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At least 1,333 records · Page 74
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Effect of thermal annealing on the emission properties of heterostructures containing a quantum-confined GaAsSb layer

Heterostructures containing single GaAsSb/GaAs quantum wells and bilayer GaAsSb/InGaAs quantum wells are produced by metal-organic vapor-phase epitaxy at atmospheric pressure. The growth temperature of the quantum-confined layers is 500–570°C. The structural quality of the samples and the quality of heterointerfaces of the quantum wells are studied by the high-resolution transmission electron microscopy of cross sections. The emission properties of the heterostructures are studied by photoluminescence measurements. The structures are subjected to thermal annealing under conditions chosen in accordance with the temperature and time of growth of the upper cladding p-InGaP layer during the formation of GaAs/InGaP laser structures with an active region containing quantum-confined GaAsSb layers. It is found that such heat treatment can have a profound effect on the emission properties of the active region, only if a bilayer GaAsSb/InGaAs quantum well is formed.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Two-temperature warm dense hydrogen as a test of quantum protons driven by orbital-free density functional theory electronic forces

We consider a steady-state (but transient) situation in which a warm dense aggregate is a two-temperature system with equilibrium electrons at temperature Te, ions at Ti, and Te ≠ Ti. Such states are achievable by pump–probe experiments. For warm dense hydrogen in such a two-temperature situation, we investigate nuclear quantum effects (NQEs) on structure and thermodynamic properties, thereby delineating the limitations of ordinary ab initio molecular dynamics. We use path integral molecular dynamics (PIMD) simulations driven by orbital-free density functional theory (OFDFT) calculations with state-of-the-art noninteracting free-energy and exchange-correlation functionals for the explicit temperature dependence. We calibrate the OFDFT calculations against conventional (explicit orbitals) Kohn–Sham DFT. We find that when the ratio of the ionic thermal de Broglie wavelength to the mean interionic distance is larger than about 0.30, the ionic radial distribution function is meaningfully affected by the inclusion of NQEs. Moreover, NQEs induce a substantial increase in both the ionic and electronic pressures. This confirms the importance of NQEs for highly accurate equation-of-state data on highly driven hydrogen. For Te > 20 kK, increasing Te in the warm dense hydrogen has slight effects on the ionic radial distribution function and equation of state in the range of densities considered. In addition, we confirm that compared with thermostatted ring-polymer molecular dynamics, the primitive PIMD algorithm overestimates electronic pressures, a consequence of the overly localized ionic description from the primitive scheme.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

On Derivation of Dresselhaus Spin-Splitting Hamiltonians in One-Dimensional Electron Systems

Abstract—: Two-dimensional (2D) semiconductor structures of materials without inversion center (e.g. zinc-blende A{sup III}B{sup V}) possess the zero-field conduction band spin-splitting (Dresselhaus term), which is linear and cubic in wavevector k, that arises from cubic in k splitting in bulk material. At low carrier concentration the cubic term is usually negligible. However, if we will be interested in the following dimensional quantization (in 2D plane) and the character width in this direction is comparable with the width of 2D-structure, then we have to take into account k{sup 3}-terms as well (even at low concentrations), that after quantization leads to comparable contribution that arises from k-linear term. We propose the general procedure for derivation of Dresselhaus spin-splitting Hamiltonian applicable for any curvilinear 1D-structures. The simple examples for the cases of quantum wire (QWr) and quantum ring (QR) defined in usual [001]-grown 2D-structure are presented.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Emission-wavelength tuning of InAs quantum dots grown on nitrogen-δ-doped GaAs(001)

