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At least 1,387 records · Page 77
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Layer-dependent topological phase in a two-dimensional quasicrystal and approximant

The electronic and topological properties of materials are derived from the interplay between crystalline symmetry and dimensionality. Simultaneously introducing “forbidden” symmetries via quasiperiodic ordering with low dimensionality into a material system promises the emergence of new physical phenomena. Here, we isolate a two-dimensional (2D) chalcogenide quasicrystal and approximant, and investigate their electronic and topological properties. The 2D layers of the materials with a composition close to Ta 1.6 Te, derived from a layered transition metal dichalcogenide, are isolated with standard exfoliation techniques, and investigated with electron diffraction and atomic resolution scanning transmission electron microscopy. Density functional theory calculations and symmetry analysis of the large unit cell crystalline approximant of the quasicrystal, Ta 21 Te 13 , reveal the presence of symmetry-protected nodal crossings in the quasicrystalline and approximant phases, whose presence is tunable by layer number. Our study provides a platform for the exploration of physics in quasicrystalline, low-dimensional materials and the interconnected nature of topology, dimensionality, and symmetry in electronic systems.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Two-dimensional heavy fermions in the van der Waals metal CeSiI

Heavy-fermion metals are prototype systems for observing emergent quantum phases driven by electronic interactions. A long-standing aspiration is the dimensional reduction of these materials to exert control over their quantum phases, which remains a significant challenge because traditional intermetallic heavy-fermion compounds have three-dimensional atomic and electronic structures. Here we report comprehensive thermodynamic and spectroscopic evidence of an antiferromagnetically ordered heavy-fermion ground state in CeSiI, an intermetallic comprising two-dimensional (2D) metallic sheets held together by weak interlayer van der Waals (vdW) interactions. Owing to its vdW nature, CeSiI has a quasi-2D electronic structure, and we can control its physical dimension through exfoliation. The emergence of coherent hybridization of f and conduction electrons at low temperature is supported by the temperature evolution of angle-resolved photoemission and scanning tunnelling spectra near the Fermi level and by heat capacity measurements. Electrical transport measurements on few-layer fakes reveal heavy-fermion behaviour and magnetic order down to the ultra-thin regime. Importantly, our work establishes CeSiI and related materials as a unique platform for studying dimensionally confined heavy fermions in bulk crystals and employing 2D device fabrication techniques and vdW heterostructures to manipulate the interplay between Kondo screening, magnetic order and proximity effects.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Inverse design of two-dimensional graphene/h-BN hybrids by a regressional and conditional GAN

Design of materials with desired properties is currently laborious and heavily relies on intuition of researchers through a trial-and-error process. To tackle this challenge, in this work we propose a novel regressional and conditional generative adversarial network (RCGAN) for inverse design of representative two-dimensional materials, the graphene and boron-nitride (BN) hybrids. RCGAN incorporates a supervised regressor network, thus overcoming the common technical barrier in the traditional unsupervised GANs, which cannot generate data when fed with continuous and quantitative labels. RCGAN can autonomously generate graphene/BN hybrids given any target bandgap values. These structures are distinguished from the ones used for training and exhibit high diversity for a given bandgap. Moreover, they exhibit high fidelity, yielding bandgaps within ~10% MAE F of the desired bandgaps as validated by density functional theory (DFT) calculations. Analysis by the principle component analysis (PCA) and modified locally linear embedding (MLLE) reveals that the generator has successfully generated structures following the statistical distribution of the real structures. It implies the possibility of the RCGAN in recognizing physical rules hidden in the high-dimensional data. The novel strategy for designing regressional GAN architecture together with the successful application to inverse design of materials would inspire further exploration in research fields beyond materials.

36 MATERIALS SCIENCE↗
NASA NTRS1998

Determination of Stress Coefficient Terms in Cracked Solids for Monoclinic Materials with Plane Symmetry at x3 = 0

Determination of all the coefficients in the crack tip field expansion for monoclinic materials under two-dimensional deformation is presented in this report. For monoclinic materials with a plane of material symmetry at x(sub 3) = 0, the in-plane deformation is decoupled from the anti-plane deformation. In the case of in-plane deformation, utilizing conservation laws of elasticity and Betti's reciprocal theorem, together with selected auxiliary fields, T-stress and third-order stress coefficients near the crack tip are evaluated first from path-independent line integrals. To determine the T-stress terms using the J-integral and Betti's reciprocal work theorem, auxiliary fields under a concentrated force and moment acting at the crack tip are used respectively. Through the use of Stroh formalism in anisotropic elasticity, analytical expressions for all the coefficients including the stress intensity factors are derived in a compact form that has surprisingly simple structure in terms of the Barnett-Lothe tensors, L. The solution forms for degenerated materials, orthotropic, and isotropic materials are presented.

