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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 1,513 records · Page 84
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Coulomb blockade effects in a topological insulator grown on a high- T c cuprate superconductor

The evidence for proximity-induced superconductivity in heterostructures of topological insulators and high- T c cuprates has been intensely debated. We use molecular-beam epitaxy to grow thin films of topological insulator Bi 2 Te 3 on a cuprate Bi 2 Sr 2 CaCu 2 O 8+x , and study the surface of Bi 2 Te 3 using low-temperature scanning tunneling microscopy and spectroscopy. In few unit-cell thick Bi 2 Te 3 films, we find a V-shaped gap-like feature at the Fermi energy in d I /d V spectra. By reducing the coverage of Bi 2 Te 3 films to create nanoscale islands, we discover that this spectral feature dramatically evolves into a much larger hard gap, which can be understood as a Coulomb blockade gap. This conclusion is supported by the evolution of d I /d V spectra with the lateral size of Bi 2 Te 3 islands, as well as by topographic measurements that show an additional barrier separating Bi 2 Te 3 and Bi 2 Sr 2 CaCu 2 O 8+x . We conclude that the prominent gap-like feature in d I /d V spectra in Bi 2 Te 3 films is not a proximity-induced superconducting gap. Instead, it can be explained by Coulomb blockade effects, which take into account additional resistive and capacitive coupling at the interface. Our experiments provide a fresh insight into the tunneling measurements of complex heterostructures with buried interfaces.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Structural, electronic and magnetic properties of carbon doped boron nitride nanowire: Ab initio study

Using spin-polarized density functional theory calculations, we demonstrated that carbon doped boron nitride nanowire (C-doped BNNW) has diverse electronic and magnetic properties depending on position of carbon atoms and their percentages. Our results show that only when one carbon atom is situated on the edge of the nanowire, C-doped BNNW is transformed into half-metal. The calculated electronic structure of the C-doped BNNW suggests that doping carbon can induce localized edge states around the Fermi level, and the interaction among localized edge states leads to semiconductor to half-metal transition. Overall, the bond reconstruction causes of appearance of different electronic behavior such as semiconducting, half-metallicity, nonmagnetic metallic, and ferromagnetic metallic characters. The formation energy of the system shows that when a C atom is doped on surface boron site, system is more stable than the other positions of carbon impurity. Our calculations show that C-doped BNNW may offer unique opportunities for developing nanoscale spintronic materials.

36 MATERIALS SCIENCE↗
DOE OSTI2016

MULTIWAVELENGTH OBSERVATIONS OF THE REDBACK MILLISECOND PULSAR J1048+2339

We report on radio timing and multiwavelength observations of the 4.66 ms redback pulsar J1048+2339, which was discovered in an Arecibo search targeting the Fermi -Large Area Telescope source 3FGL J1048.6+2338. Two years of timing allowed us to derive precise astrometric and orbital parameters for the pulsar. PSR J1048+2339 is in a 6 hr binary and exhibits radio eclipses over half the orbital period and rapid orbital period variations. The companion has a minimum mass of 0.3 M {sub ⊙}, and we have identified a V ∼ 20 variable optical counterpart in data from several surveys. The phasing of its ∼1 mag modulation at the orbital period suggests highly efficient and asymmetric heating by the pulsar wind, which may be due to an intrabinary shock that is distorted near the companion, or to the companion’s magnetic field channeling the pulsar wind to specific locations on its surface. We also present gamma-ray spectral analysis of the source and preliminary results from searches for gamma-ray pulsations using the radio ephemeris.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Ultrahigh-spatial-resolution chemical and magnetic imaging by laser-based photoemission electron microscopy

We report the first experiments carried out on a new chemical and magnetic imaging system, which combines the high spatial resolution of a photoemission electron microscope (PEEM) with a continuous-wave deep-ultraviolet laser. Threshold photoemission is sensitive to the chemical and magnetic structures of the surface of materials. The spatial resolution of PEEM is limited by space charging when using pulsed photon sources as well as aberrations in the electron optics. We show that the use of a continuous-wave laser enabled us to overcome such a limit by suppressing the space-charge effect, allowing us to obtain a resolution of approximately 2.6 nm. With this system, we demonstrated the imaging of surface reconstruction domains on Si(001) by linear dichroism with normal incidence of the laser beam. We also succeeded in magnetic imaging of thin films with the use of magnetic circular dichroism near the Fermi level. The unique features of the ultraviolet laser will give us fast switching of the incident angles and polarizations of the photon source, which will be useful for the characterization of antiferromagnetic materials as well as ferromagnetic materials.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

Gas source molecular beam epitaxy of scandium nitride on silicon carbide and gallium nitride surfaces

