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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 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Magnetic compressibility of layered ferromagnet under pressure

This study systematically investigates the magnetic properties of the layered ferromagnet MnPt 5 As under pressure through a combination of experimental measurements and theoretical simulations. MnPt 5 As exhibits a ferromagnetic transition at approximately 301 K. Neutron diffraction measurements under applied pressures up to ∼4.9 GPa were performed over a temperature range from 320 to 100 K to probe its magnetic behavior. The results confirm that the Mn atoms maintain a ferromagnetic order under applied pressures, consistent with the ambient-pressure findings. However, magnetic anisotropy is notably suppressed. To further elucidate the compressibility of magnetic anisotropy in MnPt 5 As, x-ray diffraction under pressure was conducted. The results reveal that the c-axis undergoes a greater and more rapid compression compared to the ab -plane, which may contribute to the observed suppression of Mn ferromagnetic ordering along the c -axis. Additionally, theoretical calculations indicate that magnetic ordering exhibits a similar pressure-induced trend under applied pressure, supporting the experimental observations. These findings offer insights into the pressure-dependent magnetic properties and anisotropy of MnPt 5 As, with potential implications for strain engineering in Mn-based magnetic devices.

Electronic band structure↗
DOE OSTI2020

Millimeter wave traveling wave tubes for the 21st Century

Traveling wave tubes are rapidly evolving to provide unprecedented power level in comparison to solid state devices in the millimeter waves region of the spectrum (80–300 GHz) thus enabling a wide range of applications. Wireless communications, imaging, plasma diagnostics, healthcare and many others will gain substantial features if high power at millimeter waves would be available from compact sources. The development of fabrication technologies is proving crucial for introducing new topologies and structures for millimeter wave vacuum electronic devices, compatible with the dimensions dictated by the short wavelength that poses substantial manufacturing challenges due to tight tolerances. This review paper will provide an overview of the principles, evolution and state of the art of one of the most widely utilized vacuum electronic device, the traveling wave tube (TWT). The wide band, high gain features of TWTs make those devices the most promising solutions for high power at millimeter waves and THz frequencies.

42 ENGINEERING↗
DOE OSTI2025

Emergent Above-Gap Photoluminescence in Molecularly Engineered Hybrid Bilayer Crystals

Bilayer crystals, built by stacking two-dimensional (2D) covalent monolayers, give rise to coupled excitonic states whose properties are constrained by fixed lattice symmetry and orientation. Replacing one covalent monolayer with a 2D molecular crystal––held together by non-covalent forces––overcomes this limitation, as molecular functional groups afford tunable in-plane lattice geometry, intermolecular spacing, and interlayer coupling, providing a powerful knob for exciton engineering. Here, in this study, we report four-atom-thick hybrid bilayer crystals (HBCs) synthesized by directly growing single-crystalline PDI molecular crystal atop WS 2 monolayers, which exhibit a robust photoluminescence (PL) peak 120 meV above the WS 2 optical band gap alongside a belowgap emission. Both peaks display strong polarization anisotropy—nearing unity for the above-gap emission—and maintain a perfectly linear power-law dependence up to an excitation density of ~10 7 mW/cm 2 , indicative of coexisting localized and delocalized excitonic states. Substituting PDI with a PTCDA monolayer on WS 2 fully quenches PL, demonstrating molecular control over excitonic emission. Lattice scale ab initio GW and GW-BSE calculations reveal a significantly hybridized bilayer band structure in PDI/WS 2 that supports interlayer excitonic species both above and below the WS 2 gap with strong polarization anisotropy, in excellent agreement with experiment. Our work introduces a molecule-based bilayer platform for the bottom-up design and control of excitonic phenomena in atomically thin optoelectronic and quantum materials.

2D materials↗
NASA NTRS1976

Sonic environment of aircraft structure immersed in a supersonic jet flow stream

Test methods for determining the sonic environment of aircraft structure that is immersed in the flow stream of a high velocity jet or that is subjected to the noise field surrounding the jet, were investigated. Sonic environment test data measured on a SCAT 15-F model in the flow field of Mach 1.5 and 2.5 jets were processed. Narrow band, lateral cross correlation and noise contour plots are presented. Data acquisition and reduction methods are depicted. A computer program for scaling the model data is given that accounts for model size, jet velocity, transducer size, and jet density. Comparisons of scaled model data and full size aircraft data are made for the L-1011, S-3A, and a V/STOL lower surface blowing concept. Sonic environment predictions are made for an engine-over-the-wing SST configuration.

