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At least 1,639 records · Page 91
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

The influence of hydrogen on the chemical, mechanical, optical/electronic, and electrical transport properties of amorphous hydrogenated boron carbide

Because of its high electrical resistivity, low dielectric constant (κ), high thermal neutron capture cross section, and robust chemical, thermal, and mechanical properties, amorphous hydrogenated boron carbide (a-B{sub x}C:H{sub y}) has garnered interest as a material for low-κ dielectric and solid-state neutron detection applications. Herein, we investigate the relationships between chemical structure (atomic concentration B, C, H, and O), physical/mechanical properties (density, porosity, hardness, and Young's modulus), electronic structure [band gap, Urbach energy (E{sub U}), and Tauc parameter (B{sup 1/2})], optical/dielectric properties (frequency-dependent dielectric constant), and electrical transport properties (resistivity and leakage current) through the analysis of a large series of a-B{sub x}C:H{sub y} thin films grown by plasma-enhanced chemical vapor deposition from ortho-carborane. The resulting films exhibit a wide range of properties including H concentration from 10% to 45%, density from 0.9 to 2.3 g/cm{sup 3}, Young's modulus from 10 to 340 GPa, band gap from 1.7 to 3.8 eV, Urbach energy from 0.1 to 0.7 eV, dielectric constant from 3.1 to 7.6, and electrical resistivity from 10{sup 10} to 10{sup 15} Ω cm. Hydrogen concentration is found to correlate directly with thin-film density, and both are used to map and explain the other material properties. Hardness and Young's modulus exhibit a direct power law relationship with density above ∼1.3 g/cm{sup 3} (or below ∼35% H), below which they plateau, providing evidence for a rigidity percolation threshold. An increase in band gap and decrease in dielectric constant with increasing H concentration are explained by a decrease in network connectivity as well as mass/electron density. An increase in disorder, as measured by the parameters E{sub U} and B{sup 1/2}, with increasing H concentration is explained by the release of strain in the network and associated decrease in structural disorder. All of these correlations in a-B{sub x}C:H{sub y} are found to be very similar to those observed in amorphous hydrogenated silicon (a-Si:H), which suggests parallels between the influence of hydrogenation on their material properties and possible avenues for optimization. Finally, an increase in electrical resistivity with increasing H at <35 at. % H concentration is explained, not by disorder as in a-Si:H, but rather by a lower rate of hopping associated with a lower density of sites, assuming a variable range hopping mechanism interpreted in the framework of percolation theory.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Electronic Structure of InAs and InSb Surfaces: Density Functional Theory and Angle-Resolved Photoemission Spectroscopy

The electronic structure of surfaces plays a key role in the properties of quantum devices. However, surfaces are also the most challenging to simulate and engineer. Here, in this work, the electronic structure of InAs(001), InAs(111), and InSb(110) surfaces is studied using a combination of density functional theory (DFT) and angle-resolved photoemission spectroscopy (ARPES). Large-scale first principles simulations are enabled by using DFT calculations with a machine-learned Hubbard U correction [npj Comput. Mater. 6, 180 (2020)]. To facilitate direct comparison with ARPES results, a “bulk unfolding” scheme is implemented by projecting the calculated band structure of a supercell surface slab model onto the bulk primitive cell. For all three surfaces, a good agreement is found between DFT calculations and ARPES. For InAs(001), the simulations clarify the effect of the surface reconstruction. Different reconstructions are found to produce distinctive surface states, which may be detected by ARPES with low photon energies. For InAs(111) and InSb(110), the simulations help elucidate the effect of oxidation. Owing to larger charge transfer from As to O than from Sb to O, oxidation of InAs(111) leads to significant band bending and produces an electron pocket, whereas oxidation of InSb(110) does not. The combined theoretical and experimental results may inform the design of quantum devices based on InAs and InSb semiconductors, for example, topological qubits utilizing the Majorana zero modes.

