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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 1,135 records · Page 63
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Soliton-Dependent Electronic Transport across Bilayer Graphene Domain Wall

Layer-stacking domain wall in bilayer graphene is one type of topological defects that can greatly affect the electronic properties of bilayer graphene and therefore lead to nontrivial transport behaviors. An outstanding question on the layer stacking domain wall is how the electrons hop between two adjacent stacking domains. Here we report the first experimental observation of electronic transport across bilayer graphene domain walls by combining near-field infrared nanoscopy and scanning voltage microscopy techniques. In this work, we observe markedly different electron transport behaviors across the tensile- and shear-type domain walls. The tensile-type domain wall is highly reflective of low-energy incident electrons, but becomes more transparent when the electron density and the Fermi energy are increased by electrostatic gating. In contrast, the shear-type domain wall is always highly transparent at different gate voltages. Such soliton-dependent electronic transport can open up new routes to engineer novel nanoelectronic devices based on layer-stacking domain walls in bilayer graphene.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

Gate field effects on the topological insulator BiSbTeSe 2 interface

Interfaces between two topological insulators are of fundamental interest in condensed matter physics. Inspired by experimental efforts, we study interfacial processes between two slabs of BiSbTeSe 2 (BSTS) via first principles calculations. Topological surface states are absent for the BSTS interface in its equilibrium separation, but our calculations show that they appear if the inter-slab distance is greater than 6 Å. More importantly, we find that topological interface states can be preserved by inserting two or more layers of hexagonal boron nitride between the two BSTS slabs. In experiments, the electric current tunneling through the interface is insensitive to back gate voltage when the bias voltage is small. Using a first-principles based method that allows us to simulate the gate field, we show that at low bias, the extra charge induced by a gate voltage resides on the surface that is closest to the gate electrode, leaving the interface almost undoped. This provides clues to understand the origin of the observed insensitivity of transport properties to back voltage at low bias. Our study resolves a few questions raised in experiment, which does not yet offer a clear correlation between microscopic physics and transport data. We provide a road map for the design of vertical tunneling junctions involving the interface between two topological insulators.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Probing the Mechanical Performance of Micro-architected Porous Structures Through In Situ Characterization and Analysis

Micropores play critical roles in both natural and man-made materials. Such pores take on a variety of shapes and sizes ranging from spherical to irregular sphere-like voids with diameters spanning from the nanometer to millimeter scales. When porous structures are mechanically loaded, the pores direct the stress around their free surfaces, altering the material’s mechanical response relative to fully dense materials. In this study, for the first time, we create micro-architected porous samples using nanolithography and investigate the role of pore morphology by conducting a series of in situ micropillar compression tests in scanning electron microscopy. The findings demonstrate that porosity is the primary factor influencing the mechanical response of these micro-architected materials, as often seen on a macroscopic level. Additionally, we observed that pore geometry had a significant impact on Young’s modulus, yield stress, and strain energy density as a secondary parameter. Then, the extracted Young’s modulus was compared to macroscopic empirical models and determined the analytical models sufficiently described the impact of porosity in the microscopic scale but failed to capture the impact of second-order parameters. Furthermore, these results suggest how porous materials can be tailored to achieve desired mechanical properties based on the engineering applications of interest.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Imaging the electronic and magnetic structure of topological-superconductor proximity systems (Final Report)

The primary goals of the projects supported by this grant involved developing methods to detect and control electronic states that can aid in the construction of quantum-information devices, including quantum computers. Two types of materials are needed to create these electronic states: superconductors and topological insulators. The interplay of the quantum mechanics of these materials can give rise to elusive states known as Majorana fermions. Majorana Fermions have incredible potential for quantum technology; they can in principle encode quantum information non-locally, and can thus form the basis of especially robust qubits – the basic building blocks of quantum computers. A centerpiece goal of this work was to develop a Majorana detection tool called a Scanning Majorana Microscope. This tool was successfully developed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Quantitative assessment of selenium diffusion and passivation in CdSeTe solar cells probed by spatially resolved cathodoluminescence

The introduction of selenium in CdSeTe/CdTe solar cells has led to improved device performances attributed to the passivation of bulk defects. In this work, high-resolution cathodoluminescence experiments are performed on a series of CdSeTe/CdTe thin films with different Se concentrations to quantify the mechanisms and the passivation role of Se. We demonstrate a universal dependence between the Se concentration and the radiative efficiency and a ten-fold enhancement of the luminescence between CdTe and CdSe 0.4 Te 0.6 . Raw luminescence maps are converted into maps of the Se concentration, revealing its graded profile within the stack. We demonstrate the diffusion of Se along CdTe grain boundaries induced by the cadmium chloride annealing treatment and determine the diffusion coefficients, which are more than eight times higher at grain boundaries than in grain interiors. These results provide microscopic insights into the distribution of Se and its impact on the passivation of CdSeTe/CdTe solar cells.

