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At least 739 records · Page 41
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Tuning the critical Li intercalation concentrations for MoX 2 (X = S, Se, or Te) bilayer phase transitions

Transition metal dichalcogenides (TMDs), such as MoS 2 , are known to undergo a structural phase transformation as well as a change in the electronic conductivity upon Li intercalation. These properties make them candidates for charge-tunable ion-insertion materials that could be used in electro-chemical devices. In this work we study the phase stability and electronic structure of H and T’ Li-intercalated MoX 2 bilayers with X=S, Se, or Te. Here, using first-principles calculations in combination with classical and machine learning modeling approaches, we find that the H phase is more stable at low Li concentration for all X, and the critical Li concentration at which the T’→H transition occurs decreases with increasing mass of X. Furthermore the relative free energy of the two phases becomes less sensitive to Li insertion with increasing atomic mass of the chalcogen atom X. While the electronic conductivity increases with increasing ion concentration at low concentrations, we do not observe a (positive) conductivity jump at the phase transition from H to T’.

36 MATERIALS SCIENCE↗
DOE OSTI2025

A High-Voltage High-Current Benchtop Test Stand for Solid-State Switch Testing at the SNS

Solid-state switches already replaced thyratrons in the SNS extraction kicker power supplies, offering improved efficiency and reliability. However, recent supply chain disruptions, combined with a self-firing issue, led us to explore alternative solutions. A vendor-developed MOS-Gated Thyristor switch was introduced but ultimately failed during testing. To investigate the failure and assess possible improvements, a benchtop test stand was constructed to evaluate the performance of a single stage board. This test stand features a Pulse Forming Network (PFN) that operates at 6 kV and 6 kA, with a repetition rate exceeding 60 Hz, simulating real operational conditions. By utilizing this setup, we seek to gain a better understanding of the failure mechanisms, refine the switch designs, and ultimately develop a more reliable alternative for the extraction kicker power supplies.

Bullman, Austin [ORNL]↗
DOE OSTI2022

A Comparison of Radiation-Induced and High-Field Electrically Stress-Induced Interface Defects in Si/SiO 2 MOSFETs via Electrically Detected Magnetic Resonance

Here, we utilize electrically detected magnetic resonance (EDMR) measurements to compare high-field stressed, and gamma irradiated Si/SiO 2 metal–oxide–silicon (MOS) structures. We utilize spin-dependent recombination (SDR) EDMR detected using the Fitzgerald and Grove dc I-V approach to compare the effects of high-field electrical stressing and gamma irradiation on defect formation at and near the Si/SiO 2 interface. As anticipated, both greatly increase the concentration of P b centers (silicon dangling bonds at the interface) densities. The irradiation also generated a significant increase in the dc I-V EDMR response of E' centers (oxygen vacancies in the SiO 2 films), whereas the generation of an E' EDMR response in high-field stressing is much weaker than in the gamma irradiation case. These results likely suggest a difference in their physical distribution resulting from radiation damage and high electric field stressing.

42 ENGINEERING↗
DOE OSTI2021

Modulating the optoelectronic properties of hybrid Mo-thiolate thin films

In this study, hybrid MoS 2 -based molybdenum thiolate thin films with selected organic motifs are grown using molecular layer deposition (MLD), allowing for tunable optoelectronic film properties. The thin films are deposited at 170°C using the metal precursor molybdenum hexacarbonyl and one of the three organic precursors: 1,2-ethanedithiol, 1,4-butanedithiol, and 1,4-benzenedithiol. The resulting Mo-ethanethiolate, Mo-butanethiolate, and Mo-benzenethiolate films show saturating growth with a growth per cycle of 1.2, 1.0, and 1.5 Å/cycle, respectively. Fourier transform infrared spectroscopy, x-ray photoelectron spectroscopy, Raman spectroscopy, x-ray absorption spectroscopy, and x-ray diffraction are used to characterize the as-deposited films. Results show that by changing the organic precursor, the film composition as well as the optical and electronic properties can be tuned. The Mo-thiolate films grown with benzenedithiol exhibit the lowest resistivity, which at 12 mΩ cm is ~400 times more conductive than Mo-thiolates grown with aliphatic organic linkers. All three backbone chemistries of the Mo-thiolates show an optical bandgap between 2.3 and 2.4 eV and mild photoconductivity response. The MLD of these Mo-thiolate films demonstrates the synthesis of transition metal-organosulfur thin films with tunable properties.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Giant enhancement of exciton diffusivity in two-dimensional semiconductors