Yuan, F. G.↗
DOE OSTI2019

Observation of second sound in graphite at temperatures above 100 K

Wavelike thermal transport in solids, referred to as second sound, is an exotic phenomenon previously limited to a handful of materials at low temperatures. The rare occurrence of this effect restricted its scientific and practical importance. We directly observed second sound in graphite at temperatures above 100 kelvins by using time-resolved optical measurements of thermal transport on the micrometer-length scale. Our experimental results are in qualitative agreement with ab initio calculations that predict wavelike phonon hydrodynamics. We believe that these results potentially indicate an important role of second sound in microscale transient heat transport in two-dimensional and layered materials in a wide temperature range.

Science & Technology - Other Topics↗
DOE OSTI2016

Origin of the performances degradation of two-dimensional-based metal-oxide-semiconductor field effect transistors in the sub-10 nm regime: A first-principles study

The impact of the scaling of the channel length on the performances of metal-oxide-semiconductor field effect transistors, based on two-dimensional (2D) channel materials, is theoretically investigated, using density functional theory combined with the non-equilibrium Green's function method. It is found that the scaling of the channel length below 10 nm leads to strong device performance degradations. Our simulations reveal that this degradation is essentially due to the tunneling current flowing between the source and the drain in these aggressively scaled devices. It is shown that this electron tunneling process is modulated by the effective mass of the 2D channel material, and sets the limit of the scaling in future transistor designs.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Rapid, all-optical crystal orientation imaging of two-dimensional transition metal dichalcogenide monolayers

Two-dimensional (2D) atomic materials such as graphene and transition metal dichalcogenides (TMDCs) have attracted significant research and industrial interest for their electronic, optical, mechanical, and thermal properties. While large-area crystal growth techniques such as chemical vapor deposition have been demonstrated, the presence of grain boundaries and orientation of grains arising in such growths substantially affect the physical properties of the materials. There is currently no scalable characterization method for determining these boundaries and orientations over a large sample area. We here present a second-harmonic generation based microscopy technique for rapidly mapping grain orientations and boundaries of 2D TMDCs. We experimentally demonstrate the capability to map large samples to an angular resolution of ±1° with minimal sample preparation and without involved analysis. A direct comparison of the all-optical grain orientation maps against results obtained by diffraction-filtered dark-field transmission electron microscopy plus selected-area electron diffraction on identical TMDC samples is provided. This rapid and accurate tool should enable large-area characterization of TMDC samples for expedited studies of grain boundary effects and the efficient characterization of industrial-scale production techniques.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Electric and geometric controlling of the magnetic coupling in Kane-Mele nanoribbons

In this paper, we show that indirect spin interaction J between two magnetic impurities located on honeycomb Kane-Mele zigzag/armchair ribbons (KMZR/KMAR) is easily controlled by staggered potential and geometry. We demonstrate that J in periodic-boundary KMZR reaches maximum at the edges, and oscillates between antiferromagnetic and ferromagnetic couplings when tuning the sublattice staggered potential Δ. The odd-even length effect of J in KMZR and the width dependence of J in KMAR are also presented. These results clearly demonstrate the unique role of topological edge states and finite-size effect in magnetic coupling of quantum spin Hall (QSH) ribbons, and the controllability of the edge magnetism, hence favoring the fabrication of the spintronic devices in two-dimensional buckled honeycomb materials, e.g., silicene and germanene.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2006

Development of Design Analysis Methods for C/SiC Composite Structures

The stress-strain behavior at room temperature and at 1100 C (2000 F) was measured for two carbon-fiber-reinforced silicon carbide (C/SiC) composite materials: a two-dimensional plain-weave quasi-isotropic laminate and a three-dimensional angle-interlock woven composite. Micromechanics-based material models were developed for predicting the response properties of these two materials. The micromechanics based material models were calibrated by correlating the predicted material property values with the measured values. Four-point beam bending sub-element specimens were fabricated with these two fiber architectures and four-point bending tests were performed at room temperature and at 1100 C. Displacements and strains were measured at various locations along the beam and recorded as a function of load magnitude. The calibrated material models were used in concert with a nonlinear finite element solution to simulate the structural response of these two materials in the four-point beam bending tests. The structural response predicted by the nonlinear analysis method compares favorably with the measured response for both materials and for both test temperatures. Results show that the material models scale up fairly well from coupon to subcomponent level.

