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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 OSTI2013

Impact of the non-planar morphology of pre-patterned substrates on the structural and electronic properties of embedded site-controlled InAs quantum dots

We present an experimental and theoretical analysis of the influence of a surface nanopattern on the properties of embedded InAs/GaAs quantum dots (QD). In particular, we analyze QDs grown on nanoimprint lithography (NIL) patterned grooves and investigate the influence of the non-planar surface morphology on the size, shape, strain distribution, and electronic structure of the embedded QDs. We show that the height reduction of InAs QDs during GaAs capping is significantly less pronounced for the QDs grown on the pattern than for the self-assembled QDs. Furthermore, the pattern has a strong impact on the strain and composition profile within the QD. The experimentally observed strain distribution was successfully reproduced with a three-dimensional model assuming an inverse-cone type composition gradient. Moreover, we show that the specific morphology of the QDs grown in the grooves gives rise to an increase of the vertically polarized photoluminescence emission which was explained by employing 8-band k.p calculations. Our findings emphasize that the surface curvature of the pattern not only determines the nucleation sites of the QDs but also has a strong impact on their morphological properties including shape, size, composition profile, and strain distribution. These properties are strongly cross-correlated and determine the electronic and optical characteristics of the QDs.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Rapid embedded wire heating via resistive guiding of laser-generated fast electrons as a hydrodynamic driver

Resistively guiding laser-generated fast electron beams in targets consisting of a resistive wire embedded in lower Z material should allow one to rapidly heat the wire to over 100 eV over a substantial distance without strongly heating the surrounding material. On the multi-ps timescale, this can drive hydrodynamic motion in the surrounding material. Thus, ultra-intense laser solid interactions have the potential as a controlled driver of radiation hydrodynamics in solid density material. In this paper, we assess the laser and target parameters needed to achieve such rapid and controlled heating of the embedded wire.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Light harvesting with Ge quantum dots embedded in SiO{sub 2} or Si{sub 3}N{sub 4}

Germanium quantum dots (QDs) embedded in SiO{sub 2} or in Si{sub 3}N{sub 4} have been studied for light harvesting purposes. SiGeO or SiGeN thin films, produced by plasma enhanced chemical vapor deposition, have been annealed up to 850 °C to induce Ge QD precipitation in Si based matrices. By varying the Ge content, the QD diameter can be tuned in the 3–9 nm range in the SiO{sub 2} matrix, or in the 1–2 nm range in the Si{sub 3}N{sub 4} matrix, as measured by transmission electron microscopy. Thus, Si{sub 3}N{sub 4} matrix hosts Ge QDs at higher density and more closely spaced than SiO{sub 2} matrix. Raman spectroscopy revealed a higher threshold for amorphous-to-crystalline transition for Ge QDs embedded in Si{sub 3}N{sub 4} matrix in comparison with those in the SiO{sub 2} host. Light absorption by Ge QDs is shown to be more effective in Si{sub 3}N{sub 4} matrix, due to the optical bandgap (0.9–1.6 eV) being lower than in SiO{sub 2} matrix (1.2–2.2 eV). Significant photoresponse with a large measured internal quantum efficiency has been observed for Ge QDs in Si{sub 3}N{sub 4} matrix when they are used as a sensitive layer in a photodetector device. These data will be presented and discussed, opening new routes for application of Ge QDs in light harvesting devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Calculation of nuclear spin-spin coupling constants using frozen density embedding

