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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 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Spontaneous time-reversal symmetry breaking in twisted double bilayer graphene

Twisted double bilayer graphene (tDBG) comprises two Bernal-stacked bilayer graphene sheets with a twist between them. Gate voltages applied to top and back gates of a tDBG device tune both the flatness and topology of the electronic bands, enabling an unusual level of experimental control. Metallic states with broken spin and valley symmetries have been observed in tDBG devices with twist angles in the range 1.2–1.3°, but the topologies and order parameters of these states have remained unclear. We report the observation of an anomalous Hall effect in the correlated metal state of tDBG, with hysteresis loops spanning hundreds of mT in out-of-plane magnetic field (B ⊥ ) that demonstrate spontaneously broken time-reversal symmetry. The B ⊥ hysteresis persists for in-plane fields up to several Tesla, suggesting valley (orbital) ferromagnetism. At the same time, the resistivity is strongly affected by even mT-scale values of in-plane magnetic field, pointing to spin-valley coupling or to a direct orbital coupling between in-plane field and the valley degree of freedom.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Magic-angle twisted symmetric trilayer graphene as a topological heavy-fermion problem

Recently, Song and Bernevig [Phys. Rev. Lett. 129, 047601 (2022)] reformulated magic-angle twisted bilayer graphene as a topological heavy fermion problem, and used this reformulation to provide a deeper understanding for the correlated phases at integer fillings. Here, in this work, we generalize this heavy-fermion paradigm to magic-angle twisted symmetric trilayer graphene, and propose a low-energy f–c–d model that reformulates magic-angle twisted symmetric trilayer graphene as heavy localized f modes coupled to itinerant topological semimetalic c modes and itinerant Dirac d modes. Our f–c–d model well reproduces the single-particle band structure of magic-angle twisted symmetric trilayer graphene at low energies for displacement field $\mathcal{E}$ ϵ [0,300]⁢ meV. By performing Hartree-Fock calculations with the f–c–d model for v = 0,–1,–2 electrons per Moiré unit cell, we reproduce all the correlated ground states obtained from the previous numerical Hartree-Fock calculations with the Bistritzer-MacDonald-type model, and we find additional new correlated ground states at high displacement field. Based on the numerical results, we propose a simple rule for the ground states at high displacement fields by using the f–c–d model, and provide analytical derivation for the rule at charge neutrality. We also provide analytical symmetry arguments for the (nearly) degenerate energies of the high-$\mathcal{E}$ ground states at all the integer fillings of interest, and make experimental predictions of which charge-neutral states are stabilized in magnetic fields. Our f–c–d model provides a new perspective for understanding the correlated phenomena in magic-angle twisted symmetric trilayer graphene, suggesting that the heavy fermion paradigm of Song and Bernevig [Phys. Rev. Lett. 129, 047601 (2022)] should be the generic underpinning of correlated physics in multilayer moire graphene structures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Imaging the kinetics of anisotropic dissolution of bimetallic core–shell nanocubes using graphene liquid cells

Chemical design of multicomponent nanocrystals requires atomic-level understanding of reaction kinetics. Here, we apply single-particle imaging coupled with atomistic simulation to study reaction pathways and rates of Pd@Au and Cu@Au core-shell nanocubes undergoing oxidative dissolution. Quantitative analysis of etching kinetics using in situ transmission electron microscopy (TEM) imaging reveals that the dissolution mechanism changes from predominantly edge-selective to layer-by-layer removal of Au atoms as the reaction progresses. Dissolution of the Au shell slows down when both metals are exposed, which we attribute to galvanic corrosion protection. Morphological transformations are determined by intrinsic anisotropy due to coordination-number-dependent atom removal rates and extrinsic anisotropy induced by the graphene window. Our work demonstrates that bimetallic coreshell nanocrystals are excellent probes for the local physicochemical conditions inside TEM liquid cells. Furthermore, single-particle TEM imaging and atomistic simulation of reaction trajectories can inform future design strategies for compositionally and architecturally sophisticated nanocrystals.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2024

Spin-dependent electron transfer in electrochemically transparent van der Waals heterostructures for oxygen evolution reaction