42 ENGINEERING↗
DOE OSTI2012

Electronic, magnetic properties and chemical bonding in layered oxychalcogenides Ca{sub 4}Fe{sub 2}Cu{sub 2}S{sub 2}O{sub 6} and Ca{sub 4}Fe{sub 2}Cu{sub 2}Se{sub 2}O{sub 6} from first principles calculations

The crystal structure, electronic, magnetic properties and inter-atomic bonding in recently synthesized five-component Fe-containing oxychalcogenides Ca{sub 4}Fe{sub 2}Cu{sub 2}Ch{sub 2}O{sub 6}, where Ch are S or Se, which unlike all other related materials contain Fe atoms in 2D perovskite-like oxide blocks (Ca{sub 4}Fe{sub 2}O{sub 6}), were probed by means of first-principle FLAPW-GGA calculations. We found that these materials can be characterized as antiferromagnetic ionic semiconductors, composed of alternating non-magnetic chalcogenide blocks (Cu{sub 2}Ch{sub 2}) and antiferromagnetic oxide blocks (Ca{sub 4}Fe{sub 2}O{sub 6}) with S-AFM spin configuration for Fe sublattice; the interaction between these building blocks is ionic. Moreover, our results reveal that for these materials the formation of 'natural multiple quantum wells' can be expected - like it has been found for more simple four-component LnCuOCh phases. This feature (unique for five-component Fe-containing phases) originates from 2D density of states and quantum size effects in these layered materials. - Graphical abstract: The scheme of energy band structures for Ca{sub 4}Fe{sub 2}Cu{sub 2}S{sub 2}O{sub 6} in the near-Fermi region. The band gap values are given. Highlights: Black-Right-Pointing-Pointer Very recently the new oxychalcogenides Ca{sub 4}Fe{sub 2}Cu{sub 2}Ch{sub 2}O{sub 6} were synthesized. Black-Right-Pointing-Pointer Electronic, magnetic properties for these phases were probed from first principles. Black-Right-Pointing-Pointer These materials are characterized as antiferromagnetic ionic semiconductors. Black-Right-Pointing-Pointer For these materials the 'natural multiple quantum wells' are predicted. Black-Right-Pointing-Pointer Bonding includes ionic and covalent contributions and is highly anisotropic.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Magneto-Electronic, Thermodynamic, and Thermoelectric Properties of 5f-Electron System BaBkO{sub 3}

In the present work, the structural, electronic, magnetic, mechanical, thermodynamic, and thermoelectric properties of cubic perovskite BaBkO{sub 3} were investigated within the framework of density functional theory using generalized gradient approximation, onsite Coulomb interaction, and modified Becke-Johnson methods. BaBkO{sub 3} is stable in the ferromagnetic phase with a magnetic moment of 7 μ{sub B}. The spin-polarized electronic band structure reveals 100% spin polarization of the material with metallic character in spin-up state and semiconducting in spin-down state. Pugh and Cauchy relation displays that the material is highly ductile. The quasi-harmonic Debye model was used to determine the thermodynamic properties of BaBkO{sub 3} under high pressure and temperature. BaBkO{sub 3} presents high value of Seebeck coefficient and power factor at room temperature with a value of 135 μVK{sup − 1} and 1.5 × 10{sup 12}μWcm{sup − 1} K{sup − 2} s{sup − 1}, respectively. The possession of half metallicity and high Seebeck coefficient makes BaBkO{sub 3} suitable for spintronic and thermoelectric device applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRSDate not supplied

A Study of the Kinematic and Dynamic Processes associated with Mesoscale Snowbands in a Midwest United States Snowstorm on 5 February 2020

Mesoscale snowbands are frequently responsible for dumping large amounts of snow over a relatively small region and pose a considerable forecasting challenge. The present study focuses on the mesoscale snowbands observed on 5 February 2020 over the Midwest United States. In order to improve the forecasting of mesoscale snowbands, it is important to understand the processes that organize these features. To this end, we are investigating the kinematic and dynamic processes that shape the mesoscale snowbands using a combination of high-altitude airborne radar, in-situ aircraft measurements, surface observations, and model simulations. This presentation will primarily focus on the three-dimensional structure of the mesoscale snowbands in terms of EXRAD reflectivity and horizontal winds. The horizontal winds are retrieved from the EXRAD scanning-beam Doppler velocities using a VAD technique. These winds, in combination with virtual potential temperature taken from the HRRR operational analysis, are used to compute the bulk Richardson number in order to investigate any contributions to banding features that might be tied to Kelvin-Helmholtz instability. Our analysis does not support the presence of Kelvin-Helmholtz instability. That said, low, but not subcritical, Richardson numbers were found near the top of some banding features in this event and it is possible that the model analysis is smoothing out the virtual potential temperature fields. Finally, we present arguments for using a flight module designed to sample the along-band structures with particular emphasis on observing generating cells and low-level microphysics.

