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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 1,261 records · Page 70
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Electronic States of Nanosystems Based on Cadmium Sulfide in the Zinc-Blende Form

The electronic structure of nanosystems based on cadmium sulfide in the zinc-blende form (zb-CdS) is investigated using the method of density functional theory with the application of pseudopotentials. It is shown that this approach makes it possible to adequately describe the electronic states of this material. It is found that the (100)-zb-CdS surface is characterized by a metal-like electronic-state density, while the (110)-zb-CdS surface corresponds to the band gap at the Fermi level and nanofilms with this orientation can be used as a material for semiconductor devices. Epitaxial layered (110)-zb-CdS–Si nanosystems also manifest semiconductor properties.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Topological surface states of semimetal TaSb 2

Topological surface states, protected by the global symmetry of the materials, are the keys to understanding various novel electrical, magnetic, and optical properties. TaSb 2 is a newly discovered topological material with unique transport phenomena, including negative magnetoresistance and resistivity plateau, whose microscopic understanding is yet to be reached. In this study, we investigate the electronic band structure of TaSb 2 using angle-resolved photoemission spectroscopy and density functional theory. Our analyses reveal distinct bulk and surface states in TaSb 2 , providing direct evidence of its topological nature. Notably, surface states predominate the electronic contribution near the Fermi level, while bulk bands are mostly located at higher binding energies. Our study underlines the importance of systematic investigations into the electronic structures of topological materials, offering insights into their fundamental properties and potential applications in future technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2019

3.9 GHz SRF Production Cavities for LCLS-II

The main part of the SRF linac for the Linac Coherent Light Source II (LCLS-II) at SLAC will consist of 35 cryomodules with superconducting RF cavities operating at 1.3 GHz. In addition, two cryomodules with 3.9 GHz cavities will be installed and help to linearize the longitudinal phase space of the beam. During the design verification phase, four prototype 9-cell 3.9 GHz cavities had been built by industry and then processed, including chemical surface removal and heat treatment, and tested at Fermi National Accelerator Laboratory. Based on the resulting cavity treatment recipe, 24 cavities (for two cryomodules to be installed in the linac and one spare cryomodule) have been built by industry and tested at Fermilab prior to cryomodule string assembly. We present an overview of the cavity production and the results of the vertical acceptance tests for the LCLS-II 3.9 GHz cavities.

43 PARTICLE ACCELERATORS↗
DOE OSTI2021

Receiving flat bands near the Fermi level in 1T-VSe2 by using angle resolved photoemission spectroscopy

Here, we study the surface electronic structure of 1T-VSe 2 by means of angle resolved photoemission spectroscopy and uncover a dispersion-less emission located in the vicinity of the Fermi level. Its crystal momentum dependency reveals that it occupies large portions of the Brillouin zone (BZ), where no bulk band is expected. Upon electron doping (deposition of Rb-atoms), the system evolves in a surprising way. Besides the expected down-shifting of the bands, a splitting of both bulk and dispersion-less emission is observed. This peculiar behavior strongly suggests the intrinsic nature of the dispersion-less emission. Its characterization may therefore be relevant to a deeper understanding of the physics of transition metal dichalcogenides.

43 PARTICLE ACCELERATORS↗
DOE OSTI2021

Robust topological state against magnetic impurities observed in the superconductor PbTaSe 2

Magnetic impurities deposited on topological superconductor candidate PbTaSe 2 can introduce a nonsplitting zero-energy state inside the superconducting gap, which has been proposed as a field-free platform for topological zero modes. However, it is still unclear how robust the topological state in PbTaSe 2 is against magnetic impurities, which is related to the topological nature of the zero-energy state as well as its potential for quantum computation. In this paper, we use scanning tunneling microscopy to study the topological surface state in the normal state of PbTaSe 2 under the perturbation of magnetic impurities. We visualize the quasiparticle interference (QPI) arising from the topological surface state. We then deposit Fe impurities on the surface to form atomic Fe adatoms. We find that each Fe adatom sits at a unique interstitial position on the surface and features a local state at high energies, both of which are consistent with our first-principles calculation that further reveals its large magnetic moment. Our systematic Fe deposition and subsequent measurements show that the arclike QPI pattern at the Fermi energy is robust with up to 3% Fe coverage where the atomic nature of Fe adatoms still holds. Our results provide evidence that the topological surface state at the Fermi energy in PbTaSe 2 is robust against dilute magnetic impurities.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Effects of Surface Treatments on the Outgassing of 3D-Printed 316L Stainless Steel.