Sullivan, Roy M.↗
NASA NTRS1982

An exact plane-stress solution for a class of problems in orthotropic elasticity

An exact solution for the stress field within a rectangular slab of orthotropic material is found using a two dimensional Fourier series formulation. The material is required to be in plane stress, with general stress boundary conditions, and the principle axes of the material must be parallel to the sides of the rectangle. Two load cases similar to those encountered in materials testing are investigated using the solution. The solution method has potential uses in stress analysis of composite structures.

Erb, D. A.↗
DOE OSTI2019

EFRC 10@10: Developing the Next Generation of Scientific Talent: Michael Naguib

This is a biography of Michael Naguib, winner of the Workforce Development Award at the EFRC 10@10 Awards Ceremony in 2019. Michael Naguib was born in Egypt and completed his undergraduate and master’s degrees at Cairo University. He wanted to study advanced materials, but there was no place to do so in Egypt. Instead he enrolled in a PhD program at Drexel University in Philadelphia. There he was assigned to explore whether certain materials that have a layered structure (with three layers, each having a different chemical composition) could be used to make better electrodes for lithium ion batteries. Michael found that the materials were not useful as electrodes because lithium ions (the charge carriers in modern batteries) could not penetrate the material. To address this, he tried to modify the material by removing the middle layer with acid. The unexpected result was the discovery of a completely new nano-material: a titanium-carbon compound in the form of a two-dimensional sheet less than a nanometer thick. He and his advisors at Drexel immediately recognized the new material’s potential for energy storage. Publication of that discovery—of what soon became clear was a whole family of two-dimensional materials now called MXenes—triggered a world-wide surge of research. To explore MXenes and related phenomena in more detail, the U.S. Department of Energy’s Office of Science funded an Energy Frontier Research Center (EFRC) on Fluid Interface Reactions, Structures and Transport. The research team included computational modelers, university experts in materials synthesis and thermodynamic analysis, and scientists at DOE’s Oak Ridge National Laboratory (ORNL) who could probe the material’s structure with neutrons and powerful microscopes.

25 ENERGY STORAGE↗
DOE OSTI2022

Layered structures of assembled imine-linked macrocycles and two-dimensional covalent organic frameworks give rise to prolonged exciton lifetimes

Ordered organic materials and assemblies have great potential to be tailored to have desirable properties for optoelectronic applications, such as long exciton lifetime and high directional exciton mobility. Framework materials, such as two-dimensional covalent organic frameworks (2D COFs), as well as their truncated macrocyclic analogues, are versatile platforms to organize functional aromatic systems into designed assemblies and robust materials. In this study we investigate the exciton dynamics in a 2D COF, its corresponding hexagonal macrocycle, and extended nanotubes comprised of stacked macrocycles. The excitonic behavior of these three systems provide an understanding of excitonic processes that occur in the plane of the covalently bonded 2D macromolecules and between layers of the nanotubes and 2D COF. The nanotube and analogous 2D COF exhibit longer excited-state lifetimes (~100 ps) compared to the individual, solvated macrocycles (<0.5 ps). These differences are attributed to the internal conversion facilitated by the internal motions of the imine linkages which are significantly reduced in the assembled macrocycles in the nanotube and 2D COF sheets in the layered structures. The exciton diffusion processes in the assembled nanotubes and 2D COF systems were characterized by the autocorrelations of the transition dipole moment of the excitons, giving the depolarization time constants for both systems to be ~1 ps. This work also reveals the anisotropic exciton dynamics related to the in-plane and inter-plane structural factors in these systems. These studies provide guidance for the design of future COF materials, where the longer excited state lifetimes imparted by assembly are beneficial for optoelectronic applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Numerical investigation of spin excitations in a doped spin chain

We study the doping evolution of spin excitations in a one-dimensional (1D) Hubbard model and its downfolded spin Hamiltonians, by using exact diagonalization combined with cluster perturbation theory. In all models we observe hardening (softening) of spin excitations upon electron (hole) doping, which are reminiscent of recent experiments on two-dimensional (2D) cuprate materials. We also find that the three-site and even higher-order terms are crucial for the low-energy effective spin models to reproduce the magnetic spectra of doped Hubbard systems at a quantitative level. To interpret the numerical results, we further employ a strong coupling slave-boson mean-field theory. The mean-field theory provides an intuitive understanding of the overall compact support of dynamic spin structure factors, including the shift of zero-energy modes and change of spin excitation bandwidth with doping. Our results can serve as predictive benchmarks for future inelastic x-ray or neutron scattering experiments on doped 1D antiferromagnetic Mott insulators.