We studied the structural and photoluminescence (PL) characteristics of InAs quantum dots (QDs) grown on nitrogen (N) δ-doped GaAs(001). The emission wavelength for low-density N-δ doping exhibited a blueshift with respect to that for undoped GaAs and was redshifted with increasing N-sheet density. This behavior corresponded to the variation in the In composition of the QDs. N-δ doping has two opposite and competing effects on the incorporation of Ga atoms from the underlying layer into the QDs during the QD growth. One is the enhancement of Ga incorporation induced by the lattice strain, which is due to the smaller radius of N atoms. The other is an effect blocking for Ga incorporation, which is due to the large bonding energy of Ga-N or In-N. At a low N-sheet density, the lattice-strain effect was dominant, while the blocking effect became larger with increasing N-sheet density. Therefore, the incorporation of Ga from the underlying layer depended on the N-sheet density. Since the In-Ga intermixing between the QDs and the GaAs cap layer during capping also depended on the size of the as-grown QDs, which was affected by the N-sheet density, the superposition of these three factors determined the composition of the QDs. In addition, the piezoelectric effect, which was induced with increased accumulation of lattice strain and the associated high In composition, also affected the PL properties of the QDs. As a result, tuning of the emission wavelength from 1.12 to 1.26 μm was achieved at room temperature.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Structural studies on choline-carboxylate bio-ionic liquids by x-ray scattering and molecular dynamics

We report a X-ray diffraction and molecular dynamics study on three choline-based bio-ionic liquids, choline formate, [Ch] [For], choline propanoate, [Ch][Pro], and choline butanoate, [Ch][But]. For the first time, this class of ionic liquids has been investigated by X-ray diffraction. Experimental and theoretical structure factors have been compared for each term of the series. Local structural organization has been obtained from ab initio calculations through static models of isolated ion pairs and dynamic simulations of small portions of liquids through twelve, ten, and nine ion pairs for [Ch][For], [Ch][Pro], and [Ch][But], respectively. All the theoretical models indicate that cations and anions are connected by strong hydrogen bonding and form stable ion pairs in the liquid that are reminiscent of the static ab initio ion pairs. Different structural aspects may affect the radial distribution function, like the local structure of ion pairs and the conformation of choline. When small portions of liquids have been simulated by dynamic quantum chemical methods, some key structural features of the X-ray radial distribution function were well reproduced whereas the classical force fields here applied did not entirely reproduce all the observed structural features.

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

Highly temperature insensitive, low threshold-current density (λ = 8.7–8.8 μm) quantum cascade lasers

By stepwise tapering, both the barrier heights and quantum-well depths in the active regions of 8.7–8.8 μm-emitting quantum-cascade-laser (QCL) structures, virtually complete carrier-leakage suppression is achieved. Such step-taper active-region-type QCLs possess, for 3 mm-long devices with high-reflectivity-coated back facets, threshold-current characteristic temperature coefficients, T{sub 0}, as high as 283 K and slope-efficiency characteristic temperature coefficients, T{sub 1}, as high as 561 K, over the 20–60 °C heatsink-temperature range. These high T{sub 0} and T{sub 1} values reflect at least a factor of four reduction in carrier-leakage current compared to conventional 8–9 μm-emitting QCLs. Room temperature, pulsed, threshold-current densities are 1.58 kA/cm{sup 2}; values comparable to those for 35-period conventional QCLs of similar injector-region doping level. Superlinear behavior of the light-current curves is shown to be the result of the onset of resonant extraction from the lower laser level at a drive level of ∼1.3× threshold. Maximum room-temperature slope efficiencies are 1.23 W/A; that is, slope efficiency per period values of 35 mW/A, which are 37%–40% higher than for same-geometry conventional 8–9 μm-emitting QCLs. Since the waveguide-loss coefficients are very similar, we estimate that the internal differential efficiency is at least 30% higher than in conventional QCLs. Such high internal differential efficiency values reflect the combined effect of nearly complete carrier-leakage suppression and high differential efficiency of the laser transition (∼90%), due to resonant extraction from the lower laser level.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Flexibility of the factorized form of the unitary coupled cluster Ansatz

The factorized form of the unitary coupled cluster Ansatz is a popular state preparation Ansatz for electronic structure calculations of molecules on quantum computers. It is often viewed as an approximation (based on the Trotter product formula) for the conventional unitary coupled cluster operator. In this work, we show that the factorized form is quite flexible, allowing one to range from a conventional configuration interaction, to conventional unitary coupled cluster, to efficient approximations that lie in between these two. The variational minimization of the energy often allows simpler factorized unitary coupled cluster approximations to achieve high accuracy, even if they do not accurately approximate the Trotter product formula. This is similar to how quantum approximate optimization algorithms can achieve high accuracy with a small number of levels.