Guinn, W. A.↗
DOE OSTI2024

Metal-to-insulator transition in oxide semimetals by anion doping

Dirac semimetals exhibiting nontrivial topological characteristics stand as exemplary parent compounds, offering great promise for the realization of novel electronic states. These materials also serve as a versatile platform for systematically investigating topological quantum phase transitions. In this study, we present compelling evidence of profound structural and transport phase shifts in a recently uncovered oxide Dirac semimetal, SrNbO3, achieved through effective in situ anion doping. Notably, a remarkable increase in resistivity of more than three orders of magnitude at room temperature is observed upon nitrogen-doping. The extent of electronic modulation in SrNbO3 is strongly correlated with the misfit strain, underscoring its phase instability to both chemical doping and crystallographic symmetry variations. Using first-principles calculations, we discern that elevating the level of nitrogen doping induces an upward shift in the conductive bands of SrNbO3-?N?. Consequently, a transition from a metallic state to an insulating state becomes apparent as the nitrogen concentration reaches a threshold of 1/3. This investigation sheds light on the potential of anion engineering in oxide Dirac semimetals, offering pathways for manipulating their physical properties. These insights hold promise for future applications that harness these materials for tailored functionalities.

Hong, Haitao↗
DOE OSTI2026

Twist-Angle-Dependent Excitons in Moiré MoTe 2 Visualized by Cryogenic STEM and Monochromated EELS

van der Waals twisted bilayers of transition-metal dichalcogenides exhibit diverse excitonic phenomena arising from moiré superlattices and lattice reconstruction. While interlayer strain and relaxation reshape their electronic bands, their nanoscale influence on the excitonic fine structure remains poorly understood. Here, we study the interplay between spin–orbit coupling (SOC) and the moiré lattice by probing excitons in H-type twisted (∼8-layer × 8-layer) MoTe 2 using atomic-resolution scanning transmission electron microscopy (STEM) combined with monochromated electron energy loss spectroscopy (EELS) at cryogenic temperature. Spatially resolved spectra reveal moiré-site-dependent variations in excitonic absorption, including modulation of the X B exciton across the moiré unit cell. We find that SOC in MoTe 2 increases with the twist angle within the studied range (2–4.5°), with the largest value observed at 4°. Furthermore, these findings establish the twist angle as a tunable parameter for SOC via moiré engineering and link local structural relaxation to excitonic fine structure in twisted MoTe 2 .

cryogenic STEM/EELS↗
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 OSTI2020

Tunable Second Harmonic Generation in Twisted Bilayer Graphene

Twisted stacking of van der Waals (vdW) materials introduces a new way in bandstructure engineering and has given rise to numerous extraordinary physical phenomena. Despite the absence of second harmonic generation (SHG) in non-gated monolayer graphene, artificially twisted bilayer graphene (tBLG) possesses more possible point-group symmetries including those with broken inversion-symmetry. Here, we report twist-angle-dependent SHG from tBLG, which is the first demonstration of an elemental material with intrinsically tunable nonlinearity. We show that depending on the twist angle, the susceptibility of the dominant chiral tensor component of tBLGs can vary from 0 to 28×10 4 pm 2 /V, which is at the same order of magnitude as on-resonance susceptibility of monolayer MoS 2 . These results shed light on the underlying symmetry of tBLG systems and electronic band-structure near van Hove singularities (vHs). More importantly, they introduce a new degree of freedom, the twisting, in creating efficient second-order nonlinear material form centrosymmetric constituents

36 MATERIALS SCIENCE↗
DOE OSTI2020

Charge carrier dynamics in two-dimensional hybrid perovskites: Dion–Jacobson vs. Ruddlesden–Popper phases