Scandium nitride (ScN) is a group IIIB transition metal nitride semiconductor with numerous potential applications in electronic and optoelectronic devices due to close lattice matching with gallium nitride (GaN). However, prior investigations of ScN have focused primarily on heteroepitaxial growth on substrates with a high lattice mismatch of 7%–20%. In this study, the authors have investigated ammonia (NH{sub 3}) gas source molecular beam epitaxy (NH{sub 3}-GSMBE) of ScN on more closely lattice matched silicon carbide (SiC) and GaN surfaces (<3% mismatch). Based on a thermodynamic analysis of the ScN phase stability window, NH{sub 3}-GSMBE conditions of 10{sup −5}–10{sup −4} Torr NH{sub 3} and 800–1050 °C where selected for initial investigation. In-situ x-ray photoelectron spectroscopy (XPS) and ex-situ Rutherford backscattering measurements showed all ScN films grown using these conditions were stoichiometric. For ScN growth on 3C-SiC (111)-(√3 × √3)R30° carbon rich surfaces, the observed attenuation of the XPS Si 2p and C 1s substrate core levels with increasing ScN thickness indicated growth initiated in a layer-by-layer fashion. This was consistent with scanning electron microscopy (SEM) images of 100–200 nm thick films that revealed featureless surfaces. In contrast, ScN films grown on 3C-SiC (111)-(3 × 3) and 3C-SiC (100)-(3 × 2) silicon rich surfaces were found to exhibit extremely rough surfaces in SEM. ScN films grown on both 3C-SiC (111)-(√3 × √3)R30° and 2H-GaN (0001)-(1 × 1) epilayer surfaces exhibited hexagonal (1 × 1) low energy electron diffraction patterns indicative of (111) oriented ScN. X-ray diffraction ω-2θ rocking curve scans for these same films showed a large full width half maximum of 0.29° (1047 arc sec) consistent with transmission electron microscopy images that revealed the films to be poly-crystalline with columnar grains oriented at ≈15° to the [0001] direction of the 6H-SiC (0001) substrate. In-situ reflection electron energy loss spectroscopy measurements determined the band-gap for the NH{sub 3}-GSMBE ScN films to be 1.5 ± 0.3 eV, and thermal probe measurements indicated all ScN films to be n-type. The four point probe sheet resistance of the ScN films was observed to increase with decreasing growth temperature and decreased with unintentional oxygen incorporation. Hg probe capacitance–voltage measurements indicated N{sub D}-N{sub A} decreased with decreasing growth temperature from 10{sup 19} to 10{sup 20}/cm{sup 3} for the lowest resistivity films to ≅5 × 10{sup 16}/cm{sup 3} for the highest resistivity films. In-situ ultraviolet photoelectron spectroscopy measurements additionally showed the valence band maximum moving from 1.4 to 0.8 eV below the Fermi level with decreasing growth temperature consistent with the increased resistivity and reduction in carrier concentration. These results suggest that additional reductions in ScN carrier concentrations can be achieved via continued optimization of ScN growth conditions and selection of substrate orientation and surface termination.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Pick-and-Place Transfer of Arbitrary-Metal Electrodes for van der Waals Device Fabrication

Van der Waals electrode integration is a promising strategy to create nearly perfect interfaces between metals and 2D materials, with advantages such as eliminating Fermi-level pinning and reducing contact resistance. However, the lack of a simple, generalizable pick-and-place transfer technology has greatly hampered the wide use of this technique. Here, we demonstrate the pick-and-place transfer of prefabricated electrodes from reusable polished hydrogenated diamond substrates without the use of any sacrificial layers due to the inherent low-energy and dangling-bond-free nature of the hydrogenated diamond surface. The technique enables transfer of arbitrary-metal electrodes and an electrode array, as demonstrated by successful transfer of eight different elemental metals with work functions ranging from 4.22 to 5.65 eV. We also demonstrate the electrode array transfer for large-scale device fabrication. The mechanical transfer of metal electrodes from diamond to van der Waals materials creates atomically smooth interfaces with no interstitial impurities or disorder, as observed with cross-section high-resolution transmission electron microscopy and energy-dispersive X-ray spectroscopy. As a demonstration of its device application, we use the diamond transfer technique to create metal contacts to monolayer transition metal dichalcogenide semiconductors with high-work-function Pd, low-work-function Ti, and semimetal Bi to create n- and p-type field-effect transistors with low Schottky barrier heights. We also extend this technology to air-sensitive materials (trilayer 1T’ WTe 2 ) and other applications such as ambipolar transistors, Schottky diodes, and optoelectronics. This highly reliable and reproducible technology paves the way for new device architectures and high-performance devices.