14 SOLAR ENERGY↗
DOE OSTI2023

Charge order and superconductivity in a two-band model for infinite-layer nickelates

The recent discovery of superconductivity in infinite-layer nickelates has drawn considerable attention; however, a consensus on the fundamental building blocks and common ingredients necessary to understand and describe their ground states and emergent properties is lacking. A series of experimental and theoretical studies have suggested that an effective two-band Hubbard model with Ni 3d x 2 -y 2 and rare-earth (R) 5d character may describe the low-energy physics. In this report we study the ground state properties of this two-band model on four-leg cylinders using the density-matrix renormalization group (DMRG) technique to better grasp whether such a simple model can embody the essential physics. A key difference compared to single-band Hubbard materials is that the system is self-doped: even at overall half-filling, the R-band acts as an electron reservoir, hole-doping the Ni-layer and fundamentally altering the physics expected from an undoped antiferromagnet. On the four-leg cylinder, the ground state is consistent with a Luttinger liquid, with anti-phase modulations of the charge density in the Ni- and R-layers having corresponding wavevectors that lock together. Light hole doping away from 1/2 filling releases the locking between the Ni and the R charge modulations, as the electron density in the R-band decreases and eventually becomes exhausted at a hole doping concentration that depends sensitively on the effective splitting between the Ni and the R orbitals. The ground state of the doped system is consistent with a Luther-Emery liquid, possessing quasi-long-range superconducting correlations in the Ni layer, similar to the single-band Hubbard model. Our results are consistent with experimental observations and may help to reveal the microscopic mechanism for pairing and other emergent properties.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Simplified feedback control system for scanning tunneling microscopy

A Scanning Tunneling Microscope (STM) is one of the most important scanning probe tools available to study and manipulate matter at the nanoscale. In a STM, a tip is scanned on top of a surface with a separation of a few Å. Often, the tunneling current between the tip and the sample is maintained constant by modifying the distance between the tip apex and the surface through a feedback mechanism acting on a piezoelectric transducer. This produces very detailed images of the electronic properties of the surface. The feedback mechanism is nearly always made using a digital processing circuit separate from the user computer. Here, we discuss another approach using a computer and data acquisition through the universal serial bus port. We find that it allows successful ultralow noise studies of surfaces at cryogenic temperatures. We show results on different compounds including a type II Weyl semimetal (WTe2), a quasi-two-dimensional dichalcogenide superconductor (2H–NbSe2), a magnetic Weyl semimetal (Co3Sn2S2), and an iron pnictide superconductor (FeSe).

Martín-Vega, Francisco (ORCID:0000000333177833)↗
DOE OSTI2021

High-resolution magnetic microscopy applications using nitrogen-vacancy centers in diamond

Magnetic microscopy with high spatial resolution helps to solve a variety of technical problems in condensed-matter physics, electrical engineering, biomagnetism, and geomagnetism. In this work we used quantum diamond magnetic microscope (QDMM) setups, which use a dense uniform layer of magnetically-sensitive nitrogen-vacancy (NV) centers in diamond to image an external magnetic field using a fluorescence microscope. We used this technique for imaging few-micron ferromagnetic needles used as a physically unclonable function (PUF) and to passively interrogate electric current paths in a commercial 555 timer integrated circuit (IC). As part of the QDMM development, we also found a way to calculate ion implantation recipes to create diamond samples with dense uniform NV layers at the surface. This work opens the possibility for follow-up experiments with 2D magnetic materials, ion implantation, and electronics characterization and troubleshooting.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Real-time interfacial electron dynamics revealed through temporal correlations in x-ray photoelectron spectroscopy