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

Proposal of high efficiency solar cells with closely stacked InAs/In{sub 0.48}Ga{sub 0.52}P quantum dot superlattices: Analysis of polarized absorption characteristics via intermediate–band

We present a theoretical study of the electronic structures and polarized absorption properties of quantum dot superlattices (QDSLs) using wide–gap matrix material, InAs/In{sub 0.48}Ga{sub 0.52}P QDSLs, for realizing intermediate–band solar cells (IBSCs) with two–step photon–absorption. The plane–wave expanded Burt–Foreman operator ordered 8–band k·p theory is used for this calculation, where strain effect and piezoelectric effect are taken into account. We find that the absorption spectra of the second transitions of two–step photon–absorption can be shifted to higher energy region by using In{sub 0.48}Ga{sub 0.52}P, which is lattice–matched material to GaAs substrate, as a matrix material instead of GaAs. We also find that the transverse magnetic polarized absorption spectra in InAs/In{sub 0.48}Ga{sub 0.52}P QDSL with a separate IB from the rest of the conduction minibands can be shifted to higher energy region by decreasing the QD height. As a result, the second transitions of two–step photon–absorption by the sunlight occur efficiently. These results indicate that InAs/In{sub 0.48}Ga{sub 0.52}P QDSLs are suitable material combination of IBSCs toward the realization of ultrahigh efficiency solar cells.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Beyond modulation doping: Engineering a semiconductor to be ambipolar, or making an ON-OFF-ON transistor

Semiconductors are traditionaly either p-type or n-type, meaning that the mobile charge carriers in them are either 'holes' in the valence band or electrons in the conduction band. Ambipolar conduction implies that the experimenter should be able to populate the same channel with either electrons or holes in a controlled manner. This has been shown to be possible in newer materials like Graphene and some organic semiconductors. 'Ambipolarity' can open up new device possibilities as well as new ways to study fundamental scattering mechanisms in semiconductors. However, achieving this in a conventional high mobility structure like a GaAs-AlGaAs heterostructure/quantum well requires new thinking. It was realized, that to do this modulation doping must be given up and techniques to make an undoped heterostructure conduct, must be developed first. Such structures have been developed by only a few groups worldwide. They are of great interest to low temperature physicists working with Quantum Hall states and mesoscopic/nano structures in the ballistic regime. We discuss the reason behind this interest and the analysis of scattering mechanisms in such structures. Finally very recent experimental success in developing fully gate controlled ambipolar structures where both electron and hole mobilites exceed 1 million cm{sup 2}/Vs at low temperatures (T∼1Kelvin) are discussed. Such gated ambipolar structures can be used to analyse scattering mechanisms in ultra-high mobility 2dimensional electron and hole gases in a way that is not possible using other techniques.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Optically controlled single-valley exciton doublet states with tunable internal spin structures and spin magnetization generation

Manipulating quantum states through light–matter interactions has been actively pursued in two-dimensional materials research. Significant progress has been made toward the optical control of the valley degrees of freedom in semiconducting monolayer transition-metal dichalcogenides, based on doubly degenerate excitons from their two distinct valleys in reciprocal space. Here, we introduce a type of optically controllable doubly degenerate exciton states that come from a single valley, dubbed as single-valley exciton doublet (SVXD) states. They are unique in that their constituent holes originate from the same valence band, making possible the direct optical control of the spin structure of the excited constituent electrons. Combining ab initio GW plus Bethe–Salpeter equation ( GW -BSE) calculations and a theoretical analysis method, we demonstrate such SVXD in substrate-supported monolayer bismuthene—which has been successfully grown using molecular beam epitaxy. In each of the two distinct valleys in the Brillouin zone, strong spin–orbit coupling and C 3 v symmetry lead to a pair of degenerate 1s exciton states (the SVXD states) with opposite spin configurations. Any coherent linear combinations of the SVXD in a single valley can be excited by light with a specific polarization, enabling full manipulation of their internal spin configurations. In particular, a controllable net spin magnetization can be generated through light excitation. Our findings open routes to control quantum degrees of freedom, paving the way for applications in spintronics and quantum information science.

