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At least 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Magnetism and metallicity in moiré transition metal dichalcogenides

The ability to control the properties of twisted bilayer transition metal dichalcogenides in situ makes them an ideal platform for investigating the interplay of strong correlations and geometric frustration. Of particular interest are the low energy scales, which make it possible to experimentally access both temperature and magnetic fields that are of the order of the bandwidth or the correlation scale. In this manuscript, we analyze the moiré Hubbard model, believed to describe the low energy physics of an important subclass of the twisted bilayer compounds. We establish its magnetic and the metal–insulator phase diagram for the full range of magnetic fields up to the fully spin-polarized state. We find a rich phase diagram including fully and partially polarized insulating and metallic phases of which we determine the interplay of magnetic order, Zeeman-field, and metallicity, and make connection to recent experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Dirac Fermion Cloning, Moiré Flat Bands, and Magic Lattice Constants in Epitaxial Monolayer Graphene

Tuning interactions between Dirac states in graphene has attracted enormous interest because it can modify the electronic spectrum of the 2D material, enhance electron correlations, and give rise to novel condensed-matter phases such as superconductors, Mott insulators, Wigner crystals, and quantum anomalous Hall insulators. Previous works predominantly focus on the flat band dispersion of coupled Dirac states from different twisted graphene layers. Here in this work, a new route to realizing flat band physics in monolayer graphene under a periodic modulation from substrates is proposed. Graphene/SiC heterostructure is taken as a prototypical example and it is demonstrated experimentally that the substrate modulation leads to Dirac fermion cloning and, consequently, the proximity of the two Dirac cones of monolayer graphene in momentum space. Theoretical modeling captures the cloning mechanism of the Dirac states and indicates that moiré flat bands can emerge at certain magic lattice constants of the substrate, specifically when the period of modulation becomes nearly commensurate with the ($\sqrt{3}$ x $\sqrt{3}$) R30° supercell of graphene. Our results show that epitaxial single monolayer graphene on suitable substrates is a promising platform for exploring exotic many-body quantum phases arising from interactions between Dirac electrons.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Moiré superconductivity

Recently, superconductivity was discovered at very low densities in slightly misaligned graphene multilayers. Surprisingly, despite extremely low electronic density (about 10 –4 electrons per unit cell), these systems realize strong-coupling superconductivity, with the transition temperature being a large fraction of the Fermi energy $(T_C ~ 0.1_{ϵ_{F}})$. In this work, we propose a qualitative explanation for this remarkable phenomenon, highlighting similarities and qualitative differences with the conventional uniform high-density superconductivity. Most importantly, we find that periodic superimposed potential generically enhances local interactions relative to nonlocal (for instance, Coulomb) interactions. In addition, the density of states is enhanced as well, exponentially in modulation strength for low lying bands in some cases. Combination of these two effects makes moiré systems natural intermediate or strong-coupled superconductors, with potential for very high transition temperatures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Multi-scale time-resolved electron diffraction: A case study in moiré materials

Ultrafast-optical-pump — structural-probe measurements, including ultrafast electron and x-ray scattering, provide direct experimental access to the fundamental timescales of atomic motion, and are thus foundational techniques for studying matter out of equilibrium. High-performance detectors are needed in scattering experiments to obtain maximum scientific value from every probe particle. Here we deploy a hybrid pixel array direct electron detector to perform ultrafast electron diffraction experiments on a WSe 2 /MoSe 2 2D heterobilayer, resolving the weak features of diffuse scattering and moiré superlattice structure without saturating the zero order peak. Enabled by the detector’s high frame rate, we show that a chopping technique provides diffraction difference images with signal-to-noise at the shot noise limit. Finally, we demonstrate that a fast detector frame rate coupled with a high repetition rate probe can provide continuous time resolution from femtoseconds to seconds, enabling us to perform a scanning ultrafast electron diffraction experiment that maps thermal transport in WSe 2 /MoSe 2 and resolves distinct diffusion mechanisms in space and time.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Nanoscale Structure and Interfacial Electrochemical Reactivity of Moiré-Engineered Atomic Layers

Here, the electronic properties of atomically thin van der Waals (vdW) materials can be precisely manipulated by vertically stacking them with a controlled offset (for example, a rotational offset─i.e., twist─between the layers, or a small difference in lattice constant) to generate moiré superlattices. In recent years, the application of this “twistronics” concept to interfacial electrochemistry has unveiled unique pathways for tailoring the electrochemical reactivity. Furthermore, this Account provides an overview of our work that leveraged a suite of structural characterization methods, such as interferometric four-dimensional scanning transmission electron microscopy, dark-field transmission electron microscopy, and scanning tunneling microscopy, along with nanoscale electrochemical measurement techniques, namely, scanning electrochemical cell microscopy (SECCM), to uncover and dissect the profound impact of electrode electronic structure, controlled by interlayer twist, on interfacial electron transfer kinetics.