We present a novel technique to monitor dynamics in interfacial systems through temporal correlations in x-ray photoelectron spectroscopy (XPS) signals. To date, the vast majority of time-resolved x-ray spectroscopy techniques rely on pump–probe schemes, in which the sample is excited out of equilibrium by a pump pulse, and the subsequent dynamics are monitored by probe pulses arriving at a series of well-defined delays relative to the excitation. By definition, this approach is restricted to processes that can either directly or indirectly be initiated by light. It cannot access spontaneous dynamics or the microscopic fluctuations of ensembles in chemical or thermal equilibrium. Enabling this capability requires measurements to be performed in real (laboratory) time with high temporal resolution and, ultimately, without the need for a well-defined trigger event. The time-correlation XPS technique presented here is a first step toward this goal. The correlation-based technique is implemented by extending an existing optical-laser pump/multiple x-ray probe setup by the capability to record the kinetic energy and absolute time of arrival of every detected photoelectron. The method is benchmarked by monitoring energy-dependent, periodic signal modulations in a prototypical time-resolved XPS experiment on photoinduced surface-photovoltage dynamics in silicon, using both conventional pump–probe data acquisition, and the new technique based on laboratory time. The two measurements lead to the same result. The findings provide a critical milestone toward the overarching goal of studying equilibrium dynamics at surfaces and interfaces through time correlation-based XPS measurements.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

MORPHOLOGICAL AND RADIATION DAMAGE INFORMED THERMAL PROPERTY PREDICTION IN SCALED GEOMETRIC DOMAINS

This proposed work has the potential to rewrite the way the nuclear industry investigates new fuel and nuclear material designs. The current rubric of nuclear material design has myriad steps in the process, and while certain physics are modeled accurately, each step must be connected in order to obtain an entire description of the process. At present, neutronic, thermal, microstructural, fission product chemistry and migration, and radiation defect analysis (hereafter referred to together as “combined analysis”) are performed, albeit separately. There is no existing method which combines these physics in an attempt to understand the natural interactions between these phenomena. Consequently, the timeline for design, fabrication, experiment, validation, and licensing can take years. A disruptive approach is required to accelerate the development of new technology. This proposed undertaking creates a validated computational framework, generating a new microscopic-to-macroscopic methodology yielding thermal property predictions for nuclear fuels and materials at an engineering spatial scale.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Probing charge density in materials with atomic resolution in real space

The charge distribution in materials at the nanoscale can often explain the origin of macroscopic properties such as localized conductivity or the plasmonic response and illuminate more fundamental changes in the microscopic structure such as changes in chemical bonding characteristics. Previously, direct visualization of the charge density with high spatial resolution was often a missing link in the formation of structure–property relationships, especially in heterogeneous materials systems. Furthermore, recent advancements in microscopy technology have enabled researchers to visualize the charge distribution in materials down to subatomic length scales. In this Technical Review, we discuss the developments in high-resolution real-space charge distribution imaging using diffraction techniques and electron microscopy, with a focus on the recent advancement of four-dimensional scanning transmission electron microscopy, electron holography, and applications to materials interfaces.

Electronic properties and materials↗
DOE OSTI2025

Band-Selective Spin-Charge Separation across the Charge Density Wave Transition in Quasi-1D NbSe 3

Non-Fermi liquid (non-FL) phase is a pivotal enigma in understanding intriguing quantum phases in strongly correlated systems, such as high-temperature superconductivity. Tomonaga-Luttinger liquid (TLL) theory, designed for one-dimensional (1D) systems, serves as one of the microscopic frameworks that elucidates non-FL behavior. Despite its theoretical concreteness, comprehensive experimental verification has remained incomplete. In particular, addressing the persistence of the TLL nature within ordered phases, such as charge density wave (CDW), has posed a significant challenge. We report the observation of TLL characteristics across the CDW transitions in a quasi-1D material NbSe 3 using angle-resolved photoemission spectroscopy. Spin-charge separation, a disentanglement of spin and charge degrees of freedom of electrons, is clearly observed within the band, accompanied by the suppression of spectral weight following a power-law behavior with anticipated temperature scaling. Surprisingly, the spin-charge separation persists even below the CDW transition temperatures, indicating the validity of the TLL nature in the CDW phase. In conclusion, our findings offer a unique opportunity to explore the interplay between the TLL and ordered phases, which could be connected to the interplay between non-FL and ordered phases in strongly correlated systems.