Fermi National Accelerator Laboratory (Fermilab) is a world leader in designing and operating particle accelerators for nuclear and particle physics research. These accelerators rely on electric fields to propel particle beams, which are then directed and focused using magnetic fields. To ensure these beams travel without interference, they must move through an ultra-high vacuum environment, typically around 10⁻⁹ torr. Maintaining such a vacuum requires materials with exceptionally low outgassing rates. 316L stainless steel is a common material choice for vacuum systems due to its low outgassing rates, excellent corrosion resistance, non-magnetic properties, and high mechanical strength. When manufactured using traditional methods like machining, extrusion, and casting, the vacuum properties of 316L stainless steel are well understood. However, the behavior of 316L stainless steel produced through additive manufacturing, such as Direct Metal Laser Sintering (DMLS), is not as well documented. This study aims to determine the outgassing rate of 316L stainless steel fabricated using DMLS. The investigation focuses on measuring the outgassing rates of 1.5 2 vacuum reducers and evaluating the effects of surface preparation techniques, such as mechanical polishing and electropolishing, on the outgassing performance. Understanding the outgassing performance of 3D-printed 316L stainless steel could enable Fermilab engineers to adopt this fabrication method for producing complex parts designed for ultra-high vacuum environments. These advancements have the potential to benefit projects, such as the Long-Baseline Neutrino Facility (LBNF) and the Proton Improvement Plan-II (PIP-II), by improving design flexibility and fostering innovation in accelerator development.

Cloud, Jaiden [Central State University]↗
DOE OSTI2015

Adsorption of aromatics on the (111) surface of PtM and PtM 3 (M = Fe, Ni) alloys

The adsorption of benzene and phenol was studied on PtM and PtM3 (111) surfaces, with M being either Ni or Fe. Under vacuum, the most favorable near surface structures showed an enrichment in Pt over the M species. An analysis of the electronic structure of the metal species in the clean surfaces with different near surface structures was done with the d-band model and showed that the Pt's d-states are significantly shifted away from the Fermi level due to the Pt-M interactions while the M species' d-states were less affected, with Ni's d-band shifting closer to the Fermi level and Fe's d-band shifting away from the Fermi level. The adsorption of aromatics, benzene and phenol, on several near surface structures for the PtM and PtM3 (111) surfaces showed that higher surface M concentrations resulted in a stronger adsorption due to the larger amount of charge transferred between the adsorbate and surface. However, compared to the adsorption of benzene and phenol on monometallic surfaces, the adsorption of these species on the PtM and PtM3 (111) surfaces was significantly weakened. Overall, our results show that the observed behavior of these Pt/Fe and Pt/Ni alloys is similar to that seen for the previously studied Pd/Fe surfaces. Furthermore, balancing the weakly adsorbing Pt surface species with the more strongly interacting Fe or Ni species can lead to the tailored adsorption of aromatics with applications in both hydrodeoxygenation and hydrogenation reactions by increasing the desorption rate of wanted aromatic products.

