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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 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Configuration of ripple domains and their topological defects formed under local mechanical stress on hexagonal monolayer graphene

Ripples in graphene are extensively investigated because they ensure the mechanical stability of two-dimensional graphene and affect its electronic properties. They arise from spontaneous symmetry breaking and are usually manifested in the form of domains with long-range order. It is expected that topological defects accompany a material exhibiting long-range order, whose functionality depends on characteristics of domains and topological defects. However, there remains a lack of understanding regarding ripple domains and their topological defects formed on monolayer graphene. Here we explore configuration of ripple domains and their topological defects in exfoliated monolayer graphenes on SiO₂/Si substrates using transverse shear microscope. We observe three-color domains with three different ripple directions, which meet at a core. Furthermore, the closed domain is surrounded by an even number of cores connected together by domain boundaries, similar to topological vortex and anti-vortex pairs. In addition, we have found that axisymmetric three-color domains can be induced around nanoparticles underneath the graphene. This fascinating configuration of ripple domains may result from the intrinsic hexagonal symmetry of two-dimensional graphene, which is supported by theoretical simulation using molecular dynamics. Our findings are expected to play a key role in understanding of ripple physics in graphene and other two-dimensional materials.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Study of spin-ordering and spin-reorientation transitions in hexagonal manganites through Raman spectroscopy

Spin-wave (magnon) scattering, when clearly observed by Raman spectroscopy, can be simple and powerful for studying magnetic phase transitions. In this paper, we present how to observe magnon scattering clearly by Raman spectroscopy, then apply the Raman method to study spin-ordering and spin-reorientation transitions of hexagonal manganite single crystal and thin films and compare directly with the results of magnetization measurements. Our results show that by choosing strong resonance condition and appropriate polarization configuration, magnon scattering can be clearly observed and the temperature dependence of magnon scattering can be simple and powerful quantity for investigating spin-ordering as well as spin-reorientation transitions. Especially, the Raman method would be very helpful for investigating the weak spin-reorientation transitions by selectively probing the magnons in the Mn 3+ sublattices, while leaving out the strong effects of paramagnetic moments of the rare earth ions.

Science & Technology - Other Topics↗
DOE OSTI2016

Rolling-induced Face Centered Cubic Titanium in Hexagonal Close Packed Titanium at Room Temperature

Combining transmission electron microscopes and density functional theory calculations, we report the nucleation and growth mechanisms of room temperature rolling induced face-centered cubic titanium (fcc-Ti) in polycrystalline hexagonal close packed titanium (hcp-Ti). Fcc-Ti and hcp-Ti take the orientation relation: $\langle$0001$\rangle$ hcp|| $\langle$001$\rangle$ fcc and {$10\bar{1}0$} hcp|| {110} fcc , different from the conventional one. The nucleation of fcc-Ti is accomplished via pure-shuffle mechanism with a minimum stable thickness of three atomic layers, and the growth via shear-shuffle mechanisms through gliding two-layer disconnections or pureshuffle mechanisms through gliding four-layer disconnections. Such phase transformation offers an additional plastic deformation mode comparable to twinning.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Phonon Transport at the Interfaces of Vertically Stacked Graphene and Hexagonal Boron Nitride Heterostructures

Hexagonal boron nitride (h-BN) is a substrate for graphene based nano-electronic devices. We investigate the ballistic phonon transport at the interface of vertically stacked graphene and h-BN heterostructures using first principles density functional theory and atomistic Green's function simulations considering the influence of lattice stacking. We compute the frequency and wave-vector dependent transmission function and observe distinct stacking-dependent phonon transmission features for the h-BN/graphene/h-BN sandwiched systems. We find that the in-plane acoustic modes have the dominant contributions to the phonon transmission and thermal boundary conductance (TBC) for the interfaces with the carbon atom located directly on top of the boron atom (C–B matched) because of low interfacial spacing. The low interfacial spacing is a consequence of the differences in the effective atomic volume of N and B and the difference in the local electron density around N and B. For the structures with the carbon atom directly on top of the nitrogen atom (C–N matched), the spatial distance increases and the contribution of in-plane modes to the TBC decreases leading to higher contributions by out-of-plane acoustic modes. We find that the C–B matched interfaces have stronger phonon–phonon coupling than the C–N matched interfaces, which results in significantly higher TBC (more than 50%) in the C–B matched interface. The findings in this study will provide insights to understand the mechanism of phonon transport at h-BN/graphene/h-BN interfaces, to better explain the experimental observations and to engineer these interfaces to enhance heat dissipation in graphene based electronic devices.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2017

