Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “band alignment”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Directional dependence of the event-by-event neutron-γ multiplicity correlations in 252 Cf(sf)

We differentiate the event-by-event n-γ multiplicity data from 252 Cf(sf) with respect to the energies of the emitted particles as well as their relative angles of emission. We determine that neutron emission enhances γ-ray emission around 0:7 and 1:2 MeV, but the only directional alignment was observed for E γ ≤ 0:7 MeV and tended to be parallel and antiparallel to neutrons emitted in the same event. The emission of γ rays at other energies was determined to be nearly isotropic. The presence of the emission and alignment enhancements is explained by positive correlations between neutron emission and quadrupole γ-ray emission along rotational bands in the de-exciting fragments. This observation corroborates the hypothesis of positive correlations between the angular momentum of a fragment and its intrinsic excitation energy. The results of this work are especially relevant in view of the recent theoretical and experimental interest in the generation of angular momentum in fission. Specifically, we have determined an alignment of the fragments angular momenta in a direction perpendicular to the direction of motion. We interpret the lack of n-γ angular correlations for fission fragments near closed shells as a weakening of the alignment process for spherical nuclei. Lastly, we have observed that statistical γ rays are emitted isotropically, indicating that the average angular momentum removed by this radiation is small. These results, and the analysis tools presented in this work, represent a stepping stone for future analysis of n-γ emission correlations and their connection to angular momentum properties.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Single domain spectroscopic signatures of a magnetic kagome metal

Magnetic kagome metals host complex electronic states and real-space magnetic textures, but their small and temperature-dependent magnetic domains make experimental access difficult. Here we show that micro-focused circular-dichroic photoemission spectroscopy enables spectroscopic access to individual magnetic domains in the kagome metal DyMn 6 Sn 6 at low temperature. By tuning to element-specific electronic states, we image domain contrast associated with Dy 4f levels and detect corresponding signatures from Mn core states. The energy dependence of the dichroic response is consistent with modeling and indicates ferrimagnetic alignment between Dy and Mn local moments. Measurements of Mn 3d-derived valence bands, supported by first-principles calculations, reveal features related to orbital magnetization. These results establish element- and orbital-resolved spectroscopy of single magnetic domains and enable studies of magnetic textures and electronic structure in complex magnetic quantum materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
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 OSTI2022

Cylindrical C 96 Fullertubes: A Highly Active Metal‐Free O 2 ‐Reduction Electrocatalyst

Abstract A new isolation protocol was recently reported for highly purified metallic Fullertubes D 5h ‐C 90 , D 3d ‐C 96 , and D 5d ‐C 100, which exhibit unique electronic features. Here, we report the oxygen reduction electrocatalytic behavior of C 60 , C 70 (spheroidal fullerenes), and C 90 , C 96 , and C 100 (tubular fullerenes) using a combination of experimental and theoretical approaches. C 96 (a metal‐free catalyst) displayed remarkable oxygen reduction reaction (ORR) activity, with an onset potential of 0.85 V and a halfway potential of 0.75 V, which are close to the state‐of‐the‐art Pt/C benchmark catalyst values. We achieved an excellent power density of 0.75 W cm −2 using C 96 as a modified cathode in a proton‐exchange membrane fuel cell, comparable to other recently reported efficient metal‐free catalysts. Combined band structure (experimentally calculated) and free‐energy (DFT) investigations show that both favorable energy‐level alignment active catalytic sites on the carbon cage are responsible for the superior activity of C 96 .

Sanad, Mohamed Fathi↗
DOE OSTI2026

Modulating Mid-Gap Electronic States Through Site-Selective Modification in B-Pbx/B'-CuyV2O5/CdS Heterostructures for Photocatalytic Hydrogen Evolution