2D materials↗
DOE OSTI2022

Plasmon-Assisted Direct Interfacial Charge Transfer Enables Molecular Photodissociation on Metal Surfaces

Plasmonic photocatalysis is promising for driving reactions out of equilibrium, leading to enhanced rates and selectivity, but the energy and charge transfer mechanism at the interface remains to be explored. Here, we revisit visible-light plasmon-assisted photodissociation of dimethyl disulfide molecules (S–S bond cleavage) over single-crystalline silver and copper surfaces, using density functional theory calculations and the delta self-consistent field method. We investigate different excitation mechanisms and show that the direct intramolecular excitations, as suggested earlier to explain the experimental findings, cannot address the observed catalytic bond activation. Instead, the calculated excitations mediated by the metal Fermi level agree well with the threshold energy and maximum-yield energy in experiments and suggest that the reaction follows a direct interfacial charge transfer mechanism. Furthermore, we show that the excitation energy and the charge transfer can be modulated by introducing excess charges in the systems. Here, this study thus provides a fundamental understanding of interfacial charge transfer for driving plasmonic photocatalysis.

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

Topological surface currents accessed through reversible hydrogenation of the three-dimensional bulk

Hydrogen, the smallest and most abundant element in nature, can be efficiently incorporated within a solid and drastically modify its electronic and structural state. In most semiconductors interstitial hydrogen binds to defects and is known to be amphoteric, namely it can act either as a donor (H + ) or an acceptor (H - ) of charge, nearly always counteracting the prevailing conductivity type. Here we demonstrate that hydrogenation resolves an outstanding challenge in chalcogenide classes of three-dimensional (3D) topological insulators and magnets — the control of intrinsic bulk conduction that denies access to quantum surface transport, imposing severe thickness limits on the bulk. With electrons donated by a reversible binding of H + ions to Te(Se) chalcogens, carrier densities are reduced by over 10 20 cm -3 , allowing tuning the Fermi level into the bulk bandgap to enter surface/edge current channels without altering carrier mobility or the bandstructure. The hydrogen-tuned topological nanostructures are stable at room temperature and tunable disregarding bulk size, opening a breadth of device platforms for harnessing emergent topological states.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Seleno groups control the energy-level alignment between conjugated organic molecules and metals

The charge injection from metallic electrodes into hole transporting layers of organic devices often suffers from deviations from vacuum-level alignment at the interface. Even for weakly interacting cases, Pauli repulsion causes an interface dipole between the metal and conjugated organic molecules (COMs) (so called “push-back” or “cushion” effect), which leads notoriously to an increase of the hole injection barrier. On the other hand, for chalcogenol self assembled monolayers (SAMs) on metal surfaces, chemisorption via the formation of chalcogen-metal bonds is commonly observed. In these cases, the energy-level alignment is governed by chalcogen-derived interface states in the vicinity of the metal Fermi-level. In this work, we present X-ray and ultraviolet photoelectron spectroscopy data that demonstrate that the interfacial energy-level alignment mechanism found for chalcogenol SAMs also applies to seleno-functionalized COMs. This can be exploited to mitigate the push-back effect at metal contacts, notably also when COMs with low ionization energies are employed, permitting exceedingly low hole injection barriers, as shown here for the interfaces of tetraseleno-tetracene with Au(111), Ag(111), and Cu(111)

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Quantum-mechanical approach to predissociation of water dimers in the vibrational adiabatic representation: Importance of channel interactions

The results of application of the quantum-mechanical adiabatic theory to vibrational predissociation (VPD) of water dimers, (H{sub 2}O){sub 2} and (D{sub 2}O){sub 2}, are presented. We consider the VPD processes including the totally symmetric OH mode of the dimer and the bending mode of the fragment. The VPD in the adiabatic representation is induced by breakdown of the vibrational adiabatic approximation, and two types of nonadiabatic coupling matrix elements are involved: one provides the VPD induced by the low-frequency dissociation mode and the other provides the VPD through channel interactions induced by the low-frequency modes. The VPD rate constants were calculated using the Fermi golden rule expression. A closed form for the nonadiabatic transition matrix element between the discrete and continuum states was derived in the Morse potential model. All of the parameters used were obtained from the potential surfaces of the water dimers, which were calculated by the density functional theory procedures. The VPD rate constants for the two processes were calculated in the non-Condon scheme beyond the so-called Condon approximation. The channel interactions in and between the initial and final states were taken into account, and those are found to increase the VPD rates by 3(1) orders of magnitude for the VPD processes in (H{sub 2}O){sub 2} ((D{sub 2}O){sub 2}). The fraction of the bending-excited donor fragments is larger than that of the bending-excited acceptor fragments. The results obtained by quantum-mechanical approach are compared with both experimental and quasi-classical trajectory calculation results.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Relativistic Fermi-Ulam map: Application to WEGA stellarator lower hybrid power operation