Spin selective catalysis is an emerging approach for improving the thermodynamics and kinetics of reactions. The role of electron spins has been scarcely studied in catalytic reactions. One exception is the oxygen evolution reaction (OER) where strongly correlated metals and oxides are used as catalysts. In OER, spin alignment facilitates the transition of singlet state of the reactant to the triplet state of O 2 . However, the influence of strong correlations on spin exchange mechanism and spin selective thermodynamics of most catalytic reactions remain unclear. Here we decouple the strongly correlated catalyst from the electrolyte to study spin exchange in two-dimensional (2D) magnetic iron germanium telluride (FGT) heterostructure. We demonstrate that transmission of spin and electrochemical information between the catalyst and the reactant can occur through quantum exchange interaction despite the catalyst of FGT being completely encapsulated by graphene or hexagonal boron nitride (hBN). The strong correlations in FGT that lead to enhanced spin exchange in OER are observed in graphene or hBN layers with thicknesses of up to 6 nm. We demonstrate that spin alignment in FGT leads to a lowering of thermodynamic barrier for adsorption of hydroxide ion and electron transfer to the catalyst. This results in up to fivefold enhancement in OER performance and improved kinetics. Our results provide clear evidence that transmission of both quantum mechanical and electrochemical information through quantum spin exchange interaction in FGT leads to an enhancement in catalytic performance.

2D materials↗
DOE OSTI2020

Concurrently Approaching Volumetric and Specific Capacity Limits of Lithium Battery Cathodes via Conformal Pickering Emulsion Graphene Coatings

Abstract To achieve the high energy densities demanded by emerging technologies, lithium battery electrodes need to approach the volumetric and specific capacity limits of their electrochemically active constituents, which requires minimization of the inactive components of the electrode. However, a reduction in the percentage of inactive conductive additives limits charge transport within the battery electrode, which results in compromised electrochemical performance. Here, an electrode design that achieves efficient electron and lithium‐ion transport kinetics at exceptionally low conductive additive levels and industrially relevant active material areal loadings is introduced. Using a scalable Pickering emulsion approach, Ni‐rich LiNi 0.8 Co 0.15 Al 0.05 O 2 (NCA) cathode powders are conformally coated using only 0.5 wt% of solution‐processed graphene, resulting in an electrical conductivity that is comparable to 5 wt% carbon black. Moreover, the conformal graphene coating mitigates degradation at the cathode surface, thus providing improved electrochemical cycle life. The morphology of the electrodes also facilitates rapid lithium‐ion transport kinetics, which provides superlative rate capability. Overall, this electrode design concurrently approaches theoretical volumetric and specific capacity limits without tradeoffs in cycle life, rate capability, or active material areal loading.

Park, Kyu‐Young↗
DOE OSTI2021

Correlated insulating states at fractional fillings of the WS 2 /WSe 2 moiré lattice

Moiré superlattices of van der Waals materials, such as twisted graphene and transitional metal dichalcogenides, have recently emerged as a fascinating platform to study strongly correlated states in two dimensions (2D), thanks to the strong electron interaction in the moiré minibands. In most systems, the correlated states appear when the moiré lattice is filled by integer number of electrons per moiré unit cell. Recently, correlated states at fractional fillings of 1/3 and 2/3 holes per moiré unit cell has been reported in the WS 2 /WSe 2 heterobilayer, hinting the long range nature of the electron interaction. In this work, employing a scanning microwave impedance microscopy technique that is sensitive to local electrical properties, we observe a series of correlated insulating states at fractional fillings of the moiré minibands on both electron- and hole-doped sides in angle-aligned WS 2 /WSe 2 hetero-bilayers, with certain states persisting at temperatures up to 120 K. Monte Carlo simulations reveal that these insulating states correspond to ordering of electrons in the moiré lattice with a periodicity much larger than the moiré unit cell, indicating a surprisingly strong and long-range interaction beyond the nearest neighbors. Our findings usher in unprecedented opportunities in the study of strongly correlated states in two dimensions.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Correlated insulating phases of twisted bilayer graphene at commensurate filling fractions: A Hartree-Fock study