1-dimensional systems↗
DOE OSTI2021

Nodeless kagome superconductivity in LaRu 3 Si 2

We report muon spin rotation (μSR) experiments together with first-principles calculations on microscopic properties of superconductivity in the kagome superconductor LaRu 3 Si 2 with T c ≃ 7K. Below Tc, μSR reveals type-II superconductivity with a single s-wave gap, which is robust against hydrostatic pressure up to 2 GPa. We find that the calculated normal state band structure features a kagome flat band, and Dirac as well as van Hove points formed by the Ru-dz 2 orbitals near the Fermi level. We also find that electron-phonon coupling alone can only reproduce a small fraction of T c from calculations, which suggests other factors in enhancing T c such as the correlation effect from the kagome flat band, the van Hove point on the kagome lattice, and the high density of states from narrow kagome bands. Our experiments and calculations taken together point to nodeless moderate coupling kagome superconductivity in LaRu 3 Si 2 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Understanding and Strategies for Controlled Interfacial Phenomena in Lithium-Ion Batteries and Beyond

Electrolyte chemistry and properties and electrode structure and chemical properties particularly at the interfaces are crucial for the development of advanced battery components. This project focused on elucidating the roles of the electrolyte and electrode on the formation and evolution of the SEI layer and cell electrochemical performance on silicon and on Li metal anodes. For Si nano/microstructures we evaluated lithiation, volume changes, reactivity, and chemo-mechanical transformations as functions of nanoparticle size, shape, presence of coatings, electrolyte composition, electron leakage to the electrolyte, and cycling. For Li metal anodes we provided detailed analyses of the electrode and electrolyte effects on interfacial reactivity and as a function of microstructural evolution and underlying stochasticity as dendrites nucleate and grow. We thoroughly investigated and simulated how the chemistry of the various components of the electrolyte and the electrode architecture may affect the electrochemical reactions as well as cell degradation. A multiscale modeling approach was utilized, where atomistic simulations informed about the microscopic behavior of the system, and intermediate time and length scales were investigated with mesoscopic models. Results were also tested against selected experiments from our collaborators. The combined theoretical-experimental strategy saves costs by utilizing predictions from computational analyses to guide experimentation.

25 ENERGY STORAGE↗
DOE OSTI2021

Examining the Relationship Between the Testate Amoeba Hyalosphenia papilio (Arcellinida, Amoebozoa) and its Associated Intracellular Microalgae Using Molecular and Microscopic Methods

Symbiotic relationships between heterotrophic and phototrophic partners are common in microbial eukaryotes. Among Arcellinida (Amoebozoa) several species are associated with microalgae of the genus Chlorella (Archaeplastida). So far, these symbioses were assumed to be stable and mutualistic, yet details of the interactions are limited. Here, we analyzed 22 single-cell transcriptomes and 36 partially-sequenced genomes of the Arcellinida morphospecies Hyalosphenia papilio, which contains Chlorella algae, to shed light on the amoeba-algae association. By characterizing the genetic diversity of associated Chlorella, we detected two distinct clades that can be linked to host genetic diversity, yet at the same time show a biogeographic signal across sampling sites. Fluorescence and transmission electron microscopy showed the presence of intact algae cells within the amoeba cell. Yet analysis of transcriptome data suggested that the algal nuclei are inactive, implying that instead of a stable, mutualistic relationship, the algae may be temporarily exploited for photosynthetic activity before being digested. Furthermore, differences in gene expression of H. papilio and Hyalosphenia elegans demonstrated increased expression of genes related to oxidative stress. Together, our analyses increase knowledge of this host-symbiont association and reveal 1) higher diversity of associated algae than previously characterized, 2) a transient association between H. papilio and Chlorella with unclear benefits for the algae, 3) algal-induced gene expression changes in the host.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