Charge transfer↗
DOE OSTI2021

Moiré pattern of interference dislocations in condensate of indirect excitons

Interference patterns provide direct measurement of coherent propagation of matter waves in quantum systems. Superfluidity in Bose–Einstein condensates of excitons can enable long-range ballistic exciton propagation and can lead to emerging long-scale interference patterns. Indirect excitons (IXs) are formed by electrons and holes in separated layers. The theory predicts that the reduced IX recombination enables IX superfluid propagation over macroscopic distances. Here, we present dislocation-like phase singularities in interference patterns produced by condensate of IXs. We analyze how exciton vortices and skyrmions should appear in the interference experiments and show that the observed interference dislocations are not associated with these phase defects. We show that the observed interference dislocations originate from the moiré effect in combined interference patterns of propagating condensate matter waves. The interference dislocations are formed by the IX matter waves ballistically propagating over macroscopic distances. The long-range ballistic IX propagation is the evidence for IX condensate superfluidity.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Dielectric catastrophe at the Wigner-Mott transition in a moiré superlattice

The bandwidth-tuned Wigner-Mott transition is an interaction-driven phase transition from a generalized Wigner crystal to a Fermi liquid. Because the transition is generally accompanied by both magnetic and charge-order instabilities, it remains unclear if a continuous Wigner-Mott transition exists. Here, we demonstrate bandwidth-tuned metal-insulator transitions at fixed fractional fillings of a MoSe 2 /WS 2 moiré superlattice. The bandwidth is controlled by an out-of-plane electric field. The dielectric response is probed optically with the 2s exciton in a remote WSe 2 sensor layer. The exciton spectral weight is negligible for the metallic state with a large negative dielectric constant. It continuously vanishes when the transition is approached from the insulating side, corresponding to a diverging dielectric constant or a ‘dielectric catastrophe’ driven by the critical charge dynamics near the transition. Our results support the scenario of continuous Wigner-Mott transitions in two-dimensional triangular lattices and stimulate future explorations of exotic quantum phases in their vicinities.

42 ENGINEERING↗
DOE OSTI2023

Signatures of hot carriers and hot phonons in the re-entrant metallic and semiconducting states of Moiré-gapped graphene

Abstract Stacking of graphene with hexagonal boron nitride (h-BN) can dramatically modify its bands from their usual linear form, opening a series of narrow minigaps that are separated by wider minibands. While the resulting spectrum offers strong potential for use in functional (opto)electronic devices, a proper understanding of the dynamics of hot carriers in these bands is a prerequisite for such applications. In this work, we therefore apply a strategy of rapid electrical pulsing to drive carriers in graphene/h-BN heterostructures deep into the dissipative limit of strong electron-phonon coupling. By using electrical gating to move the chemical potential through the “Moiré bands”, we demonstrate a cyclical evolution between metallic and semiconducting states. This behavior is captured in a self-consistent model of non-equilibrium transport that considers the competition of electrically driven inter-band tunneling and hot-carrier scattering by strongly non-equilibrium phonons. Overall, our results demonstrate how a treatment of the dynamics of both hot carriers and hot phonons is essential to understanding the properties of functional graphene superlattices.

