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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 1,189 records · Page 66
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Expansive open Fermi arcs and connectivity changes induced by infrared phonons in ZrTe 5

Expansive open Fermi arcs covering most of the surface Brillouin zone (SBZ) are desirable for detection and control of many topological phenomena, but they have generally been reported for Kramers-Weyl points, or unconventional chiral fermions, pinned at time-reversal invariant momentum in chiral materials. Here using first-principles band structure calculations, we show that for conventional Weyl points in ZrTe 5 with the chirality of +1/–1 near the BZ center at general momentum induced by one of the infrared phonons—the second lowest $B_{1u}$ mode for breaking inversion symmetry—they can also form expansive open Fermi arcs across the SBZ boundary to occupy most of the SBZ when projected on the (001) surface. In this work, we reveal that such expansive open Fermi arcs are evolved from the topological surface states that connect multiple surface Dirac points on the (001) surface of the topological insulator phases without lattice distortion in ZrTe 5 . Furthermore, we find that the connectivity of the induced open Fermi arcs can be changed by the magnitude of the lattice distortion of this infrared phonon mode. Thus, we propose that using coherent optical phonons to modulate lattice parameters can offer ways to induce unique topological features including expansive open Fermi arcs and to dynamically control Fermi arc connectivity in ZrTe 5 .

36 MATERIALS SCIENCE↗
DOE OSTI2024

Effects of strain and defects on the topological properties of HfTe 5

Manipulating topological states is a topic of vigorous research. However, the impact of such topological phase transitions on the quasiparticle dynamics remains elusive. Here, in this work, we present the effects of a transition from a strong to weak topological insulator in HfTe 5 as a function of Te vacancy concentration. We observed a significant transition from distinct sharp surface states and Dirac crossing to a Fermi-liquid-like quasiparticle state in which these surface-localized features are heavily suppressed. Additionally, by inducing the same effect through applied uniaxial stress, we demonstrate that changes in the lattice constants play the foremost role in determining the electronic structure, self-energy, and topological states of HfTe 5 . Our results demonstrate the possibility of using both defect chemistry and strain as control parameters for topological phase transitions and associated many-body physics.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Schottky-Barrier Model Nonlinear in Surface-State Concentration and Calculation of the I–V Characteristics of Diodes Based on SiC and Its Solid Solutions in the Composite Charge-Transport Model

A modified Schottky-barrier model, which is nonlinear in terms of the surface-state concentration and contains a local quasi-Fermi level at the interface induced by excess surface charge, is proposed. Such an approach makes it possible to explain the observed similarity of the I–V characteristics of diodes with the Schottky barrier M/(SiC){sub 1–x}(AlN){sub x} and those of heterojunctions based on SiC and its solid solutions taking into account Φ{sub g} ≈ Φ{sub B}. The results of calculations of the Schottky-barrier heights are consistent with the experimental data obtained from measurements of the photocurrent for metals (M): Al, Ti, Cr, and Ni. The I–V characteristics in the composite–additive model of charge transport agree with the experimental data for the n-M/p-(SiC){sub 1–x}(AlN){sub x} and n-6H-SiC/p-(SiC){sub 0.85}(AlN){sub 0.15} systems.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Ab initio study of Ga-GaN system: Transition from adsorbed metal atoms to a metal–semiconductor junction

Ab initio studies of a GaN(0001)-Ga system with various thicknesses of a metallic Ga layer were undertaken. The studied systems extend from a GaN(0001) surface with a fractional coverage of gallium atoms to a Ga-GaN metal–semiconductor (m–s) contact. Electronic properties of the system are simulated using density functional theory calculations for different doping of the bulk semiconductor. It is shown that during transition from a bare GaN(0001) surface to a m–s heterostructure, the Fermi level stays pinned at a Ga-broken bond highly dispersive surface state to Ga–Ga states at the m–s interface. Adsorption of gallium leads to an energy gain of about 4 eV for a clean GaN(0001) surface and the energy decreases to 3.2 eV for a thickly Ga-covered surface. The transition to the m–s interface is observed. For a thick Ga overlayer such interface corresponds to a Schottky contact with a barrier equal to 0.9 and 0.6 eV for n- and p-type, respectively. Bond polarization-related dipole layer occurring due to an electron transfer to the metal leads to a potential energy jump of 1.5 eV, independent on the semiconductor doping. Additionally high electron density in the Ga–Ga bond region leads to an energy barrier about 1.2 eV high and 4 Å wide. This feature may adversely affect the conductivity of the n-type m–s system.