Hensley, Alyssa J. R.↗
DOE OSTI2016

Undoped and Ni-doped CoO x surface modification of porous BiVO 4 photoelectrodes for water oxidation

Surface modification of photoanodes with oxygen evolution reaction (OER) catalysts is an effective approach to enhance water oxidation kinetics, to reduce external bias, and to improve the energy harvesting efficiency of photoelectrochemical (PEC) water oxidation. Here, the surface of porous BiVO 4 photoanodes was modified by the deposition of undoped and Ni-doped CoO x via nitrogen flow assisted electrostatic spray pyrolysis. This newly developed atmospheric pressure deposition technique allows for surface coverage throughout the porous structure with thickness and composition control. PEC testing of modified BiVO 4 photoanodes shows that after deposition of an undoped CoO x surface layer, the onset potential shifts negatively by ca. 420 mV and the photocurrent density reaches 2.01 mA cm –2 at 1.23 vs V RHE under AM 1.5G illumination. Modification with Ni-doped CoO x produces even more effective OER catalysis and yields a photocurrent density of 2.62 mA cm –2 at 1.23 V RHE under AM 1.5G illumination. Furthermore, the valence band X-ray photoelectron spectroscopy and synchrotron-based X-ray absorption spectroscopy results show the Ni doping reduces the Fermi level of the CoO x layer; the increased surface band bending produced by this effect is partially responsible for the superior PEC performance.

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

Study of surface leakage current of AlGaN/GaN high electron mobility transistors

Temperature-dependent surface current measurements were performed to analyze the mechanism of surface conductance of AlGaN/GaN channel high-electron-mobility transistors by utilizing process-optimized double gate structures. Different temperatures and electric field dependence have been found in surface current measurements. At low electric field, the mechanism of surface conductance is considered to be two-dimensional variable range hopping. At elevated electric field, the Frenkel–Poole trap assisted emission governs the main surface electrons transportation. The extracted energy barrier height of electrons emitting from trapped state near Fermi energy level into a threading dislocations-related continuum state is 0.38 eV. SiN passivation reduces the surface leakage current by two order of magnitude and nearly 4 orders of magnitude at low and high electric fields, respectively. SiN also suppresses the Frenkel–Poole conductance at high temperature by improving the surface states of AlGaN/GaN. A surface treatment process has been introduced to further suppress the surface leakage current at high temperature and high field, which results in a decrease in surface current of almost 3 orders of magnitude at 476 K.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Fermi Level Engineering of Passivation and Electron Transport Materials for p-Type CuBi 2 O 4 Employing a High-Throughput Methodology

Metal oxide semiconductors are promising for solar photochemistry if the issues of excessive charge carrier recombination and material degradation can be resolved, which are both influenced by surface quality and interface chemistry. Coating the semiconductor with an overlayer to passivate surface states is a common remedial strategy but is less desirable than application of a functional coating that can improve carrier extraction and reduce recombination while mitigating corrosion. Here, a data-driven materials science approach utilizing high-throughput methodologies, including inkjet printing and scanning droplet electrochemical cell measurements, is used to create and evaluate multi-element coating libraries to discover new classes of candidate passivation and electron-selective contact materials for p-type CuBi 2 O 4 . The optimized overlayer (Cu 1.5 TiO z ) improves the onset potential by 110 mV, the photocurrent by 2.8×, and the absorbed photon-to-current efficiency by 15.5% compared to non-coated photoelectrodes. It is shown that these enhancements are related to reduced surface recombination through passivation of surface defect states as well as improved carrier extraction efficiency through Fermi level engineering. This work presents a generalizable, high-throughput method to design and optimize passivation materials for a variety of semiconductors, providing a powerful platform for development of high-performance photoelectrodes for incorporation into solar-fuel generation systems.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Decreasing the Hydroxylation Affinity of La 1– x Sr x MnO 3 Perovskites To Promote Oxygen Reduction Electrocatalysis

Understanding the interaction between oxides and water is critical to design many of their functionalities, including the electrocatalysis of molecular oxygen reduction. In this study, we probed the hydroxylation of model (001)-oriented La(1-x)SrxMnO3 (LSMO) perovskite surfaces, where the electronic structure and manganese valence was controlled by five substitution levels of lanthanum with strontium, using ambient pressure X-ray photoelectron spectroscopy in a humid environment. The degree of hydroxyl formation on the oxide surface correlated with the proximity of the valence band center relative to the Fermi level. LSMO perovskites with a valence band center closer to the Fermi level were more reactive toward water, forming more hydroxyl species at a given relative humidity. More hydroxyl species correlate with greater electron-donating character to the surface free energy in wetting, and reduce the activity to catalyze oxygen reduction reaction (ORR) kinetics in basic solution. New strategies to design more active catalysts should include design of electronically conducting oxides with lower valence band centers relative to the Fermi level at ORR-relevant potentials.