2D materials↗
DOE OSTI2019

Electronically Nonadiabatic Structural Transformations Promoted by Electron Beams

The use of scanning transmission electron microscopes to manipulate substitutional defects in graphene has recently been demonstrated and modeled using ground state molecular dynamics, but the role of electronic excitations induced through inelastic electron scattering in promoting these transformations has so-far remained unexplored. In this work, probed are the effects of electronic excitation on the structural dynamics of graphene quantum dots of differing edge morphologies that are substitutionally doped with silicon or phosphorous. The ground and excited state potential energy barriers for pyramidal inversion of these nonplanar doped species are evaluated using time-dependent density functional theory. Optically bright excited states in which the barrier is decreased are identified in the low energy region of the electronic spectrum, suggesting that photoexcitation can modulate the reactivity of defects in graphene under electron beam irradiation. Coupling matrix elements between these inversion-favoring excited states and the ground state and time-domain simulations of the material's response to a point charge impulse indicate that focusing an electron beam near the defect can also lead to population of these states, implying that beam electrons incident on a defect can both excite the material to an inversion-favoring state and transfer momentum to the defect to initiate the inversion.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Recent Results from CLAS on Baryon Structure and Interactions

The understanding of baryon structure and interactions from Quantum Chromodynamics is one of the main objectives of modern hadron physics. Of particular interest is the regime of confinement where perturbative methods are not applicable to derive testable predictions. Understanding the transition from hadronic to partonic degrees of freedom, the hyperon-nucleon interaction, and nuclei in terms of quarks and gluons are some of the key problems. Here we present results of photoproduction experiments on light nuclear targets from Jefferson Lab Hall B. Our observation of onset of dimensional scaling in the cross section of two-body photodisintegration of (3)He at energy and momentum transfer well below 1 GeV suggests that quarks and gluons may be relevant degrees of freedom for the description of nuclear dynamics at energies lower than previously considered. Our program to study lambda-nucleon scattering via a large set of polarization observables for final-state interactions in exclusive hyperon photoproduction off the deuteron has produced preliminary results for single-polarization observables. The beam-spin asymmetry shows interesting features at large lambda polar angles and large kaon momenta.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Entanglement between valence and sea quarks in hadrons of 1+1 dimensional QCD

The conceptual interpretation of valence- and sea-quark separation, which is a key aspect of the parton model and of an intuitive picture of hadron structure, becomes obscured by quantum effects in QCD. This suggests that there may be measures of entanglement between quark degrees of freedom that are present in QCD, but absent in the intuitive picture with a clear valence-sea (VS) separation. In this paper, we define the first rigorous measure of VS entanglement in QCD in an attempt to bring conceptual clarity to this issue, and, potentially, to find a measure of the applicability of the parton model to QCD bound states. This VS entanglement vanishes in the large-N c limit, and it remains low when finite-N c states resemble their large-N c counterparts. We perform a numerical study of VS entanglement in 1 + 1 dimensional discrete light-cone quantized QCD, and in the process develop a method for building the color-singlet basis of 1 + 1d QCD that is manifestly complete and orthogonal by construction. We calculate this VS entanglement entropy for the first time and find that it is relatively low for the first few excited states of both mesons and baryons compared to all other states in the spectrum, with the VS entropy of ground state hadrons providing a minimum. We also see that for ground state mesons the entropy is well described in the 1/N c approximation. These results suggest that low energy hadrons may be the only QCD bound states for which the large-N c expansion, and perhaps the parton model, provide an accurate description. This work also provides the first evidence that the VS entanglement entropy of QCD in 3 + 1d, which would likely serve as an order parameter for the transition between quark and hadron degrees of freedom, may be perturbatively accessible through a large-N c expansion.