42 ENGINEERING↗
DOE OSTI2026

Edge‐Driven Fringe‐Field Effects, Reduced Screening, and Bandgap Widening in Graphene Nanoribbons Enable Single‑Molecule Sensitivity

Graphene nanoribbons (GNRs) offer promising platforms for single‐molecule sensing due to their quasi‐1D channels and discrete electronic states, providing superior sensitivity toward molecular perturbations. While prior studies emphasize smoother edges as essential for optimal performance, the potential benefits of controlled edge roughness remain largely unexplored. Additionally, most investigations focus on GNR arrays, leaving critical edge‐ and width‐dependent factors, including fringe fields, bandgap widening, interactions between adsorbing molecules and GNR atoms, density of states (DOS) suppression, and electrostatic screening lengths, and their collective impact on sensitivity, poorly understood. Here, in this work, we fabricated field‐effect transistors using individual GNRs (widths: 200–20 nm) and characterized their response to molecular adsorption with perfluorooctanoic acid as the model analyte. Narrower ribbons displayed significantly enhanced sensitivity, yielding a coverage‐normalized response of 116 ± 10 mV per molecule in 20 nm‐wide GNRs (from calibrated ensemble Dirac‐point shifts). Experimental and theoretical analyses reveal that this heightened sensitivity arises from stronger fringe fields, width‐dependent quantum confinement effects, reduced DOS, and increased edge roughness that facilitates molecular anchoring, enhanced orbital overlap, and improved charge transfer efficiency. Our findings challenge the conventional assumption that smoother edges inherently enhance sensor performance, demonstrating that controlled edge disorder substantially boosts molecular sensitivity in GNR sensors.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Selfsimilar and fractal analysis of n-type delta-doped quasiregular GaAs quantum wells

We study the electronic structure of n-type delta-doped quantum wells in GaAs in which the multiple well system is built according to the Fibonacci sequence. The building blocks A and B correspond to delta-doped wells with impurities densities n{sub 2DA} and n{sub 2DB}, and the same well width. The Thomas-Fermi approximation, the semi-empirical sp{sub 3}s* tight-binding model including spin, the Surface Green Function Matching method and the Transfer Matrix approach were implemented to obtain the confining potential, the electronic structure and the selfsimilarity of the spectrum. The fragmentation of the electronic spectra is observed whenever the building blocks A and B interact and it increases as the difference of impurities density between A and B increases as well. The wave function of the first sate of the fragmented bands presents critical characteristics, this is, it is not a localized state nor a extended one as well as it has selfsimilar features. So, the quasiregular characteristics are preserved irrespective of the complexity of the system and can affect the performance of devices based on these structures.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2022

Probing electronic dead layers in homoepitaxial n-SrTiO 3 (001) films

We combine state-of-the-art oxide epitaxial growth by hybrid molecular beam epitaxy with transport, x-ray photoemission, and surface diffraction, along with classical and first-principles quantum mechanical modeling to investigate the nuances of insulating layer formation in otherwise high-mobility homoepitaxial n-SrTiO 3 (001) films. Our analysis points to charge immobilization at the buried n-SrTiO 3 /undoped SrTiO 3 (001) interface as well as within the surface contamination layer resulting from air exposure as the drivers of electronic dead-layer formation. As Fermi level equilibration occurs at the surface and the buried interface, charge trapping reduces the sheet carrier density (n 2D ) and renders the n-STO film insulating if n 2D falls below the critical value for the metal-to-insulator transition.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Atomic-Scale Visualization of Quasiparticle Interference on a Type-II Weyl Semimetal Surface

Here we combine quasiparticle interference simulation (theory) and atomic resolution scanning tunneling spectromicroscopy (experiment) to visualize the interference patterns on a type-II Weyl semimetal Mo x W 1-x Te 2 for the first time. Our simulation based on first-principles band topology theoretically reveals the surface electron scattering behavior. We identify the topological Fermi arc states and reveal the scattering properties of the surface states in Mo 0.66 W 0.34 Te 2 . In addition, our result reveals an experimental signature of the topology via the interconnectivity of bulk and surface states, which is essential for understanding the unusual nature of this material.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Topological surface states in strained Dirac semimetal thin films

