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At least 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Optimizing Alabama’s CO 2 Storage in Shelby County (Project OASIS) Milestone 6.0: Evaluation of Class VI Readiness

Introduction. Project OASIS is approximately 30 miles southeast of Birmingham, Alabama, and approximately 5 miles north-northwest of Alabama Power Company's Plant Gaston. Geologically, the Project area is in the Alabama fold and thrust belt province. This work builds on the initiatives of the Southeast Regional Carbon Utilization and Storage Acceleration Partnership (SECARB-USA, DE-FE0031830) that identified nearly 500 million metric tonnes of CO 2 emitted on an annual basis that is not collocated with prospective storage geology (the Coastal Plain of the Southeastern US in this context). This observation suggests costly investments in connective infrastructure (e.g., pipelines) or exploratory well drilling campaigns to identify CO 2 storage opportunities in under explored areas. While not traditionally thought of for saline storage, these studies suggest that storage prospects in the Valley and Ridge Province occur in relatively flat lying structural panels between thrust faults. For the Project OASIS region, available geologic studies related to hydrocarbon exploration suggest that Cambro-Ordovician carbonates and Cambrian clastic units offer multiple potential storage intervals, and that regional confining systems are present, such as the tectonically thickened Floyd-Parkwood Shale. The Project OASIS surface property is owned by a timber and land stewardship company, The Westervelt Company, Inc., who worked with the Project Team to select and prepare adequate sites for geologic assessment. The purpose of drilling the Westover Stratigraphic Test Well #2 was to collect geologic data to model the feasibility of commercial scale CO 2 injection and storage in an under explored region. This initiative benefits the regions emitters as the data generated from this study can inform their own internal decision making. The field program included geological and geophysical evaluations, reservoir engineering analyses, and risk assessments. This report evaluates existing data, as well as a variety of modeling scenarios to evaluate project readiness. Importantly, the impact of this study is not limited to Alabama as there are numerous large emitters throughout Appalachia, in similar geologic settings, contemplating their decarbonization options.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2024

Optimizing Alabama’s CO 2 Storage in Shelby County (Project OASIS), Task 5.0 Deliverable: Infrastructure Assessment Report

The “Optimizing Alabama’s CO 2 Storage in Shelby County: Project OASIS” CarbonSAFE Phase II Project seeks to build on regional data sets that demonstrate that the subsurface within Shelby County, Alabama has the potential to store commercial volumes of CO 2 safely, permanently, and economically. This work builds on the initiatives of the Southeast Regional Carbon Utilization and Storage Acceleration Partnership (SECARB-USA, DE-FE0031830) that identified nearly 500 million metric tonnes of CO 2 emitted on an annual basis that is not collocated with prospective storage geology (the Coastal Plain of the Southeastern U.S. in this context). This observation suggests costly investments in connective infrastructure (e.g., pipelines) or exploratory well drilling campaigns to identify CO 2 storage opportunities in under explored areas. While not traditionally thought of for saline storage, these studies suggest that storage prospects in the Valley and Ridge Province occur in relatively flat lying structural panels between thrust faults. For the Project OASIS region, available geologic studies related to hydrocarbon exploration suggest that Cambro-Ordovician carbonates and Cambrian clastic units offer multiple potential storage intervals, and that regional confining systems are present, such as the tectonically thickened Floyd-Parkwood Shale. The Project OASIS surface property is owned by a timber and land stewardship company, The Westervelt Company, Inc., who worked with the Project Team to select and prepare adequate sites for geologic assessment.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2023

Majorana corner states on the dice lattice

Lattice geometry continues providing exotic topological phases in condensed matter physics. Exciting recent examples are the higher-order topological phases, manifesting via localized lower-dimensional boundary states. Moreover, flat electronic bands with a non-trivial topology arise in various lattices and can hold a finite superfluid density, bounded by the Chern number C . Here we consider attractive interaction in the dice lattice that hosts flat bands with C = ± 2 and show that the induced superconducting state exhibits a second-order topological phase with mixed singlet-triplet pairing. The second-order nature of the topological superconducting phase is revealed by the zero-energy Majorana bound states at the lattice corners. Hence, the topology of the normal state dictates the nature of the Majorana localization. These findings suggest that flat bands with a higher Chern number provide feasible platforms for inducing higher-order topological superconductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Effect of activation temperature on quantum efficiency and lifetime of NEA truncated nanocone array GaAs photocathode