We present a method for a subsystem-based calculation of indirect nuclear spin-spin coupling tensors within the framework of current-spin-density-functional theory. Our approach is based on the frozen-density embedding scheme within density-functional theory and extends a previously reported subsystem-based approach for the calculation of nuclear magnetic resonance shielding tensors to magnetic fields which couple not only to orbital but also spin degrees of freedom. This leads to a formulation in which the electron density, the induced paramagnetic current, and the induced spin-magnetization density are calculated separately for the individual subsystems. This is particularly useful for the inclusion of environmental effects in the calculation of nuclear spin-spin coupling constants. Neglecting the induced paramagnetic current and spin-magnetization density in the environment due to the magnetic moments of the coupled nuclei leads to a very efficient method in which the computationally expensive response calculation has to be performed only for the subsystem of interest. We show that this approach leads to very good results for the calculation of solvent-induced shifts of nuclear spin-spin coupling constants in hydrogen-bonded systems. Also for systems with stronger interactions, frozen-density embedding performs remarkably well, given the approximate nature of currently available functionals for the non-additive kinetic energy. As an example we show results for methylmercury halides which exhibit an exceptionally large shift of the one-bond coupling constants between {sup 199}Hg and {sup 13}C upon coordination of dimethylsulfoxide solvent molecules.

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

Complex photonic lattices embedded with tailored intrinsic defects by a dynamically reconfigurable single step interferometric approach

We report sculptured diverse photonic lattices simultaneously embedded with intrinsic defects of tunable type, number, shape as well as position by a single-step dynamically reconfigurable fabrication approach based on a programmable phase spatial light modulator-assisted interference lithography. The presented results on controlled formation of intrinsic defects in periodic as well as transversely quasicrystallographic lattices, irrespective and independent of their designed lattice geometry, portray the flexibility and versatility of the approach. The defect-formation in photonic lattices is also experimentally analyzed. Further, we also demonstrate the feasibility of fabrication of such defects-embedded photonic lattices in a photoresist, aiming concrete integrated photonic applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Numerical and experimental investigations on the interaction of light wire-array Z-pinches with embedded heavy foam converters

The interaction of a light tungsten wire-array Z-pinch with an embedded heavy foam converter, whose mass ratio is typically less than 0.16, is numerically analyzed and experimentally investigated on the 1.3 MA “QiangGuang I” facility. Computational results show that this implosion process can be divided into three stages: acceleration of the tungsten wire-array plasma, collision, and stagnation. The tungsten plasma is accelerated to a high speed by the J × B force and interacts weakly with the foam plasma in the first stage. Strong energy conversions take place in the second collision stage. When the high speed tungsten plasma impacts on the foam converter, the plasma is thermalized and a radial radiation peak is produced. Meanwhile, a shock wave is generated due to the collision. After the shock rebounds from the axis and meets the W/Foam boundary, the plasma stagnates and the second radial radiation peak appears. The collision and stagnation processes were observed and the two-peak radial radiation pulse was produced in experiments. Increasing the wire-array radius from 4 mm to 6 mm, the kinetic energy of the tungsten plasma is increased, causing a stronger thermalization and generating a higher first radiation peak. Experimental results also showed a higher ratio of the first peak to the second peak in the case of larger wire-array radius. If we add a thin CH film cover onto the surface of the embedded foam converter, the first radiation peak will be hardly changed, because the acceleration of the tungsten plasma is not evidently affected by the film cover. However, the second radiation peak decreases remarkably due to the large load mass and the corresponding weak compression.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Nanospherical-lens lithographical Ag nanodisk arrays embedded in p-GaN for localized surface plasmon-enhanced blue light emitting diodes

Large-scale Ag nanodisks (NDs) arrays fabricated using nanospherical-lens lithography (NLL) are embedded in p-GaN layer of an InGaN/GaN light-emitting diode (LED) for generating localized surface plasmon (LSP) coupling with the radiating dipoles in the quantum-well (QWs). Based on the Ag NDs with the controlled surface coverage, LSP leads to the improved crystalline quality of regrowth p-GaN, increased photoluminescence (PL) intensity, reduced PL decay time, and enhanced output power of LED. Compared with the LED without Ag NDs, the optical output power at a current of 350 mA of the LSP-enhanced LEDs with Ag NDs having a distance of 20 and 35 nm to QWs is increased by 26.7% and 31.1%, respectively. The electrical characteristics and optical properties of LEDs with embedded Ag NPs are dependent on the distance of between Ag NPs and QWs region. The LED with Ag NDs array structure is also found to exhibit reduced emission divergence, compared to that without Ag NDs.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Two-photon interference and coherent control of single InAs quantum dot emissions in an Ag-embedded structure