Template growth of Au, Ni and Ni–Au nanoclusters on hexagonal boron nitride/Rh(111): a combined STM, TPD and AES study

In this study, the template growth of Au, Ni, and Ni–Au bimetallic nanoclusters on hexagonal boron nitride/Rh(111), i.e. h-BN/Rh(111), was investigated via scanning tunneling microscopy (STM), temperature programmed-desorption (TPD), and Auger electron spectroscopy (AES). STM study shows that template growth of Au clusters on h-BN/Rh(111) forms mainly well-dispersed monolayer clusters. In contrast, Ni forms large multilayer clusters showing a relatively high diffusivity on h-BN/Rh(111) substrate. Ni–Au bimetallic clusters are effectively formed first by Au deposition followed by Ni deposition, with the Au clusters functioning as nucleation sites for the subsequently deposited Ni. Further structural analysis was carried out via TPD and AES. The resulting TPD and AES data show the surface composition and charge transfer between Au and Ni of the bimetallic clusters. These results suggest that the h-BN/Rh(111) substrate represents a unique candidate for supporting Ni–Au bimetallic clusters in further catalytic reactions.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Responsive blends of block copolymers stabilize the hexagonally perforated lamellae morphology

Blends of block copolymers can form phases and exhibit features distinct from the constituent materials. Herein we study thin film blends of cylinder-forming and lamellar-forming block copolymers across a range of substrate surface energies. Blend materials are responsive to interfacial energy, allowing selection of pure or coexisting phases based on surface chemistry. Blending stabilizes certain motifs that are typically metastable, and can be used to generate pure hexagonally perforated lamellar thin films across a range of film thicknesses and surface energies. This tolerant behavior is ascribed to the ability of blend materials to redistribute chains to stabilize otherwise high-energy defect structures. The blend responsiveness allows the morphology to be spatially defined through multi-tone chemical surface patterns.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2025

First-principles elucidation of defect-mediated Li transport in hexagonal boron nitride

Hexagonal boron nitride (hBN) is a promising candidate as a protective membrane or separator in Li-ion and Li–S batteries, given its excellent chemical stability, mechanical robustness, and high thermal conductivity. In addition, hBN can be functionalized by introducing defects and dopants, or be directly integrated into other active components of batteries, which further augments its appeal to the field. Here, we use first-principles simulations to evaluate the role of atomic defects in hBN in regulating the Li-ion diffusion mechanism and associated kinetics. Specifically, the following four distinct types of vacancy defects are considered: isolated single B and N vacancies, a B–N vacancy pair, and a B 3 N vacancy cluster. It is found that these defect sites generally favor Li intercalation and out-of-plane diffusion but slow down in-plane Li-ion diffusion due to a strong Li trapping effect at the defect sites. Such a trapping effect is, however, highly local such that it does not necessarily affect the overall Li-ion conductivity in defected hBN layers. The present systematic evaluation of the impact of atomic defects on Li ion migration and accompanied charge analysis of hBN lattice in response to Li-ion diffusion provide a mechanistic understanding of Li-ion transport behavior in defected hBN and highlight the potential of defect engineering to achieve optimal material performance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Multiscale analysis of large twist ferroelectricity and swirling dislocations in bilayer hexagonal boron nitride

With its atomically thin structure and intrinsic ferroelectric properties, heterodeformed bilayer hexagonal boron nitride (hBN) has gained prominence in next-generation non-volatile memory applications. However, studies to date have focused almost exclusively on small-twist bilayer hBN, leaving the question of whether ferroelectricity can persist under small heterostrain and large heterodeformation entirely unexplored. In this work, we establish the crystallographic origin of ferroelectricity in bilayer hBN configurations heterodeformed relative to high-symmetry configurations such as AA-stacking and 21.786789° twisted configurations (Σ7), using Smith normal form bicrystallography. We then demonstrate out-of-plane ferroelectricity in bilayer hBN across configurations vicinal to both the AA and Σ7 stackings. Atomistic simulations reveal that AA-vicinal systems support ferroelectricity under both small twist and small strain, with polarization switching in the latter governed by the deformation of swirling dislocations rather than the straight interface dislocations seen in the former. For Σ7-vicinal systems, where existing interatomic potentials underperform particularly under extreme out-of-plane compression, we develop a density-functional-theory-informed continuum framework—the bicrystallography-informed frame-invariant multiscale (BFIM) model, which captures out-of-plane ferroelectricity in heterodeformed configurations vicinal to Σ7 stacking. Interface dislocations in these large heterodeformed bilayer configurations exhibit markedly smaller Burgers vectors compared to interface dislocations in small-twist and small-strain bilayer hBN. The BFIM model reproduces experimental results and provides a powerful, computationally efficient framework for predicting ferroelectricity in large-unit-cell heterostructures where atomistic simulations are prohibitively expensive.