Two-dimensional (2D) halide perovskites are promising materials for environmentally stable next-generation optoelectronic device applications. Besides the widely investigated Ruddlesden–Popper (RP) phases, Dion–Jacobson (DJ) phases are attracting considerable attention due to their rapid emergence as efficient solar cell materials. However, there is very little atomistic understanding of the charge carrier dynamics under ambient conditions for these DJ-phases, limiting the possibilities to tune their optoelectronic performances through compositional engineering routes. In this study, by combining nonadiabatic molecular dynamics with time-domain density functional theory methods at room temperature, we compare the dominant non-radiative carrier recombination and dephasing processes in RP and DJ monolayered lead halide perovskites. Our systematic study demonstrates that performance-limiting nonradiative carrier recombination processes greatly depends on the electron–phonon interactions induced by structural fluctuations and instantaneous charge localization in these materials. The stiffer interlayer packing due to the presence of single spacer dications, which separates the lead iodide slabs, reduces the thermal fluctuations in the DJ-phase to a greater extent than that in the RP-phase 2D-perovskites. Specific electronic coupling between the closely spaced lead iodide layers enhances the delocalization of band-edge charge densities in DJ-phase systems. Compared to the RP-phase, reduced inelastic electron–phonon scattering in DJ-phase perovskites significantly limits intrinsic non-radiative recombination processes. The consequent enhancement in the photogenerated charge carrier lifetime makes DJ-phase perovskites potentially suitable for various optoelectronic devices. The computational insights gained from this study allow us to outline a set of robust design principles for DJ-phase perovskites to strategically tune their optoelectronic properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Revealing the Defect‐Driven Ferroelectric Mechanisms of Aluminum Nitride

Wurtzite III-nitride compounds are CMOS-compatible with widespread industrial interest to exercise ferroelectricity, despite their polar structure being highly resistant to polarization reversal. Here, we induce and tune ferroelectric properties in w-AlN via direct-write ion-beam processing, using nanoscale patterned defect engineering as a post-growth alternative to conventional cation substitution. Nanometric piezoresponse spectroscopy of the focused He + beam patterned defect concentrations in ferroelectric Al 0.92 B 0.08 N measures a localized 10x enhancement in effective piezoresponse and 40% reduction in switching barrier. The irradiation-induced point defects convert piezoelectric AlN into a ferroelectric system with site-saturated nucleation and raise the dielectric susceptibility, switched polarization, and effective piezoelectric coefficient. Enhanced defect-lattice interactions in AlN increase carrier conduction and phonon scattering loss but preserve long-range crystallinity. Here, based on atomistic analysis of nudged elastic band density functional theory calculations and reactive force field simulations, both nitrogen vacancies and defect complexes disrupt bond ordering, facilitating a line-by-line low-barrier switching of pristine AlN.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Overcoming the fundamental limit of quantum transduction via intraband entanglement

A quantum transducer converts an input signal to an output probe at a distant frequency band while maintaining the quantum information with high fidelity, which is crucial for quantum networking and distributed quantum sensing and computing. In terms of microwave–optical quantum transduction, the state-of-the-art quantum transducers suffer low transduction efficiency from weak nonlinear coupling, wherein increasing pump power to enhance efficiency inevitably leads to thermal noise from heating. Moreover, we reveal that the efficiency-bandwidth product of a cavity electro-optical or electro-optomechanical transducer is fundamentally limited by pump power and nonlinear coupling coefficient, irrespective of cavity engineering efforts. To overcome this fundamental limit, we propose to noiselessly boost the transduction efficiency by consuming intraband entanglement (e.g., microwave–microwave or optical–optical entanglement in the case of microwave–optical transduction). Via a squeezer–coupler–antisqueezer sandwich structure, the protocol enhances the transduction efficiency to unity in the ideal lossless case, given an arbitrarily weak pump and nonlinear coupling. In practical cavity systems, our entanglement-assisted protocol surpasses the non-assisted fundamental limit of the efficiency-bandwidth product and reduces the threshold cooperativity for positive quantum capacity by a factor proportional to two-mode squeezing gain. Given a fixed cooperativity, our approach increases the broadband quantum capacity by orders of magnitude. The entanglement-assisted advantage is robust to ancilla loss and cavity detuning.

