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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 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Enhanced optical nonlinearities in the near-infrared using III-nitride heterostructures coupled to metamaterials

We use planar metamaterial resonators to enhance, by more than two orders of magnitude, the optical second harmonic generation, in the near infrared, obtained from intersubband transitions in III-Nitride heterostructures. The improvement arises from two factors: employing an asymmetric double quantum well design and aligning the resonators’ cross-polarized resonances with the intersubband transition energies. The resulting nonlinear metamaterial operates at wavelengths where single photon detection is available, and represents a new class of sources for quantum photonics related phenomena.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Predicting a quaternary tungsten oxide for sustainable photovoltaic application by density functional theory

A quaternary oxide, CuSnW{sub 2}O{sub 8} (CTTO), has been predicted by density functional theory (DFT) to be a suitable material for sustainable photovoltaic applications. CTTO possesses band gaps of 1.25 eV (indirect) and 1.37 eV (direct), which were evaluated using the hybrid functional (HSE06) as a post-DFT method. The hole mobility of CTTO was higher than that of silicon. Further, optical absorption calculations demonstrate that CTTO is a better absorber of sunlight than Cu{sub 2}ZnSnS{sub 4} and CuIn{sub x}Ga{sub 1−x}Se{sub 2} (x = 0.5). In addition, CTTO exhibits rigorous thermodynamic stability comparable to WO{sub 3}, as investigated by different thermodynamic approaches such as bonding cohesion, fragmentation tendency, and chemical potential analysis. Chemical potential analysis further revealed that CTTO can be synthesized at flexible experimental growth conditions, although the co-existence of at least one secondary phase is likely. Finally, like other Cu-based compounds, the formation of Cu vacancies is highly probable, even at Cu-rich growth condition, which could introduce p-type activity in CTTO.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Optical and electronic properties of semiconducting Sn{sub 2}S{sub 3}

We report the electronic and optical properties of Sn{sub 2}S{sub 3} as obtained from first principles calculations with the modified Becke-Johnson potential. The electronic structure shows that Sn occurs in both divalent and tetravalent forms. The fundamental band gap of 0.82 eV is indirect. The direct gap is 0.97 eV, but the onset of strong optical absorption is much higher at ∼1.75 eV. This is as a consequence of the Sn{sup 2+} s and Sn{sup 4+} s characters of the valence and conduction band extrema, respectively. We also find strong and different anisotropies for conduction in p- and n-type Sn{sub 2}S{sub 3}. This should be taken into account in device structures in order to obtain efficient charge collection. The thermopowers are reasonably high for both p- and n-type materials. p-type Sn{sub 2}S{sub 3} shows complex corrugated isosurface sections, while the n-type material shows multiple band extrema.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Critical Interface: Poly-Silicon to Tunneling SiO2 for Passivated Contact Performance

Environmental exposure of our thin tunneling SiO2 layer on nCz wafer samples prior to poly-Silicon (poly-Si) deposition critically impacts the resulting contact passivation. We present ToF-SIMS evidence of SiO2 oxide storage-induced degradation, presumably by surface contaminants such as carbon, in symmetric and device poly-Si/SiO2 lifetime samples as well as in finished cells. We also present methods to resurrect a contaminated SiO2 layer, including UV-O3 treatment prior to passivated contact formation to produce >21% TCO-free solar cells.