42 ENGINEERING↗
DOE OSTI2024

Tunable exciton valley-pseudospin orders in moiré superlattices

Excitons in two-dimensional (2D) semiconductors have offered an attractive platform for optoelectronic and valleytronic devices. Further realizations of correlated phases of excitons promise device concepts not possible in the single particle picture. Here we report tunable exciton “spin” orders in WSe 2 /WS 2 moiré superlattices. We find evidence of an in-plane (xy) order of exciton “spin”—here, valley pseudospin—around exciton filling v ex = 1, which strongly suppresses the out-of-plane “spin” polarization. Upon increasing v ex or applying a small magnetic field of ~10 mT, it transitions into an out-of-plane ferromagnetic (FM-z) spin order that spontaneously enhances the “spin” polarization, i.e., the circular helicity of emission light is higher than the excitation. The phase diagram is qualitatively captured by a spin-1/2 Bose–Hubbard model and is distinct from the fermion case. Our study paves the way for engineering exotic phases of matter from correlated spinor bosons, opening the door to a host of unconventional quantum devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Moiré-controllable exciton localization and dynamics through spatially-modulated inter- and intralayer excitons in a MoSe 2 /WS 2 heterobilayer

Moiré heterobilayers exhibiting spatially varying exciton localization that can be precisely controlled through the twist angle have emerged as exciting platforms for studying complex quantum phenomena. Here, we study the exciton landscape in MoSe 2 /WS 2 heterobilayers through synergistic first-principles GW plus Bethe Salpeter equation (GW-BSE) calculations and complementary time- and angle-resolved photoemission spectroscopy (tr-ARPES). We find that the MoSe 2 /WS 2 heterobilayer has a type I band alignment at large twist angles. In contrast, at small twist angles, there exist simultaneous spatially modulated regions of local type I band alignment, hosting bright intralayer excitons, and local type II band alignment, hosting long-lived interlayer excitons, due to lattice reconstruction in different high-symmetry regions. In tr-ARPES this manifests in the observation of long-lived excitons with electron population in only MoSe 2 at large twist angles, while in samples with small twist angles, signals from two distinct long-lived exciton states with electron population in both layers are observed. Contrary to earlier studies, we find no excitonic hybridization near the low-energy absorption peaks in MoSe 2 /WS 2 , whose splitting can, instead, be explained by the lattice reconstruction.

Electronic properties and materials↗
DOE OSTI2024

Probing phonon focusing, thermomechanical behavior, and moiré patterns in van der Waals architectures using surface acoustic waves

Surface acoustic waves (SAWs) propagate along solid-air, solid-liquid, and solid-solid interfaces. Their characteristics depend on the elastic properties of the solid. Combining transmission electron microscopy (TEM) experiments with molecular dynamics (MD) simulations, we probe atomic environments around intrinsic defects that generate SAWs in vertically stacked two-dimensional (2D) bilayers of MoS 2 . Our joint experimental-simulation study provides insights into SAW-induced structural and dynamical changes and thermomechanical responses of MoS 2 bilayers. Using MD simulations, we compute mechanical properties from the SAW velocity and thermal conductivity from thermal diffusion of SAWs. The results for Young’s modulus and thermal conductivity of an MoS 2 monolayer are in good agreement with experiments. The presence of defects, such as nanopores which generate SAWs, reduces the thermal conductivity of 2D-MoS 2 by an order of magnitude. We also observe dramatic changes in moiré patterns, phonon focusing, and cuspidal structures on 2D-MoS 2 layers.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Chiral superconductivity with enhanced quantized Hall responses in moiré transition metal dichalcogenides

Experimental demonstrations of tunable correlation effects in magic-angle twisted bilayer graphene have put two-dimensional moiré quantum materials at the forefront of condensed-matter research. Other twisted few-layer graphitic structures, boron-nitride, and homo- or hetero-stacks of transition metal dichalcogenides (TMDs) have further enriched the opportunities for analysis and utilization of correlations in these systems. Recent experiments within the latter material class confirmed the relevance of many-body interactions and demonstrated the importance of their extended range. Since the interaction, its range, and the filling can be tuned experimentally by twist angle, substrate engineering and gating, we here explore Fermi surface instabilities and resulting phases of matter of hetero-bilayer TMDs. Using an unbiased renormalization group approach, we establish in particular that hetero-bilayer TMDs are platforms to realize topological superconductivity with winding number |$\mathcal{N}$| = 4. We show that this state reflects in pronounced experimental signatures, such as distinct quantum Hall features.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Manipulation of chiral interface states in a moiré quantum anomalous Hall insulator