This study investigates the quantum efficiency (QE) and operational lifetime of a negative electron affinity GaAs truncated nanocone array (TNCA) photocathode benchmarked against a conventional flat GaAs photocathode under varying activation temperatures. The TNCA structure demonstrated a QE of up to 13.6% at 590 nm with room temperature (RT) activation—approximately 1.5 times higher than its flat counterpart. This enhancement is due to Mie resonance effects within the nanostructure, as confirmed by finite-difference time-domain simulations. Moreover, the TNCA photocathode exhibits significantly extended charge lifetime, with enhancement factors of ∼6.1 and ∼19.8 under RT and 50 °C activations, respectively. These gains are primarily attributed to increased effective surface area and optimized dipole layer formation at elevated temperatures. In addition, shorter excitation wavelengths further contribute to lifetime improvements. These findings underscore the TNCA GaAs photocathode’s potential as a high QE, long lifetime electron source for many large-scale electron accelerators.

Cs-NF3 activation↗
DOE OSTI2024

Investigation on laser absorption and x-ray radiation in microstructured titanium targets heated by short-pulse relativistic laser pulses

The enhancement effect of a microstructured surface on laser absorption and characteristic K α emission has been investigated by measuring K-shell emission from titanium (Ti) targets irradiated with high-intensity ( ∼ 10 20 W cm − 2 ), subpicosecond (500 fs) laser pulses. The experimental results indicate a modest enhancement ( 1.6 × ) of K α emission from microstructured targets compared to flat foils, but with a similar intensity and profile of He α and Li-like satellites. Particle-in-cell (PIC) simulations are implemented to further understand the underlying physical processes in the laser interaction with both targets, interpreting the mechanisms responsible for the K α enhancement. The reasons for the lower-than-expected enhancement of K α emission are discussed. The rapid heating of the bulk plasma might result in the premature shutdown of K α emission before the thermalization of hot electrons or even the end of laser pulses, suggesting that the use of K α emission as a diagnostic of the hot-electron yield or relaxation could lead to a misinterpretation. Published by the American Physical Society 2024

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Advanced Terrestrial Simulator (ATS) evaluation dataset at 7 catchments across the continental United States

This dataset comprises of the input files and other files required for Advanced Terrestrial Simulator (ATS) simulations at 7 catchments across the continental United States. ATS is an integrated surface-subsurface hydrology model. We include Jupyter notebooks (within scripts folder) for individual catchments showing information (including data sources, river network, soil, geology, landuse types etc.) on preparing the machine readable input files. ATS observation output files are provided in the output folder. Figures and analyses (.xlsx sheets) are also provided. The catchments include, Taylor River Upstream (Colorado); (b) Cossatot River (Arkansas); (c) Panther Creek (Alabama); (d) Little Tennessee River (North Carolina and Georgia); (e) Mayo River (Virginia); (f) Flat Brook (New Jersey); (g) Neversink River headwaters (New York). Readme files are provided inside the directories providing more details. Files types include: .xml, .h5, .xlsx, .png, .ipynb, .py, .nc, .txt. All of the files types can be accessed by open source software, details on software requirements are following: .xml (any text editors including notepad and textedit), .h5 (in python using hdf libraries), .xlsx (WPS Office Spreadsheets, OpenOffice Calc, LibreOffice Calc, Microsoft Office etc.), .png (any image viewer), .ipynb (Jupyter notebook), .py (any text editors including notepad and textedit), .nc (using python or other open source software).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Upscaling Methane Flux From Plot Level to Eddy Covariance Tower Domains in Five Alaskan Tundra Ecosystems