We interfaced ..beta..-Pbx/..beta..'-CuyV2O5 compounds, with varying stoichiometries of precisely positioned Pb-ions (x) and Cu-ions (y) in interstitial sites along a tunnel-structured ?-V2O5 framework, with cysteine-capped CdS (cysCdS) quantum dots (QDs) to yield heterostructured photocatalysts. ..beta..-Pbx/..beta..'-CuyV2O5 compounds exhibit midgap electronic states with orbital contributions from both Cu 3d and stereochemically active Pb 6s states that show distinctive light-initiated reactivity with photoexcited QDs. ..beta..-Pbx/..beta..'-CuyV2O5/CdS heterostructures were prepared by linker-assisted assembly (LAA). Scanning and transmission electron microscopy, energy-dispersive X-ray spectroscopy, and Raman spectroscopy revealed that cysCdS QDs were deposited onto surfaces of ..beta..-Pbx/..beta..'-CuyV2O5 via LAA. HAXPES revealed that the site-selective positioning of Pb-ions and Cu-ions promoted close energetic alignment of the midgap states of ..beta..-Pbx/..beta..'-CuyV2O5 compounds with the valence-band maximum of cysCdS QDs. Transient absorption spectroscopy revealed that photogenerated holes were transferred from CdS QDs to midgap states of ..beta..-Pbx/..beta..'-CuyV2O5 compounds on time scales <50 ps. Finally, photoelectrochemical and photochemical experiments revealed that ..beta..-Pbx/..beta..'-CuyV2O5/CdS heterostructures promoted the photocatalytic reduction of H+ to H2. In photoelectrochemical experiments, under oxidative conditions, for all ..beta..-Pbx/..beta..'-CuyV2O5/CdS heterostructures, H2 was evolved at a Pt counter electrode while a sacrificial donor was oxidized at the heterostructure-functionalized working electrode. In contrast, under reductive conditions, for ..beta..-Pb0.152V2O5/CdS and ..beta..-Pbx/..beta..'-CuyV2O5/CdS heterostructures, H2 was evolved at the working electrode. In photochemical experiments, dispersed ..beta..-Pbx/..beta..'-CuyV2O5/CdS heterostructures promoted the reduction of H+ to H2 under white-light illumination; ..beta..'-Cu0.55V2O5/CdS and ..beta..-Pbx/..beta..'-CuyV2O5/CdS heterostructures, for which midgap states have Cu 3d orbital character, generated 2-fold more H2 than ..beta..-Pb0.152V2O5/CdS heterostructures. Cu-ion insertion thus appends additional acceptor surface states that improve ligand-mediated hole transfer from photoexcited QDs, but such states are intrinsically limited in mediating hole transport to the substrate as a result of the low mobility of holes in narrow Cu 3d-states. Our results reveal that the density and orbital character of midgap states of ..beta..-Pbx/..beta..'-CuyV2O5 compounds, tunable through recently developed site-selective ion insertion strategies, determine efficiencies of charge-transfer and charge-transport mechanisms that underpin photocatalysis.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Core of 25 F in the rotational model

In a recent experiment, carried out at the Radioactive Isotope Beam Factory/RIKEN, the 25 F(p,2p) 24 O reaction was studied at 270 MeV/A in inverse kinematics. Derived spectroscopic factors suggest that the effective core of 25 F significantly differs from a free 24 O nucleus. We interpret these results within the particle-rotor model and show that the experimental level scheme of 25 F can be understood in the rotation-aligned coupling scheme with its 5/2$^{+}_{1}$ ground state as the bandhead of a decoupled band. Here, the excitation energies of the observed 1/2$^{+}_{1}$ and 9/2$^{+}_{1}$ states correlate strongly with the rotational energy of the effective core, seen by the odd proton, and allow us to estimate its 2 + energy at ≈3.2MeV and a moderate quadrupole deformation ϵ 2 ≈0.15. The measured fragmentation of the πd 5/2 single-particle strength is discussed, and some further experiments suggested.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Strong electron–phonon coupling in magic-angle twisted bilayer graphene

The unusual properties of superconductivity in magic-angle twisted bilayer graphene (MATBG) have sparked considerable research interest. However, despite the dedication of intensive experimental efforts and the proposal of several possible pairing mechanisms, the origin of its superconductivity remains elusive. Here, by utilizing angle-resolved photoemission spectroscopy with micrometre spatial resolution, we reveal flat-band replicas in superconducting MATBG, where MATBG is unaligned with its hexagonal boron nitride substrate. These replicas show uniform energy spacing, approximately 150 ± 15 meV apart, indicative of strong electron–boson coupling. Strikingly, these replicas are absent in non-superconducting twisted bilayer graphene (TBG) systems, either when MATBG is aligned to hexagonal boron nitride or when TBG deviates from the magic angle. Calculations suggest that the formation of these flat-band replicas in superconducting MATBG are attributed to the strong coupling between flat-band electrons and an optical phonon mode at the graphene K point, facilitated by intervalley scattering. These findings, although they do not necessarily put electron–phonon coupling as the main driving force for the superconductivity in MATBG, unravel the electronic structure inherent in superconducting MATBG, thereby providing crucial information for understanding the unusual electronic landscape from which its superconductivity is derived.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Strong interlayer interactions in bilayer and trilayer moiré superlattices