Analytical and numerical support is here provided in support of the explanation [Laqua et al., Plasma Phys. Controlled Fusion 56, 075022 (2014)] for the observation of ∼MeV electrons during Lower Hybrid (LH) operation in EC pre-heated plasma at the WEGA stellarator [Otte et al., Nukleonika, 57, 171 (2012)]. In the quoted experiments, LH power from the WEGA TE{sub 11} circular waveguide, 9 cm diameter, un-phased, 2.45 GHz antenna, is radiated into a B ≅ 0.5 T, n{sup ¯}{sub e} ≅ 5 × 10{sup 17} 1/m{sup 3} plasma at T{sub e} ≅ 10 eV bulk temperature with an EC-generated 50 keV population of electrons. In response, the fast electrons travel around flux or drift surfaces essentially without collisions, repeatedly interacting with the rf field close to the antenna mouth, and gaining energy in the process. Our WEGA antenna calculations indicate a predominantly standing electric field pattern at the antenna mouth. From a simple approximation of the corresponding Hamiltonian equations of motion, we derive here a relativistic generalization of the simplified area-preserving Fermi-Ulam (F-U) map [M. A. Lieberman and A. J. Lichtenberg, Phys. Rev. A 5, 1852 (1972), Lichtenberg et al., Physica D 1, 291 (1980)], allowing phase-space global stochasticity analysis. At typical WEGA plasma and antenna conditions, and with correlated phases between electron–antenna electric field interaction events, the F-U map and supporting numerical simulations predict an absolute energy barrier in the range of 300 keV. In contrast, with random phases intervening between interaction events, the electron energy can reach ∼MeV values, compatible with the measurements on WEGA [Laqua et al., Plasma Phys. Controlled Fusion 56, 075022 (2014)].

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Carrier velocity effect on carbon nanotube Schottky contact

One of the most important drawbacks which caused the silicon based technologies to their technical limitations is the instability of their products at nano-level. On the other side, carbon based materials such as carbon nanotube (CNT) as alternative materials have been involved in scientific efforts. Some of the important advantages of CNTs over silicon components are high mechanical strength, high sensing capability and large surface-to-volume ratio. In this article, the model of CNT Schottky transistor current which is under exterior applied voltage is employed. This model shows that its current has a weak dependence on thermal velocity corresponding to the small applied voltage. The conditions are quite different for high bias voltages which are independent of temperature. Our results indicate that the current is increased by Fermi velocity, but the I–V curves will not have considerable changes with the variations in number of carriers. It means that the current doesn’t increase sharply by voltage variations over different number of carriers.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Orbital-Resolved Imaging of the Adsorbed State of Pyridine on GaP(110) Identifies Sites Susceptible to Nucleophilic Attack

Artificial photosynthesis by photoelectrocatalytic CO 2 reduction is dependent, as is natural photosynthesis, on interfacial electron transfer to couple light excitation energy to reaction centers. For heterogeneous systems, in the context of frontier orbital theory, artificial reaction centers are defined through the interactions of filled and empty orbitals within a few electron volts of the Fermi energy of the adsorbate complex. Here we report a scanning tunneling microscopy (STM) and density functional theory investigation of the orbital-resolved adsorption state defining the dative bonding interaction between a III-V semiconductor surface [GaP(110)] and a N containing heteroaromatic (pyridine). This system was selected for its relevance to photoelectrocatalysis utilizing heteroaromatic co-catalysts, which has been reported to yield highly selective CO 2 reduction to fuels. By examining the distribution of unoccupied molecular orbitals, we show that STM images can be used to positively identify the sites on pyridine susceptible to nucleophilic attack, consistent with frontier orbital theory. Furthermore, this indicates that STM can be used to explore the local reaction centers of adsorbed ambidentate electrophiles and nucleophiles relevant to artificial photosynthesis, and more broadly to generate critical mechanistic information for various heterogeneous acid-base reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Understanding the apparent fractional charge of protons in the aqueous electrochemical double layer

A detailed atomic-scale description of the electrochemical interface is essential to the understanding of electrochemical energy transformations. In this work, we investigate the charge of solvated protons at the Pt(111) | H 2 O and Al(111) | H 2 O interfaces. Using semi-local density functional theory as well as hybrid functionals and embedded correlated wavefunction methods as higher-level benchmarks, we show that the effective charge of a solvated proton in the electrochemical double layer or outer Helmholtz plane at all levels of theory is fractional, when the solvated proton and solvent band edges are aligned correctly with the Fermi level of the metal ( E F ). In conclusion, the observed fractional charge in the absence of frontier band mis-alignment arises from a significant overlap between the proton and the electron density from the metal surface, and results in an energetic difference between protons in bulk solution and those in the outer Helmholtz plane.

