boron nitride in acidic electrolyte
<p>Progressive adsorption of ((WO)<sub>3</sub>)<sub>3</sub> clusters in initially vacant pores of hexagonal boron nitride 2D-crystal. Electrochemical Scanning Tunneling microscopy images taken with tungsten tips in 0.1M H<sub>2</sub>SO<sub>4. </sub>Seen in time-lapse images. Recording of these images commences as soon as tunnelling is established, strong effects of noise are still present. Time stamp in seconds.</p>
Tailoring the Emission Wavelength of Color Centers in Hexagonal Boron Nitride for Quantum Applications
<p>Dataset for all studied defects (sorted by type and by wavelength) in terms of electronic transition type, transition energy, wavelength, and lattice deformation.</p>
Memristive circuits based on multilayer hexagonal boron nitride for millimetre wave radiofrequency applications - Source data
<p>Source data for the paper "Memristive circuits based on multilayer hexagonal boron nitride for radiofrequency and millimetre wave applications"</p> <p>Find online at:</p> <p>https://doi.org/10.1038/s41928-024-01192-2</p>
Dataset from J. Am. Chem. Soc. paper: Off-Stoichiometric Restructuring and Sliding Dynamics of Hexagonal Boron Nitride Edges in Conditions of Oxidative Dehydrogenation of Propane
<p>Dataset of the article "Off-Stoichiometric Restructuring and Sliding Dynamics of Hexagonal Boron Nitride Edges in Conditions of Oxidative Dehydrogenation of Propane" accepted in J. Am. Chem. Soc.</p> <p>- armchair.db: The ASE database of all unique surface states from the grand canonical genetic algorithm (GCGA) searches of the restructured armchair edge of h-BN.</p> <p>- zigzag.db: The ASE database of all unique surface states from the GCGA searches of the restructured zigzag edge of h-BN.</p> <p>Other key info such as DFT-calculated energies and magnetic moments are included in the metadata of each entry in the ASE databases.</p> <p>GCGA searches are performed using the workflow in the GOCIA package (https://github.com/zishengz/gocia)</p>
Magnetic imaging with spin defects in hexagonal boron nitride
<p>Data relative to the publication arXiv:2207.10477</p>
Atomic resolution high-angle annular dark field scanning transmission electron microscopy imaging of WSe2 encapsulated within hexagonal boron nitride
Open the record for dataset details and reuse information.
Supplementary Data: Heat transport in pristine and polycrystalline single-layer hexagonal boron nitride
<p>This is part of the supplementary material for the manuscript ``Heat transport in pristine and polycrystalline single-layer hexagonal boron nitride'' by Haikuan Dong, Petri Hirvonen, Zheyong Fan, and Tapio Ala-Nissila. Phys. Chem. Chem. Phys. <a href="http://dx.doi.org/10.1039/C8CP05159C">http://dx.doi.org/10.1039/C8CP05159C</a> [https://arxiv.org/abs/1806.07936]</p> <p>There are 6*8=48 files, each corresponding to a flat polycrystalline h-BN sample before molecular dynamics relaxation.</p> <p>In each file, the first row gives the lengths Lx and Ly (Lx=Ly) in the x and y directions, which will be used to set up the box in molecular dynamics simulations.</p> <p>Starting from the second row, the first column gives the atom types (0 for B and 1 for N), the second column gives the x coordinates and the third column gives the y coordinates.</p> <p>The number of atoms equals the number of rows in the file minus 1.</p> <p>The files are named as poly-a-b.xy, where "a" roughly corresponds to the linear size Lx and "b" labels the 8 samples for each size.</p> <p>The grain size d and the linear size Lx are related by d=Lx/4, so the 6 grain sizes are 10, 12.5, 17.5, 25, 37.5, and 50 nm.</p> <p> </p>
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