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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Search for new phenomena in three- or four-lepton events in pp collisions at $\sqrt{s}$ = 13 TeV with the ATLAS detector

A search with minimal model dependence for physics beyond the Standard Model in events featuring three or four charged leptons (3ℓ and 4ℓ, ℓ = e,μ) is presented. The analysis aims to be sensitive to a wide range of potential new-physics theories simultaneously. This analysis uses data from pp collisions delivered by the Large Hadron Collider at a centre-of-mass energy of $\sqrt{s}$ = 13 TeV and recorded with the ATLAS detector, corresponding to the full Run 2 dataset of 139 fb -1 . The 3ℓ and 4ℓ phase space is divided into 22 event categories according to the number of leptons in the event, the missing transverse momentum, the invariant mass of the leptons, and the presence of leptons originating from a Z-boson candidate. These event categories are analysed independently for the presence of deviations from the Standard Model. No statistically significant deviations from the Standard Model predictions are observed. Upper limits for all signal regions are reported in terms of the visible cross-section.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Widely Tunable Berry Curvature in the Magnetic Semimetal Cr 1+ δ Te 2

Abstract Magnetic semimetals have increasingly emerged as lucrative platforms hosting spin‐based topological phenomena in real and momentum spaces. Cr 1+ δ Te 2 is a self‐intercalated magnetic transition metal dichalcogenide (TMD), which exhibits topological magnetism and tunable electron filling. While recent studies have explored real‐space Berry curvature effects, similar considerations of momentum‐space Berry curvature are lacking. Here, the electronic structure and transport properties of epitaxial Cr 1+ δ Te 2 thin films are systematically investigated over a range of doping, δ (0.33 – 0.71). Spectroscopic experiments reveal the presence of a characteristic semi‐metallic band region, which shows a rigid like energy shift with δ. Transport experiments show that the intrinsic component of the anomalous Hall effect (AHE) is sizable and undergoes a sign flip across δ. Finally, density functional theory calculations establish a link between the doping evolution of the band structure and AHE: the AHE sign flip is shown to emerge from the sign change of the Berry curvature, as the semi‐metallic band region crosses the Fermi energy. These findings underscore the increasing relevance of momentum‐space Berry curvature in magnetic TMDs and provide a unique platform for intertwining topological physics in real and momentum spaces.

36 MATERIALS SCIENCE↗
NASA NTRS2005

Simulation of Laser Cooling and Trapping in Engineering Applications

An advanced computer code is undergoing development for numerically simulating laser cooling and trapping of large numbers of atoms. The code is expected to be useful in practical engineering applications and to contribute to understanding of the roles that light, atomic collisions, background pressure, and numbers of particles play in experiments using laser-cooled and -trapped atoms. The code is based on semiclassical theories of the forces exerted on atoms by magnetic and optical fields. Whereas computer codes developed previously for the same purpose account for only a few physical mechanisms, this code incorporates many more physical mechanisms (including atomic collisions, sub-Doppler cooling mechanisms, Stark and Zeeman energy shifts, gravitation, and evanescent-wave phenomena) that affect laser-matter interactions and the cooling of atoms to submillikelvin temperatures. Moreover, whereas the prior codes can simulate the interactions of at most a few atoms with a resonant light field, the number of atoms that can be included in a simulation by the present code is limited only by computer memory. Hence, the present code represents more nearly completely the complex physics involved when using laser-cooled and -trapped atoms in engineering applications. Another advantage that the code incorporates is the possibility to analyze the interaction between cold atoms of different atomic number. Some properties that cold atoms of different atomic species have, like cross sections and the particular excited states they can occupy when interacting with each other and light fields, play important roles not yet completely understood in the new experiments that are under way in laboratories worldwide to form ultracold molecules. Other research efforts use cold atoms as holders of quantum information, and more recent developments in cavity quantum electrodynamics also use ultracold atoms to explore and expand new information-technology ideas. These experiments give a hint on the wide range of applications and technology developments that can be tackled using cold atoms and light fields. From more precise atomic clocks and gravity sensors to the development of quantum computers, there will be a need to completely understand the whole ensemble of physical mechanisms that play a role in the development of such technologies. The code also permits the study of the dynamic and steady-state operations of technologies that use cold atoms. The physical characteristics of lasers and fields can be time-controlled to give a realistic simulation of the processes involved such that the design process can determine the best control features to use. It is expected that with the features incorporated into the code it will become a tool for the useful application of ultracold atoms in engineering applications. Currently, the software is being used for the analysis and understanding of simple experiments using cold atoms, and for the design of a modular compact source of cold atoms to be used in future research and development projects. The results so far indicate that the code is a useful design instrument that shows good agreement with experimental measurements (see figure), and a Windows-based user-friendly interface is also under development.

