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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 1,207 records · Page 67
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

Barrier height formation in organic blends/metal interfaces: Case of tetrathiafulvalene-tetracyanoquinodimethane/Au(111)

The interface between the tetrathiafulvalene/tetracyanoquinodimethane (TTF-TCNQ) organic blend and the Au(111) metal surface is analyzed by Density Functional Theory calculations, including the effect of the charging energies on the molecule transport gaps. Given the strong donor and acceptor characters of the TTF and TCNQ molecules, respectively, there is a strong intermolecular interaction, with a relatively high charge transfer between the two organic materials, and between the organic layer and the metal surface. We find that the TCNQ LUMO peak is very close to the Fermi level; due to the interaction with the metal surface, the organic molecular levels are broadened, creating an important induced density of interface states (IDIS). We show that the interface energy level alignment is controlled by the charge transfer between TTF, TCNQ, and Au, and by the molecular dipoles created in the molecules because of their deformations when adsorbed on Au(111). A generalization of the Unified-IDIS model, to explain how the interface energy levels alignment is achieved for the case of this blended donor/acceptor organic layer, is presented by introducing matrix equations associated with the Charge Neutrality Levels of both organic materials and with their intermixed screening properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Nonlinear nanoelectrodynamics of a Weyl metal

Chiral Weyl fermions with linear energy-momentum dispersion in the bulk accompanied by Fermi-arc states on the surfaces prompt a host of enticing optical effects. While new Weyl semimetal materials keep emerging, the available optical probes are limited. In particular, isolating bulk and surface electrodynamics in Weyl conductors remains a challenge. We devised an approach to the problem based on near-field photocurrent imaging at the nanoscale and applied this technique to a prototypical Weyl semimetal TaIrTe 4 . As a first step, we visualized nano-photocurrent patterns in real space and demonstrated their connection to bulk nonlinear conductivity tensors through extensive modeling augmented with density functional theory calculations. Notably, our nanoscale probe gives access to not only the in-plane but also the out-of-plane electric fields so that it is feasible to interrogate all allowed nonlinear tensors including those that remained dormant in conventional far-field optics. Surface- and bulk-related nonlinear contributions are distinguished through their “symmetry fingerprints” in the photocurrent maps. Robust photocurrents also appear at mirror-symmetry breaking edges of TaIrTe 4 single crystals that we assign to nonlinear conductivity tensors forbidden in the bulk. Here, nano-photocurrent spectroscopy at the boundary reveals a strong resonance structure absent in the interior of the sample, providing evidence for elusive surface states.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Analysis of Deep and Shallow Traps in Semi-Insulating CdZnTe

Trap levels which are deep or shallow play an important role in the electrical and the optical properties of a semiconductor; thus, a trap level analysis is very important in most semiconductor devices. Deep-level defects in CdZnTe are essential in Fermi level pinning at the middle of the bandgap and are responsible for incomplete charge collection and polarization effects. However, a deep level analysis in semi-insulating CdZnTe (CZT) is very difficult. Theoretical capacitance calculation for a metal/insulator/CZT (MIS) device with deep-level defects exhibits inflection points when the donor/acceptor level crosses the Fermi level in the surface-charge layer (SCL). Three CZT samples with different resistivities, 2 × 10 4 (n-type), 2 × 10 6 (p-type), and 2 × 10 10 (p-type) Ω·cm, were used in fabricating the MIS devices. These devices showed several peaks in their capacitance measurements due to upward/downward band bending that depend on the surface potential. In conclusion, theoretical and experimental capacitance measurements were in agreement, except in the fully compensated case.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Bulk‐Boundary Correspondence of Semimetal Ru 3 Sn 7 and Topological Surface States on Chemically Realistic Terminations

Ru 3 Sn 7 is experimentally demonstrated as an efficient catalyst, with potential utilization of topological surface states for hydrogen evolution reaction. Despite its promising catalytic performance, the topological nature of Ru 3 Sn 7 remains uncertain. Particularly, the bulk-boundary correspondence has not yet been established, hence hindering a rigorous justification of its topologically-protected surface states. In this work, the bulk topology of Ru 3 Sn 7 is detailed using first-principles calculations and the topological quantum chemistry formalism. Ru3Sn7 turns out to be an enforced semimetal possessing symmetry-protected crossings within a set of bands near the Fermi level, which are enforced and prescribed by the violations of symmetry-prescribed compatibility relations. Moreover, the surface states and the associated origin from the same set of entangled bands are identified, thereby establishing the bulk-boundary correspondence. To evaluate the effects of chemical modifications, the response of topological surface states to various surface terminations, stoichiometry, and oxidation is examined. The surface structures are globally optimized, and the phase diagrams for various experimental conditions are built. It is shown that, due to changes in the local chemical environment, the original surface states are significantly altered. Modified surface bands can be observed near the Fermi level on surface terminations that preserve the C 4v symmetry.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Surface passivation of tellurium-doped GaAs nanowires by GaP: Effect on electrical conduction

