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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Mechanisms of adsorbing hydrogen gas on metal decorated graphene

Hydrogen is a key player in global strategies to reduce greenhouse gas emissions. In order to make hydrogen a widely used fuel, we require more efficient methods of storing it than the current standard of pressurized cylinders. An alternative method is to adsorb H 2 in a material and avoid the use of high pressures. Among many potential materials, layered materials such as graphene present a practical advantage as they are lightweight. However, graphene and other 2D materials typically bind H 2 too weakly to store it at the typical operating conditions of a hydrogen fuel cell, meaning that high pressure would still be required. Modifying the material, for example by decorating graphene with adatoms, can strengthen the adsorption energy of H 2 molecules, but the underlying mechanisms are still not well understood. In this work, we systematically screen alkali and alkaline-earth metal decorated graphene sheets for the static thermodynamic adsorption of hydrogen gas from first principles and focus on the mechanisms of binding. We show that there are three mechanisms of adsorption on metal decorated graphene and each leads to distinctly different hydrogen adsorption structures. The three mechanisms can be described as weak van der Waals physisorption, metal adatom facilitated polarization, and Kubas adsorption. Among these mechanisms, we find that Kubas adsorption is easily perturbed by an external electric field, providing a way to tune H 2 adsorption. In conclusion, this work is foundational and builds our understanding of H 2 adsorption under idealized conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Crowd-Sourced Data and Analysis Tools for Advancing the Chemical Vapor Deposition of Graphene: Implications for Manufacturing

Industrial production of graphene by chemical vapor deposition (CVD) requires more than the ability to synthesize large domain, high-quality graphene in a lab reactor. The integration of graphene in the fabrication process of electronic devices requires the cost-effective and environmentally friendly production of graphene on dielectric substrates, but current approaches can only produce graphene on metal catalysts. Sustainable manufacturing of graphene should also conserve the catalyst and reaction gases, but today the metal catalysts are typically dissolved after synthesis. Progress toward these objectives is hindered by the hundreds of coupled synthesis parameters that can strongly affect CVD of low-dimensional materials and poor communication in the published literature of the rich experimental data that exists in individual laboratories. We report here on a platform, "graphene recipes for synthesis of high quality material" (Gr-ResQ: pronounced graphene rescue), which includes powerful new tools for data-driven graphene synthesis. At the core of Gr-ResQ is a crowd-sourced database of CVD synthesis recipes and associated experimental results. The database captures similar to 300 parameters ranging from synthesis conditions such as a catalyst material and preparation steps, to ambient lab temperature and reactor details, as well as resulting Raman spectra and microscopy images. These parameters are carefully selected to unlock the potential of machine-learning models to advance synthesis. A suite of associated tools enable fast, automated, and standardized processing of Raman spectra and scanning electron microscopy images. To facilitate community-based efforts, Gr-ResQ provides tools for cyber-physical collaborations among research groups, allowing experiments to be designed, executed, and analyzed by different teams. Gr-ResQ also allows publication and discovery of recipes via the Materials Data Facility, which assigns each recipe a unique identifier when published and collects parameters in a search index. We envision that this holistic approach to data-driven synthesis can accelerate CVD recipe discovery and production control and open opportunities for advancing not only graphene but also many other 1D and 2D materials.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Continuously tunable uniaxial strain control of van der Waals heterostructure devices

Uniaxial strain has been widely used as a powerful tool for investigating and controlling the properties of quantum materials. However, existing strain techniques have so far mostly been limited to use with bulk crystals. Although recent progress has been made in extending the application of strain to two-dimensional van der Waals (vdW) heterostructures, these techniques have been limited to optical characterization and extremely simple electrical device geometries. Here, we report a piezoelectric-based in situ uniaxial strain technique enabling simultaneous electrical transport and optical spectroscopy characterization of dual-gated vdW heterostructure devices. Critically, our technique remains compatible with vdW heterostructure devices of arbitrary complexity fabricated on conventional silicon/silicon dioxide wafer substrates. We demonstrate a large and continuously tunable strain of up to –0.15% at millikelvin temperatures, with larger strain values also likely achievable. We quantify the strain transmission from the silicon wafer to the vdW heterostructure, and further demonstrate the ability of strain to modify the electronic properties of twisted bilayer graphene. Our technique provides a highly versatile new method for exploring the effect of uniaxial strain on both the electrical and optical properties of vdW heterostructures and can be easily extended to include additional characterization techniques.