Two-dimensional (2D) semiconductors bear great promise for application in optoelectronic devices, but the low diffusivity of excitons stands as a notable challenge for device development. Here, we demonstrate that the diffusivity of excitons in monolayer MoS 2 can be improved from 1.5 ± 0.5 to 22.5 ± 2.5 square centimeters per second with the presence of trapped charges. This is manifested by a spatial expansion of photoluminescence when the incident power reaches a threshold value to enable the onset of exciton Mott transition. The trapped charges are estimated to be in a scale of 10 10 per square centimeter and do not affect the emission features and recombination dynamics of the excitons. The result indicates that trapped charges provide an attractive strategy to screen exciton scattering with phonons and impurities/defects. Pointing towards a new pathway to control exciton transport and many-body interactions in 2D semiconductors.

42 ENGINEERING↗
DOE OSTI2021

Real-time GW -BSE investigations on spin-valley exciton dynamics in monolayer transition metal dichalcogenide

We develop an ab initio nonadiabatic molecular dynamics (NAMD) method based on GW plus real-time Bethe-Salpeter equation (GW + rtBSE-NAMD) for the spin-resolved exciton dynamics. From investigations on MoS 2 , we provide a comprehensive picture of spin-valley exciton dynamics where the electron-phonon (e-ph) scattering, spin-orbit interaction (SOI), and electron-hole (e-h) interactions come into play collectively. In particular, we provide a direct evidence that e-h exchange interaction plays a dominant role in the fast valley depolarization within a few picoseconds, which is in excellent agreement with experiments. Moreover, there are bright-to-dark exciton transitions induced by e-ph scattering and SOI. Our study proves that e-h many-body effects are essential to understand the spin-valley exciton dynamics in transition metal dichalcogenides and the newly developed GW + rtBSE-NAMD method provides a powerful tool for exciton dynamics in extended systems with time, space, momentum, energy, and spin resolution.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Capturing 3D atomic defects and phonon localization at the 2D heterostructure interface

The three-dimensional (3D) local atomic structures and crystal defects at the interfaces of heterostructures control their electronic, magnetic, optical, catalytic, and topological quantum properties but have thus far eluded any direct experimental determination. Here, we use atomic electron tomography to determine the 3D local atomic positions at the interface of a MoS 2 -WSe 2 heterojunction with picometer precision and correlate 3D atomic defects with localized vibrational properties at the epitaxial interface. We observe point defects, bond distortion, and atomic-scale ripples and measure the full 3D strain tensor at the heterointerface. By using the experimental 3D atomic coordinates as direct input to first-principles calculations, we reveal new phonon modes localized at the interface, which are corroborated by spatially resolved electron energy-loss spectroscopy. We expect that this work will pave the way for correlating structure-property relationships of a wide range of heterostructure interfaces at the single-atom level.

42 ENGINEERING↗
DOE OSTI2023

Giant proximity exchange and flat Chern band in 2D magnet-semiconductor heterostructures

van der Waals (vdW) heterostructures formed by two-dimensional (2D) magnets and semiconductors have provided a fertile ground for fundamental science and spintronics. We present first-principles calculations finding a proximity exchange splitting of 14 meV (equivalent to an effective Zeeman field of 120 T) in the vdW magnet semiconductor heterostructure MoS 2 /CrBr 3 , leading to a 2D spin-polarized half-metal with carrier densities ranging up to 10 13 cm -2 . We consequently explore the effect of large exchange coupling on the electronic band structure when the magnetic layer hosts chiral spin textures such as skyrmions. A flat Chern band is found at a “magic” value of magnetization $\overline{m}$ ~ 0.2 for Schrödinger electrons, and it generally occurs for Dirac electrons. The magnetic proximity–induced anomalous Hall effect enables transport-based detection of chiral spin textures, and flat Chern bands provide an avenue for engineering various strongly correlated states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Spontaneous exciton dissociation in transition metal dichalcogenide monolayers