We report on the surface passivation of Au-assisted Te-doped GaAs nanowires (NWs) grown by metalorganic vapor phase epitaxy. The electrical properties of individual free standing NWs were assessed using a tungsten nano-probe inside a scanning electron microscope. The diameter independent apparent resistivity of both strained and relaxed passivated NWs suggests the unpinning of the Fermi level and reduction of sidewalls surface states density. Similar current-voltage properties were observed for partially axially relaxed GaAs/GaP NWs. This indicates a negligible contribution of misfit dislocations in the charge transport properties of the NWs. Low temperature micro-photoluminescence (μ-PL) measurements were also carried out for both uncapped and passivated GaAs NWs. The improvement of the integrated (μ-PL) intensity for GaAs/GaP NWs further confirms the effect of passivation.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2016

Observation of Fermi arcs in the type-II Weyl semimetal candidate WTe 2

We use ultrahigh resolution, tunable, vacuum ultraviolet laser angle-resolved photoemission spectroscopy (ARPES) to study the electronic properties of WTe 2 , a material that was predicted to be a type-II Weyl semimetal. The Weyl fermion states in WTe 2 were proposed to emerge at the crossing points of electron and hole pockets, and Fermi arcs connecting electron and hole pockets would be visible in the spectral function on (001) surface. Here we report the observation of such Fermi arcs in WTe 2 confirming the theoretical predictions. This provides strong evidence for type-II Weyl semimetallic states in WTe 2 . Here, we also find that trivial and topological domains coexist on the same surface of the sample due to the presence of inhomogeneous strain detected by scanning electron microscopy data. This is in agreement with the theoretical prediction that strain can drive this system from topological Weyl to trivial semimetal. WTe 2 therefore provides a tunable playground for studying exotic topological quantum effects.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

The Vacancy-Induced Electronic Structure of the SrTiO 3-δ Surface

The emergence of a 2D electron gas (2DEG) on the (001) surface of oxygen-deficient strontium titanate (SrTiO 3-δ ) is investigated. Using in situ soft X-ray spectroscopy and effective mass modeling, a series of quantitative band diagrams are developed to describe the evolution of near-surface and bulk carrier concentrations, downward band bending, and Fermi level along a lateral gradient of oxygen vacancies formed on SrTiO 3-δ by direct-current resistive heating under ultrahigh vacuum conditions. Electrons are accumulated over a 3 nm region near the surface, confined within a potential well with saturated 300 meV downward band bending. The relation between Fermi levels and carrier concentrations near the surface suggests the density of states near the surface is much lower than the bulk density of states, which is consistent with the quantum-confined subbands of a 2DEG. The quantitative relationship between the surface and bulk electronic structures developed in this work provides a guide for precise engineering of the oxygen-vacancy-induced 2DEG in SrTiO 3 .

36 MATERIALS SCIENCE↗
DOE OSTI2017

Instability of the topological surface state in Bi 2 Se 3 upon deposition of gold

Momentum-resolved photoemission spectroscopy indicates the instability of the Dirac surface state upon deposition of gold on the (0001) surface of the topological insulator Bi 2 Se 3 . Based on the structure model derived from extended x-ray absorption fine structure experiments showing that gold atoms substitute bismuth atoms, first-principles calculations provide evidence that a gap appears due to hybridization of the surface state with gold d states near the Fermi level. Here, our findings provide insights into the mechanisms affecting the stability of the surface state.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Published Tunneling Results of Binnig et al Interpreted as Related to Surface Superconductivity in SrTiO{sub 3}

In 1980, Binnig et al. reported tunneling measurements on Nb-doped SrTiO{sub 3}, and interpreted their results as indicating two-band superconductivity in the bulk of SrTiO{sub 3}. However, (1) effective masses determined from tunneling results in the normal state by Sroubek in 1969 and 1970 are much smaller than those determined by most other methods. The much smaller masses were attributed to properties of a surface layer by the present author in 1971. (2) The only other reports of two-band superconductivity in bulk SrTiO{sub 3} can be used to infer much smaller values for the band separations than found by Binnig et al. In this paper, we give an alternative explanation of the results of Binnig et al. in terms of superconductivity in a surface layer. We obtain fair fits to the band gaps versus Fermi energy for the two bands in the three samples where two surface subbands are occupied and to the temperature dependence of the gaps in one crystal, using a model with three adjustable interaction parameters, an adjustable energy for the phonons which dominate the pairing, and an adjustable ratio of the mean-field T{sub c} to the actual T{sub c}. We show results for a combined fit to the low-temperature band gaps and to the T-dependence in one crystal. The phonon energy which gives the best fit is 21 meV. This is probably an appropriate average over the three longitudinal polar modes and acoustic modes in the material. A large value of about two is found for the ratio T{sub cmf}/T{sub c}, and we conjecture that this arises because a band with a small Fermi energy, not seen in the tunneling results, plays a part in increasing T{sub cmf}/T{sub c}.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Development of the Physicochemical Properties of the GaSb(100) Surface in Ammonium Sulfide Solutions