Ramirez-Serrano, Jaime↗
DOE OSTI2022

Generalized design principles for hydrodynamic electron transport in anisotropic metals

Interactions of charge carriers with lattice vibrations, or phonons, play a critical role in unconventional electronic transport of metals and semimetals. Recent observations of phonon-mediated collective electron flow in bulk semimetals, termed electron hydrodynamics, present new opportunities in the search for strong electron-electron interactions in high carrier density materials. Here we present the general transport signatures of such a second-order scattering mechanism, along with analytical limits at the Eliashberg level of theory. We study electronic transport, using ab initio calculations, in finite-size channels of semimetallic ZrSiS and TaAs 2 with and without topological band crossings, respectively. The order of magnitude separation between momentum-relaxing and momentum-conserving scattering length scales across a wide temperature range make both of them promising candidates for further experimental observation of electron hydrodynamics. More generally, our calculations suggest that the hydrodynamic transport regime does not, to first order, rely on the topological nature of the bands. Finally, we discuss general design principles guiding future search for hydrodynamic candidates, based on the analytical formulation and our ab initio predictions. Further, we find that systems with strong electron-phonon interactions, reduced electronic phase space, and suppressed phonon-phonon scattering at temperatures of interest are likely to feature hydrodynamic electron transport. We predict that layered and/or anisotropic semimetals composed of half-filled d shells and light group V/VI elements with lower crystal symmetry are promising candidates to observe hydrodynamic phenomena in the future.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Axis dependent conduction polarity in the air-stable semiconductor, PdSe 2

Axis-dependent conduction polarity (ADCP) is a unique electronic phenomena in which the charge polarity of carrier conduction can differ from p-type to n-type depending on the direction of travel through the crystal. Most materials that exhibit ADCP are metals, and very few semiconducting materials exhibit this effect. Here, in this work, we establish that PdSe 2 , a ~0.5 eV band gap semiconductor that is air- and water-stable, exhibits ADCP, through the growth and characterization of the transport properties of crystals with extrinsic p- and n-type doping levels of Ir and Sb, respectively, in the 10 16 –10 18 cm –3 range. Electron doped PdSe 2 exhibits p-type conduction in the cross-plane direction and n-type conduction along the in-plane directions above an onset temperature of 100–200 K that varies with doping level. Lightly p-doped samples show p-type thermopower in all directions at low temperatures, but above ~360 K the in-plane thermopower turns negative. Density functional theory calculations indicate that the origin of ADCP arises from the complementary effective mass anisotropies in the valence and conduction bands in this material, which facilitate hole transport in the cross-plane direction, and electron transport along the in-plane directions. ADCP occurs at temperatures with sufficient thermal population of both carrier types to overcome the extrinsic doping levels to exploit the effective mass anisotropy. In total, the development of this stable semiconductor in which thermally or optically excited holes and electrons inherently migrate along different directions opens up numerous potential applications in a multitude of technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Electrostatic limits on charge selectivity in ultrahigh charge density polymer membranes

Ion-exchange membranes (IEMs) with ultrahigh charge densities offer the promise of enhanced ion transport for electrochemical technologies, yet the fundamental limits of this membrane design strategy are not yet understood. In this work, we present a systematic study of bis(1-vinyl-3-imidazolium) cross-linked polymer membranes with fixed charge contents ranging from 6 to 9 mol/L[dry polymer], synthesized to isolate the effects of charge density at constant membrane water content. While ionic conductivity increases monotonically with increasing charge density, a sharp decline in charge selectivity is observed for the most densely charged membranes, defying conventional expectations. Structural, thermal, and mechanical analyses reveal a critical onset of network disruption and anomalous ion partitioning behavior in these densely charged membranes. With proper consideration of cross-linker geometry, these results are interpreted using Manning's counter-ion condensation theory, which suggests that closely packed charged cross-linkers amplify inter-chain electrostatic interactions and trigger excess counter-ion condensation. Our findings suggest that, beyond a threshold spacing between fixed charges, increased functionalization may harm rather than help charge selectivity of IEMs.