Motivated by the recently observed insulating states in twisted bilayer graphene, we study the nature of the correlated insulating phases of the twisted bilayer graphene at commensurate filling fractions. Iin this work, we use the continuum model and project the Coulomb interaction onto the flat bands to study the ground states by using a Hartree-Fock approximation. In the absence of the hexagonal boron nitride substrate, the ground states are the intervalley coherence states at charge neutrality (filling $\textit{ν}$ = 0 , or four electrons per moiré cell) and at $\textit{ν}$ = –1/4 and –1/2 (three and two electrons per cell, respectively) and the $C_2\mathcal{T}$ symmetry-broken state at $\textit{ν}$ = –3/4 (one electron per cell). The hexagonal boron nitride substrate drives the ground states at all $\textit{ν}$ into $C_2\mathcal{T}$ symmetry broken-states. Our results provide good reference points for further study of the rich correlated physics in the twisted bilayer graphene.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Observation of interlayer plasmon polaron in graphene/WS 2 heterostructures

Harnessing electronic excitations involving coherent coupling to bosonic modes is essential for the design and control of emergent phenomena in quantum materials. In situations where charge carriers induce a lattice distortion due to the electron-phonon interaction, the conducting states get “dressed", which leads to the formation of polaronic quasiparticles. The exploration of polaronic effects on low-energy excitations is in its infancy in two-dimensional materials. Here, we present the discovery of an interlayer plasmon polaron in heterostructures composed of graphene on top of single-layer WS 2 . By using micro-focused angle-resolved photoemission spectroscopy during in situ doping of the top graphene layer, we observe a strong quasiparticle peak accompanied by several carrier density-dependent shake-off replicas around the single-layer WS 2 conduction band minimum. Our results are explained by an effective many-body model in terms of a coupling between single-layer WS 2 conduction electrons and an interlayer plasmon mode. It is important to take into account the presence of such interlayer collective modes, as they have profound consequences for the electronic and optical properties of heterostructures that are routinely explored in many device architectures involving 2D transition metal dichalcogenides.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Electronic origin of reorganization energy in interfacial electron transfer

Electron transfer (ET) reactions underpin energy conversion and chemical transformations in both biological and a biological systems. The efficiency of any ET process relies on achieving a desired ET rate within an optimal driving force range. Marcus theory provides a microscopic framework for understanding the activation free energy—and therefore the rate—of ET in terms of a key parameter: the reorganization energy. For electrified solid–liquid interfaces, it has long been conventionally understood that only factors in the electrolyte phase are responsible for determining the reorganization energy and that the electronic density of states (DOS) of the electrode only serves to dictate the number of thermally accessible channels for ET. Here we show instead that the electrode DOS plays a central role in governing the reorganization energy, far outweighing its conventionally assumed role. Using atomically layered heterostructures, we tune the DOS of graphene and measure outer-sphere ET kinetics. We find the ensuing variation in ET rate arises from strong modulation in a reorganization energy associated with image potential localization in the electrode. Here we redefine the traditional paradigm of heterogeneous ET kinetics, revealing a deeper role of the electrode electronic structure in interfacial reactivity.

Electrochemistry↗
DOE OSTI2022

Nanoscale View of Engineered Massive Dirac Quasiparticles in Lithographic Superstructures

Massive Dirac fermions are low-energy electronic excitations characterized by a hyperbolic band dispersion. They play a central role in several emerging physical phenomena such as topological phase transitions, anomalous Hall effects, and superconductivity. This work demonstrates that massive Dirac fermions can be controllably induced by lithographically patterning superstructures of nanoscale holes in a graphene device. Their band dispersion is systematically visualized using angle-resolved photoemission spectroscopy with nanoscale spatial resolution. A linear scaling of effective mass with feature sizes is reported, underlining the Dirac nature of the superstructures. In situ electrostatic doping dramatically enhances the effective hole mass and leads to the direct observation of an electronic band gap that results in a peak-to-peak band separation of 0.64 ± 0.03 eV, which is shown via first-principles calculations to be strongly renormalized by carrier-induced screening. The methodology demonstrates band structure engineering guided by directly viewing structurally and electrically tunable massive Dirac quasiparticles in lithographic superstructures at the nanoscale.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Functional Renormalization Group Study of Superconductivity in Rhombohedral Trilayer Graphene

We employ a functional renormalization group approach to ascertain the pairing mechanism and symmetry of the superconducting phase observed in rhombohedral trilayer graphene. Superconductivity in this system occurs in a regime of carrier density and displacement field with a weakly distorted annular Fermi sea. We find that repulsive Coulomb interactions can induce electron pairing on the Fermi surface by taking advantage of momentum-space structure associated with the finite width of the Fermi sea annulus. Furthermore, the degeneracy between spin-singlet and spin-triplet pairing is lifted by valley-exchange interactions that strengthen under the RG flow and develop nontrivial momentum-space structure. We find that the leading pairing instability is d-wave-like and spin-singlet, and that the theoretical phase diagram versus carrier density and displacement field agrees qualitatively with experiment.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Graphene nanoplatelet for enhancement the mechanical properties and durability characteristics of alkali activated binder