Shi, Haowei [Southern California U.] (ORCID:000000↗
DOE OSTI2022

Benefits of using multiple Raman laser wavelengths for characterizing defects in a UO 2 matrix

Abstract Raman spectroscopy is one of the most useful techniques for studying the structure of UO 2 and changes due to specific defects caused by doping, changes in stoichiometry, irradiation, or heating under oxidizing conditions. In this paper, we illustrate several aspects of the application of Raman techniques to the study of UO 2 , including the use of wavelength‐dependent excitation (455, 532, and 785 nm) to assess the effects of doping (Nd, Th, and Zr), ion irradiation, and in situ heating and oxidation (UO 2 to U 3 O 8 ). Additionally, we show examples of how correlative microscopy is possible using electron backscatter diffraction combined with Raman maps of specific vibration bands or of laser‐induced luminescence generated by rare‐earth dopants in the matrix. For each of these applications, we suggest optimal excitation wavelengths that vary depending on the desired data. Blue (455 nm) excitation tends to promote oxidation even at low powers, but because Raman spectra change little with doping, irradiation‐induced changes are easier to observe. Green (532 nm) excitation is optimal for observing electron–phonon resonance effects in UO 2 and offers a good compromise for high‐temperature oxidation experiments, delivering high‐quality spectra for both UO 2 and U 3 O 8 . Infrared (785 nm) excitation is best for observing “defect” bands associated with doping in UO 2 , as changes with irradiation are small. Raman spectroscopy is particularly suited for studying the stability of UO 2 towards oxidation in the presence of dopants simulating fission products, where electron–phonon resonant effects, dopant ion luminescence, and mapping can be used together to investigate structural rearrangement as a function of temperature. These techniques can offer insight into microstructural changes in UO 2 fuels at higher burnups envisioned in future reactors.

42 ENGINEERING↗
DOE OSTI2023

Switching limits of top-gated carbon nanotube field-effect transistors

The performance limits of carbon nanotube field-effect transistors (CNFETs) based on a recently reported process are studied by computational techniques at temperatures between 300 K and 4 K. Here, the impact of band-to-band tunneling (BTBT) and source-to-drain tunneling (SDT) is examined for devices with varying gate length through the use of simulations based on the non-equilibrium Green’s function (NEGF) formalism, and calibrated to measurements. Additionally, the case of junctionless chemical doping profiles is analyzed in contrast to electrostatic doping recently reported for test structures. The switching limits of CNFETs are further explored for devices based on carbon nanotubes (CNTs) with more favorable electronic structures.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2024

Thermal Conversion of Ultrathin Nickel Hydroxide for Wide Band Gap 2D Nickel Oxides

Wide band gap (WBG) semiconductors (E g > 2.0 eV) are integral to the advancement of next-generation electronics, optoelectronics, and power industries owing to their capability for high-temperature operation, high breakdown voltage, and efficient light emission. Enhanced power efficiency and functional performance can be attained through miniaturization, specifically via the integration of device fabrication into a two-dimensional (2D) structure enabled by WBG 2D semiconductors. However, as an essential subgroup of WBG semiconductors, 2D transition metal oxides (TMOs) remain largely underexplored in terms of physical properties and applications in 2D optoelectronic devices, primarily due to the scarcity of sufficiently large 2D crystals. Thus, our goal is to develop synthesis pathways for 2D TMOs possessing large crystal domains (e.g., >10 μm), expanding the 2D TMO family and providing insights for future engineering of 2D TMOs. Here, we demonstrate the synthesis of WBG 2D nickel oxide (NiO) (E g > 2.7 eV) thermally converted from 2D nickel hydroxide (Ni(OH) 2 ) with a lateral domain size larger than 10 μm. Moreover, the conversion process is investigated using various microscopic techniques, such as atomic force microscopy, Raman spectroscopy, transmission electron microscopy, and X-ray photoelectron spectroscopy, providing significant insights into morphology and structural variations under different oxidative conditions. The electronic structure of the converted Ni x O y is further investigated using multiple soft X-ray spectroscopies, such as X-ray absorption and emission spectroscopies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Flat Bands in Magic-Angle Bilayer Photonic Crystals at Small Twists