Moiré systems made from stacked two-dimensional materials host correlated and topological states that can be electrically controlled with applied gate voltages. One prevalent form of topological state that can occur are Chern insulators that display a quantum anomalous Hall effect. Here we manipulate Chern domains in an interaction-driven quantum anomalous Hall insulator made from twisted monolayer–bilayer graphene and observe chiral interface states at the boundary between different domains. By tuning the carrier concentration, we stabilize neighbouring domains of opposite Chern number that then provide topological interfaces devoid of any structural boundaries. This allows the wavefunction of chiral interface states to be directly imaged using a scanning tunnelling microscope. In conclusion, our theoretical analysis confirms the chiral nature of observed interface states and allows us to determine the characteristic length scale of valley polarization reversal across neighbouring Chern domains.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Flat-band driven Kondo breakdown and reentrant effects in heavy-fermion moiré superlattices

Moiré superlattices (MSLs) in van der Waals heterostructures have demonstrated their incredible power in driving emergent electronic phenomena, some of which are reminiscent of those usually only observed in bulk strongly correlated quantum materials. With the recent discovery of van der Waals 𝑓-electron materials, the design of novel MSLs of intrinsic strong correlation is now within the reach. Here we study the novel electron phases of two-dimensional heavy-fermion MSL with increasingly diluted 𝑓-electron local moments. By applying dynamical mean-field theory with numerical renormalization group as an impurity solver, we demonstrate the appearance of a different energy scale and a reentrant Kondo breakdown in connection with the emergence of a flat band in the system. We further compare our numerical findings with predictions derived from the Lieb-Mattis theorem and show the necessity of this energy scale to consistently reconcile the predictions with the conventional single-impurity limit for exceedingly large unit cells.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Efficient simulation of moiré materials using the density matrix renormalization group

Here we present an infinite density-matrix renormalization group (DMRG) study of an interacting continuum model of twisted bilayer graphene (tBLG) near the magic angle. Because of the long-range Coulomb interaction and the large number of orbital degrees of freedom, tBLG is difficult to study with standard DMRG techniques - even constructing and storing the Hamiltonian already poses a major challenge. To overcome these difficulties, we use a recently developed compression procedure to obtain a matrix product operator representation of the interacting tBLG Hamiltonian which we show is both efficient and accurate even when including the spin, valley, and orbital degrees of freedom. To benchmark our approach, we focus mainly on the spinless, single-valley version of the problem where, at half filling, we find that the ground state is a nematic semimetal. Remarkably, we find that the ground state is essentially a k-space Slater determinant, so that Hartree-Fock and DMRG give virtually identical results for this problem. Our results show that the effects of long-range interactions in magic angle graphene can be efficiently simulated with DMRG and open up a new route for numerically studying strong correlation physics in spinful, two-valley tBLG, and other moiré materials in future work.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Twisted symmetric trilayer graphene: Single-particle and many-body Hamiltonians and hidden nonlocal symmetries of trilayer moiré systems with and without displacement field

Here, we derive the Hamiltonian for trilayer moiré systems with the Coulomb interaction projected onto the bands near the charge neutrality point. Motivated by the latest experimental results, we focus on the twisted symmetric trilayer graphene (TSTG) with a mirror symmetry with respect to the middle layer. We provide a full symmetry analysis of the noninteracting Hamiltonian with a perpendicular displacement field coupling the band structure made otherwise of the twisted bilayer graphene (TBG) and the high-velocity Dirac fermions, and we identify a hidden nonlocal symmetry of the problem. In the presence of this displacement field, we construct an approximate single-particle model, akin to the tripod model for TBG, capturing the essence of noninteracting TSTG. We also derive more quantitative perturbation schemes for the low-energy physics of TSTG with displacement field, obtaining the corresponding eigenstates. This allows us to obtain the Coulomb interaction Hamiltonian projected in the active band TSTG wave functions and derive the full many-body Hamiltonian of the system. We also provide an efficient parametrization of the interacting Hamiltonian. Finally, we show that the discrete symmetries at the single-particle level promote the U (2) × U (2) spin-valley symmetry to enlarged symmetry groups of the interacting problem under different limits. The interacting part of the Hamiltonian exhibits a large U (4) × U (4) × U (4) × U (4) symmetry in the chiral limit. Moreover, by identifying a symmetry which we dub spatial many-body charge conjugation, we show that the physics of TSTG is symmetric around charge neutrality.

2-dimensional systems↗