1+1 dimensional QCD↗
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 OSTI2014

Defect-induced ferromagnetism in undoped In{sub 2}O{sub 3} nanowires

Highlights: • Undoped In{sub 2}O{sub 3} nanowires were synthesized by a thermal evaporation method. • In{sub 2}O{sub 3} nanowires show d{sup 0} ferromagnetism at room temperature. • Large amount of defects were confirmed by PL, UV/vis, and XPS. • Oxygen deficient surfaces and size effect mediating ferromagnetic ordering. - Abstract: We report the observation of intrinsic room-temperature ferromagnetism in undoped In{sub 2}O{sub 3} nanowires synthesized by a thermal evaporation method. The as-grown sample was characterized by X-ray diffraction (XRD), field emission scanning electron microscopy (FE-SEM), transmission electron microscopy (TEM), temperature-dependent photoluminescence (PL), Ultraviolet–visible spectroscopy (UV/vis), X-ray photoelectron spectroscopy (XPS), and superconducting quantum interference device (SQUID). Structural characterizations show that the as-grown sample is single crystal cubic bixbyite structure with 80–100 nm in diameter and 2–4 μm long. Both PL and UV/vis results reveal that the sample exhibits large amount of oxygen vacancies and indium vacancies (V{sub O} and V{sub In}). XPS results indicate that the In{sub 2}O{sub 3} nanowires are significantly oxygen deficient and non-stoichiometric at surface. Experimentally measured magnetic hysteresis curves for undoped In{sub 2}O{sub 3} nanowires clearly display ferromagnetic behavior at room temperature. We believe the ferromagnetism of undoped In{sub 2}O{sub 3} nanowires is ascribed to the large surface area and intrinsic defects mediating the ferromagnetic ordering.

36 MATERIALS SCIENCE↗
DOE OSTI2020

QCD hidden-color hexadiquark in the core of nuclei

Hidden-color configurations are a key prediction of QCD with important physical consequences. In this work we examine a QCD color-singlet configuration in nuclei formed by combining six scalar [ud] diquarks in a strongly bound SU (3) C channel. The resulting hexadiquark state is a charge-2, spin-0, baryon number-4, isospin-0, color-singlet state. It contributes to alpha clustering in light nuclei and to the additional binding energy not saturated by ordinary nuclear forces in as well as the alpha-nuclei sequence of interest for nuclear astrophysics. We show that the strongly bound combination of six scalar isospin-0 [ud] diquarks within the nuclear wave function - relative to free nucleons - provides a natural explanation of the EMC effect measured by the CLAS collaboration's comparison of nuclear parton distribution function ratios for a large range of nuclei. Overall, these experiments confirmed that the EMC effect; i.e., the distortion of quark distributions within nuclei, is dominantly identified with the dynamics of neutron-proton (“isophobic”) short-range correlations within the nuclear wave function rather than proton-proton or neutron-neutron correlations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2018

Direct Imaging of Low-Dimensional Nanostructures

Low-dimensional nanostructures are technologically desirable for their novel physical properties, as well as the benefits of packing density due to scale. In quantum computing, an ideal structure might consist of single dopant atoms precisely positioned a few nanometers below a surface [1]. There is also a need for truly atomic-scale interconnects and ancillary structures. However, due to their nanoscale dimensions, the physical properties of nanowires and related structures will depend on the environment in which they are embedded as well as their composition. This problem is particularly relevant for samples grown on ultra-clean surfaces, which may not survive outside of high-vacuum systems or which might be substantially affected by adatoms. The question then arises as to what happens to surface nanostructures or single dopant atoms during encapsulation or overgrowth.

36 MATERIALS SCIENCE↗