Spatial heterogeneity in methane (CH 4 ) flux requires a reliable upscaling approach to reach accurate regional CH 4 budgets in the Arctic tundra. In this study, we combined the CLM-Microbe model with three footprint algorithms to scale up CH 4 flux from a plot level to eddy covariance (EC) tower domains (200 m × 200 m) in the Alaska North Slope, for three sites in Utqiaġvik (US-Beo, US-Bes, and US-Brw), one in Atqasuk (US-Atq) and one in Ivotuk (US-Ivo), for a period of 2013–2015. Three footprint algorithms were the homogenous footprint (HF) that assumes even contribution of all grid cells, the gradient footprint (GF) that assumes gradually declining contribution from center grid cells to edges, and the dynamic footprint (DF) that considers the impacts of wind and heterogeneity of land surface. Simulated annual CH 4 flux was highly consistent with the EC measurements at US-Beo and US-Bes. In contrast, flux was overestimated at US-Brw, US-Atq, and US-Ivo due to the higher simulated CH 4 flux in early growing seasons. The simulated monthly CH 4 flux was consistent with EC measurements but with different accuracies among footprint algorithms. At US-Bes in September 2013, RMSE and NNSE were 0.002 μmol m −2 s −1 and 0.782 using the DF algorithm, but 0.007 μmol m −2 s −1 and 0.758 using HF and 0.007 μmol m −2 s −1 and 0.765 using GF, respectively. DF algorithm performed better than the HF and GF algorithms in capturing the temporal variation in daily CH 4 flux each month, while the model accuracy was similar among the three algorithms due to flat landscapes. Temporal variations in CH 4 flux during 2013–2015 were predominately explained by air temperature (67–74%), followed by precipitation (22–36%). Spatial heterogeneities in vegetation fraction and elevation dominated the spatial variations in CH 4 flux for all five tower domains despite relatively weak differences in simulated CH 4 flux among three footprint algorithms. The CLM-Microbe model can simulate CH 4 flux at both plot and landscape scales at a high temporal resolution, which should be applied to other landscapes. Integrating land surface models with an appropriate algorithm provides a powerful tool for upscaling CH 4 flux in terrestrial ecosystems.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Effective entropy of quantum fields coupled with gravity

Entanglement entropy, or von Neumann entropy, quantifies the amount of uncertainty of a quantum state. For quantum fields in curved space, entanglement entropy of the quantum field theory degrees of freedom is well-defined for a fixed background geometry. In this paper, we propose a generalization of the quantum field theory entanglement entropy by including dynamical gravity. The generalized quantity named effective entropy, and its Renyi entropy generalizations, are defined by analytic continuation of a replica calculation. The replicated theory is defined as a gravitational path integral with multiple copies of the original boundary conditions, with a co-dimension-2 brane at the boundary of region we are studying. We discuss different approaches to define the region in a gauge invariant way, and show that the effective entropy satisfies the quantum extremal surface formula. When the quantum fields carry a significant amount of entanglement, the quantum extremal surface can have a topology transition, after which an entanglement island region appears. Our result generalizes the Hubeny-Rangamani-Takayanagi formula of holographic entropy (with quantum corrections) to general geometries without asymptotic AdS boundary, and provides a more solid framework for addressing problems such as the Page curve of evaporating black holes in asymptotic flat spacetime. We apply the formula to two example systems, a closed two-dimensional universe and a four-dimensional maximally extended Schwarzchild black hole. We discuss the analog of the effective entropy in random tensor network models, which provides more concrete understanding of quantum information properties in general dynamical geometries. We show that, in absence of a large boundary like in AdS space case, it is essential to introduce ancilla that couples to the original system, in order for correctly characterizing quantum states and correlation functions in the random tensor network. Using the superdensity operator formalism, we study the system with ancilla and show how quantum information in the entanglement island can be reconstructed in a state-dependent and observer-dependent map. We study the closed universe (without spatial boundary) case and discuss how it is related to open universe.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Initial Results From the Newly Upgraded LTX- β

LTX-β, the upgraded Lithium Tokamak Experiment, recently began its first campaign with a goal to study the transport properties of gradient-free electron temperature profile equilibria with increased toroidal field and neutral beam injection. The temperature-gradient-free equilibria in LTX were enabled by the lithium plasma-facing surface. To make the lithium surface conditions more consistent for LTX-β, a new, faster lithium evaporator system has been developed. The toroidal magnetic field has been nearly doubled to ≥0.3 T. Auxiliary heating and fueling with a high flux (35 A, 20 kV) neutral beam has begun. The beam provides core fueling without cold edge neutrals, to test whether flat temperature profiles can be sustained, and makes possible core ion temperature measurements via charge exchange recombination spectroscopy. Neutral beam fueling has been demonstrated with increases in line-integrated density. The coupling of the beam matches well with NUBEAM predictions for shine through. Improved performance has been observed following lithium evaporative coatings and an increase in field strength.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Optimization of Nb 3 Sn sputtering on SRF structures