Charles N. Helms↗
DOE OSTI2016

First-principles calculations of the electronic and structural properties of GaSb

In this paper, we carried out first-principles calculations in order to investigate the structural and electronic properties of the binary compound gallium antimonide (GaSb). This theoretical study was carried out using the Density Functional Theory within the plane-wave pseudopotential method. The effects of exchange and correlation (XC) were treated using the functional Local Density Approximation (LDA), generalized gradient approximation (GGA): Perdew–Burke–Ernzerhof (PBE), Perdew-Burke-Ernzerhof revised for solids (PBEsol), Perdew-Wang91 (PW91), revised Perdew–Burke–Ernzerhof (rPBE), Armiento–Mattson 2005 (AM05) and meta-generalized gradient approximation (meta-GGA): Tao–Perdew–Staroverov–Scuseria (TPSS) and revised Tao–Perdew–Staroverov–Scuseria (RTPSS) and modified Becke-Johnson (MBJ). We calculated the densities of state (DOS) and band structure with different XC potentials identified and compared them with the theoretical and experimental results reported in the literature. It was discovered that functional: LDA, PBEsol, AM05 and RTPSS provide the best results to calculate the lattice parameters (a) and bulk modulus (B{sub 0}); while for the cohesive energy (E{sub coh}), functional: AM05, RTPSS and PW91 are closer to the values obtained experimentally. The MBJ, Rtpss and AM05 values found for the band gap energy is slightly underestimated with those values reported experimentally.

36 MATERIALS SCIENCE↗
DOE OSTI2016

High pressure and time resolved studies of optical properties of n-type doped GaN/AlN multi-quantum wells: Experimental and theoretical analysis

High-pressure and time-resolved studies of the optical emission from n-type doped GaN/AlN multi-quantum-wells (MQWs) with various well thicknesses are analysed in comparison with ab initio calculations of the electronic (band structure, density of states) and optical (emission energies and their pressure derivatives, oscillator strength) properties. The optical properties of GaN/AlN MQWs are strongly affected by quantum confinement and polarization-induced electric fields. Thus, the photoluminescence (PL) peak energy decreases by over 1 eV with quantum well (QW) thicknesses increasing from 1 to 6 nm. Furthermore, the respective PL decay times increased from about 1 ns up to 10 μs, due to the strong built-in electric field. It was also shown that the band gap pressure coefficients are significantly reduced in MQWs as compared to bulk AlN and GaN crystals. Such coefficients are strongly dependent on the geometric factors such as the thickness of the wells and barriers. The transition energies, their oscillator strength, and pressure dependence are modeled for tetragonally strained structures of the same geometry using a full tensorial representation of the strain in the MQWs under external pressure. These MQWs were simulated directly using density functional theory calculations, taking into account two different systems: the semi-insulating QWs and the n-doped QWs with the same charge density as in the experimental samples. Such an approach allowed an assessment of the impact of n-type doping on optical properties of GaN/AlN MQWs. We find a good agreement between these two approaches and between theory and experimental results. We can therefore confirm that the nonlinear effects induced by the tetragonal strain related to the lattice mismatch between the substrates and the polar MQWs are responsible for the drastic decrease of the pressure coefficients observed experimentally.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Linker-Based Bandgap Tuning in Conductive MOF Solid Solutions

Herein, the synthesis of Cu 3 (HAB) x (TATHB) 2-x (HAB: hexaaminobenzene, TATHB: triaminotrihydroxybenzene) is reported. Synthetic improvement of Cu 3 (TATHB) 2 leads to a more crystalline framework with higher electrical conductivity value than previously reported. The improved crystallinity and analogous structure between TATHB and HAB enable the synthesis of Cu 3 (HAB) x (TATHB) 2-x with ligand compositions precisely controlled by precursor ratios. The electrical conductivity is tuned from 4.2 × 10 -8 to 2.9 × 10 -5 S cm -1 by simply increasing the nitrogen content in the crystal lattice. Furthermore, computational calculation supports that the solid solution facilitates the band structure tuning. In conclusion, it is envisioned that the findings not only shed light on the ligand-dependent structure–property relationship but create new prospects in synthesizing multicomponent electrically conductive metal-organic frameworks (MOFs) for tailoring optoelectronic device applications.