The effects of the addition of graphene nanoplatelets (GNPs) on the microstructure, heat of hydration, mechanical properties and durability characteristics of alkali activated binders were investigated. A simple mixing process led to reasonably uniform dispersion of GNPs in the matrix, with minor agglomeration of GNPs detected via scanning electron microscopy. Tests on engineering properties indicated that the compressive strength of the alkali activated binder increased with the addition of GNPs at relatively low concentrations. Gains were also realized in the abrasion resistance and moisture sorptivity of the binder with GNPs addition. The heat of hydration investigations indicated that the addition of GNPs accelerates the hydration process and increases the amount of hydration products, especially at early ages. Scanning electron microscope investigations further indicated that GNPs could impede the development of microcracks and mitigate their propagation within matrix; indications of good bonding between the GNPs and the alkali activated matrix were also noted.

36 MATERIALS SCIENCE↗
DOE OSTI2020

High-Performance, Long-Life, Rechargeable Li–CO 2 Batteries based on a 3D Holey Graphene Cathode Implanted with Single Iron Atoms

A highly efficient cathode catalyst for rechargeable Li-CO 2 batteries is successfully synthesized by implanting single iron atoms into 3D porous carbon architectures, consisting of interconnected N,S-codoped holey graphene (HG) sheets. The unique porous 3D hierarchical architecture of the catalyst with a large surface area and sufficient space within the interconnected HG framework can not only facilitate electron transport and CO 2 /Li+ diffusion, but also allow for a high uptake of Li 2 CO 3 to ensure a high capacity. Consequently, the resultant rechargeable Li-CO 2 batteries exhibit a low potential gap of approximate to 1.17 V at 100 mA g -1 and can be repeatedly charged and discharged for over 200 cycles with a cut-off capacity of 1000 mAh g -1 at a high current density of 1 A g -1 . Density functional theory calculations are performed and the observed appealing catalytic performance is correlated with the hierarchical structure of the carbon catalyst. This work provides an effective approach to the development of highly efficient cathode catalysts for metal-CO 2 batteries and beyond.

(2) batteries↗
DOE OSTI2025

Nanodiamonds in Advancing Biomedical Sciences

Nanodiamonds (NDs), tetrahedral carbon frameworks with size ranging from 1 to 100 nanometers, have gained growing attention in recent years due to their distinct optical, thermal, and mechanical properties compared to other carbon nanomaterials (e.g., graphene, carbon nanotubes, carbon dots). Combined with a high surface-to-volume ratio and tunable and chemically versatile surfaces, these support broad applications across catalysis, electronics, and life sciences. Moreover, the biocompatible characteristics of NDs enable their controllable interfacial interactions with biological systems, positioning them as excellent candidates for advancing cutting-edge biomedical sciences, particularly through the engineering of efficient material-biointerfaces that facilitate optimal interactions with biological systems. Among various forms of NDs, fluorescent nanodiamonds (FNDs) have emerged as some of the most impactful and rapidly advancing materials, demonstrating strong potential in ultrasensitive spin-enhanced bioimaging, high-precision biosensing, traceable drug delivery, and quantum-enabled biomedical technologies. This Perspective introduces the key principles underlying NDs and FNDs, including their structural properties, synthesis methods, and surface functionalization strategies. It also highlights emerging biomedical applications of NDs and FNDs, with particular emphasis on neurological disorders. Last, the article discusses current challenges in advancing NDs as a multifunctional platform for neural therapies with translational potential toward clinical trials.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Universal scaling of weak localization in graphene due to bias-induced dispersion decoherence

The differential conductance of graphene is shown to exhibit a zero-bias anomaly at low temperatures, arising from a suppression of the quantum corrections due to weak localization and electron interactions. A simple rescaling of these data, free of any adjustable parameters, shows that this anomaly exhibits a universal, temperature- (T) independent form. According to this, the differential conductance is approximately constant at small voltages (V < kBT/e), while at larger voltages it increases logarithmically with the applied bias. For theoretical insight into the origins of this behaviour, which is inconsistent with electron heating, we formulate a model for weak-localization in the presence of nonequilibrium transport. According to this model, the applied voltage causes unavoidable dispersion decoherence, which arises as diffusing electron partial waves, with a spread of energies defined by the value of the applied voltage, gradually decohere with one another as they diffuse through the system. The decoherence yields a universal scaling of the conductance as a function of eV/kBT, with a logarithmic variation for eV/kBT > 1, variations in accordance with the results of experiment. Our theoretical description of nonequilibrium transport in the presence of this source of decoherence exhibits strong similarities with the results of experiment, including the aforementioned rescaling of the conductance and its logarithmic variation as a function of the applied voltage.