Since the seminal work on MoS 2 , photoexcitation in atomically thin transition metal dichalcogenides (TMDCs) has been assumed to result in excitons, with binding energies order of magnitude larger than thermal energy at room temperature. Here, we reexamine this foundational assumption and show that photoexcitation of TMDC monolayers can result in a substantial population of free charges. Performing ultrafast terahertz spectroscopy on large-area, single-crystal TMDC monolayers, we find that up to ~10% of excitons spontaneously dissociate into charge carriers with lifetimes exceeding 0.2 ns. Scanning tunneling microscopy reveals that photocarrier generation is intimately related to mid-gap defects, likely via trap-mediated Auger scattering. Only in state-of-the-art quality monolayers, with mid-gap trap densities as low as 10 9 cm –2 , does intrinsic exciton physics start to dominate the terahertz response. Our findings reveal the necessity of knowing the defect density in understanding photophysics of TMDCs.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Hidden phonon highways promote photoinduced interlayer energy transfer in twisted transition metal dichalcogenide heterostructures

Vertically stacked van der Waals (vdW) heterostructures exhibit unique electronic, optical, and thermal properties that can be manipulated by twist-angle engineering. However, the weak phononic coupling at a bilayer interface imposes a fundamental thermal bottleneck for future two-dimensional devices. Using ultrafast electron diffraction, we directly investigated photoinduced nonequilibrium phonon dynamics in MoS 2 /WS 2 at 4° twist angle and WSe 2 /MoSe 2 heterobilayers with twist angles of 7°, 16°, and 25°. We identified an interlayer heat transfer channel with a characteristic timescale of ~20 picoseconds, about one order of magnitude faster than molecular dynamics simulations assuming initial intralayer thermalization. Atomistic calculations involving phonon-phonon scattering suggest that this process originates from the nonthermal phonon population following the initial interlayer charge transfer and scattering. Our findings present an avenue for thermal management in vdW heterostructures by tailoring nonequilibrium phonon populations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Dynamic STEM-EELS for single-atom and defect measurement during electron beam transformations

This study introduces the integration of dynamic computer vision–enabled imaging with electron energy loss spectroscopy (EELS) in scanning transmission electron microscopy (STEM). This approach involves real-time discovery and analysis of atomic structures as they form, allowing us to observe the evolution of material properties at the atomic level, capturing transient states traditional techniques often miss. Rapid object detection and action system enhances the efficiency and accuracy of STEM-EELS by autonomously identifying and targeting only areas of interest. This machine learning (ML)–based approach differs from classical ML in that it must be executed on the fly, not using static data. We apply this technology to V-doped MoS 2 , uncovering insights into defect formation and evolution under electron beam exposure. This approach opens uncharted avenues for exploring and characterizing materials in dynamic states, offering a pathway to increase our understanding of dynamic phenomena in materials under thermal, chemical, and beam stimuli.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Occupational Experience Effects on Physiological and Perceptual Responses of Common Soldiering Tasks

Abstract Cohen BS, Redmond JE, Haven CC, Foulis SA, Canino MC, Frykman PN, Sharp MA. Occupational Experience Effects on Physiological and Perceptual Responses of Common Soldiering Tasks. J Strength Cond Res 37(4): 894–901, 2023—This study measured the impact of occupational experience (i.e., time spent deployed, in military service, and in job and task performance frequency in training, deployment, and study practice) on the physiological (heart rate [HR] and oxygen consumption [VO 2 ]) and perceptual (rate of perceived exertion [RPE]) responses to performance of critical physically demanding tasks (CPDTs). Five CPDTs (road march, build a fighting position, move under fire, evacuate a casualty, and drag a casualty to safety), common to all soldiers, were performed by 237 active duty soldiers. Linear regression models examined the association between measures of experience and physiological and perceptual performance responses to task demands. The level of significance was adjusted for multiple comparisons and set at ρ ≤ 0.0125 for this study. Significant and notable effect sizes included the impact of time spent deployed on the physiological measures of the road march (PostHR F = 24.84, p < 0.0001, β=-9.65), sandbag fill (PostHR F = 8.26, p = 0.005, β = −2.83), and sandbag carry (MeanHR F = 7.51, p = 0.007, β = −1.12; PostHR F = 7.35, p = 0.007, β = −0.87). For the road march task, there was a nearly 10 bpm decrease in postperformance HR for every year spent deployed. Road march, sandbag fill, and sandbag carry tasks PostHRs were also notably negatively associated with the experience measures of time in their MOS (job and time in military service but not for other physiological and perceptual responses, including VO 2 and RPE. Frequency of task performance in training, deployment, and study practice was not meaningfully associated with experience. The results suggest that increasing task familiarization through on-the-job occupational operational experience may result in greater proficiency and reduced physiological effort.