Electrical properties and parameters↗
DOE OSTI2021

WKB Estimate of Bilayer Graphene’s Magic Twist Angles

We report that graphene bilayers exhibit zero-energy flatbands at a discrete series of magic twist angles. In the absence of intrasublattice interlayer hopping, zero-energy states satisfy a Dirac equation with a non-Abelian SU(2) gauge potential that cannot be diagonalized globally. We develop a semiclassical WKB approximation scheme for this Dirac equation by introducing a dimensionless Planck’s constant proportional to the twist angle, solving the linearized Dirac equation around AB and BA turning points, and connecting Airy function solutions via bulk WKB wave functions. We find zero-energy solutions at a discrete set of values of the dimensionless Planck’s constant, which we obtain analytically. Our analytic flatband twist angles correspond closely to those determined numerically in previous work.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Twisted symmetric trilayer graphene. II. Projected Hartree-Fock study

The Hamiltonian of the magic-angle twisted symmetric trilayer graphene (TSTG) can be decomposed into a twisted-bilayer-graphene- (TBG-) like flat band Hamiltonian and a high-velocity Dirac fermion Hamiltonian. We use Hartree-Fock mean field approach to study the projected Coulomb interacting Hamiltonian of TSTG developed in Calugaru et al. [Phys. Rev. B 103, 195411 (2021)] at integer fillings ν = -3, -2, -1, and 0 measured from charge neutrality. We study the phase diagram with w 0 /w 1 , the ratio of AA and AB interlayer hoppings, and the displacement field, which introduces an interlayer potential U and hybridizes the TBG-like bands with the Dirac bands. At small U, we find the ground states at all fillings ν are in the same phases as the tensor products of a Dirac semimetal with the filling ν TBG insulator ground states, which are spin-valley polarized at ν = -3, and fully (partially) intervalley coherent at ν = -2, 0(ν = -1) in the flat bands. An exception is ν = -3 with w 0 /w 1 ≳ 0.7 , which possibly becomes a metal with competing orders at small U due to charge transfers between the Dirac and flat bands. At strong U where the bandwidths exceed interactions, all the fillings ν enter a metal phase with small or zero valley polarization and intervalley coherence. Lastly, at intermediate U, semimetal or insulator phases with zero intervalley coherence may arise for ν = -2, -1, 0. Finally, our results provide a simple picture for the electron interactions in TSTG systems, and reveal the connection between the TSTG and TBG ground states.

2-dimensional systems↗
DOE OSTI2020

Spin-Orbit-Induced Topological Flat Bands in Line and Split Graphs of Bipartite Lattices

Topological flat bands, such as the band in twisted bilayer graphene, are becoming a promising platform to study topics such as correlation physics, superconductivity, and transport. In this Letter, we introduce a generic approach to construct two-dimensional (2D) topological quasiflat bands from line graphs and split graphs of bipartite lattices. A line graph or split graph of a bipartite lattice exhibits a set of flat bands and a set of dispersive bands. The flat band connects to the dispersive bands through a degenerate state at some momentum. We find that, with spin-orbit coupling (SOC), the flat band becomes quasiflat and gapped from the dispersive bands. By studying a series of specific line graphs and split graphs of bipartite lattices, we find that (i) if the flat band (without SOC) has inversion or C 2 symmetry and is nondegenerate, then the resulting quasiflat band must be topologically nontrivial, and (ii) if the flat band (without SOC) is degenerate, then there exists a SOC potential such that the resulting quasiflat band is topologically nontrivial. This generic mechanism serves as a paradigm for finding topological quasiflat bands in 2D crystalline materials and metamaterials.

