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10 results for “molybdenum disulfide”
Twisted epitaxy of gold nanodiscs grown between twisted substrate layers of molybdenum disulfide
<p>We expand the concept of epitaxy to a regime of "twisted epitaxy" with the epilayer crystal orientation between two substrates influenced by their relative orientation. We annealed nanometer-thick gold (Au) nanoparticles between two substrates of exfoliated hexagonal molybdenum disulfide (MoS<sub>2</sub>) with varying orientation of their basal planes with a mutual twist angle from 0° to 60°. Transmission electron microscopy studies show that the Au alignment is midway between that of the top and bottom MoS<sub>2</sub> when the twist angle of the bilayer is small (< ~7°). For larger twist angles, Au has only a small misorientation with the bottom MoS<sub>2</sub> that varies approximately sinusoidally with the twist angle of the bilayer MoS<sub>2</sub>. Four-dimensional scanning transmission electron microscopy analysis further reveals a periodic strain variation (< |±0.5%|) in the Au nanodiscs associated with the twisted epitaxy, consistent with the Moiré registry of the two MoS<sub>2</sub> twisted layers.</p>
Ultrafast data of "Near-Infrared Plasmon-Induced Hot Electron Extraction Evidence in an Indium Tin Oxide Nanoparticle/Monolayer Molybdenum Disulfide Heterostructure"
<p>Ultrafast differential transmission data:</p> <p>- Ito.txt : differential transmission map of indium tin oxide nanoparticles pumped at 1750 nm</p> <p>- Ito_Mos2.txt : differential transmission map of indium tin oxide nanoparticle / monolayer MoS2 heterojunction pumped at 1750 nm</p> <p>- MoS2_ir.txt : differential transmission map of monolayer MoS2 heterojunction pumped at 1750 nm</p> <p>- MoS2_vis.txt : differential transmission map of monolayer MoS2 heterojunction pumped at 500 nm</p> <p> </p> <p>In the matrix the first line is the vector of the delays in femtosecond, while the first raw is the vector of the wavelengths in nanometers.</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>
Relaxation effects in twisted bilayer molybdenum disulfide: structure, stability, and electronic properties
<p><strong>Abstract</strong></p> <p>Manipulating the interlayer twist angle is a powerful tool to tailor the properties of layered two-dimensional crystals. The twist angle has a determinant impact on these systems' atomistic structure and electronic properties. This includes the corrugation of individual layers, formation of stacking domains and other structural elements, and electronic structure changes due to the atomic reconstruction and superlattice effects. However, how these properties change with the twist angle, <em>θ</em>, is not yet well understood. Here, we monitor the change of twisted bilayer (tBL) MoS<sub>2</sub> characteristics as a function of <em>θ</em>. We identify distinct structural regimes, each with particular structural and electronic properties. We employ a hierarchical approach ranging from a reactive force field through the density-functional-based tight-binding approach and density-functional theory. To obtain a comprehensive overview, we analyzed a large number of tBLs with twist angles in the range of <span class="math-tex">\(\theta=0.2^\circ\dots59.6^\circ\)</span>. Some systems include up to half a million atoms, making structure optimization and electronic property calculation challenging. For <span class="math-tex">\(13^\circ \lessapprox \theta \lessapprox 47^\circ\)</span>, the structure is well-described by a moiré regime composed of two rigidly twisted monolayers. At small twist angles (<span class="math-tex">\(\theta\leq3^\circ\)</span> and <span class="math-tex">\(57^\circ\leq\theta\)</span>), a domain-soliton regime evolves, where the structure contains large triangular stacking domains, separated by a network of strain solitons and short-ranged high-energy nodes. The corrugation of the layers and the emerging superlattice of solitons and stacking domains affects the electronic structure. Emerging predominant characteristic features are Dirac cones at <em>K</em> and kagome bands. These features flatten for <em>θ</em> approaching 0<sup>∘</sup> and 60<sup>∘</sup>. Our results show at which range of <em>θ</em> the characteristic features of the reconstruction, namely extended stacking domains, the soliton network, and superlattice, emerge and give rise to exciting electronics. We expect our findings also to be relevant for other tBL systems.