The Crystal Structure of BaZn 2 Se 2 (OH) 2 Featuring Brownmillerite‐Type Layers

Abstract A bimetallic hydroxychalcogenide, BaZn 2 Se 2 (OH) 2 , was synthesized through hydrothermal pouch methods. The single crystal X‐ray diffraction and electron diffraction indicates that the phase crystallizes in the orthorhombic space group Pnma and is composed of anionic layers [ZnSe 3/3 (OH) 1/1 ] − that are separated and charged balanced by Ba 2+ cations. The [ZnSe 3/3 (OH) 1/1 ] – layer comprises two unique Zn sites, which form interpenetrating zigzag chains with an in‐plane dipole moment and adopts a brownmillerite‐type structural motif. The adjacent layers contain tetrahedrally coordinated Zn chains of opposite handedness related by an inversion center, which cancel the microscopic dipoles to minimize the macroscopic electric polarization. The adoption of a brownmillerite structural motif in BaZn 2 Se 2 (OH) 2 can be rationalized by the distinct charge difference between Se 2− and OH − anions, which creates a sufficient dipole moment in the ZnSe 3 (OH) tetrahedra to allow the occurrence of twisted chains. FTIR spectroscopy confirms the existence of OH − anions and DFT calculations indicate that BaZn 2 Se 2 (OH) 2 is a semiconductor with a direct band gap. This work expands the chemistry of the brownmillerite family from traditional homoanionic oxides to multianion hydroxychalcogenides, offering a new opportunity to explore tunable structural complexity for better design of functional materials.

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

Geochemical and Microstructural Characterization of Shale Rock: A Workflow for Site Evaluation for Energy–Fluids Storage

Shales are a central component of petroleum systems, as source, seal, and unconventional reservoir rocks. Unlike traditional unconventional shale, a newly emerging Caney Shale play is regarded as an unconventional of unconventional shales (UUS), due to its high content of fine-grained materials, lower reservoir porosity, dominance of nanopores, and a scarcity of visible natural fractures. Other developed unconventional shales such as the Woodford and Barnett have larger average pore size, higher porosity, and extensive natural fractures at core scale that contribute to reservoir quality. In this work, the Caney Shale was cored in entirety to characterize its interbedded ductile and reservoir intervals and establish criteria for their recognition. Representative ductile and reservoir intervals known as D2 and R3, respectively, were selected for detailed analysis including variations in elemental composition, mineralogy, facies, and the presence of natural fractures at well and core scales using X-ray fluorescence, X-ray diffraction, and thin section and core description. Characteristics of microstructure and microgeochemistry at nano- and microscales are compared using field emission scanning electron microscopy with energy dispersive spectroscopy and lowpressure nitrogen adsorption isotherms with fractal dimension analysis. The ductile (detrital clay-rich) member D2 is characterized by higher concentrations of Ti and Al and lower Si, while the reservoir R3 (possibly biogenic silica-accumulated) is characterized by lower Ti and Al and higher Si. Eight mixed carbonate–siliciclastic facies are recognized, and R3 shows a higher heterogeneity of facies stacking and average fracture abundance than D2. Further, R3 shows a more microscopically heterogeneous fabric/texture of matrix and a higher microporosity than D2 that has a higher pore surface heterogeneity. A fundamental understanding of the compositional and microstructural characteristics of UUS and further ductile/reservoir intervals will allow for a better assessment of reservoir quality, more effective production of hydrocarbons, and optimized selection of safe caprocks in carbon sequestration and subsurface hydrogen storage.

58 GEOSCIENCES↗
DOE OSTI2023

Hyperbolic exciton polaritons in a van der Waals magnet

Abstract Exciton polaritons are quasiparticles of photons coupled strongly to bound electron-hole pairs, manifesting as an anti-crossing light dispersion near an exciton resonance. Highly anisotropic semiconductors with opposite-signed permittivities along different crystal axes are predicted to host exotic modes inside the anti-crossing called hyperbolic exciton polaritons (HEPs), which confine light subdiffractionally with enhanced density of states. Here, we show observational evidence of steady-state HEPs in the van der Waals magnet chromium sulfide bromide (CrSBr) using a cryogenic near-infrared near-field microscope. At low temperatures, in the magnetically-ordered state, anisotropic exciton resonances sharpen, driving the permittivity negative along one crystal axis and enabling HEP propagation. We characterize HEP momentum and losses in CrSBr, also demonstrating coupling to excitonic sidebands and enhancement by magnetic order: which boosts exciton spectral weight via wavefunction delocalization. Our findings open new pathways to nanoscale manipulation of excitons and light, including routes to magnetic, nonlocal, and quantum polaritonics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