The new physics of magic-angle twisted bilayer graphene (TBG) motivated extensive studies of flat bands hosted by moiré superlattices in van der Waals structures, inspiring the investigations into their photonic counterparts with potential applications including Bose-Einstein condensation. However, correlation between photonic flat bands and bilayer photonic moiré systems remains unexplored, impeding further development of moiré photonics. In this work, we formulate a coupled-mode theory for low-angle twisted bilayer honeycomb photonic crystals as a close analogy of TBG, discovering magic-angle photonic flat bands with a non-Anderson-type localization. Moreover, the interlayer separation constitutes a convenient degree of freedom in tuning photonic moiré bands without high pressure. Furthermore, a phase diagram is constructed to correlate the twist angle and separation dependencies to the photonic magic angles. Our findings reveal a salient correspondence between fermionic and bosonic moiré systems and pave the avenue toward novel applications through advanced photonic band or state engineering.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Slip delocalization and diffusion mediated carbide formation during fatigue of a nickel-base superalloy

Fatigue crack initiation at high temperatures occurs at microscopic fatigue shear bands that form near twin boundaries in polycrystalline nickel-base superalloys that contain minimal metallurgical defects. The associated dislocation sub-structure is complex and dependent on thermal and mechanical conditions. Here we show the formation of fine-scale carbide precipitates along these fatigue shear bands in a nickel-base superalloy during fatigue above 650 °C. The formation of carbide precipitates is studied using calculations of bulk and pipe diffusion. The contribution of pipe diffusion is observed to be critical in the formation of fine-scale carbides and occurs coincident with the delocalization of slip during fatigue.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Doping of Cr in Graphene Using Electron Beam Manipulation for Functional Defect Engineering

Chromium atoms in graphene have been proposed to exhibit magnetic moments and spin-selective conducting states depending on the local bonding geometry within the graphene structure, which could lead to interesting applications in spintronics. Despite this interest, there are few direct experimental reports of Cr dopants in graphene even though it is theorized to be stable. Here, we demonstrate the introduction of single Cr dopant atoms into the graphene lattice and onto graphene edges through the controlled use of a focused electron beam in a scanning transmission electron microscope. Here, we show local control of doping locations, and when coupled with targeted in situ milling during scanning of the e-beam, these strategies demonstrate an important component of the fabrication of tailored nanostructured devices in the electron microscope. The approach is validated with first-principles calculations to understand synthesis pathways during fabrication and reveal the energetics and local properties of Cr atoms embedded in graphene; for example, Cr doping can convert graphene into a magnetic and semiconducting material, which suggests Cr-doped graphene can be used as a building block for potential electronic devices and a means to construct them.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Stretchable Photodiodes with Polymer-Engineered Semiconductor Nanowires for Wearable Photoplethysmography

Healthcare systems worldwide have been stressed to provide sufficient resources to serve the increasing and aging population in our society. The situation became more challenging at the time of pandemic. Technology advancement, especially the adoption of wearable health monitoring devices, has provided an important supplement to current clinical equipment. Most health monitoring devices are rigid, however, human tissues are soft. Such a difference has prohibited intimate contact between the two and jeopardized wearing comfortableness, which hurdles measurement accuracy especially during longtime usage. Here, in this work, we report a soft and stretchable photodiode that can conformally adhere onto the human body without any pressure and measure cardiovascular variables for an extended period with higher reliability than commercial devices. The photodiode used a composite light absorber consisting of an organic bulk heterojunction embedded into an elastic polymer matrix. It is discovered that the elastic polymer matrix not only improves the morphology of the bulk heterojunction for obtaining the desired mechanical properties but also alters its electronic band structure and improves the electrical properties that lead to a reduced dark current and enhanced photovoltage in the stretchable photodiode. The work has demonstrated high fidelity measurements and longtime monitoring of heat rate variability and oxygen saturation, potentially enabling next-generation wearable photoplethysmography devices for point-of-care diagnosis of cardiovascular diseases in a more accessible and affordable way.

77 NANOSCIENCE AND NANOTECHNOLOGY↗