Moiré superlattices constructed from transition metal dichalcogenides have demonstrated a series of emergent phenomena, including moiré excitons, flat bands, and correlated insulating states. All of these phenomena depend crucially on the presence of strong moiré potentials, yet the properties of these moiré potentials, and the mechanisms by which they can be generated, remain largely open questions. Here, we use angle-resolved photoemission spectroscopy with submicron spatial resolution to investigate an aligned WS 2 /WSe 2 moiré superlattice and graphene/WS 2 /WSe 2 trilayer heterostructure. Our experiments reveal that the hybridization between moiré bands in WS 2 /WSe 2 exhibits an unusually large momentum dependence, with the splitting between moiré bands at the Γ point more than an order of magnitude larger than that at K point. In addition, we discover that the same WS 2 /WSe 2 superlattice can imprint an unexpectedly large moiré potential on a third, separate layer of graphene (g/WS 2 /WSe 2 ), suggesting new avenues for engineering two-dimensional moiré superlattices.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Electron correlation and incipient flat bands in the Kagome superconductor CsCr 3 Sb 5

Correlated kagome materials exhibit a compelling interplay between lattice geometry, electron correlation, and topology. In particular, the flat bands near the Fermi level provide a fertile playground for novel many-body states. Here we investigate the electronic structure of CsCr 3 Sb 5 using high-resolution angle-resolved photoemission spectroscopy and ab-initio calculations. Our results suggest that Cr 3d electrons are intrinsically incoherent, showing strong electron correlation amplified by Hund’s coupling. Notably, we identify incipient flat bands close to the Fermi level, which are expected to significantly influence the electronic properties of the system. Across the density-wave-like transition at 55 K, we observe a drastic enhancement of the electron scattering rate, which aligns with the semiconducting-like property at high temperatures. These findings establish CsCr 3 Sb 5 as a strongly correlated Hund’s metal with incipient flat bands near the Fermi level, which provides an electronic basis for understanding its novel properties compared to the weakly correlated AV 3 Sb 5 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Sputtered p-Type Cu x Zn 1– x S Back Contact to CdTe Solar Cells

As thin-film cadmium telluride (CdTe) solar cells gain prominence, one particular challenge is optimizing contacts and their interfaces to transfer charge without losses in efficiency. Back contact recombination is still significant and will prevent CdTe solar technology from reaching its full potential in device efficiency, and transparent back contacts have not been developed for bifacial solar technology or multijunction solar cells. To address these challenges, here we investigate sputtered Cu x Zn 1– x S as a p-type semi-transparent back contact material to thin-film polycrystalline CdTe solar cells at Cu concentrations x = 0.30, 0.45, and 0.60. This material is selected for its high hole conductivity (160–2120 S cm –1 ), wide optical band gap (2.25–2.75 eV), and variable ionization potential (approximately 6–7 eV) that can be aligned to that of CdTe. We report that without device optimization, CdTe solar cells with these Cu x Zn 1– x S back contacts perform as well as control cells with standard ZnTe:Cu back contacts. We observe no reduction in external quantum efficiency, low contact barrier heights of approximately 0.3 eV, and carrier lifetimes on par with those of baseline CdTe. These cells are relatively stable over one year in air, with V OC and efficiency of the x = 0.30 cell decreasing by only 1 and 3%, respectively. Using scanning electron microscopy and scanning transmission electron microscopy to investigate the Cu x Zn 1– x S/CdTe interface, we demonstrate that the Cu x Zn 1– x S layer segregates into a bilayer of Cu-Te-S and Zn-Cd-S, and thermodynamic reaction calculations support these findings. Despite its bilayer formation, the back contact still functions well. This investigation explains some of the physical mechanisms governing the device stack, inspires future work to understand interfacial chemistry and charge transfer, and elicits optimization to achieve higher-efficiency CdTe cells.