Various conditions of passivation of the GaSb(100) surface by ammonium sulfide ((NH{sub 4}){sub 2}S) solutions depending on the solution concentration, solvent, and treatment time are investigated by X-ray photoelectron spectroscopy and atomic-force microscopy. It is shown that treatment of the GaSb(100) surface by any (NH{sub 4}){sub 2}S solution leads to removal of the native oxide layer from the semiconductor surface and the formation of a passivating layer consisting of various gallium and antimony sulfides and oxides. The surface with the lowest roughness (RMS = 0.85 nm) is formed after semiconductor treatment with 4% aqueous ammonium sulfide solution for 30 min. Herewith, the atomic concentration ratio Ga/Sb at the surface is ~2. It is also found that aqueous ammonium sulfide solutions do not react with elemental antimony incorporated into the native-oxide layer. The latter causes a leakage current and Fermi-level pinning at the GaSb(100) surface. However, a 4% (NH{sub 4}){sub 2}S solution in isopropanol removes elemental antimony almost completely; herewith, the semiconductor surface remains stoichiometric if a treatment duration is up to 13 min.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Realizing gapped surface states in the magnetic topological insulator Mn Bi 2 - x Sb x Te 4

The interplay between magnetism and nontrivial topology in magnetic topological insulators (MTIs) is expected to give rise to exotic topological quantum phenomena like the quantum anomalous Hall effect and the topological axion states. A key to assessing these novel properties is to realize gapped topological surface sates. MnBi 2 Te 4 possesses nontrivial band topology with an intrinsic antiferromagnetic state. However, the highly electron-doped nature of the MnBi 2 Te 4 crystals obstructs the exhibition of the surface band gap. Here, we tailor the material through Sb substitution to reveal the gapped surface states in MnBi 2-x Sb x Te 4 . By shifting the Fermi level into the bulk band gap, we access the surface states and show a band gap of 50 meV at the Dirac point from quasiparticle interference measured by scanning tunneling microscopy (STM). Surface-dominant conduction is confirmed through transport spectroscopy measured by multiprobe STM below the Néel temperature. The surface band gap is robust against the out-of-plane magnetic field despite the promotion of field-induced ferromagnetism. Finally, the realization of bulk-insulating MTIs with the large exchange gap offers a promising platform for exploring emergent topological phenomena.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Sub-saturation matter in compact stars: Nuclear modelling in the framework of the extended Thomas-Fermi theory

A recently introduced analytical model for the nuclear density profile [1] is implemented in the Extended Thomas-Fermi (ETF) energy density functional. This allows to (i) shed a new light on the issue of the sign of surface symmetry energy in nuclear mass formulas, as well as to (ii) show the importance of the in-medium corrections to the nuclear cluster energies in thermodynamic conditions relevant for the description of core-collapse supernovae and (proto)-neutron star crust.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1986

Relativistic effects in local inertial frames

The concept of a generalized Fermi frame is introduced with the aim of describing the relativistic effects due to a third, distant body (such as the sun) upon the motion of an earth satellite. This extends Fermi's construction of a local inertial frame to the case in which there are local gravitating masses. This is done in the slow-motion, weak-field approximation by splitting the metric into an external part and a local part; Fermi's construction of local inertial coordinates defined with respect to the external metric is then used to transform the complete metric. The results show that the main relativistic effects on an earth satellite are due to the nonlinear correction in the earth's own Schwarzschild field. There are much smaller relativistic corrections in the tidal field of the sun, and an earth-sun interaction term. The spatial axes of the local frame also undergo geodetic precession. Particular care must be taken with respect to the definition of the time coordinate in the generalized Fermi frame in order that the unit of time be consistent with readings of reasonable physical clocks on earth's surface. Also discussed more rigorously is the generalized Fermi frame for a system of two bodies revolving in circular orbits around a common barycenter.