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

Antisymmetric Spin-Orbit Coupling in a d-p Model on a Zigzag Chain

In this paper, we theoretically investigate how an antisymmetric spin-orbit coupling emerges in electrons moving on lattice structures which are centrosymmetric but break the spatial inversion symme- try at atomic positions. We construct an effective d-p model on the simplest lattice structure, a zigzag chain of edge-sharing octahedra, with taking into account the crystalline electric field, the spin-orbit coupling, and on-site and inter-site d-p hybridizations. We show that an effective antisymmetric spin-orbit coupling arises in the sublattice-dependent form, which results in a hidden spin polarization in the band structure. Finally, we explicitly derive the effective antisymmetric spin-orbit coupling for d electrons, which not only explains the hidden spin polarization but also indicates how to enhance it.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

Voltage-controlled inversion of tunnel magnetoresistance in epitaxial nickel/graphene/MgO/cobalt junctions

We report on the fabrication and characterization of vertical spin-valve structures using a thick epitaxial MgO barrier as spacer layer and a graphene-passivated Ni film as bottom ferromagnetic electrode. The devices show robust and scalable tunnel magnetoresistance, with several changes of sign upon varying the applied bias voltage. These findings are explained by a model of phonon-assisted transport mechanisms that relies on the peculiarity of the band structure and spin density of states at the hybrid graphene|Ni interface.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Thermodynamic signatures for the existence of Dirac electrons in ZrTe 5

We combine transport, magnetization, and torque magnetometry measurements to investigate the electronic structure of ZrTe 5 and its evolution with temperature. At fields beyond the quantum limit, we observe a magnetization reversal from paramagnetic to diamagnetic response, which is characteristic of a Dirac semi-metal. We also observe a strong non-linearity in the magnetization that suggests the presence of additional low-lying carriers from other low-energy bands. Finally, we observe a striking sensitivity of the magnetic reversal to temperature that is not readily explained by simple band-structure models, but may be connected to a temperature dependent Lifshitz transition proposed to exist in this material.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Complex fermiology and electronic structure of antiferromagnet EuSnP

Throughout this work, we studied the electronic structure of a layered antiferromagnetic metal, EuSnP, in the paramagnetic and in the antiferromagnetic phase using angle-resolved photoemission spectroscopy (ARPES) alongside density-functional theory (DFT)-based first-principles calculations. The temperature dependence of the magnetic susceptibility measurements exhibits an antiferromagnetic transition at a Néel temperature of 21 K. Employing high-resolution ARPES, the valence-band structure was measured at several temperatures above and below the Néel temperature, which produced identical spectra independent of temperature. Through analysis of the ARPES results presented here, we attribute the temperature-independent spectra to the weak coupling of the Sn and P conduction electrons with Eu 4⁢ƒ states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Specific Features of the Electrochemical Capacitance–Voltage Profiling of GaAs LED and pHEMT Structures with Quantum-Confined Regions

GaAs light-emitting (LED) and HEMT structures with δ-doped regions, InGaAs/GaAs quantum wells, and surface layers of InAs/GaAs quantum dots were studied by means of the electrochemical capacitance- voltage profiling technique. The concentration depth profiles of free charge carriers were obtained. Charges accumulated in quantum wells and quantum dots, as well as the doping levels of the emitter and δ layers were determined. The band structure and free carrier density distribution over the depth of the samples with different quantum well geometry were simulated. The specific features of electrochemical capacitance- voltage profiling in different heterostructure types are analyzed. A method of integration of capacitance- voltage curves at each etching stage was suggested. This method provides the efficient separation of responses from closely located layers, particularly the quantum well and δ layer.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Quasi-particle Interference of Heavy Fermions in Resonant X-ray Scattering

