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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Charge state-dependent symmetry breaking of atomic defects in transition metal dichalcogenides

Abstract The functionality of atomic quantum emitters is intrinsically linked to their host lattice coordination. Structural distortions that spontaneously break the lattice symmetry strongly impact their optical emission properties and spin-photon interface. Here we report on the direct imaging of charge state-dependent symmetry breaking of two prototypical atomic quantum emitters in mono- and bilayer MoS 2 by scanning tunneling microscopy (STM) and non-contact atomic force microscopy (nc-AFM). By changing the built-in substrate chemical potential, different charge states of sulfur vacancies (Vac S ) and substitutional rhenium dopants (Re Mo ) can be stabilized. $${\mathrm{Vac}}_{{{{{{{{\rm{S}}}}}}}}}^{-1}$$ Vac S − 1 as well as $${{\mathrm{Re}}}_{{{{{{{{\rm{Mo}}}}}}}}}^{0}$$ Re Mo 0 and $${\mathrm{Re}}_{{\rm{Mo}}}^{-1}$$ Re Mo − 1 exhibit local lattice distortions and symmetry-broken defect orbitals attributed to a Jahn-Teller effect (JTE) and pseudo-JTE, respectively. By mapping the electronic and geometric structure of single point defects, we disentangle the effects of spatial averaging, charge multistability, configurational dynamics, and external perturbations that often mask the presence of local symmetry breaking.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Entire expressed peripheral blood transcriptome in pediatric severe malarial anemia

Abstract This study on severe malarial anemia (SMA: Hb < 6.0 g/dL), a leading global cause of childhood morbidity and mortality, compares the entire expressed whole blood host transcriptome between Kenyan children (3-48 mos.) with non-SMA (Hb ≥ 6.0 g/dL, n = 39) and SMA ( n = 18). Differential expression analyses reveal 1403 up-regulated and 279 down-regulated transcripts in SMA, signifying impairments in host inflammasome activation, cell death, and innate immune and cellular stress responses. Immune cell profiling shows decreased memory responses, antigen presentation, and immediate pathogen clearance, suggesting an immature/improperly regulated immune response in SMA. Module repertoire analysis of blood-specific gene signatures identifies up-regulation of erythroid genes, enhanced neutrophil activation, and impaired inflammatory responses in SMA. Enrichment analyses converge on disruptions in cellular homeostasis and regulatory pathways for the ubiquitin-proteasome system, autophagy, and heme metabolism. Pathway analyses highlight activation in response to hypoxic conditions [Hypoxia Inducible Factor (HIF)−1 target and Reactive Oxygen Species (ROS) signaling] as a central theme in SMA. These signaling pathways are also top-ranking in protein abundance measures and a Ugandan SMA cohort with available transcriptomic data. Targeted RNA-Seq validation shows strong concordance with our entire expressed transcriptome data. These findings identify key molecular themes in SMA pathogenesis, offering potential targets for new malaria therapies.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

Many-body enhancement of high-harmonic generation in monolayer MoS2

Abstract Many-body effects play an important role in enhancing and modifying optical absorption and other excited-state properties of solids in the perturbative regime, but their role in high harmonic generation (HHG) and other nonlinear response beyond the perturbative regime is not well-understood. We develop here an ab initio many-body method to study nonperturbative HHG based on the real-time propagation of the non-equilibrium Green’s function with the GW self energy. We calculate the HHG of monolayer MoS 2 and obtain good agreement with experiment, including the reproduction of characteristic patterns of monotonic and nonmonotonic harmonic yield in the parallel and perpendicular responses, respectively. Here, we show that many-body effects are especially important to accurately reproduce the spectral features in the perpendicular response, which reflect a complex interplay of electron-hole interactions (or exciton effects) in tandem with the many-body renormalization and Berry curvature of the independent quasiparticle bandstructure.