14 SOLAR ENERGY↗
DOE OSTI2023

Cloud and Precipitation Experiment at Kennaook (Cape-K) Science Plan

The Cloud and Precipitation Experiment at Kennaook (CAPE-K) will augment ongoing measurements at the Kennaook/Cape Grim Baseline Air Pollution Station (KCG) with components of the U.S. Department of Energy Atmospheric Radiation Measurement (ARM) user facility’s second Mobile Facility (AMF2) in a deployment that is scheduled to extend from April 2024 through September 2025. Located at Kennaook/Cape Grim on the northwestern tip of Tasmania (40.68° S, 144.69° E), KCG has produced the longest and most consequential record of Southern Hemisphere aerosol and gas-phase chemistry; however, extensive cloud and precipitation measurements have not been collected at this site. CAPE-K is motivated by the fact that model uncertainty in the surface radiation budget due to clouds and precipitation remain significant in this region, where strong latitudinal gradients in cloud feedbacks are found and there are strong and well-documented seasonal variations in marine aerosol properties. Satellite data suggest that cloud properties co-vary with the seasonal cycle in aerosol in the Southern Ocean (SO), yet detailed vertically resolved measurements of cloud and precipitation in the marine boundary layer are sparse. CAPE-K will provide the first such seasonal cycle of measurements in this important latitude band. CAPE-K will provide detailed cloud and precipitation observations over two winter seasons and align with complementary high-value-add activities planned by Australian colleagues, including a voyage of the Research Vessel Investigator (RVI) in May 2025 that will conduct measurements just offshore of KCG.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Long-term Evolution of Tightly Packed Stellar Black Holes in AGN Disks: Formation of Merging Black Hole Binaries via Close Encounters

We study the long-term evolution of two or more stellar black holes (BHs) on initially separated but unstable circular orbits around a supermassive BH (SMBH). Such a close-packed orbital configuration can naturally arise from BH migrations in the AGN disk. Dynamical instability of the orbits leads to recurring close encounters between two BHs, during which the BH separation r p becomes less than the Hill radius R H . In rare very close encounters, a tight merging BH binary can form with the help of gravitational wave emission. We use N-body simulations to study the time evolution of close encounters of various degrees of closeness. For a typical "SMBH+2BH" system, the averaged cumulative number of close encounters (with r p ≲ R H ) scales approximately as ∝ t 0.5 . The minimum encounter separation r p follows a cumulative distribution P( p ) ∝ r p for r p « R H . We obtain a semi-analytical expression for the averaged rate of binary captures that lead to BH mergers. Our results suggest that close-packed BHs in AGN disks may take a long time (≳10 7 orbits around the SMBH) to experience a sufficiently close encounter and form a bound binary. This time can be shorter if the initial BH orbits are highly aligned. The BH binary mergers produced in this scenario have high eccentricities when entering the LIGO band and broad distribution of orbital inclinations relative to the original AGN disk. We explore the effects of the gas disk and find that simple gas drags on the BHs do not necessarily lead to an enhanced BH binary capture rate.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Tunable Electronic Energy Level Alignment and Exciton Diversity in Organic–Inorganic van der Waals Heterostructures

van der Waals stacking of two-dimensional (2D) materials offers a powerful platform for engineering material interfaces with tailored electronic and optical properties. While most van der Waals multilayers have featured inorganic monolayers, incorporating molecular monolayers introduces additional degrees of tunability and functionality. Here, in this study, we investigate hybrid bilayers composed of atomically thin perylene-based molecular crystals interfaced with monolayer transition metal dichalcogenides (TMDs), specifically MoS 2 and WS 2 . Using the ab initio many-body perturbation theory within the GW approximation and the Bethe-Salpeter equation approach, we predict emergent properties beyond those of the isolated constituent systems. Notably, we find substantial renormalization of monolayer molecular crystal band gap due to TMD-induced polarization. Furthermore, by varying the TMD monolayer, we demonstrate tuning of the energy level alignment of the bilayer and subsequent control over a diversity of lowest-energy excitons, which include strongly bound hybrid excitons and long-lived charge-transfer excitons. These findings establish organic-inorganic van der Waals heterostructures as a promising class of materials for tunable optoelectronic devices and quantum excitonic phenomena, expanding the design space for low-dimensional systems.