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

Thermal hysteretic behavior and negative magnetoresistance in the charge density wave material EuTe 4

EuTe 4 is a van der Waals material exhibiting a charge density wave (CDW) with a large thermal hysteresis in the resistivity and CDW gap. In this paper, we systematically study the electronic structure and transport properties of EuTe 4 using high-resolution angle-resolved photoemission spectroscopy (ARPES), magnetoresistance (MR) measurements, and scanning tunneling microscopy (STM). Here, we observe a CDW gap of ~ 200meV at low temperatures that persists up to 400 K, suggesting that the CDW transition occurs at a much higher temperature. The ARPES intensity near the Fermi level shows large thermal hysteretic behavior, consistent with the resistivity measurement. The hysteresis in the resistivity measurement does not change under a magnetic field up to 7 T, excluding the thermal magnetic hysteretic effect. Instead, the surface topography measured with STM shows surface domains with different CDW trimerization directions, which may be important for the thermal hysteretic behavior. Interestingly, we reveal a large negative MR at low temperatures that can be associated with the canting of magnetically ordered Eu spins. Our results shed light on the understanding of magnetic, transport, and electronic properties of EuTe 4 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Quench Protection Performance Measurements in the First MQXF Magnet Models

The European Organization for Nuclear Research (CERN) and U.S. LHC Accelerator Research Program (LARP) are jointly developing Nb3Sn quadrupole magnets to be installed in the LHC for its upgrade to higher luminosity. These magnets' quench protection system will include a combination of quench heaters attached to the coil surfaces and coupling-loss-induced quench (CLIQ) units electrically connected to the magnets. Different protection elements have been characterized separately and simultaneously by implementing them on two 1.2-m-long model quadrupole magnets, tested at Fermi National Acceleration Laboratory and CERN, and one 4-m-long mirror magnet tested at Brookhaven Nation Laboratory. After analyzing the test data, their performances have been positively evaluated. Furthermore, the electrothermal transients occurring after a quench have been simulated with the LEDET software and the results are compared to experimental results. The preferred quench protection system configuration relies both on heaters and CLIQ. This solution is based on electrically robust components, achieves an effective reduction of the coils hot spot temperature after a quench, and offers increased redundancy against component failures.

43 PARTICLE ACCELERATORS↗
DOE OSTI2025

First observations of solar halo gamma rays over a full solar cycle

We analyze 15 years of Fermi-LAT data and produce a detailed model of the Sun’s inverse-Compton scattering emission (solar halo), which is powered by interactions between ambient cosmic-ray electrons and positrons with sunlight. By developing a novel analysis method to analyze moving sources, we robustly detect the solar halo at energies between 31.6 MeV and 100 GeV, and angular extensions up to 45° from the Sun, providing new insight into spatial regions where there are no direct measurements of the Galactic cosmic-ray flux. The large statistical significance of our signal allows us to subdivide the data and provide the first 𝛾-ray probes into the time variation and azimuthal asymmetry of the solar modulation potential, finding time-dependent changes in solar modulation both parallel and perpendicular to the ecliptic plane. Our results are consistent with (but with independent uncertainties from) local cosmic-ray measurements, unlocking new probes into astrophysical processes near the solar surface.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Formation of quantum spin Hall state on Si surface and energy gap scaling with strength of spin orbit coupling

For potential applications in spintronics and quantum computing, it is desirable to place a quantum spin Hall insulator [i.e., a 2D topological insulator (TI)] on a substrate while maintaining a large energy gap. Here, we demonstrate a unique approach to create the large-gap 2D TI state on a semiconductor surface, based on first-principles calculations and effective Hamiltonian analysis. We show that when heavy elements with strong spin orbit coupling (SOC) such as Bi and Pb atoms are deposited on a patterned H-Si(111) surface into a hexagonal lattice, they exhibit a 2D TI state with a large energy gap of ≥0.5 eV. The TI state arises from an intriguing substrate orbital filtering effect that selects a suitable orbital composition around the Fermi level, so that the system can be matched onto a four-band effective model Hamiltonian. Furthermore, it is found that within this model, the SOC gap does not increase monotonically with the increasing strength of SOC. These interesting results may shed new light in future design and fabrication of large-gap topological quantum states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