Superconducting radiofrequency (SRF) cavities are the key technology to compact, high-efficiency, and cost-effective CW SRF accelerators. Further improvements in the efficiency can be realized by using novel materials such as Nb 3 Sn coated on the inner surface of SRF cavities. The Nb 3 Sn coatings enable cavity operation at 4 K, where the Nb 3 Sn coated cavities are already very efficient and have high intrinsic quality factors. Advances in Nb3Sn coatings on the inner surface of SRF cavities showed the potential for this material to significantly cut the capital and operating costs of SRF accelerators. Several approaches have been and are being investigated for coating SRF cavities with Nb 3 Sn. Magnetron sputtering is a versatile technique in that it has been shown to produce Nb 3 Sn films on flat Nb target in a single phase and a precisely controlled thickness, low defect levels, and a favorable morphology. Deposition of Nb 3 Sn films on SRF cavities have also shown promising RF superconducting properties. However, sputter coating of Nb 3 Sn on SRF cavities requires further development to be used in accelerators.

43 PARTICLE ACCELERATORS↗
DOE OSTI2022

Electron-phonon coupling in the charge density wave state of CsV 3 Sb 5

Metallic materials with kagome lattice structure are interesting because their electronic structures can host flat bands, Dirac cones, and van Hove singularities, resulting in strong electron correlations, nontrivial band topology, charge density wave (CDW), and unconventional superconductivity. Recently, kagome lattice compounds AV 3 Sb 5 (A=K, Rb, Cs) are found to have intertwined CDW order and superconductivity. The origin of the CDW has been suggested to arise from Fermi-surface instabilities of van Hove singularity (saddle point) near the M points with weak electron-phonon coupling. In this work, we use neutron scattering experiments to demonstrate that the CDW order in CsV 3 Sb 5 is associated with static lattice distortion and a sudden hardening of the $B_{3u}$ longitudinal optical phonon mode at the Brillouin zone boundary, thus establishing that the wave vector dependent electron-phonon coupling must also play an important role in the CDW order of AV 3 Sb 5 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Electron ptychography reveals a ferroelectricity dominated by anion displacements

Sodium niobate, a lead-free ferroic material, hosts delicately balanced, competing order parameters, including ferroelectric states that can be stabilized by epitaxial strain. Here we show that the resulting macroscopic ferroelectricity exhibits an unconventional microscopic structure using multislice electron ptychography. This technique overcomes multiple scattering artefacts limiting conventional electron microscopy, enabling both lateral spatial resolution beyond the diffraction limit and recovery of three-dimensional structural information. These imaging capabilities allow us to separate the ferroelectric interior of the sample from the relaxed surface structure and identify the soft phonon mode and related structural distortions with picometre precision. Unlike conventional ferroelectric perovskites, we find that the polar distortion in this material involves minimal distortions of the cation sublattices and is instead dominated by anion displacements relative to the niobium sublattice. We establish limits on film thickness for interfacial octahedral rotation engineering and directly visualize a random octahedral rotation pattern, arising from the flat dispersion of the associated phonon mode.

ferroelectrics and multiferroics↗
DOE OSTI2022

On the perturbation effect and LET dependence of beam quality correction factors in carbon ion beams