We have recently reported the successful fabrication of bright single-photon sources based on Ag-embedded nanocone structures that incorporate InAs quantum dots. The source had a photon collection efficiency as high as 24.6%. Here, we show the results of various types of photonic characterizations of the Ag-embedded nanocone structures that confirm their versatility as regards a broad range of quantum optical applications. We measure the first-order autocorrelation function to evaluate the coherence time of emitted photons, and the second-order correlation function, which reveals the strong suppression of multiple photon generation. The high indistinguishability of emitted photons is shown by the Hong-Ou-Mandel-type two-photon interference. With quasi-resonant excitation, coherent population flopping is demonstrated through Rabi oscillations. Extremely high single-photon purity with a g{sup (2)}(0) value of 0.008 is achieved with π-pulse quasi-resonant excitation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Achieving selective interrogation and sub-wavelength resolution in thin plates with embedded metamaterial acoustic lenses

In this study, we present an approach to ultrasonic beam-forming and high resolution identification of acoustic sources having critical implications for applications such as structural health monitoring. The proposed concept is based on the design of dynamically tailored structural elements via embedded acoustic metamaterial lenses. This approach provides a completely new alternative to conventional phased-array technology enabling the formation of steerable and collimated (or focused) ultrasonic beams by exploiting a single transducer. Numerical results show that the ultrasonic beam can be steered by simply tuning the frequency of the excitation. Also, the embedded lens can be designed to achieve sub-wavelength resolution to clustered acoustic sources, which is a typical scenario encountered in incipient structural damage.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Spectroscopic enhancement in nanoparticles embedded glasses

This presentation provides an overview of the recent progress in the enhancement of the spectroscopic characteristics of the glass embedded with nanoparticles (NPs). Some of our research activities with few significantly new results are highlighted and facilely analyzed. The science and technology dealing with the manipulation of the physical properties of rare earth doped inorganic glasses by embedding metallic NPs or nanoclusters produce the so-called 'nanoglass'. Meanwhile, the spectroscopic enhancement relates the intensity of the luminescence measured at certain transition. The enhancement which expectedly due to the 'plasmonics wave' (referring to the coherent coupling of photons to free electron oscillations called plasmon) occurs at the interface between a conductor and a dielectric. Plasmonics being an emerging concept in advanced optical material of nanophotonics has given this material the ability to exploit the optical response at nanoscale and opened up a new avenue in metal-based glass optics. There is a vast array of plasmonic NPs concepts yet to be explored, with applications spanning solar cells, (bio) sensing, communications, lasers, solid-state lighting, waveguides, imaging, optical data transfer, display and even bio-medicine. Localized surface plasmon resonance (LSPR) can enhance the optical response of nanoglass by orders of magnitude as observed. The luminescence enhancement and surface enhanced Raman scattering (SERS) are new paradigm of research. The enhancement of luminescence due to the influence of metallic NPs is the recurring theme of this paper.

36 MATERIALS SCIENCE↗
DOE OSTI2014

The behaviour of basic autocatalytic signalling modules in isolation and embedded in networks

In this paper, we examine the behaviour of basic autocatalytic feedback modules involving a species catalyzing its own production, either directly or indirectly. We first perform a systematic study of the autocatalytic feedback module in isolation, examining the effect of different factors, showing how this module is capable of exhibiting monostable threshold and bistable switch-like behaviour. We then study the behaviour of this module embedded in different kinds of basic networks including (essentially) irreversible cycles, open and closed reversible chains, and networks with additional feedback. We study the behaviour of the networks deterministically and also stochastically, using simulations, analytical work, and bifurcation analysis. We find that (i) there are significant differences between the behaviour of this module in isolation and in a network: thresholds may be altered or destroyed and bistability may be destroyed or even induced, even when the ambient network is simple. The global characteristics and topology of this network and the position of the module in the ambient network can play important and unexpected roles. (ii) There can be important differences between the deterministic and stochastic dynamics of the module embedded in networks, which may be accentuated by the ambient network. This provides new insights into the functioning of such enzymatic modules individually and as part of networks, with relevance to other enzymatic signalling modules as well.