Resonant x-ray scattering (RXS) has recently become an increasingly important tool for the study of ordering phenomena in correlated electron systems. Yet, the interpretation of RXS experiments remains theoretically challenging because of the complexity of the RXS cross section. Central to this debate is the recent proposal that impurity-induced Friedel oscillations, akin to quasi-particle interference signals observed with a scanning tunneling microscope (STM), can lead to scattering peaks in RXS experiments. The possibility that quasi-particle properties can be probed in RXS measurements opens up a new avenue to study the bulk band structure of materials with the orbital and element selectivity provided by RXS. We test these ideas by combining RXS and STM measurements of the heavy fermion compound CeMIn 5 (M = Co, Rh). Temperature- and doping-dependent RXS measurements at the Ce-M 4 edge show a broad scattering enhancement that correlates with the appearance of heavy f-electron bands in these compounds. The scattering enhancement is consistent with the measured quasi-particle interference signal in the STM measurements, indicating that the quasi-particle interference can be probed through the momentum distribution of RXS signals. Overall, our experiments demonstrate new opportunities for studies of correlated electronic systems using the RXS technique.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Photoelectrochemically Self Improving Si/GaN Photocathode: Figure 3c Raw Data

XPS after 0hr of chronoampometry. Surface chemical composition and valence band structure of GaN were obtained by X-ray photoemission spectroscopy (XPS) on a Kratos Axis Ultra DLD system at a takeoff angle of 0° relative to the surface normal. An Al Kα source (hν = 1486.6 eV) was used to excite the core level electrons. Pass energy of 20 eV was used for the narrow scan of core levels and valence band spectra, and step size of 0.05 eV and 0.025 eV, respectively. The Spectral fitting was conducted using CasaXPS analysis software. The binding energy scales of all core levels were corrected to the N 1s of Ga – N bond at 397.8 eV. XPS O1s core level spectra from as-received Si/GaN sample, and deconvolution shows O - Ga bond and OH - H2O bond.

photocathode↗
DOE OSTI2021

Photoelectrochemically Self Improving Si/GaN Photocathode: Figure 3d Raw Data

XPS of Si/GaN photocathode after 1 hour chronoamperometry (CA) testing. Surface chemical composition and valence band structure of GaN were obtained by X-ray photoemission spectroscopy (XPS) on a Kratos Axis Ultra DLD system at a takeoff angle of 0° relative to the surface normal. An Al Kα source (hν = 1486.6 eV) was used to excite the core level electrons. Pass energy of 20 eV was used for the narrow scan of core levels and valence band spectra, and step size of 0.05 eV and 0.025 eV, respectively. The Spectral fitting was conducted using CasaXPS analysis software. The binding energy scales of all core levels were corrected to the N 1s of Ga – N bond at 397.8 eV. X-ray photoemission spectroscopy (XPS) O1s core level spectra from 1 hour chronoamperometry (CA) tested Si/GaN sample, and deconvolution shows O - Ga bond, O - N - Ga bond, and OH - H2O bond.

photocathode↗
DOE OSTI2021

Photoelectrochemically Self Improving Si/GaN Photocathode: Figure 3f Raw Data

XPS of Si/GaN photocathode after 10 hour chronoamperometry (CA) testing. Surface chemical composition and valence band structure of GaN were obtained by X-ray photoemission spectroscopy (XPS) on a Kratos Axis Ultra DLD system at a takeoff angle of 0° relative to the surface normal. An Al Kα source (hν = 1486.6 eV) was used to excite the core level electrons. Pass energy of 20 eV was used for the narrow scan of core levels and valence band spectra, and step size of 0.05 eV and 0.025 eV, respectively. The Spectral fitting was conducted using CasaXPS analysis software. The binding energy scales of all core levels were corrected to the N 1s of Ga – N bond at 397.8 eV. XPS O1s core level spectra from 10 hours CA tested Si/GaN sample, and deconvolution shows O - Ga bond, O - N - Ga bond and OH - H2O bond.

photocathode↗