Ahmed, Md Tusher [Univ. of Illinois at Urbana-Cham↗
DOE OSTI2011

Rotating-filaments-pairs in a hexagonal superlattice state in dielectric barrier discharge

Rotating-filaments-pairs in a hexagonal superlattice state (HSS) are studied in a dielectric barrier discharge system. The evolution and phase diagrams of HSS are given. The wavelength of HSS and the mean diameter of the two rotating filaments all decrease with the increase of applied voltage. The instantaneous orientations of rotating-filaments-pairs are equal probability approximately. There is a larger peak and a smaller one in both the probability density functions of the rotation speed ({omega}) of rotating filaments and that of the distance (D) between two rotating filaments. According to the fitting curves of ln{omega}{sup 2} vs. lnD, {omega}{sup 2} is inversely proportional to D{sup 7}. The rotation of filaments is discussed theoretically by the force among surface charges.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Two-dimensional excitons in three-dimensional hexagonal boron nitride

The recombination processes of excitons in hexagonal boron nitride (hBN) have been probed using time-resolved photoluminescence. It was found that the theory for two-dimensional (2D) exciton recombination describes well the exciton dynamics in three-dimensional hBN. The exciton Bohr radius and binding energy deduced from the temperature dependent exciton recombination lifetime is around 8 Å and 740 meV, respectively. The effective masses of electrons and holes in 2D hBN deduced from the generalized relativistic dispersion relation of 2D systems are 0.54m{sub o}, which are remarkably consistent with the exciton reduced mass deduced from the experimental data. Our results illustrate that hBN represents an ideal platform to study the 2D optical properties as well as the relativistic properties of particles in a condensed matter system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Layered insulator hexagonal boron nitride for surface passivation in quantum dot solar cell

Single crystalline, two dimensional (2D) layered insulator hexagonal boron nitride (h-BN), is demonstrated as an emerging material candidate for surface passivation on mesoporous TiO{sub 2}. Cadmium selenide (CdSe) quantum dot based bulk heterojunction (BHJ) solar cell employed h-BN passivated TiO{sub 2} as an electron acceptor exhibits photoconversion efficiency ∼46% more than BHJ employed unpassivated TiO{sub 2}. Dominant interfacial recombination pathways such as electron capture by TiO{sub 2} surface states and recombination with hole at valence band of CdSe are efficiently controlled by h-BN enabled surface passivation, leading to improved photovoltaic performance. Highly crystalline, confirmed by transmission electron microscopy, dangling bond-free 2D layered h-BN with self-terminated atomic planes, achieved by chemical exfoliation, enables efficient passivation on TiO{sub 2}, allowing electronic transport at TiO{sub 2}/h-BN/CdSe interface with much lower recombination rate compared to an unpassivated TiO{sub 2}/CdSe interface.

14 SOLAR ENERGY↗
DOE OSTI2013

Note: An ion source for alkali metal implantation beneath graphene and hexagonal boron nitride monolayers on transition metals

The construction of an alkali-metal ion source is presented. It allows the acceleration of rubidium ions to an energy that enables the penetration through monolayers of graphene and hexagonal boron nitride. Rb atoms are sublimated from an alkali-metal dispenser. The ionization is obtained by surface ionization and desorption from a hot high work function surface. The ion current is easily controlled by the temperature of ionizer. Scanning Tunneling Microscopy measurements confirm ion implantation.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Energetics of vacancy segregation to symmetric tilt grain boundaries in hexagonal closed pack materials

Molecular static simulations of 190 symmetric tilt grain boundaries in hexagonal closed pack metals were used to understand the energetics of vacancy segregation, which is important for designing stable interfaces in harsh environments. Simulation results show that the local arrangements of grain boundaries and the resulting structural units have a significant influence on the magnitude of vacancy binding energies, and the site-to-site variation within each boundary is substantial. Comparing the vacancy binding energies for each site in different c/a ratio materials shows that the binding energy increases significantly with an increase in c/a ratio. For example, in the [12{sup ¯}10] tilt axis, Ti and Zr with c/a = 1.5811 have a lower vacancy binding energy than the Mg with c/a = 1.6299. Furthermore, when the grain boundary energies of all 190 boundaries in all three elements are plotted against the vacancy binding energies of the same boundaries, a highly negative correlation (r = −0.7144) is revealed that has a linear fit with a proportionality constant of −25 Å{sup 2}. This is significant for applications where extreme environmental damage generates lattice defects and grain boundaries act as sinks for both vacancies and interstitial atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Intrinsic magnetic properties of hexagonal LuFeO{sub 3} and the effects of nonstoichiometry