</p> <p>DOI: 10.1088/2053-1583/aceb75</p> <p><strong>Overview</strong></p> <p>This repository contains calculation files, optimized structures, and visualization movies for studies of twisted-bilayer MoS<sub>2</sub>, focussing on structural properties and electronic structure. Each directory has its own README.md file with additional information, separated by what data is included and the method used.</p> <p><strong>Geometry optimization</strong></p> <ul> <li>Directory `calc_structure_optimization_ReaxFF`: calculation files of the structure optimization of all studied structures, done with ReaxFF.</li> <li>Directory `calc_structure_optimization_DFT`: validation calculation files of the ReaxFF-optimized structures using DFT optimization.</li> </ul> <p><strong>Electronic structure calculations</strong></p> <ul> <li>Directory `calc_electronic_properties_DFT`: calculation files of electronic structure calculations on the DFT level.</li> <li>Directory `calc_electronic_properties_DFTB`: calculation files of electronic structure calculations on the DFTB level</li> </ul> <p><strong>Results</strong></p> <ul> <li>Directory `structures_rigidly_twisted`: structure files in cif format of the rigidly twisted (flat) systems, labeled by their twist angle.</li> <li>Directory `structures_fully_optimized`: structure files in cif format of the fully ReaxFF-optimized systems, labeled by their twist angle.</li> <li>Directory `movies`: visualization of the change of the interlayer distance landscape and the strain fields with the twist angle.</li> <li>Additionally, the script `plot_interlayer_distance.py` is included, which was used to create the individual frames of the movie showing the interlayer distance.</li> </ul>
Twisted epitaxy of gold nanodiscs grown between twisted substrate layers of molybdenum disulfide
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Fabrication and Characterization of Molybdenum Disulfide Nanopores
<p>Dataset for the protocol:</p> <p><strong>Fabrication and Characterization of Molybdenum Disulfide Nanopores</strong></p>
Data set for "A large-scale integrated vector–matrix multiplication processor based on monolayer molybdenum disulfide memories"
<p>Data accompanying the paper "A large-scale integrated vector–matrix multiplication processor based on monolayer molybdenum disulfide memories" </p>
Relaxation effects in twisted bilayer molybdenum disulfide
<p>Manipulating the interlayer twist angle is a powerful tool to tailor the properties of layered two-dimensional crystals. The twist angle has a determinant impact on these systems' atomistic structure and electronic properties. This includes the corrugation of individual layers, formation of stacking domains and other structural elements, and electronic structure changes due to the atomic reconstruction and superlattice effects. In a previous work (DOI:10.1088/2053-1583/aceb75), we studied the change of twisted bilayer (tBL) MoS<sub>2</sub> characteristics as a function of the twist angle, <em>θ</em>. We identified distinct structural regimes, each with particular structural and electronic properties. For 13°⪅<em>θ</em>⪅47°, the structure is well-described by a moiré regime composed of two rigidly twisted monolayers. At small twist angles (<em>θ</em>≤3° and 57°≤<em>θ</em>), a domain-soliton regime evolves, where the structure contains large triangular stacking domains, separated by a network of strain solitons and short-ranged high-energy nodes. </p> <p>The video files given in this repository show on their left side a top-view of the atomistic structure and on their right side the interlayer separation landscape of the respective area. The computational details are given in the related publication, the structure files are taken from the linked ZENODO repository. Video files are given for twist angles</p> <ul> <li>0° to 30°,</li> <li>0° to 60°,</li> <li>30° to 0°,</li> <li>30° to 60°, and</li> <li>60° to 30°.</li> </ul> <p>The video files are stored in two different bit rates, 4 Mbit/s, and 20 Mbit/s, as marked in the file names.</p>
Fractional quantum Hall phases in high mobility n-type molybdenum disulfide transistors
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Atomic Vacancies of Molybdenum Disulfide Nanoparticles Stimulate Mitochondrial Biogenesis
GEO Series GSE235996. Homo sapiens. 6 samples. Type: Expression profiling by high throughput sequencing.
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