36 MATERIALS SCIENCE↗
DOE OSTI2024

A reactive electrochemomechanical theory for growth and remodeling of polyelectrolyte hydrogels and application to dynamic polymerization of $\text{DNA}$ hydrogels

Here this study develops a framework for growth and remodeling of active polyelectrolyte hydrogels that accounts for effects of compositional changes on the mechanical response. By developing a reactive electrochemomechanical theory, thermodynamical constraints upon reactive and remodeling processes are elucidated within a general framework that allows any number of chemical reactions to evolve the response of the gel and transfer mass and charge between constituents. Fully coupled, nonlinear constitutive relations are adopted for molar fluxes, allowing exploration of effects including cross-diffusion, electrophoresis, and electro-osmosis. A robust finite element implementation is developed in the open source FEBio software (febio.org) by exploiting an equivalence between electrochemomechanics and mixture theory. The implementation is verified against analytical solutions for free swelling, and a proper reduction to a prior chemomechanical theory is demonstrated for neutral gels swollen only by a solvent with no solutes. The theory and implementation are then applied to model the tunable large swelling achieved through dynamic polymerization of DNA crosslinkers seen in our recently developed experimental hydrogel system (Cangialosi et al., 2017). A novel constitutive model for reaction-driven evolution of the locking stretch λ L in a non-Gaussian mechanical free energy was developed, where the increasing concentration of DNA crosslinkers makes further swelling energetically favorable. With a single free parameter, excellent agreement was found between measured and predicted equilibrium swelling ratios. This study demonstrated the ability to extend the electrochemomechanical framework to include chemical reactions and composition-aware constitutive models, and showed that development of reactive models allows simulation of complex dynamic polymerization phenomena not treated before. The theoretical frame here can be further expanded in scope to incorporate additional non-ideal and nonlinear phenomena.

42 ENGINEERING↗
DOE OSTI2023

Staggered scheme for the compressible fluctuating hydrodynamics of multispecies fluid mixtures

Here, we present a numerical formulation for the solution of nonisothermal, compressible Navier-Stokes equations with thermal fluctuations to describe mesoscale transport phenomena in multispecies fluid mixtures. The novelty of our numerical method is the use of staggered grid momenta along with a finite volume discretization of the thermodynamic variables to solve the resulting stochastic partial differential equations. The key advantages of the numerical scheme are that it significantly simplifies the discretization of diffusive and stochastic momentum fluxes into a more compact form, and it provides an unambiguous prescription of boundary conditions involving pressure. The staggered grid scheme more accurately reproduces the equilibrium static structure factor of hydrodynamic fluctuations in gas mixtures compared to a collocated scheme described previously by Balakrishnan et al. [Phys. Rev. E 89, 013017 (2014)1539-375510.1103/PhysRevE.89.013017]. The numerical method is tested for ideal noble gases mixtures under various nonequilibrium conditions, such as applied thermal and concentration gradients, to assess the role of cross-diffusion effects, such as Soret and Dufour, on the long-ranged correlations of hydrodynamic fluctuations, which are also more accurately reproduced compared to the collocated scheme. We numerically study giant nonequilibrium fluctuations driven by concentration gradients and fluctuation-driven Rayleigh-Taylor instability in gas mixtures. Wherever applicable, excellent agreement is observed with theory and measurements from the direct simulation Monte Carlo method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Non-Altermagnetic Origin of Exchange Bias Behaviors in Incoherent RuO 2 /Fe Bilayer Heterostructures

Initially identified as a promising altermagnetic (AM) candidate, rutile RuO 2 has since become embroiled in controversy due to contradictory findings of modeling and measurements of the magnetic properties of bulk crystals and thin films. For example, despite observations of a bulk nonmagnetic state using density functional theory, neutron scattering, and muon spin resonance measurements, patterned RuO 2 Hall bars and film heterostructures display magnetotransport signatures of magnetic ordering. Among the characteristics routinely cited as evidence for AM is the observation of exchange bias (EB) in an intimately contacted Fe-based ferromagnetic (FM) layer, which can arise due to interfacial coupling with a compensated antiferromagnet. Here, within this work, the origins of this EB coupling in Ru-capped RuO 2 /Fe bilayers are investigated using polarized neutron diffraction, polarized neutron reflectometry, cross-sectional transmission electron microscopy, and super conducting quantum interference device measurements. These experiments reveal that the EB behavior is driven by the formation of an iron oxide interlayer containing Fe 3 O 4 that undergoes a magnetic transition and pins interfacial moments within Fe at low temperature. These findings are confirmed by comparable measurements of Ni-based heterostructures, which do not display EB coupling, as well as magnetometry of additional Fe/Ru bilayers that display oxide-driven EB coupling despite the absence of the epitaxial RuO 2 layer. While these results do not directly refute the possibility of AM ordering in RuO 2 thin films, they reveal that EB, and related magnetotransport phenomena, cannot alone be considered evidence of this characteristic in the rutile structure due to interfacial chemical disorder.