Ashby, Neil↗
DOE OSTI2022

Large magnetoelectric resistance in the topological Dirac semimetal α-Sn

The spin-momentum locking of surface states in topological materials can produce a resistance that scales linearly with magnetic and electric fields. Such a bilinear magnetoelectric resistance (BMER) effect offers a new approach for information reading and field sensing applications, but the effects demonstrated so far are too weak or for low temperatures. This article reports the first observation of BMER effects in topological Dirac semimetals; the BMER responses were measured at room temperature and were substantially stronger than those reported previously. The experiments used topological Dirac semimetal α-Sn thin films grown on silicon substrates. The films showed BMER responses that are 10 6 times larger than previously measured at room temperature and are also larger than those previously obtained at low temperatures. These results represent a major advance toward realistic BMER applications. Significantly, the data also yield the first characterization of three-dimensional Fermi-level spin texture of topological surface states in α-Sn.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Effects of annealed temperature on the properties of TiO{sub 2} thin films

In this work, the structural, morphological and electrical properties of TiO{sub 2} thin films are studied. The phase transformation of TiO{sub 2} from anatase to rutile is occurred at a certain temperature. This transformation increases defects concentration onthe surface of the film which acts as trapping sites for carriers, thereby affecting the Fermi level of TiO{sub 2} film.Quantitative estimation of Fermi level shifting is measured in terms of work function measurement using scanning Kelvin probe measurement. Work function of TiO{sub 2} was found to decrease with increasing annealed temperature indicating shifting of Fermi level towards conduction band. Position of Fermi level plays an important role in phase transformation and electronic properties of TiO{sub 2}.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Observation of the spin-polarized surface state in a noncentrosymmetric superconductor BiPd

Recently, noncentrosymmetric superconductor BiPd has attracted considerable research interest due to the possibility of hosting topological superconductivity. Here in this paper we report a systematic high-resolution angle-resolved photoemission spectroscopy (ARPES) and spin-resolved ARPES study of the normal state electronic and spin properties of BiPd. Our experimental results show the presence of a surface state at higher-binding energy with the location of Dirac point at around 700 meV below the Fermi level. The detailed photon energy, temperature-dependent and spin-resolved ARPES measurements complemented by our first-principles calculations demonstrate the existence of the spin-polarized surface states at high-binding energy. The absence of such spin-polarized surface states near the Fermi level negates the possibility of a topological superconducting behaviour on the surface. Our direct experimental observation of spin-polarized surface states in BiPd provides critical information that will guide the future search for topological superconductivity in noncentrosymmetric materials.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Engineering Weyl Superfluid in Ultracold Fermionic Gases by One-Dimensional Optical Superlattices

In this paper, we theoretically demonstrate by using one-dimensional superlattices to couple two-dimensional time-reversal-breaking gapped topological superfluid models, an anomalous Weyl superfluid (WS) can be obtained. This new phase features its unique Fermi arc states (FAS) on the surfaces. In the conventional WS, FAS exist only for a part of the line connecting the projections of Weyl points and extending to the border and/or center of surface Brillouin zone. But for the anomalous WS, FAS exist for the whole line. As a proof of principle, we self-consistently at the mean-field level claim the achievement of the anomalous WS in the model with a dichromatic superlattice. In addition, inversion symmetry and band inversion in this model are analyzed to provide the unique features of identifying the anomalous WS experimentally by the momentum-resolved radio-frequency spectroscopy.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

High-specific-power flexible transition metal dichalcogenide solar cells

Abstract Semiconducting transition metal dichalcogenides (TMDs) are promising for flexible high-specific-power photovoltaics due to their ultrahigh optical absorption coefficients, desirable band gaps and self-passivated surfaces. However, challenges such as Fermi-level pinning at the metal contact–TMD interface and the inapplicability of traditional doping schemes have prevented most TMD solar cells from exceeding 2% power conversion efficiency (PCE). In addition, fabrication on flexible substrates tends to contaminate or damage TMD interfaces, further reducing performance. Here, we address these fundamental issues by employing: (1) transparent graphene contacts to mitigate Fermi-level pinning, (2) MoO x capping for doping, passivation and anti-reflection, and (3) a clean, non-damaging direct transfer method to realize devices on lightweight flexible polyimide substrates. These lead to record PCE of 5.1% and record specific power of 4.4 W g −1 for flexible TMD (WSe 2 ) solar cells, the latter on par with prevailing thin-film solar technologies cadmium telluride, copper indium gallium selenide, amorphous silicon and III-Vs. We further project that TMD solar cells could achieve specific power up to 46 W g −1 , creating unprecedented opportunities in a broad range of industries from aerospace to wearable and implantable electronics.

42 ENGINEERING↗