Background: In a recent study, we reported beam quality correction factors, f Q , in carbon ion beams using Monte Carlo (MC) methods for a cylindrical and a parallel-plate ionization chamber (IC). A non-negligible perturbation effect was observed; however, the magnitude of the perturbation correction due to the specific IC subcomponents was not included. Furthermore, the stopping power data presented in the International Commission on Radiation Units and Measurements (ICRU) report 73 were used, whereas the latest stopping power data have been reported in the ICRU report 90. Purpose: The aim of this study was to extend our previous work by computing f Q correction factors using the ICRU 90 stopping power data and by reporting IC-specific perturbation correction factors. Possible energy or linear energy transfer (LET) dependence of the f Q correction factor was investigated by simulating both pristine beams and spread-out Bragg peaks (SOBPs). Methods: The TOol for PArticle Simulation (TOPAS)/GEANT4 MC code was used in this study. A 30 × 30 × 50 cm 3 water phantom was simulated with a uniform 10 × 10 cm 2 parallel beam incident on the surface. A Farmer-type cylindrical IC (Exradin A12) and two parallel-plate ICs (Exradin P11 and A11) were simulated in TOPAS using the manufacturer-provided geometrical drawings. The f Q correction factor was calculated in pristine carbon ion beams in the 150–450 MeV/u energy range at 2 cm depth and in the middle of the flat region of four SOBPs. The k Q correction factor was calculated by simulating the f Qo correction factor in a 60 Co beam at 5 cm depth. The perturbation correction factors due to the presence of the individual IC subcomponents, such as the displacement effect in the air cavity, collecting electrode, chamber wall, and chamber stem, were calculated at 2 cm depth for monoenergetic beams only. Additionally, the mean dose-averaged and track-averaged LET was calculated at the depths at which the f Q was calculated. Results: The ICRU 90 f Q correction factors were reported. The p dis correction factor was found to be significant for the cylindrical IC with magnitudes up to 1.70%. The individual perturbation corrections for the parallel-plate ICs were <1.0% except for the A11 p cel correction at the lowest energy. The f Q correction for the P11 IC exhibited an energy dependence of >1.00% and displayed differences up to 0.87% between pristine beams and SOBPs. Conversely, the f Q for A11 and A12 displayed a minimal energy dependence of <0.50%. The energy dependence was found to manifest in the LET dependence for the P11 IC. A statistically significant LET dependence was found only for the P11 IC in pristine beams only with a magnitude of <1.10%. Conclusions: The perturbation and k Q correction factor should be calculated for the specific IC to be used in carbon ion beam reference dosimetry as a function of beam quality.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2020

An Efficient 1-D Thermal Stratification Model for Pool-Type Sodium-Cooled Fast Reactors

Investigating thermal stratification in the upper plenum of a sodium fast reactor (SFR) is presently a technology gap in SFR safety analysis. Understanding thermal stratification will promote safe operation of the SFR before its commercial deployment. Stratified layers of liquid sodium with a large vertical temperature gradient could be established in the upper plenum of an SFR during a down-power or a loss-of-flow transient. These stratified layers are unstable and could result in uncertainties for the core safety of an SFR. In order to predict the occurrence of the thermal stratification efficiently, we developed a one-dimensional (1-D) transport model to estimate the temperature profile of the ambient fluid in the upper plenum. This model demands much less computational effort than computational fluid dynamics (CFD) codes and provides calculations with higher fidelity than historical system-level codes. Two flow conditions were considered separately in the current study depending on if in-vessel components are presented in the upper plenum. For the condition where in-vessel components, specifically the upper internal structure, are presented, we assumed that the impinging sodium was evenly dispersed in the ambient fluid within the distance between the bottom of the in-vessel component and the jet inlet surface. For the condition where no in-vessel components are presented, we assumed that the impinging sodium was evenly dispersed in the ambient fluid within the jet length, which was determined through data-driven trainings. The newly developed 1-D model showed similar performance with the CFD model in both cases. However, due to the assumption of flat profiles of the impinging jet axial dispersion rate, nonnegligible discrepancies between the 1-D prediction and the measured data were observed.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2020

An in situ shearing x-ray measurement system for exploring structures and dynamics at the solid–liquid interface

Revealing interfacial structure and dynamics has been one of the essential thematic topics in material science and condensed matter physics. Synchrotron-based x-ray scattering techniques can deliver unique and insightful probing of interfacial structures and dynamics, in particular, in reflection geometries with higher surface and interfacial sensitivity than transmission geometries. We demonstrate the design and implementation of an in situ shearing x-ray measurement system, equipped with both inline parallel-plate and cone-and-plate shearing setups and operated at the advanced photon source at Argonne National Laboratory, to investigate the structures and dynamics of end-tethered polymers at the solid-liquid interface. With a precise lifting motor, a micrometer-scale gap can be produced by aligning two surfaces of a rotating upper shaft and a lower sample substrate. A torsional shear flow forms in the gap and applies tangential shear forces on the sample surface. The technical combination with nanoscale rheology and the utilization of in situ x-ray scattering allow us to gain fundamental insights into the complex dynamics in soft interfaces under shearing. In this work, we demonstrate the technical scope and experimental capability of the in situ shearing x-ray system through the measurements of charged polymers at both flat and curved interfaces upon shearing. Furthermore, through the in situ shearing x-ray scattering experiments integrated with theoretical simulations, we aim to develop a detailed understanding of the short-range molecular structure and mesoscale ionic aggregate morphology, as well as ion transport and dynamics in soft interfaces, thereby providing fundamental insight into a long-standing challenge in ionic polymer brushes with a significant technological impact.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Optimizing dicyandiamide pretreatment conditions for enhanced structure and electronic properties of polymeric graphitic carbon nitride