RuO2↗
NASA NTRS2002

Measurement of Absolute Excitation Cross Sections in Highly-Charged Ions Using Electron Energy Loss and Merged Beams

There is increasing emphasis during this decade on understanding energy balance and phenomena observed in high electron temperature plasmas. The UV spectral return from FUSE, the X-ray spectral return from the HETG on Chandra and the LETGS 011 XMM-Newton are just beginning. Line emissions are almost entirely from highly-charged ions (HCIs) of C, N, 0, Ne, Mg, S, Si, Ca, and Fe. The Constellation-X mission will provide X-ray spectroscopy up to photon energies of 0.12 nm (10 keV) where primary line emitters will be HCIs. A variety of atomic parameters are required to model the stellar and solar plasma. These include cross sections for excitation, ionization, charge-exchange, X-ray emission, direct and indirect recombination, lifetimes and branching ratios, and dependences on l, m mixing by external E and B fields. In almost all cases the atomic quantities are calculated, and few comparisons to experiment have been carried out. Collision strengths and Einstein A-values are required to convert the observed spectral intensities to electron temperatures and densities in the stellar plasma. The JPL electron energy-loss and merged beam approach has been used to measure absolute collision strengths in a number of ions, with critical comparison made to the best available theories.

Chutjian, A.↗
DOE OSTI2024

First-principles investigation of elastic, vibrational, and thermodynamic properties of kagome metals CsM 3 Te 5 (M = Ti, Zr, Hf)

Kagome metals are a unique class of quantum materials characterized by their distinct atomic lattice arrangement, featuring interlocking triangles and expansive hexagonal voids. These lattice structures impart exotic properties, including superconductivity, interaction-driven topological many-body phenomena, and magnetism, among others. The kagome metal CsM 3 ⁢Te 5 (where M = Ti, Zr, or Hf) exhibits both superconductivity and nontrivial topological electronic properties, offering a promising platform for exploring topological superconductivity. This study employs first-principles density functional theory calculations to systematically analyze the elastic, mechanical, vibrational, thermodynamic, and electronic properties of CsM 3 ⁢Te 5 (M = Ti, Zr, Hf). Our calculations reveal that the studied compounds—CsTi 3 ⁢Te 5 , CsZr 3 ⁢Te 5 , and CsHf 3 ⁢Te 5 —are ductile metals with elastic properties akin to the hexagonal Bi and Sb, with average elastic constants, including a bulk modulus of 27 GPa, a shear modulus of 11 GPa, and Young's modulus of 29 GPa. We observe peculiar dispersionless, flat, phonon branches in the vibrational spectra of these metals. Additionally, we thoroughly analyze the symmetries of the zone-center phonon eigenvectors and predict vibrational fingerprints of the Raman- and infrared-active phonon modes. The analysis of thermodynamic properties reveals the Einstein temperature for CsTi 3 ⁢Te 5 , CsZr 3 ⁢Te 5 , and CsHf 3 ⁢Te 5 to be 66, 54, and 53 K, respectively. Our orbital-decomposed electronic structure calculations reveal significant in-plane steric interactions and multiple Dirac band crossings near the Fermi level. We further investigate the role of spin-orbit coupling effect on the studied properties. Furthermore, this theoretical investigation sheds light on the intriguing quantum behavior of kagome metals.