36 MATERIALS SCIENCE↗
DOE OSTI2024

High-performance 2D electronic devices enabled by strong and tough two-dimensional polymer with ultra-low dielectric constant

As the feature size of microelectronic circuits is scaling down to nanometer order, the increasing interconnect crosstalk, resistance-capacitance (RC) delay and power consumption can limit the chip performance and reliability. To address these challenges, new low-k dielectric (k < 2) materials need to be developed to replace current silicon dioxide (k = 3.9) or SiCOH, etc. However, existing low-k dielectric materials, such as organosilicate glass or polymeric dielectrics, suffer from poor thermal and mechanical properties. Two-dimensional polymers (2DPs) are considered promising low-k dielectric materials because of their good thermal and mechanical properties, high porosity and designability. Here, we report a chemical-vapor-deposition (CVD) method for growing fluoride rich 2DP-F films on arbitrary substrates. We show that the grown 2DP-F thin films exhibit ultra-low dielectric constant (in plane k = 1.85 and out-of-plane k = 1.82) and remarkable mechanical properties (Young’s modulus > 15 GPa). We also demonstrated the improved performance of monolayer MoS 2 field-effect-transistors when utilizing 2DP-F thin films as dielectric substrates.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Cooperative and inhibitory ion transport in functionalized angstrom-scale two-dimensional channels

Significant success has been achieved in fabricating angstrom-scale artificial solid ionic channels aiming to replicate the biological ion channels (BICs). Besides high selectivity, BICs also exhibit sophisticated ion gating and interplay. However, such behavior and functionality are seldomly recreated in the artificial counterparts due to the insufficient understanding of the molecular origin. Here we report cooperative and inhibitory ion transport in angstrom-scale acetate functionalized MoS 2 two-dimensional channels. For cooperative ion transport, the permeability of K + is doubled in the presence of only 1% Pb 2+ (versus K + by molarity), while the permeability of Pb 2+ is independent of K + . Molecular dynamics simulations reveal complex interplay among K + , Pb 2+ , and the anions in governing the cooperativity, such that Pb 2+ ions capture and slow down the anions via long-range interaction, which leads to the synchronization of anions with K + to transport as ion pairs with reduced interaction with the channel surface. For inhibitory ion transport, divalent Co 2+ (or Ba 2+ ) and Pb 2+ can replace each other in the confined channel and compete for the limited transport cross section. Our work reveals ion transport phenomena in extreme confinement and highlights the potential of manipulating ion interplay in confinement for achieving advanced functionalities.

Functionalized Angstrom↗
DOE OSTI2024

Exploring electron-beam induced modifications of materials with machine-learning assisted high temporal resolution electron microscopy

Directed atomic fabrication using an aberration-corrected scanning transmission electron microscope (STEM) opens new pathways for atomic engineering of functional materials. In this approach, the electron beam is used to actively alter the atomic structure through electron beam induced irradiation processes. One of the impediments that has limited widespread use thus far has been the ability to understand the fundamental mechanisms of atomic transformation pathways at high spatiotemporal resolution. Here, we develop a workflow for obtaining and analyzing high-speed spiral scan STEM data, up to 100 fps, to track the atomic fabrication process during nanopore milling in monolayer MoS 2 . An automated feedback-controlled electron beam positioning system combined with deep convolution neural network (DCNN) was used to decipher fast but low signal-to-noise datasets and classify time-resolved atom positions and nature of their evolving atomic defect configurations. Through this automated decoding, the initial atomic disordering and reordering processes leading to nanopore formation was able to be studied across various timescales. Using these experimental workflows a greater degree of speed and information can be extracted from small datasets without compromising spatial resolution. This approach can be adapted to other 2D materials systems to gain further insights into the defect formation necessary to inform future automated fabrication techniques utilizing the STEM electron beam.