14 SOLAR ENERGY↗
DOE OSTI2015

Multiferroic tunnel junctions and ferroelectric control of magnetic state at interface (invited)

As semiconductor devices reach ever smaller dimensions, the challenge of power dissipation and quantum effect place a serious limit on the future device scaling. Recently, a multiferroic tunnel junction (MFTJ) with a ferroelectric barrier sandwiched between two ferromagnetic electrodes has drawn enormous interest due to its potential applications not only in multi-level data storage but also in electric field controlled spintronics and nanoferronics. Here, we present our investigations on four-level resistance states, giant tunneling electroresistance (TER) due to interfacial magnetoelectric coupling, and ferroelectric control of spin polarized tunneling in MFTJs. Coexistence of large tunneling magnetoresistance and TER has been observed in manganite/(Ba, Sr)TiO{sub 3}/manganite MFTJs at low temperatures and room temperature four-resistance state devices were also obtained. To enhance the TER for potential logic operation with a magnetic memory, La{sub 0.7}Sr{sub 0.3}MnO{sub 3}/BaTiO{sub 3}/La{sub 0.5}Ca{sub 0.5}MnO{sub 3} /La{sub 0.7}Sr{sub 0.3}MnO{sub 3} MFTJs were designed by utilizing a bilayer tunneling barrier in which BaTiO{sub 3} is ferroelectric and La{sub 0.5}Ca{sub 0.5}MnO{sub 3} is close to ferromagnetic metal to antiferromagnetic insulator phase transition. The phase transition occurs when the ferroelectric polarization is reversed, resulting in an increase of TER by two orders of magnitude. Tunneling magnetoresistance can also be controlled by the ferroelectric polarization reversal, indicating strong magnetoelectric coupling at the interface.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Determination of shape anisotropy in embedded low contrast submonolayer quantum dot structures

We describe a procedure for the morphological characterization of hard-to-image submonolayer quantum dot structures. This procedure employs high resolution x-ray diffraction based reciprocal space mapping, accompanied by rigorous diffraction modeling for precise determination of the morphology of submonolayer quantum dots. Our modelling results and experimental data clearly show that the investigated quantum dots are anisotropically elongated along the [110] orientation. Complementary polarization dependent photoluminescence measurements, combined with our previously reported magneto-photoluminescence data, confirm this conclusion. Our formalism enables direct extraction of structural information of complex embedded three-dimensional structures, which, due to their low electron density contrast with respect to the surrounding host matrix, cannot be readily investigated by traditional electron diffraction techniques.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Cold Neutrons Trapped in External Fields

The properties of inhomogeneous neutron matter are crucial to the physics of neutron-rich nuclei and the crust of neutron stars. Advances in computational techniques now allow us to accurately determine the binding energies and densities of many neutrons interacting via realistic microscopic interactions and confined in external fields. We perform calculations for different external fields and across several shells to place important constraints on inhomogeneous neutron matter, and hence the large isospin limit of the nuclear energy density functionals that are used to predict properties of heavy nuclei and neutron star crusts. We find important differences between microscopic calculations and current density functionals; in particular, the isovector gradient terms are significantly more repulsive than in traditional models, and the spin-orbit and pairing forces are comparatively weaker.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Epitaxial growth of three dimensionally structured III-V photonic crystal via hydride vapor phase epitaxy

Three-dimensional (3D) photonic crystals are one class of materials where epitaxy, and the resultant attractive electronic properties, would enable new functionalities for optoelectronic devices. Here we utilize self-assembled colloidal templates to fabricate epitaxially grown single crystal 3D mesostructured Ga{sub x}In{sub 1−x}P (GaInP) semiconductor photonic crystals using hydride vapor phase epitaxy (HVPE). The epitaxial relationship between the 3D GaInP and the substrate is preserved during the growth through the complex geometry of the template as confirmed by X-ray diffraction (XRD) and high resolution transmission electron microscopy. XRD reciprocal space mapping of the 3D epitaxial layer further demonstrates the film to be nearly fully relaxed with a negligible strain gradient. Fourier transform infrared spectroscopy reflection measurement indicates the optical properties of the photonic crystal which agree with finite difference time domain simulations. This work extends the scope of the very few known methods for the fabrication of epitaxial III-V 3D mesostructured materials to the well-developed HVPE technique.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Multi-time Schrödinger equations cannot contain interaction potentials