36 MATERIALS SCIENCE↗
NASA NTRS2002

Miniature Heat Transport System for Spacecraft Thermal Control

Loop heat pipes (LHP) are efficient devices for heat transfer and use the basic principle of a closed evaporation-condensation cycle. The advantage of using a loop heat pipe over other conventional methods is that large quantities of heat can be transported through a small cross-sectional area over a considerable distance with no additional power input to the system. By using LHPs, it seems possible to meet the growing demand for high-power cooling devices. Although they are somewhat similar to conventional heat pipes, LHPs have a whole set of unique properties, such as low pressure drops and flexible lines between condenser and evaporator, that make them rather promising. LHPs are capable of providing a means of transporting heat over long distances with no input power other than the heat being transported because of the specially designed evaporator and the separation of liquid and vapor lines. For LHP design and fabrication, preliminary analysis on the basis of dimensionless criteria is necessary because of certain complicated phenomena that take place in the heat pipe. Modeling the performance of the LHP and miniaturizing its size are tasks and objectives of current research. In the course of h s work, the LHP and its components, including the evaporator (the most critical and complex part of the LHP), were modeled with the corresponding dimensionless groups also being investigated. Next, analysis of heat and mass transfer processes in the LHP, selection of the most weighted criteria from known dimensionless groups (thermal-fluid sciences), heat transfer rate limits, (heat pipe theory), and experimental ratios which are unique to a given heat pipe class are discussed. In the third part of the report, two-phase flow heat and mass transfer performances inside the LHP condenser are analyzed and calculated for Earth-normal gravity and microgravity conditions. On the basis of recent models and experimental databanks, an analysis for condensing two-phase flow regimes, pressure gradients, and local heat transfer coefficients using ammonia, propylene, and R134, are carried out.

Ochterbeck, Jay M.↗
NASA NTRS2008

What Might We Learn About Magnetospheric Substorms at the Earth from the MESSENGER Measurements at Mercury?

Satellite observations at the Earth, supported by theory and modeling, have established a close connection between the episodes of intense magnetospheric convection termed substorms and the occurrence of magnetic reconnection. Magnetic reconnection at the dayside magnetopause results in strong energy input to the magnetosphere. This energy can either be stored or used immediately to power the magnetospheric convection that produces the phenomena that collectively define the 'substorm.' However, many aspects of magnetic reconnection and the dynamic response of the coupled solar wind - magnetosphere - ionosphere system at the Earth during substorms remain poorly understood. For example, the rate of magnetic reconnection is thought to be proportional to the local Alfven speed, but the limited range of changes in this solar wind parameter at 1 AU have made it difficult to detect its influence over energy input to the Earth's magnetosphere. In addition, the electrical conductance of the ionosphere and how it changes in response to auroral charged particle precipitation are hypothesized to play a critical role in the development of substorms, but the nature of this electrodynamic interaction remain difficult to deduce from Earth observations alone. The amount of energy the terrestrial magnetosphere can store in its tail, the duration of the storage, and the trigger(s) for its dissipation are all thought to be determined by not only the microphysics of the cross-tail current layer, but also the properties of the coupled magnetosphere - ionosphere system. Again, the separation of microphysics effects from system response has proved very difficult using measurements taken only at the Earth. If MESSENGER'S charged particle and magnetic field measurements confirm the occurrence of terrestrial-style substorms in Mercury's miniature magnetosphere, then it may be possible to determine how magnetospheric convection, field-aligned currents, charged particle acceleration, reconnection, and tail energy storage are influenced by the intense magnetic reconnection expected to be associated with solar wind conditions at 0.3 - 0.5 AU from the Sun and the simplified electrodynamic feed-back anticipated for a planet lacking an ionosphere. MESSENGER observations from its 14 January 2008 Mercury flyby relevant to the occurrence of magnetic reconnection and substorms at Mercury will be discussed.

Slavin, James A.↗
DOE OSTI2024

Investigating two-dimensional adjoint QCD on the lattice

We present our investigations of SU(N) adjoint QCD in two dimensions with one Majorana fermion on the lattice. We determine the relevant parameter range for the simulations with Wilson fermions and present results for Polyakov loop, chiral condensate, and string tension. In the theory with massive fermions, all observables we checked show qualitative agreement between numerical lattice data and theory, while the massless limit is more subtle since chiral and non-invertible symmetry of the continuum theory are explicitly broken by lattice regularization. In thermal compactification, we observe N perturbative vacua for the holonomy potential at high-T with instanton events connecting them, and a unique vacuum at low-T. At finite-N, this is a cross-over and it turns to a phase transition at large-N thermodynamic limit. In circle compactification with periodic boundary conditions, we observe a unique center-symmetric minimum at any radius. In continuum, the instantons in the thermal case carry zero modes (for even N) and indeed, in the lattice simulations, we observe that chiral condensate is dominated by instanton centers, where zero modes are localized. We present lattice results on the issue of confinement vs. screening in the theory and comment on the roles of chiral symmetry and non-invertible symmetry.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Topology and spectral entanglement in cavity-mediated photon scattering