36 MATERIALS SCIENCE↗
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↗
DOE OSTI2020

Synthesis of Honeycomb-Structured Beryllium Oxide via Graphene Liquid Cells

Using high-resolution transmission electron microscopy and electron energy-loss spectroscopy, we demonstrate that beryllium oxide crystallizes in the planar hexagonal structure in a graphene liquid cell by a wet-chemistry approach. These liquid cells can feature van-der-Waals pressures up to 1 GPa, producing a miniaturized high-pressure container for the crystallization in solution. The thickness of as-received crystals is beyond the thermodynamic ultra-thin limit above which the wurtzite phase is energetically more favorable according to the theoretical prediction. The crystallization of the planar phase is ascribed to the near-free-standing condition afforded by the graphene surface. Our calculations show that the energy barrier of the phase transition is responsible for the observed thickness beyond the previously predicted limit. These findings open a new door for exploring aqueous-solution approaches of more metal-oxide semiconductors with exotic phase structures and properties in graphene-encapsulated confined cells.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Highly Asymmetric Graphene Layer Doping and Band Structure Manipulation in Rare Earth–Graphene Heterostructure by Targeted Bonding of the Intercalated Gadolinium

Heterostructures consisting of vertically stacked two-dimensional (2D) materials have recently gained large attention due to their highly controllable electronic properties and resulting quantum phases. In contrast to the mechanically stacked multilayered systems, which offer exceptional control over a stacking sequence or interlayer twist angles, the epitaxially grown 2D materials express unprecedented quality and stability over wafer-scale lengths. However, controlling the growth conditions remains a major obstacle toward the formation of complex, epitaxial heterostructures with well-defined electronic properties. Here, we synthesized a trilayer graphene heterostructure on the SiC(0001) substrate with two specific interlayer locations occupied by gadolinium. We applied multitechnique methodology based on low-temperature scanning tunneling microscopy/spectroscopy (STM/S) and angle-resolved photoelectron spectroscopy (ARPES) to determine the intercalant’s locations in the complex, epitaxial graphene heterostructure. Our approach relies on very high quality and large, micrometer-scale homogeneity of the synthesized system. The experimentally determined electronic structure is dominated by the two topmost graphene layers. Overall, our spectroscopic results show quantitative agreement between global ARPES, local STM/S, and density functional theory predictions. The characterized electronic properties primarily reflect highly anisotropic doping levels between the two corresponding graphene layers, which significantly affect the band structure topology. Two pairs of hybridized massive Dirac bands from our initial synthesis–the bilayer graphene on the SiC(0001) substrate–are transformed upon Gd intercalation into two pairs of massless Dirac bands with a new hybridization region in between. Our results open perspectives in the realization of exotic 2D quantum materials via atomically precise synthesis of epitaxial, multilayered graphene–rare earth heterostructures.

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

Small, solubilized platinum nanocrystals consist of an ordered core surrounded by mobile surface atoms

In situ structures of Platinum (Pt) nanoparticles (NPs) can be determined with graphene liquid cell transmission electron microscopy. Atomic-scale three-dimensional structural information about their physiochemical properties in solution is critical for understanding their chemical function. We here analyze eight atomic-resolution maps of small (<3 nm) colloidal Pt NPs. Their structures are composed of an ordered crystalline core surrounded by surface atoms with comparatively high mobility. 3D reconstructions calculated from cumulative doses of 8500 and 17,000 electrons/pixel, respectively, are characterized in terms of loss of atomic densities and atomic displacements. Less than 5% of the total number of atoms are lost due to dissolution or knock-on damage in five of the structures analyzed, whereas 10–16% are lost in the remaining three. Less than 5% of the atomic positions are displaced due to the increased electron irradiation in all structures. The surface dynamics will play a critical role in the diverse catalytic function of Pt NPs and must be considered in efforts to model Pt NP function computationally.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Two-dimensional turbulence in a massless fluid with a relativistic lattice Boltzmann model

We investigate a relativistic adaptation of the lattice Boltzmann method that reproduces the equations of motion for a turbulent, two-dimensional, massless hydrodynamic system. The classical lattice Boltzmann method and its extension to relativistic fluid dynamics are described. The numeric formulation is evaluated using a zero-averaged stirring force introduced into the numerics to induce turbulence, and the flow characteristics produced are compared to properties of a classical turbulent hydrodynamic flow. The model can reasonably be expected to offer quantitative simulations of electron fluid flows in graphene or Kagome lattices.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Energy relaxation dynamics in a nodal-line semimetal

Here we study the temperature relaxation dynamics of nodal-line semimetals after a sudden excitation in the presence of acoustic and optical phonon modes. We find that the nodal line constrains the electron momenta in scattering processes, and as a result, the temperature relaxation due to acoustic phonons is exponential as a function of time. However, depending on initial conditions, other functional forms are possible. In typical pump-probe experiments, the temperature relaxation is linear due to acoustic phonons with rates that vary as ~n 1/2 with density. The temperature relaxation due to optical phonons is also linear with rates ~n -1/2 or ~n .