We computationally study the Fermi arc states in a Dirac semimetal, both in a semi-infinite slab and in the thin-film limit. We use Cd 3 As 2 as a model system, and include perturbations that break the C-4 symmetry and inversion symmetry while mirror symmetries remain. The surface states are protected by the mirror symmetries present in the bulk states and thus survive these perturbations. Additionally, the Fermi arc states persist down to very thin films, thinner than presently measured experimentally, but are affected by breaking the symmetry of the Hamiltonian. Recent experimental observations of transport in Cd 3 As 2 films strongly suggest transport by surface states. Our findings are consistent with those observations in that we show that Fermi arc states can survive to rather thin films, and our results also suggest that symmetry-breaking terms that preserve the Fermi arc states nevertheless can have a profound effect in the thin film limit.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Reduction of electron accumulation at InN(0001) surfaces via saturation of surface states by potassium and oxygen as donor- or acceptor-type adsorbates

The influence of selected donor- and acceptor-type adsorbates on the electronic properties of InN(0001) surfaces is investigated implementing in-situ photoelectron spectroscopy. The changes in work function, surface band alignment, and chemical bond configurations are characterized during deposition of potassium and exposure to oxygen. Although an expected opponent charge transfer characteristic is observed with potassium donating its free electron to InN, while dissociated oxygen species extract partial charge from the substrate, a reduction of the surface electron accumulation occurs in both cases. This observation can be explained by adsorbate-induced saturation of free dangling bonds at the InN resulting in the disappearance of surface states, which initially pin the Fermi level and induce downward band bending.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Effect of surface potential and charge transfer mechanism in reduced graphene oxide and magnetic nanocomposites

Highlights: • Cobalt oxide/reduced graphene oxide nanocomposites were prepared by hydrothermal method. • The of cobalt oxide nanoparticles on graphene oxide sheets leads modification of surface potential of graphene oxide sheets. • Modification of surface potential causes shifting of Fermi energy level of graphene oxide sheets due to charge transfer process. • The occurrence function of graphene oxide sheets modified from 4.5 eV to 5.8 eV by decoration of cobalt oxide nanoparticles on it. • The work of charge transfer between cobalt oxide nanoparticles and graphene oxide sheets also envisaged from Raman spectra. - Abstract: In this paper, the charge transfer mechanism in hydrothermally synthesized cobalt oxide/reduced graphene oxide (Co{sub 3}O{sub 4}/RGO) nanocomposites has been established. Scanning and transmission electron microscopy results expose the decoration of Co{sub 3}O{sub 4} nanoparticles on GO sheets. Magnetic response of nanocomposites was confirmed from superconducting quantum interference device magnetometer measurement. Raman spectroscopy investigated optical properties of these nanocomposites. The Raman spectra of Co{sub 3}O{sub 4}/RGO nanocomposites shows the enhancement of D and G bands which are associated with GO due to the Surface-enhanced Raman spectroscopy effect and blue shift. Increase in the full-width half-maximum value as well as upshift in D and G peaks are strong signals of association of charge transfer process between GO sheets and decorated Co{sub 3}O{sub 4} nanoparticles. The effect of charge transfer process is measured in the expression of shifting of Fermi energy level of Co{sub 3}O{sub 4}/RGO nanocomposites. Charge transfer is correlated with observed Raman shift and scanning Kelvin probe microscopy. XRD spectra of Co{sub 3}O{sub 4}/RGO confirm the polycrystalline nature of Co{sub 3}O{sub 4} nanoparticles.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Fermi arc electronic structure and Chern numbers in the type-II Weyl semimetal candidate Mo x W 1 - x Te 2

It has recently been proposed that electronic band structures in crystals can give rise to a previously overlooked type of Weyl fermion, which violates Lorentz invariance and, consequently, is forbidden in particle physics. It was further predicted that Mo x W 1 - x Te 2 may realize such a type-II Weyl fermion. Here, we first show theoretically that it is crucial to access the band structure above the Fermi level ε F to show a Weyl semimetal in Mo x W 1 - x Te 2 . Then, we study Mo x W 1 - x Te 2 by pump-probe ARPES and we directly access the band structure > 0.2 eV above ε F in experiment. By comparing our results with ab initio calculations, we conclude that we directly observe the surface state containing the topological Fermi arc. We propose that a future study of Mo x W 1 - x Te 2 by pump-probe ARPES may directly pinpoint the Fermi arc. Our work sets the stage for the experimental discovery of the first type-II Weyl semimetal in Mo x W 1 - x Te 2 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Amorphous transparent conducting oxides in context: Work function survey, trends, and facile modification