Pärschke, Ekaterina M.↗
DOE OSTI2017

Theoretical Discovery of a Superconducting Two-Dimensional Metal–Organic Framework

Superconductivity is an interesting quantum phenomenon characterized by zero electrical resistance and the Meissner effect. To date, several distinct families of superconductors (SCs) have been discovered. These include three-dimensional (3D) bulk SCs in both inorganic and organic materials as well as two-dimensional (2D) thin film SCs but only in inorganic materials. In this work, we report on superconductivity in 2D and 3D organic metal–organic frameworks by using first-principles calculations. We show that the highly conductive and recently synthesized Cu-benzenehexathial (BHT) is a Bardeen–Cooper–Schrieffer SC. Remarkably, the monolayer Cu-BHT has a critical temperature (T c ) of 4.43 K, while T c of bulk Cu-BHT is 1.58 K. Different from the enhanced T c in 2D inorganic SCs which is induced by interfacial effects, the T c enhancement in this 2D organic SC is revealed to be the out-of-plane soft-mode vibrations, analogous to surface mode enhancement originally proposed by Ginzburg. Our findings not only shed new light on better understanding 2D superconductivity but also open a new direction to search for SCs by interface engineering with organic materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Strong Magnetocrystalline Anisotropy Arising from Metal–Ligand Covalency in a Metal–Organic Candidate for 2D Magnetic Order

Layered metal–organic frameworks are promising candidates for new two-dimensional magnets, as their synthetic programmability of these materials can provide a route to diverse structural and electronic properties. However, such framework materials typically lack the heavy elements that engender magnetocrystalline anisotropy in the monolayer ferromagnets reported to date. Alternative sources of magnetic anisotropy are therefore needed in these materials. Here, we report the synthesis of single crystals of the framework material (NMe 4 ) 2 [Fe 2 L 3 ] (H 2 L = 3,6-dichloro-2,5-dihydroxybenzoquinone) and evaluate the angular dependence of its magnetic properties. Oriented-crystal magnetization measurements reveal strong uniaxial anisotropy, where the easy axis is aligned with the crystallographic c axis. While the spin carriers of this structure are isotropic $S = ^5/_2$ Fe III metal centers and $S = ^1/_2$ organic linkers, the anisotropy energy of the framework material is comparable to that of reported 2D ferromagnets. Density functional theory calculations indicate that the observed magnetocrystalline anisotropy arises from ligand-to-metal charge transfer that enhances the magnetic anisotropy of the otherwise isotropic Fe centers, suggesting that metal–ligand covalency can be utilized as a general additive for the development of 2D magnets. These results in this study show the possibility for (NMe 4 ) 2 [Fe 2 L 3 ] to retain magnetic order down to the 2D monolayer limit. In addition, the combination of large magnetic anisotropy and semiconducting character in (NMe 4 ) 2 [Fe 2 L 3 ] highlights its potential as a new 2D magnetic semiconductor.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1988

Dynamic range compression/expansion of light beams by photorefractive crystals

Apparatus is provided which greatly reduced the intensity of bright portions of an image while only moderately reducing the brightness of dimmer portions of the image, to thereby compress the range of light intensities to facilitate detection of the image. The apparatus includes a light detector device formed by a chip of photorefractive material. A two-dimensional array of light beams from an object to be detected, passes through a beam splitter to form two arrays of light beams. The two arrays of light beams are directed at different angles against a surface of the chip of photorefractive material, the two arrays of light beams forming coincident images on the surface. One of the the two-dimensional arrays of beams emerging from an opposite surface of the chip has a lower range of intensities, to facilitate detection of the object despite very bright spots on its image. The other array of light beams emerging from the chip has a greater range of intensities than the unprocessed image of the object.

Li-Jen Cheng↗
DOE OSTI2024

Quantum interference in superposed lattices

Charge transport in solids at low temperature reveals a material’s mesoscopic properties and structure. Under a magnetic field, Shubnikov–de Haas (SdH) oscillations inform complex quantum transport phenomena that are not limited by the ground state characteristics and have facilitated extensive explorations of quantum and topological interest in two- and three-dimensional materials. Here, in elemental metal Cr with two incommensurately superposed lattices of ions and a spin-density-wave ground state, we reveal that the phases of several low-frequency SdH oscillations in σ xx (ρ xx ) and σ yy (ρ yy ) are no longer identical but opposite. These relationships contrast with the SdH oscillations from normal cyclotron orbits that maintain identical phases between σ xx (ρ xx ) and σ yy (ρ yy ) . We trace the origin of the low-frequency SdH oscillations to quantum interference effects arising from the incommensurate orbits of Cr’s superposed reciprocal lattices and explain the observed π-phase shift by the reconnection of anisotropic joint open and closed orbits.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