ambient pressure X-ray photoelectron spectroscopy↗
DOE OSTI2015

Non-Kondo-like electronic structure in the correlated rare-earth hexaboride Y b B 6

Here, we present angle-resolved photoemission studies on the rare-earth-hexaboride YbB 6 , which has recently been predicted to be a topological Kondo insulator. Our data do not agree with the prediction and instead show that YbB 6 exhibits a novel topological insulator state in the absence of a Kondo mechanism. We find that the Fermi level electronic structure of YbB 6 has three 2D Dirac cone like surface states enclosing the Kramers’s points, while the f orbital that would be relevant for the Kondo mechanism is ~1 eV below the Fermi level. Our first-principles calculation shows that the topological state that we observe in YbB 6 is due to an inversion between Yb d and B p bands. These experimental and theoretical results provide a new approach for realizing novel correlated topological insulator states in rare-earth materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Electrical switching effect of a single-unit-cell CrO{sub 2} layer on rutile TiO{sub 2} surface

Rutile CrO{sub 2} is the most important half-metallic material with nearly 100% spin polarization at the Fermi level, and rutile TiO{sub 2} is a wide-gap semiconductor with many applications. Here, we show through first-principles investigation that a single-unit-cell CrO{sub 2} layer on rutile TiO{sub 2} (001) surface is ferromagnetic and semiconductive with a gap of 0.54 eV, and its electronic state transits abruptly to a typical metallic state when an electrical field is applied. Consequently, this makes an interesting electrical switching effect which may be useful in designing spintronic devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Imaging Reconfigurable Molecular Concentration on a Graphene Field-Effect Transistor

The spatial arrangement of adsorbates deposited onto a clean surface under vacuum typically cannot be reversibly tuned. Here we use scanning tunneling microscopy to demonstrate that molecules deposited onto graphene field-effect transistors (FETs) exhibit reversible, electrically tunable surface concentration. Continuous gate-tunable control over the surface concentration of charged F 4 TCNQ molecules was achieved on a graphene FET at T = 4.5K. This capability enables the precisely controlled impurity doping of graphene devices and also provides a new method for determining molecular energy level alignment based on the gate-dependence of molecular concentration. Gate-tunable molecular concentration is explained by a dynamical molecular rearrangement process that reduces total electronic energy by maintaining Fermi level pinning in the device substrate. Finally, the molecular surface concentration is fully determined by the device back-gate voltage, its geometric capacitance, and the energy difference between the graphene Dirac point and the molecular LUMO level.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2014

P-doping-free III-nitride high electron mobility light-emitting diodes and transistors

We report that a simple metal-AlGaN/GaN Schottky diode is capable of producing GaN band-edge ultraviolet emission at 3.4 eV at a small forward bias larger than ∼2 V at room temperature. Based on the surface states distribution of AlGaN, a mature impact-ionization-induced Fermi-level de-pinning model is proposed to explain the underlying mechanism of the electroluminescence (EL) process. By experimenting with different Schottky metals, Ni/Au and Pt/Au, we demonstrated that this EL phenomenon is a “universal” property of metal-AlGaN/GaN Schottky diodes. Since this light-emitting Schottky diode shares the same active structure and fabrication processes as the AlGaN/GaN high electron mobility transistors, straight-forward and seamless integration of photonic and electronic functional devices has been demonstrated on doping-free III-nitride heterostructures. Using a semitransparent Schottky drain electrode, an AlGaN/GaN high electron mobility light-emitting transistor is demonstrated.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Ghost states and surface structures of the charge density wave kagome metal ScV 6 Sn 6