Sport Sciences↗
DOE OSTI2020

Porous Membranes for Moisture Probe Protection (SR18024)

In the presence of contaminants, moisture probes can give false moisture readings and have shorter lifetimes. Absolute humidity probes are composed of porous, hygroscopic metallic oxide thin films (Al 2 O 3 ) coupled to electrodes (e.g. Au and Al). While these materials provide absolute humidity readings at low water levels at a relatively low cost, they are sensitive to the presence of contaminants, especially ammonia, due to its high hygroscopicity and ability to bind to the probe. Without frequent recalibration, especially in the presence of contaminants, the humidity levels are inaccurately reported due to measurement drift that occurs when the pores close, changing the impedance of the probe. The goal of this project was to improve the stability and reliability of these moisture probes by incorporating a molecular sieve into the probe to allow only the water to reach the sensor. Molecular sieves contain pores that allow molecule specific permeation. Two dimensional inorganic nanosheets (e.g. BN, MoO 2 , MoS 2 ) have recently been shown to behave as molecular sieves for water. Compared to zeolites, nanoporous materials have higher flux rates through the pores, leading to faster water permeation. Graphene oxide sheets have also been successfully employed for unimpeded water permeation; however, at lower humidity levels, the structure is unstable and the pores shrink, preventing the sieving of molecules. Compared to graphene oxide, sheets based off of inorganic materials, such as molybdenum, have been found to be more stable at lower humidity levels and have faster permeation rates. By creating a barrier in before the Al 2 O 3 sensor chip to prevent the permeation of contaminants into the probe, the lifetime of the probe will be extended. While the molybdenum sheets are a promising material for this application, their performance against ammonia and tritiated compounds have not yet been evaluated. This technology can be applied to other applications, including gas and liquid purification for environmental remediation, single molecule sensors, field effect transistors, and catalysts.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

Probing Coherent States of Light and Matter in Two-Dimensional Semiconductors. Final Report

The ability to enhance light-matter interactions in engineered optical environments is well-established in micro- and nano-photonics. New classes of materials bring new rich correlations between spin, momentum, and light polarization that can be exploited in these photonic systems for information processing and low-power electronics. Interfacing these novel material features with strong optical interactions suggests the compelling capability to create hybrid light-matter systems harnessing low-energy and protected material properties such as spin. The long-term objective of this program was to investigate the interplay between pseudospin in 2D materials and light, revealing new coherent phenomena. The materials studied are the monolayer transition metal dichalcogenides (TMDs), which support polarization-sensitive optical transitions when isolated to a single sub-nanometer crystal layer in thickness. In particular, monolayer TMD semiconductors such as MoS 2 exhibit degenerate valleys in momentum space with distinct spin character. These valleys can be separately addressed by circularly polarized light, providing a tool for manipulation. Integrating this valley pseudospin of excitons in monolayer TMDs with engineered strong optical excitations to create novel coherent phenomena was a key long-term goal of this research. The scope of this research primarily focused on studying light-matter interactions of valley-sensitive excitations in monolayer TMDs. The scope also included the integration of monolayer materials that support valley-polarized emission into photonic devices. This approach extends prior work on exciton-polaritons in 2D materials toward a platform with far more control and improved light input and output characteristics to aid scalability of these polarization-sensitive phenomena to many-body, long-range optical networks. During the course of the five-year Early Career program, the approaches led to successful progress on each proposed aim. Initial successful work seeded additional research that developed from the main themes, while this program focus evolved toward coherent manipulation of valley polaritons and integration with photonics. Both of these advanced topics set the stage for new capabilities in future innovative research. The results of this project provide advances in materials and methods relevant for new visions of opto-electronics and photonics that can improve information processing in an era of increased focus on quantum and coherent phenomena. The research has also contributed to the training of two postdoctoral scholars and five graduate students.