36 MATERIALS SCIENCE↗
DOE OSTI2024

1T'-transition metal dichalcogenide monolayers stabilized on 4H-Au nanowires for ultrasensitive SERS detection

Unconventional 1T'-phase transition metal dichalcogenides (TMDs) have aroused tremendous research interest due to their unique phase-dependent physicochemical properties and applications. However, due to the metastable nature of 1T'-TMDs, the controlled synthesis of 1T'-TMD monolayers (MLs) with high phase purity and stability still remains a challenge. Here we report that 4H-Au nanowires (NWs), when used as templates, can induce the quasi-epitaxial growth of high-phase-purity and stable 1T'-TMD MLs, including WS 2 , WSe 2 , MoS 2 and MoSe 2 , via a facile and rapid wet-chemical method. The as-synthesized 4H-Au@1T'-TMD core–shell NWs can be used for ultrasensitive surface-enhanced Raman scattering (SERS) detection. For instance, the 4H-Au@1T'-WS 2 NWs have achieved attomole-level SERS detections of Rhodamine 6G and a variety of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) spike proteins. Finally, this work provides insights into the preparation of high-phase-purity and stable 1T'-TMD MLs on metal substrates or templates, showing great potential in various promising applications.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Superionic fluoride gate dielectrics with low diffusion barrier for two-dimensional electronics

Exploration of new dielectrics with a large capacitive coupling is an essential topic in modern electronics when conventional dielectrics suffer from the leakage issue near the breakdown limit. Here, to address this looming challenge, we demonstrate that rare-earth metal fluorides with extremely low ion migration barriers can generally exhibit an excellent capacitive coupling over 20 μF cm -2 (with an equivalent oxide thickness of ~0.15 nm and a large effective dielectric constant near 30) and great compatibility with scalable device manufacturing processes. Such a static dielectric capability of superionic fluorides is exemplified by MoS 2 transistors exhibiting high on/off current ratios over 10 8 , ultralow subthreshold swing of 65 mV dec -1 and ultralow leakage current density of ~10 -6 A cm -2 . Therefore, the fluoride-gated logic inverters can achieve notably higher static voltage gain values (surpassing ~167) compared with a conventional dielectric. Furthermore, the application of fluoride gating enables the demonstration of NAND, NOR, AND and OR logic circuits with low static energy consumption. In particular, the superconductor–insulator transition at the clean-limit Bi 2 Sr 2 CaCu 2 O 8+δ can also be realized through fluoride gating. In conclusion, our findings highlight fluoride dielectrics as a pioneering platform for advanced electronic applications and for tailoring emergent electronic states in condensed matter.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Raman enhancement induced by exciton hybridization in molecules and 2D materials

Abstract Surface-enhanced Raman spectroscopy (SERS) is a powerful technique for trace-level fingerprinting. Recently, layered two-dimensional (2D) materials have gained significant interest as SERS substrates for providing stable, uniform, and reproducible Raman enhancement with the potential for trace-level detection. Yet, the development of effective 2D SERS substrates is still hindered by the lack of fundamental understanding of the coupling mechanism between target molecules and substrates. Here, we report a systematic excitation-dependent Raman spectroscopy investigation on the coupling between 2D materials such as SnS 2 , MoS 2 , WSe 2 , and graphene and small organic molecules like rhodamine 6G (Rh 6G). Strong coupling between SnS 2 and Rh 6G is found due to their degenerate excitons through Raman excitation profiles (REP), leading to the enhancement of Rh 6G vibrational modes that are observable down to 10 −13 M. Our study shows that exciton coupling in the substrate-adsorbate complex plays a vital role in the Raman enhancement effect, opening a new route for designing SERS substrates for high sensitivity.