36 MATERIALS SCIENCE↗
DOE OSTI2021

SMC2021 Where to go in atomic world

'Graphene_CrSi.npy' contains a scanning transmission electron microscopy (STEM) movie from graphene monolayer. The movie is a sequence of atom-resolved images from the same sample region that undergoes chemical and structural transformations due to interaction with electron beam (which is used to perform imaging). 'topo_defects.npy' contains coordinates of some of the objects of interest (topological defects in graphene). It is a dictionary, where keys are frame numbers and values are xy coordinates. These objects are usually localized in relatively small areas of the image and we are interested in identifying them without having to scan an entire grid (which leads to fast degradation of the sample).

36 MATERIALS SCIENCE↗
DOE OSTI2024

Deterministic fabrication of graphene hexagonal boron nitride moiré superlattices

The electronic properties of moiré heterostructures depend sensitively on the relative orientation between layers of the stack. For example, near-magic-angle twisted bilayer graphene (TBG) commonly shows superconductivity, yet a TBG sample with one of the graphene layers rotationally aligned to a hexagonal Boron Nitride (hBN) cladding layer provided experimental observation of orbital ferromagnetism. To create samples with aligned graphene/hBN, researchers often align edges of exfoliated flakes that appear straight in optical micrographs. However, graphene or hBN can cleave along either zig-zag or armchair lattice directions, introducing a 30° ambiguity in the relative orientation of two flakes. By characterizing the crystal lattice orientation of exfoliated flakes prior to stacking using Raman and second-harmonic generation for graphene and hBN, respectively, we unambiguously align monolayer graphene to hBN at a near-0°, not 30°, relative twist angle. We confirm this alignment by torsional force microscopy of the graphene/hBN moiré on an open-face stack, and then by cryogenic transport measurements, after full encapsulation with a second, nonaligned hBN layer. This work demonstrates a key step toward systematically exploring the effects of the relative twist angle between dissimilar materials within moiré heterostructures.

boron nitride↗
DOE OSTI2021

Imaging Secondary Electron Emission from a Single Atomic Layer

Graphene-based devices hold promise for a wide range of technological applications. Yet characterizing the structure and the electrical properties of a material that is only one atomic layer thick still poses technical challenges. Recent investigations indicate that secondary-electron electron-beam-induced current (SE-EBIC) imaging can reveal subtle details regarding electrical conductivity and electron transport with high spatial resolution. Here, it is shown that the SEEBIC imaging mode can be used to detect suspended single layers of graphene and distinguish between different numbers of layers. Pristine and contaminated areas of graphene are also compared to show that pristine graphene exhibits a substantially lower SE yield than contaminated regions. In conclusion, this SEEBIC imaging mode may provide valuable information for the engineering of surface coatings where SE yield is a priority.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Direct observation of a magnetic-field-induced Wigner crystal

Wigner predicted that when the Coulomb interactions between electrons become much stronger than their kinetic energy, electrons crystallize into a closely packed lattice. A variety of two-dimensional systems have shown evidence for Wigner crystals (WCs). However, a spontaneously formed classical or quantum WC has never been directly visualized. Neither the identification of the WC symmetry nor direct investigation of its melting has been accomplished. Here we use high-resolution scanning tunnelling microscopy measurements to directly image a magnetic-field-induced electron WC in Bernal-stacked bilayer graphene and examine its structural properties as a function of electron density, magnetic field and temperature. At high fields and the lowest temperature, we observe a triangular lattice electron WC in the lowest Landau level. The WC possesses the expected lattice constant and is robust between filling factor ν ≈ 0.13 and ν ≈ 0.38 except near fillings where it competes with fractional quantum Hall states. Increasing the density or temperature results in the melting of the WC into a liquid phase that is isotropic but has a modulated structure characterized by the Bragg wavevector of the WC. At low magnetic fields, the WC unexpectedly transitions into an anisotropic stripe phase, which has been commonly anticipated to form in higher Landau levels. Furthermore, analysis of individual lattice sites shows signatures that may be related to the quantum zero-point motion of electrons in the WC lattice.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