GW-BSE calculations↗
DOE OSTI2026

Exploring the potential of using L-Band InSAR for the mapping of flooded vegetation in tropical wetlands

Wetlands play a critical role in global water and carbon cycles, yet monitoring their water extent remains difficult, particularly beneath dense vegetation. SAR-based techniques such as backscatter thresholding are limited by complex scattering mechanisms, while fully polarimetric SAR (PolSAR) data capable of detecting doublebounce scattering remain scarce. To address these challenges, this study evaluates the potential of Interferometric SAR (InSAR) for mapping water surfaces beneath vegetation, termed flooded vegetation, using the Atrato floodplain in Colombia as a case study. We develop an automated workflow combining InSAR fringe detection with local phase homogeneity analysis and random sampling of processing parameters to generate probabilistic flooded vegetation maps. Applied to ALOS PALSAR-1 L-band image pairs from 2007–2011, the workflow captures seasonal fluctuations in flooded extent ranging from 500 to 1,500 km2. Compared to other L-band SAR inundation products, the InSAR-based maps identify broader flooded areas, with ~70% agreement in pairwise comparisons. Around 84% of detections align with existing wetland inventories and seasonal changes correspond with regional hydrological indicators, including terrestrial water storage anomalies and water gauge measurements. PolSAR analysis shows that InSAR complements backscatter-based methods by detecting inundation in areas with weak double-bounce signals. These findings suggest that combining InSAR with backscatter-based methods can improve detection of flooded vegetation, which is especially relevant for the upcoming NISAR mission that will offer frequent global L-band observations.

Coastal inundation↗
DOE OSTI2024

Photoluminescence mapping of laser-damaged β-Ga 2 O 3

Here, photoluminescence (PL) mapping was utilized to investigate damage in β-Ga 2 O 3 epilayers induced by 1064 nm laser pulses. The intensity and position of the intrinsic UV band were determined and plotted as a false-color image. Two types of damage were identified: circular damage and damage cracks. Circular damage shows lower UV PL intensity than the surrounding material with color centers in a “halo” around the damaged region. Damage cracks are aligned with the a and c axes and show higher PL intensity than undamaged material. Defects in the as-grown material were revealed by shifts in the UV band energy.

36 MATERIALS SCIENCE↗
DOE OSTI2022

A survey of pedestal magnetic fluctuations using gyrokinetics and a global reduced model for microtearing stability

This article presents a global reduced model for slab-like microtearing modes (MTMs) in the H-mode pedestal, which reproduces distinctive features of experimentally observed magnetic fluctuations, such as chirping and discrete frequency bands at noncontiguous mode numbers. Our model, importantly, includes the global variation of the diamagnetic frequencies, which is necessary to reproduce the experimental observations. The key insight underlying this model is that MTM instability is enabled by the alignment of a rational surface with the peak in the profile of the diamagnetic frequency. Conversely, MTMs are strongly stabilized for toroidal mode numbers for which these quantities are misaligned. This property explains the discrete fluctuation bands in several DIII-D and JET discharges, which we survey using our reduced model in conjunction with global gyrokinetic simulations. A fast yet accurate reduced model for MTMs enables rapid interpretation of magnetic fluctuation data from a wide range of experimental conditions to help assess the role of MTM in the pedestal.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Pressure‐Dependent “Insulator–Metal–Insulator” Behavior in Sr‐Doped La 3 Ni 2 O 7

Abstract Recently, superconductivity at high temperatures is observed in bulk La 3 Ni 2 O 7−δ under high pressure. However, the attainment of high‐purity La 3 Ni 2 O 7−δ single crystals remains a formidable challenge. Here, the crystal structure and physical properties of single crystals of Sr‐doped La 3 Ni 2 O 7 synthesized at high pressure (20 GPa) and high temperature (1400 °C) are reported. Through single crystal X‐ray diffraction, it is shown that high‐pressure‐synthesized paramagnetic Sr‐doped La 3 Ni 2 O 7 crystallizes in an orthorhombic structure with Ni─O─Ni bond angles of 173.4(2)° out‐of‐plane and 175.0(2)°and 176.7(2)°in plane. The substitution of Sr alters in band filling and the ratio of Ni 2+ /Ni 3+ in Sr‐doped La 3 Ni 2 O 7 , aligning them with those of “La 3 Ni 2 O 7.05” , thereby leading to significant modifications in properties under high pressure relative to the unsubstituted parent phase. At ambient pressure, Sr‐doped La 3 Ni 2 O 7 exhibits insulating properties, and the conductivity increases as pressure goes up to 10 GPa. However, upon further increasing pressure beyond 10.7 GPa, Sr‐doped La 3 Ni 2 O 7 transits back from a metal‐like behavior to an insulator. The insulator–metal–insulator trend under high pressure dramatically differs from the behavior of the parent compound La 3 Ni 2 O 7−δ , despite their similar behavior in the low‐pressure regime. These experimental results underscore the considerable challenge in achieving superconductivity in nickelates.

36 MATERIALS SCIENCE↗