2D Materials↗
DOE OSTI2020

Transient Studies of Nonequilibrium Transport in Two-Dimensional Semiconductors

The overarching objective of research under DOE support has been to investigate emergent carrier phenomena in different two-dimensional (2D) systems, under conditions where they are driven far from equilibrium. The description of nonequilibrium transport has long represented one of the most enduring challenges in condensed-matter physics, in large part due to the need to invoke the role of complex many-body phenomena (electron-phonon and electron-electron coupling) in this regime. In this project, we have explored aspects of this problem in a variety of different two-dimensional systems. These include the modulation-doped two-dimensional electrons gas, or 2DEG, in GaAs/AlGaAs heterostructures; the electron and hole systems in graphene and its related hetero-structures, and; the strongly-confined electron layers in transition-metal dichalcogenide (MoS 2 and WS 2 ) and trichalcogenide (TiS 3 ) materials. Significant understanding has been achieved in a number of different areas, as we elaborate upon in subsequent sections of this proposal: Nanoscale spectroscopy of defect-related barriers in MoS2 Negative differential conductance due to inter-valley scattering in WS 2 under high fields Incipient localization due to scattering from frozen-phonon disorder in quantum point contacts High-field transient transport in graphene/hexagonal BN heterostructures Universal voltage scaling of quantum corrections in graphene under nonequilibrium A defining feature of much of this research has been an approach to problem solving in which novel experimental techniques (such as transient electrical pulsing and scanning-probe microscopy) are combined with the development (in collaboration with colleagues from condensed-matter theory) of sophisticated models, a strategy that we propose to continue in our future research. In recent years, we have developed an increasing capacity for handling atomically-thin materials, and their van der Waals systems, a capacity that is reflected in the balance of topics listed above.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Development of Thin, Robust, Lithium-Impenetrable, HighConductivity, Electrochemically Stable, Scalable, and Low-Cost Glassy Solid Electrolytes for Solid State Lithium Batteries (Final Report)

Solid-state electrolytes (SSEs) must have thicknesses of < 50 microns in order to be competitive with current state-of-the-art organic liquid electrolyte batteries. Mixed oxy-sulfide-nitride (MOSN) glassy solid electrolytes (GSEs) can be drawn into thin ribbons using the glass redraw process, to form glasses with superior performance in a safe, lower-cost, monolithic glass film. It is expected that these new GSEs in solid-state lithium batteries (SSLBs) increase the energy density (anode basis) from ~300 mAh/g to ~ 4000 mAh/g. This project is focused on the development of candidate MOS GSE compositions, and optimization of the thin film drawing process to generate thin film glass ribbons for use in SSLBs.

25 ENERGY STORAGE↗
DOE OSTI2025

Foam and Unreacted Material Reduction in Magnesium Oxysulfate for SRPPF Waste Solidification

A magnesium oxysulfate (MOS) grout formulation has been proposed to solidify the liquid effluent from the Savannah River Plutonium Processing Facility (SRPPF) Aqueous Recovery System (ARS). This formulation uses a combination of light-burnt MgO, anhydrous MgSO 4 , and dead-burnt MgO resulting in a grout with good mixability and acceptable density. The setting time for the grout is within the operational limits of the SRPPF facility and the leachate pH is ~9.4, which is within the assumed pH range of the brine from the Waste Isolation Pilot Plant (WIPP). When first tested at the 1-gallon small-scale and 55-gallon full-scale, there was a significant foam layer that raised concerns of a nonhomogeneous final form. A nonhomogeneous mixture could have variable density throughout the waste form and therefore allow for unequal shielding. To reduce the potential for unequal shielding in the final form, a series of foam reduction tests were carried out and a final formulation of 28 wt% light burnt MgO, 10 wt% MgSO 4 , and 62 wt% dead burnt MgO was used to remove the foam in under two hours while still maintaining a mix that has an acceptable density, mix time, peak temperature, and set time.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