Materials Science↗
DOE OSTI2024

p K a of alcohols dictates their reactivity with reduced uranium-substituted thiomolybdate clusters

The uranium-substituted thiomolybdate cluster, (Cp* 3 Mo 3 S 4 )UCp*, has been demonstrated as a model for water reduction by single uranium atoms supported on a molybdenum sulfide surface (U@MoS 2 ). In this study, the scope of O–H bond activation is expanded through the investigation of the reactivity of various alcohols with differing pKa values for the –OH proton. The reaction of (Cp* 3 Mo 3 S 4 )UCp* with stoichiometric amounts of methanol, phenol, 2,6-dichlorophenol, and nonafluoro-tert-butyl alcohol affords the corresponding mono-alkoxide species, (Cp* 3 Mo 3 S 4 )Cp*U(OR), via a uranium-metalloligand cooperative activation of the O–H bond. This observed reactivity is analogous to the O–H bond activation reported by (Cp* 3 Mo 3 S 4 )UCp* in the presence of water. However, addition of tert-butanol induces protonolysis of the Cp* ligand on uranium, resulting in the formation of a uranium tris-tert-butoxide cluster, (Cp* 3 Mo 3 S 4 )U(O t Bu) 3 . Independent synthesis of (Cp* 3 Mo 3 S 4 )Cp*U(O t Bu) was possible via an alternative pathway, eliminating sterics as a justification for the observed discrepancy in reactivity. Furthermore, these results offer insight into the role the –OH proton pKa plays in dictating the mechanism of O–H bond activation of alcohols by the uranium-substituted thiomolybdate cluster.

Patra, Kamaless↗
DOE OSTI2025

Hydrogenation of ethylene over molybdenum–sulfur complexes supported on UiO-66

Development of supported single-site catalysts using small metal sulfide complexes could significantly help in the development of cost-effective catalytic materials to drive selective hydrogenation and hydrogenolysis. The goal of this study is to contribute to the development of metal sulfide catalysts by calculating the thermodynamics of a catalytic cyclic involving a metal organic framework functionalized by insertion of metal sulfide. Anchored metal sulfide complexes can potentially be designed with ligands with distinctly different electronic and catalytic properties for specific catalytic applications. Here we examine the hydrogenation of ethylene as a model. We use density functional theory to investigate molybdenum–sulfur complexes as active catalysts anchored on the metal–organic framework UiO-66 as a stable support. Our calculations show that the anchored complexes with more than two sulfur ligands are unfavorable for ethylene adsorption, so we study complexes with one or two sulfur ligands. Hydrogenation of the unsaturated carbon double bond requires the transfer of two hydrogen atoms, which can occur via heterolytic activation of hydrogen to form a Mo-hydride and a protonated sulfur – either by hydride transfer followed by proton transfer or via proton transfer followed by hydride transfer, and we find that both mechanisms proceed via two-state reactivity involving two spin states along the reaction path. Of the two catalysts studied in gas the phase, the MoS single-sulfur–ligand complex with lower oxidation states produces thermodynamically more favorable intermediates along the pathway for the first hydrogen transfer for both the hydride-first mechanism and the proton-first mechanism. As a result, the quantum mechanical calculations provide experimentally inaccessible partial atomic charges and geometries of the various intermediates encountered along the steps of the reaction mechanisms.

Kermani, Maryam Mansoori [University of Minnesota,↗
DOE OSTI2025

Toward improved property prediction of 2D materials using many-body quantum Monte Carlo methods

The field of 2D materials has grown dramatically in the past two decades. 2D materials can be utilized for a variety of next-generation optoelectronic, spintronic, clean energy, and quantum computing applications. These 2D structures, which are often exfoliated from layered van der Waals materials, possess highly inhomogeneous electron densities and can possess short- and long-range electron correlations. The complexities of 2D materials make them challenging to study with standard mean-field electronic structure methods such as density functional theory (DFT), which relies on approximations for the unknown exchange-correlation functional. To overcome the limitations of DFT, highly accurate many-body electronic structure approaches such as diffusion Monte Carlo (DMC) can be utilized. In the past decade, DMC has been used to calculate accurate magnetic, electronic, excitonic, and topological properties in addition to accurately capturing interlayer interactions and cohesion and adsorption energetics of 2D materials. Here, this approach has been applied to 2D systems of wide interest, including graphene, phosphorene, MoS 2 , CrI 3 , VSe 2 , GaSe, GeSe, borophene, and several others. In this review article, we highlight some successful recent applications of DMC to 2D systems for improved property predictions beyond standard DFT.