In this work, we investigate the high-temperature phase of the kagome metal ScV 6 Sn 6 using scanning tunneling microscopy/spectroscopy (STM/S) and density functional theory calculations. STM topographic images of the cleaved sample reveal two distinct surface terminations: flat islands with Sn termination and trenches terminated by kagome layers with Sn as the outermost atomic layer. STS measurements on the Sn-terminated and kagome-terminated surfaces show significant differences, in particular the presence of large density of states near the Fermi level in the former case. Our first-principles calculations reveal that the charge density on the kagome-terminated surface gives rise to “ghost states” which show intensity away from surface atoms, arising due to hybridization of orbitals above the surface. These states can obscure the intrinsic properties of the surface, potentially leading to misattribution of the surface termination. This underscores the need for careful interpretation in STM studies, especially when discerning surface states of localized states. Understanding the surface structure of this versatile quantum material provides essential information for interpreting surface-sensitive experiments, tailoring material properties, engineering interfaces, and controlling stability and reactivity. This knowledge paves the way for further exploration and potential applications of kagome lattice materials in various fields, including quantum computing, topological physics, and advanced electronic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Elucidating the Copper–Hägg Iron Carbide Synergistic Interactions for Selective CO Hydrogenation to Higher Alcohols

CO hydrogenation to higher alcohols (C 2 +OH) provides a promising route to convert coal, natural gas, shale gas, and biomass feedstocks into value-added chemicals and transportation fuels. However, the development of nonprecious metal catalysts with satisfactory activity and well-defined selectivity toward C 2 +OH remains challenging and impedes the commercialization of this process. Here, we show that the synergistic geometric and electronic interactions dictate the activity of Cu-0-chi-Fe 5 C 2 binary catalysts for selective CO hydrogenation to C 2 +OH, outperforming silica-supported precious Rh-based catalysts, by using a combination of experimental evidence from bulk, surface-sensitive, and imaging techniques collected on real and high-performance Cu-Fe binary catalytic systems coupled with density functional theory calculations. The closer is the d-band center to the Fermi level of Cu-0-chi-Fe 5 C 2 (510) surface than those of chi-Fe 5 C 2 (510) and Rh(111) surface, and the electron-rich interface of Cu-0-chi-Fe 5 C 2 (510) due to the delocalized electron transfer from Cu-0 atoms, facilitates CO activation and CO insertion into alkyl species to C-2-oxygenates at the interface of Cu-0-chi-Fe 5 C 2 (510) and thus enhances C 2 H 5 OH selectivity. Starting from the CHCO intermediate, the proposed reaction pathway for CO hydrogenation to C 2 H 5 OH on Cu-0-chi-Fe 5 C 2 (510) is CHCO + (H) -> CH 2 CO + (H) -> CH 3 CO + (H) -> CH 3 CHO + (H) -> CH 3 CH 2 O + (H) -> C 2 H 5 OH. This study may guide the rational design of high-performance binary catalysts made from earth-abundant metals with synergistic interactions for tuning selectivity.

CO hydrogenation↗
DOE OSTI2014

Effects of electron exchange-correlation potential on electrostatic oscillations in single-walled carbon nanotubes

Using macroscopic quantum hydrodynamic formulation, we study the dispersion properties of electrostatic electron plasma oscillations in single-walled carbon nanotubes. The electrons and ions are considered uniformly distributed over the cylindrical surface of a nanotube thus forming a two-component (electron-ion) quantum plasma system. Electron degeneracy via Fermi-Dirac statistics as well as electron exchange and correlation effects is taken into account. It is found that the quantum (Bohm) potential arising due to fermionic nature of electrons and exchange-correlations effects has significant impact on the wave. The frequency of wave is influenced by variation in azimuthal index and radius of the nanotube. The results are analyzed numerically for typical systems for relatively longer wavelength waves and possible consequences are discussed. The results can be important in general understanding of the role of exchange-correlation potential in quantum hydrodynamic treatment of charge-carriers in nanotubes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