We used oxide molecular-beam epitaxy in a composition-spread geometry to deposit hexagonal LuFeO{sub 3} (h-LuFeO{sub 3}) thin films with a monotonic variation in the Lu/Fe cation ratio, creating a mosaic of samples that ranged from iron rich to lutetium rich. We characterized the effects of composition variation with x-ray diffraction, atomic force microscopy, scanning transmission electron microscopy, and superconducting quantum interference device magnetometry. After identifying growth conditions leading to stoichiometric film growth, an additional sample was grown with a rotating sample stage. From this stoichiometric sample, we determined stoichiometric h-LuFeO{sub 3} to have a T{sub N} = 147 K and M{sub s} = 0.018 μ{sub B}/Fe.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Contact-induced spin polarization of monolayer hexagonal boron nitride on Ni(111)

Hexagonal boron nitride (h-BN) is a promising barrier material for graphene spintronics. In this Letter, spin-polarized metastable de-excitation spectroscopy (SPMDS) is employed to study the spin-dependent electronic structure of monolayer h-BN/Ni(111). The extreme surface sensitivity of SPMDS enables us to elucidate a partial filling of the in-gap states of h-BN without any superposition of Ni 3d signals. The in-gap states are shown to have a considerable spin polarization parallel to the majority spin of Ni. The positive spin polarization is attributed to the π-d hybridization and the effective spin transfer to the nitrogen atoms at the h-BN/Ni(111) interface.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

High quality single atomic layer deposition of hexagonal boron nitride on single crystalline Rh(111) four-inch wafers

The setup of an apparatus for chemical vapor deposition (CVD) of hexagonal boron nitride (h-BN) and its characterization on four-inch wafers in ultra high vacuum (UHV) environment is reported. It provides well-controlled preparation conditions, such as oxygen and argon plasma assisted cleaning and high temperature annealing. In situ characterization of a wafer is accomplished with target current spectroscopy. A piezo motor driven x-y stage allows measurements with a step size of 1 nm on the complete wafer. To benchmark the system performance, we investigated the growth of single layer h-BN on epitaxial Rh(111) thin films. A thorough analysis of the wafer was performed after cutting in atmosphere by low energy electron diffraction, scanning tunneling microscopy, and ultraviolet and X-ray photoelectron spectroscopies. The apparatus is located in a clean room environment and delivers high quality single layers of h-BN and thus grants access to large area UHV processed surfaces, which had been hitherto restricted to expensive, small area single crystal substrates. The facility is versatile enough for customization to other UHV-CVD processes, e.g., graphene on four-inch wafers.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Temperature dependent dielectric function and the E{sub 0} critical points of hexagonal GaN from 30 to 690 K

The complex dielectric function ε and the E{sub 0} excitonic and band-edge critical-point structures of hexagonal GaN are reported for temperatures from 30 to 690 K and energies from 0.74 to 6.42 eV, obtained by rotating-compensator spectroscopic ellipsometry on a 1.9 μm thick GaN film deposited on a c-plane (0001) sapphire substrate by molecular beam epitaxy. Direct inversion and B-splines in a multilayer-structure calculation were used to extract the optical properties of the film from the measured pseudodielectric function 〈ε〉. At low temperature sharp E{sub 0} excitonic and critical-point interband transitions are separately observed. Their temperature dependences were determined by fitting the data to the empirical Varshni relation and the phenomenological expression that contains the Bose-Einstein statistical factor.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Inter-layer potential for hexagonal boron nitride

A new interlayer force-field for layered hexagonal boron nitride (h-BN) based structures is presented. The force-field contains three terms representing the interlayer attraction due to dispersive interactions, repulsion due to anisotropic overlaps of electron clouds, and monopolar electrostatic interactions. With appropriate parameterization, the potential is able to simultaneously capture well the binding and lateral sliding energies of planar h-BN based dimer systems as well as the interlayer telescoping and rotation of double walled boron-nitride nanotubes of different crystallographic orientations. The new potential thus allows for the accurate and efficient modeling and simulation of large-scale h-BN based layered structures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