2D materials↗
DOE OSTI2025

Charge transfer in transition metal dichalcogenide alloy heterostructures

Two-dimensional (2D) transition metal dichalcogenides and their alloys provide a unique platform for exploring interlayer charge transfer in van der Waals heterostructures. These structures are crucial for advancing the next-generation electronic, optoelectronic, and quantum devices. In this study, interlayer charge transfer in heterostructures composed of MoSe 2 , MoS 2 , and their alloy, MoSSe, is investigated using transient absorption, Raman, and photoluminescence spectroscopy. The experimental results reveal that electron transfer in the alloy heterostructures, MoSSe/MoS 2 and MoSe 2 /MoSSe, is faster than in the pure MoSe 2 /MoS 2 heterostructure, despite the smaller conduction band offsets of the alloy systems. Raman spectroscopy confirms that alloy layers support phonon modes matching those of the pure layers, aligning with theoretical models of phonon-assisted interlayer charge transfer. Additionally, efficient hole transfer is observed in both alloy heterostructures. The findings suggest transition metal dichalcogenides alloys can be used for engineering heterostructures with desired charge transfer properties. By leveraging compositionally tunable band gaps and optical properties, alloy-based heterostructures offer opportunities for designing tailored materials suitable for diverse applications such as photodetectors, light-emitting devices, and flexible electronics. Furthermore, the ultrafast charge transfer observed in these systems provides insights into the fundamental mechanisms governing interlayer interactions in 2D materials.

2D material↗
DOE OSTI2025

Proton radiation effects in indium oxide using cascade molecular dynamics simulations

Metal oxide (MO) semiconductors, characterized by their wide band gaps and notable charge transport properties, are promising candidates for electronic applications in extreme environments, including near-Earth space. However, atomistic simulations of radiation–matter interactions in MOs remain challenging due to the limitations of existing interatomic potentials, which often fail to capture both the short-range repulsive forces essential for radiation damage modeling and the long-range electrostatic effects governing defect evolution. In this work, we develop a customized interatomic potential tailored for radiation damage simulations in indium oxide (In 2 O 3 ) as a model system, a representative MO material. Our potential integrates the Ziegler-Biersack-Littmark potential to accurately describe short-range interactions with Buckingham and Coulombic potentials to account for long-range forces. We perform molecular dynamics simulations of low-energy proton irradiation using this custom potential. We employ the primary knock-on atom (PKA) cascade method to study atomic displacements and primary defect formation. Simulations were conducted for 1 keV proton irradiation in four randomly chosen directions, and PKA-driven defect analyses at 5, 10, and 15 keV to examine the effects of direction and energy level on damage generation. Our results provide insight into the impact of irradiation direction and energy level on the cascade evolution and defect formation mechanisms.

Atomistic simulations↗
DOE OSTI2024

Role of chalcogen vacancies and hydrogen in the optical and electrical properties of bulk transition-metal dichalcogenides

Abstract Like in any other semiconductor, point defects in transition-metal dichalcogenides (TMDs) are expected to strongly impact their electronic and optical properties. However, identifying defects in these layered two-dimensional materials has been quite challenging with controversial conclusions despite the extensive literature in the past decade. Using first-principles calculations, we revisit the role of chalcogen vacancies and hydrogen impurity in bulk TMDs, reporting formation energies and thermodynamic and optical transition levels. We show that the S vacancy can explain recently observed cathodoluminescence spectra of MoS 2 flakes and predict similar optical levels in the other TMDs. In the case of the H impurity, we find it more stable sitting on an interstitial site in the Mo plane, acting as a shallow donor, and possibly explaining the often observed n-type conductivity in some TMDs. We also predict the frequencies of the local vibration modes for the H impurity, aiding its identification through Raman or infrared spectroscopy.

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 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 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↗