Here, we develop a microscopic diagrammatic theory for cavity-mediated photon scattering in a topological one-dimensional insulator described by the Su–Schrieffer–Heeger model. Within the velocity-gauge formulation, we derive the photon self-energy and vertex corrections arising from virtual electron–hole excitations coupled to a quantized cavity mode, and we evaluate the resulting polariton dispersion and two-photon correlation spectra. Our analysis shows that vacuum fluctuations of the cavity field induce a momentum-resolved self-energy that mixes conduction and valence bands through virtual photon exchange, producing interband hybridization and avoided crossings in the electronic dispersion. This “cavity dressing” is symmetry-dependent, vanishing at the Brillouin-zone edge where the dipole matrix element is zero, and its strength is controlled by the spatial coherence range ζ ≈ (l c /a) 2 of virtual excitations. We further examine how the cavity modifies nonlinear optical observables, including the Kerr nonlinearity and biphoton spectral entanglement, and identify the regimes where these effects become sensitive to the underlying topological phase. The theoretical framework established here provides a unified description of light–matter coupling in topological and polaritonic systems, bridging solid-state cavity QED with the emerging field of cavity-modified quantum materials. Our results suggest that engineered photonic environments can coherently reshape the electronic landscape of topological insulators, offering new routes to control collective electronic and optical phenomena through vacuum-field fluctuations.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Image-enhanced bipolaron formation at organic semiconductor/electrode interfaces

We explore the image charge interaction for organic semiconductor bipolarons near a conducting interface and find that the cross term between one of the constituent charges and the image of its neighbor stabilizes the bipolaron by up to ~0.3 eV, dramatically increasing the concentration of this species near the interface. Using density functional theory calculations for the common hole transport molecule N,N'-bis(3-methylphenyl)- N,N'-diphenylbenzidine, we validate a simple point charge description of this effect and incorporate it within an interface energy level alignment model to predict the density of polarons and bipolarons near the interface. We find that the image effect greatly enhances bipolaron formation in the first few monolayers, leading to the expectation that bipolarons account for more than 1% of the total interface charge in many cases of practical interest. Furthermore, this result reinforces the notion that bipolarons are robust near the contacts of many organic semiconductor devices and thus helps to rationalize their involvement in the phenomenon of unipolar organic magnetoresistance.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Bending effects and optical properties of WSe 2 nanoribbons of topological phase

A WSe 2 monolayer of 1T' phase is a large band gap quantum spin Hall insulator, supporting dissipationless charge and spin transports through the topologically protected edge states. Here, in this work, we explore the nanoribbon forms of 1T' phase WSe 2 by first-principles density functional calculations and the many-body perturbation GW and Bethe-Salpeter equation method. We found that the 1T' WSe 2 nanoribbon can show topological edge states with a ribbon width of ~4-6 nm. Those edge bands show crossing through the Fermi level an odd number of times, with one kind of spin-polarization connecting the valence band continuum and conduction band continuum. The topological features of the edge bands hold even under small and medium bending in the nanoribbon, while large bending induces large band splitting, resulting in a topological switch-off in the edge bands. The semiconducting 1T' WSe2 nanoribbon shows a large tunability with bending in optical absorption spectra and exciton states. The lowest-energy exciton is changed from optically dark in the flat nanoribbon to bright in the bent nanoribbons. These properties in the 1T' WSe 2 nanoribbons suggest potential applications in controllable quantum electronics and exciton-based quantum information processes.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Direct Imaging of Asymmetric Interfaces and Electrostatic Potentials inside a Hafnia–Zirconia Ferroelectric Nanocapacitor

In hafnia-based thin-film ferroelectric devices, chemical phenomena during growth and processing, such as oxygen vacancy formation and interfacial reactions, appear to strongly affect device performance. However, the correlation between the structure, chemistry, and electrical potentials at the nanoscale in these devices is not fully known, making it difficult to understand their influence on device properties. Here, we directly image the composition and electrostatic potential with nanometer resolution in the cross section of a nanocrystalline W/Hf 0.5 Zr 0.5 O 2−δ (HZO)/W ferroelectric capacitor using multimodal electron microscopy. This reveals a 1.4 nm wide tungsten suboxide interfacial layer formed at the bottom interface during fabrication, which introduces a potential dip and leads to asymmetric switching fields. Additionally, we compare the measured potentials to DFT calculations and find it is nearly 3 V lower than expected in the HZO, which appears to be caused by oxygen vacancies and a resulting negative built-in potential. In conclusion, these chemical and electrostatic details are important to characterize and tune to achieve high-performance ferroelectric devices.

Defects in solids↗