The work functions of various amorphous and crystalline transparent conducting oxides (TCO5) were measured using Kelvin probe. The films, made by pulsed laser deposition, exhibited varying work functions dependent on the composition and deposition parameters. Tin oxide showed the largest work functions of the oxides measured, while zinc oxide showed the lowest. Binary and ternary combinations of the basis TCOs showed intermediate work functions dependent on the endpoint components. Amorphous TCO5, important in OPV and other technological applications, exhibited similar work functions to their crystalline counterparts. UV/ozone treatment of TCOs temporarily increased the work function, consistent with proposed defect mechanisms associated with near-surface changes in carrier content and Fermi level. Finally, a method for facile adjustment of the work function of commercial TCOs by atomic layer deposition (ALD) capping layers was presented, illustrated by the growth of zinc oxide layers on commercial crystalline ITO films.

Yeh, T. C.↗
DOE OSTI2014

Fermi level pinning and the charge transfer contribution to the energy of adsorption at semiconducting surfaces

It is shown that charge transfer, the process analogous to formation of semiconductor p-n junction, contributes significantly to adsorption energy at semiconductor surfaces. For the processes without the charge transfer, such as molecular adsorption of closed shell systems, the adsorption energy is determined by the bonding only. In the case involving charge transfer, such as open shell systems like metal atoms or the dissociating molecules, the energy attains different value for the Fermi level differently pinned. The Density Functional Theory (DFT) simulation of species adsorption at different surfaces, such as SiC(0001) or GaN(0001) confirms these predictions: the molecular adsorption is independent on the coverage, while the dissociative process adsorption energy varies by several electronvolts.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Surface reconstructions and modified surface states in L a 1 – x C a x Mn O 3

Here, the unique functionalities present at surfaces and interfaces of complex oxides have attracted intense research in the past decade. Yet, the fundamental mechanisms underpinning functionality are often elusive, especially in doped manganites, limiting their implementation in functional electronic devices such as memristors and spin valves. Here, we present a local probe-based study on mixed-terminated La 5/8 Ca 3/8 MnO 3 (LCMO) films, and reveal surface metallicity in a thin film grown by pulsed-laser deposition. Using first-principles density-functional theory calculations with Hubbard correction that are more accurate to capture effects of correlation in these systems, we show that for Ca-segregated (001) LCMO surfaces the (La,Ca)O-site terminated surfaces are half metallic due to delocalized Mn- d states populating the Fermi level, whereas the MnO 2 -site terminated surfaces exhibit a half-metallic or insulating character depending on the type of surface reconstruction. Computations not only explain the current measurements, but also explain other recent surface measurements on LCMO thin films, leading to a coherent picture of how the crucial link between surface segregation and Jahn-Teller couplings in the manganese oxides tune the surface electronic/magnetic structure, thereby pointing to the fine control of transport and magnetism at the conductive oxide surface independent of the bulk.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Initial oxidation of TiAl: An ab-initio investigation

We present ab-initio investigation of oxygen adsorption up to two monolayer coverage on the stoichiometric TiAl(100) surface to illustrate the initial oxidation stage. The formation of band gap near the Fermi level demonstrates the transformation from metal to oxide surface with increasing oxygen coverage. The oxidation of Ti rather than Al is observed from our electronic structure calculations. The energy barriers of oxygen diffusion between different sites on surface as well as in subsurface and bulk region are derived. It is shown that the diffusion of oxygen is much easier on the surface than that into the subsurface region.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Electrical and photoelectric properties of Si-based metal–insulator–semiconductor structures with Au nanoparticles at the insulator–semiconductor interface

It is shown that the formation of Au nanoparticles at the insulator–silicon interface in structures with a high density of surface states results in a shift of the Fermi-level pinning energy at this interface towards the valence-band ceiling in silicon and in increasing the surface-state density at energies close to the Fermi level. In this case, a band with a peak at 0.85 eV arises on the photosensivity curves of the capacitor photovoltage, which is explained by the photoemission of electrons from the formed Au-nanoparticle electron states near the valence-band ceiling in silicon.

36 MATERIALS SCIENCE↗