Multi-time wave functions are wave functions that have a time variable for every particle, such as ϕ(t{sub 1},x{sub 1},...,t{sub N},x{sub N}). They arise as a relativistic analog of the wave functions of quantum mechanics but can be applied also in quantum field theory. The evolution of a wave function with N time variables is governed by N Schrödinger equations, one for each time variable. These Schrödinger equations can be inconsistent with each other, i.e., they can fail to possess a joint solution for every initial condition; in fact, the N Hamiltonians need to satisfy a certain commutator condition in order to be consistent. While this condition is automatically satisfied for non-interacting particles, it is a challenge to set up consistent multi-time equations with interaction. We prove for a wide class of multi-time Schrödinger equations that the presence of interaction potentials (given by multiplication operators) leads to inconsistency. We conclude that interaction has to be implemented instead by creation and annihilation of particles, which, in fact, can be done consistently [S. Petrat and R. Tumulka, “Multi-time wave functions for quantum field theory,” Ann. Physics (to be published)]. We also prove the following result: When a cut-off length δ > 0 is introduced (in the sense that the multi-time wave function is defined only on a certain set of spacelike configurations, thereby breaking Lorentz invariance), then the multi-time Schrödinger equations with interaction potentials of range δ are consistent; however, in the desired limit δ → 0 of removing the cut-off, the resulting multi-time equations are interaction-free, which supports the conclusion expressed in the title.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Atomistic Simulation of Slow Grain Boundary Motion

Existing atomistic simulation techniques to study grain boundary motion are usually limited to either high velocities or temperatures and are difficult to compare to realistic experimental conditions. Here we introduce an adapted simulation method that can access boundary velocities in the experimental range and extract mobilities in the zero driving force limit at temperatures as low as {approx}0.2T{sub m} (T{sub m} is the melting point). The method reveals three mechanistic regimes of boundary mobility at zero net velocity depending on the system temperature.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Geometry of matrix product states: Metric, parallel transport, and curvature

We study the geometric properties of the manifold of states described as (uniform) matrix product states. Due to the parameter redundancy in the matrix product state representation, matrix product states have the mathematical structure of a (principal) fiber bundle. The total space or bundle space corresponds to the parameter space, i.e., the space of tensors associated to every physical site. The base manifold is embedded in Hilbert space and can be given the structure of a Kähler manifold by inducing the Hilbert space metric. Our main interest is in the states living in the tangent space to the base manifold, which have recently been shown to be interesting in relation to time dependence and elementary excitations. By lifting these tangent vectors to the (tangent space) of the bundle space using a well-chosen prescription (a principal bundle connection), we can define and efficiently compute an inverse metric, and introduce differential geometric concepts such as parallel transport (related to the Levi-Civita connection) and the Riemann curvature tensor.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Beneficial effect of post-deposition treatment in high-efficiency Cu(In,Ga)Se{sub 2} solar cells through reduced potential fluctuations

World-record power conversion efficiencies for Cu(In,Ga)Se{sub 2} (CIGS) solar cells have been achieved via a post-deposition treatment with alkaline metals, which increases the open-circuit voltage and fill factor. We explore the role of the potassium fluoride (KF) post-deposition treatment in CIGS by employing energy- and time-resolved photoluminescence spectroscopy and electrical characterization combined with numerical modeling. The bulk carrier lifetime is found to increase with post-deposition treatment from 255 ns to 388 ns, which is the longest charge carrier lifetime reported for CIGS, and within ∼40% of the radiative limit. We find evidence that the post-deposition treatment causes a decrease in the electronic potential fluctuations. These potential fluctuations have previously been shown to reduce the open-circuit voltage and the device efficiency in CIGS. Additionally, numerical simulations based on the measured carrier lifetimes and mobilities show a diffusion length of ∼10 μm, which is ∼4 times larger than the film thickness. Thus, carrier collection in the bulk is not a limiting factor for device efficiency. By considering differences in doping, bandgap, and potential fluctuations, we present a possible explanation for the voltage difference between KF-treated and untreated samples.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