Graphitic carbon nitride, a polymeric semiconductor, possesses a distinctive electronic band structure and exceptional chemical stability, making it a highly promising material for various catalytic applications such as electrocatalysis, photocatalysis, and photo-electrocatalysis. However, its practical applications remain limited due to its low active site density and poor electrical conductivity. In this study, to overcome such limitations, we have conducted a thorough investigation to explore the impact of dicyandiamide (DCDA) precursor pretreatment prior to thermal polymerization to graphitic carbon nitride. The DCDA precursor was subjected to various pretreatment methods including grinding using mortar and pestle, recrystallization through stirring or probe sonication after dissolving in deionized water, and freeze drying, prior to thermal polymerization at 550 °C for 2 hours. The structural and morphological properties of the catalysts prepared were compared and characterized by X-ray diffraction (XRD), attenuated total reflectance–Fourier transform infrared (ATR-IR) spectroscopy, scanning electron microscopy (SEM), transmission electron microscopy (TEM), and X-ray photoelectron spectroscopy (XPS) analysis while the electronic band gap properties were determined based on density functional theory (DFT) calculations for a set of crystalline systems having C/N ratios similar to those identified experimentally. In comparison to direct thermal polymerization, pretreated samples rendered the same product yield, diverse morphologies with flat or wrinkle structures, and reduced electrochemical resistance, making them suitable for use in various catalytic processes.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Benchmarking Near-Surface Winds in the HRRR Analyses Using Multisource Observations over Complex Terrain in the Southeastern United States

Wind energy plays a crucial role in sustainable power generation, yet its full potential in the southeast United States (SEUS) remains underexplored. This study advances wind resource assessment in the SEUS using existing regional modeling and multisource observations. We find that terrain complexity, influenced by orography and forest canopy, significantly impacts the accuracy of modeled wind speed. While the High-Resolution Rapid Refresh (HRRR) model effectively simulates wind profiles over flat, nonforested terrain, larger errors are produced above forest canopies, and particularly for those stands in hilly and mountainous terrain where there are no observations aloft that could be used by HRRR’s data assimilation software. Seasonal variations, e.g., changes in the leaf area index, further complicate the relationship between terrain complexity and simulation errors. Here, our findings emphasize the critical need for comprehensive wind profile measurements, extending from below the canopy to height above the canopy and through the lower planetary boundary layer, to fully quantify model performance over and near forests, and for improving wind resource assessment, planning, and management. This study provides valuable insights not only for further model development but also for future field campaign deployment with the goal of further improving our understanding of wind resources in the region.

Complex terrain↗
DOE OSTI2023

Strain Anisotropy Driven Spontaneous Formation of Nanoscrolls from 2D Janus Layers

2D Janus transition metal dichalcogenides (TMDs) have attracted attention due to their emergent properties arising from broken mirror symmetry and self‐driven polarization fields. While it has been proposed that their vdW superlattices hold the key to achieving superior properties in piezoelectricity and photovoltaic, available synthesis has ultimately limited their realization. Here, in this study, the first packed vdW nanoscrolls made from Janus TMDs through a simple one‐drop solution technique are reported. The results, including ab initio simulations, show that the Bohr radius difference between the top sulfur and the bottom selenium atoms within Janus ${M^S_{Se}}$ (M = Mo, W) results in a permanent compressive surface strain that acts as a nanoscroll formation catalyst after small liquid interaction. Unlike classical 2D layers, the surface strain in Janus TMDs can be engineered from compressive to tensile by placing larger Bohr radius atoms on top (${M_S^{Se}}$) to yield inverted C scrolls. Detailed microscopy studies offer the first insights into their morphology and readily formed Moiré lattices. In contrast, spectroscopy and FETs studies establish their excitonic and device properties and highlight significant differences compared to 2D flat Janus TMDs. These results introduce the first polar Janus TMD nanoscrolls and introduce inherent strain‐driven scrolling dynamics as a catalyst to create superlattices.

36 MATERIALS SCIENCE↗