42 ENGINEERING↗
DOE OSTI2021

Direct driving of electronic and phononic degrees of freedom in a honeycomb bilayer with infrared light

Here, we study theoretically AB-stacked honeycomb bilayers driven by light in resonance with an infrared phonon within a tight-binding description. We characterize the phonon properties of honeycomb bilayers with group theory and construct an electronic time-dependent tight-binding model for the system following photoexcitation in resonance with an infrared phonon. We adopt an atomically adiabatic approximation [V. Mohanty and E. J. Heller, Proc. Natl. Acad. Sci. 116, 18316 (2019)] to describe classically vibrating nuclei, but obtain the Floquet quasienergy spectrum associated with the time-dependent model exactly. We introduce a general scheme to disentangle the complex low-frequency Floquet spectrum to elucidate the relevant Floquet bands. As a prototypical example, we consider bilayer graphene. We find that light in the low-frequency regime can induce a band gap in the quasienergy spectrum in the vicinity of the $K$ points even if it is linearly polarized, in contrast with the expectations within the Born-Oppenheimer approximation and the high-frequency regime. Finally, we analyze the diabaticity of the driven electron and driven phonon processes and find contrasting effects on the autocorrelation functions at the same driving frequency: Driven phonons preserve the character of the initial state while driven electrons exhibit strong deviations within a few drive cycles. The procedure outlined here can be applied to other materials to describe the combined effects of low-frequency light on phonons and electrons.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Roses in the nonperturbative current response of artificial crystals

In two-dimensional artificial crystals with large real-space periodicity, the nonlinear current response to a large applied electric field can feature a strong angular dependence, which encodes information about the band dispersion and Berry curvature of isolated electronic Bloch minibands. Within the relaxation-time approximation, we obtain analytic expressions up to infinite order in the driving field for the current in a band-projected theory with time-reversal and trigonal symmetry. For a fixed field strength, the dependence of the current on the direction of the applied field is given by rose curves whose petal structure is symmetry constrained and is obtained from an expansion in real-space translation vectors. We illustrate our theory with calculations on periodically buckled graphene and twisted double bilayer graphene, wherein the discussed physics can be accessed at experimentally relevant field strengths.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Geometry, Disorder and Phase Transitions in Topological States of Matter

The quantum Hall effect is the birthplace of topological states of matter, a major theme at the forefront of condensed matter physics in the past two decades. The fractional quantum Hall (FQH) effect revolutionized our understanding of phases of electronic matter. FQH states support exotic fractionally charged excitations that obey Abelian or non-Abelian fractional statistics, which are topological excitations that result from the underlying topological order. During this project, our group discovered a previously unrecognized geometric degree of freedom of incompressible FQH states and studied that for a variety of gapped FQH states. We brought this new concept into direct contact with experiments for the first time by generalizing it to Fermi-liquid states of composite fermions. Using the newly formulated powerful infinite Density Matrix Renormalization Group method, our numerical calculations yielded a parameter free prediction that was found to be in excellent agreement with experimental findings on electron systems in semiconductor heterostructures. In parallel, we performed extensive numerical studies on different, competing phases at various Landau level filling factors, and quantum phase transitions that result from such a competition, e.g. Abelian-non-Abelian phase transitions in bilayer systems. We studied geometrical excitations dubbed “gravitons” (because of their analogy with excitations in the theory of gravitation) and ways to excite and detect them, and explored how they couple with topological excitations. In graphene-based chiral materials, we realized the ability to tune through different incompressible and compressible states in a single Landau level, and found appropriate experimental parameters for the exploration of universal Luttinger liquid behavior not obtained in semiconductor-based electron systems. We showed that topological systems had a very different response from nontopological systems to strong disorder (many-body localization) as well as periodic drives.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