A fingerprint based metric for measuring similarities of crystalline structures

Measuring similarities/dissimilarities between atomic structures is important for the exploration of potential energy landscapes. However, the cell vectors together with the coordinates of the atoms, which are generally used to describe periodic systems, are quantities not directly suitable as fingerprints to distinguish structures. Based on a characterization of the local environment of all atoms in a cell, we introduce crystal fingerprints that can be calculated easily and define configurational distances between crystalline structures that satisfy the mathematical properties of a metric. This distance between two configurations is a measure of their similarity/dissimilarity and it allows in particular to distinguish structures. The new method can be a useful tool within various energy landscape exploration schemes, such as minima hopping, random search, swarm intelligence algorithms, and high-throughput screenings.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Cr/B{sub 4}C multilayer mirrors: Study of interfaces and X-ray reflectance

We present an experimental study of the effect of layer interfaces on the x-ray reflectance in Cr/B{sub 4}C multilayer interference coatings with layer thicknesses ranging from 0.7 nm to 5.4 nm. The multilayers were deposited by magnetron sputtering and by ion beam sputtering. Grazing incidence x-ray reflectometry, soft x-ray reflectometry, and transmission electron microscopy reveal asymmetric multilayer structures with a larger B{sub 4}C-on-Cr interface, which we modeled with a 1–1.5 nm thick interfacial layer. Reflectance measurements in the vicinity of the Cr L{sub 2,3} absorption edge demonstrate fine structure that is not predicted by simulations using the currently tabulated refractive index (optical constants) values for Cr.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Identified charged hadron production in p + p collisions at root sNN = 200 and 62.4 GeV

Transverse momentum distributions and yields for {pi}{sup {+-}}, K{sup {+-}}, p, and p' in p+p collisions at {radical}s = 200 and 62.4 GeV at midrapidity are measured by the PHENIX experiment at the Relativistic Heavy Ion Collider (RHIC). These data provide important baseline spectra for comparisons with identified particle spectra in heavy ion collisions at RHIC. We present the inverse slope parameter T{sub inv}, mean transverse momentum p{sub T}, and yield per unit rapidity dN/dy at each energy, and compare them to other measurements at different {radical}s in p+p and p+p' collisions. We also present the scaling properties such as m{sub T} scaling and x{sub T} scaling on the p{sub T} spectra between different energies. To discuss the mechanism of the particle production in p+p collisions, the measured spectra are compared to next-to-leading-order or next-to-leading-logarithmic perturbative quantum chromodynamics calculations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Extracting the {Omega}{sup -} electric quadrupole moment from lattice QCD data

The {Omega}{sup -} has an extremely long lifetime, and is the most stable of the baryons with spin 3/2. Therefore the {Omega}{sup -} magnetic moment is very accurately known. Nevertheless, its electric quadrupole moment was never measured, although estimates exist in different formalisms. In principle, lattice QCD simulations provide at present the most appropriate way to estimate the {Omega}{sup -} form factors, as function of the square of the transferred four-momentum, Q{sup 2}, since it describes baryon systems at the physical mass for the strange quark. However, lattice QCD form factors, and in particular G{sub E2}, are determined at finite Q{sup 2} only, and the extraction of the electric quadrupole moment, Q{sub {Omega}}{sup -}=G{sub E2}(0)(e/2M{sub {Omega}}), involves an extrapolation of the numerical lattice results. In this work, we reproduce the lattice QCD data with a covariant spectator quark model for {Omega}{sup -} which includes a mixture of S and two D states for the relative quark-diquark motion. Once the model is calibrated, it is used to determine Q{sub {Omega}}{sup -}. Our prediction is Q{sub {Omega}}{sup -}=(0.96{+-}0.02)x10{sup -2} efm{sup 2}[G{sub E2}(0)=0.680{+-}0.012].

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