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

Local Hamiltonians for quantitative Green's function embedding methods

Embedding calculations that find approximate solutions to the Schrödinger equation for large molecules and realistic solids are performed commonly in a three step procedure involving (i) construction of a model system with effective interactions approximating the low energy physics of the initial realistic system, (ii) mapping the model system onto an impurity Hamiltonian, and (iii) solving the impurity problem. We have developed a novel procedure for parametrizing the impurity Hamiltonian that avoids the mathematically uncontrolled step of constructing the low energy model system. Instead, the impurity Hamiltonian is immediately parametrized to recover the self-energy of the realistic system in the limit of high frequencies or short time. The effective interactions parametrizing the fictitious impurity Hamiltonian are local to the embedded regions, and include all the non-local interactions present in the original realistic Hamiltonian in an implicit way. We show that this impurity Hamiltonian can lead to excellent total energies and self-energies that approximate the quantities of the initial realistic system very well. Moreover, we show that as long as the effective impurity Hamiltonian parametrization is designed to recover the self-energy of the initial realistic system for high frequencies, we can expect a good total energy and self-energy. Lastly, we propose two practical ways of evaluating effective integrals for parametrizing impurity models.

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

Embeded photonic crystal at the interface of p-GaN and Ag reflector to improve light extraction of GaN-based flip-chip light-emitting diode

In this experiment, a flip-chip light-emitting diode with photonic crystal was fabricated at the interface of p-GaN and Ag reflector via nanospheres lithography technique. In this structure, photonic crystal could couple with the guide-light efficiently by reason of the little distance between photonic crystal and active region. The light output power of light emitting diode with embedded photonic crystal was 1.42 times larger than that of planar flip-chip light-emitting diode. Moreover, the embedded photonic crystal structure makes the far-field divergence angle decreased by 18° without spectra shift. The three-dimensional finite difference time domain simulation results show that photonic crystal could improve the light extraction, and enhance the light absorption caused by Ag reflector simultaneously, because of the roughed surface. The depth of photonic crystal is the key parameter affecting the light extraction and absorption. Light extraction efficiency increases with the depth photonic crystal structure rapidly, and reaches the maximum at the depth 80 nm, beyond which light extraction decrease drastically.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Absorption and emission of silicon nanocrystals embedded in SiC: Eliminating Fabry-Pérot interference

Silicon nanocrystals embedded in SiC are studied by spectrophotometry and photoluminescence (PL) spectroscopy. Absorptivities are found to be affected by residual Fabry-Pérot interference arising from measurements of reflection and transmission at locations of different film thickness. Multiple computational and experimental methods to avoid these errors in thin film measurements, in general, are discussed. Corrected absorptivity depends on the quantity of Si embedded in the SiC but is independent of the Si crystallinity, indicating a relaxation of the k-conservation criterion for optical transitions in the nanocrystals. Tauc gaps of 1.8–2.0 and 2.12 eV are determined for Si nanoclusters and SiC, respectively. PL spectra exhibit a red-shift of ∼100 nm per nm nominal Si nanocluster diameter, which is in agreement with quantum confinement but revealed to be an artifact entirely due to Fabry-Pérot interference. Several simple experimental methods to diagnose or avoid interference in PL measurements are developed that are applicable to all thin films. Corrected PL is rather weak and invariant with passivation, indicating that non-paramagnetic defects are responsible for rapid non-radiative recombination. They are also responsible for the broad, sub-gap PL of the SiC, and can wholly account for the form of the PL of samples with Si nanoclusters. The PL intensity of samples with Si nanoclusters, however, can only be explained with an increased density of luminescent defects in the SiC due to Si nanoclusters, efficient tunneling of photogenerated carriers from Si nanoclusters to SiC defects, or with emission from a-Si nanoclusters. Films prepared on Si exhibit much weaker PL than the same films prepared on quartz substrates.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Transport properties of β-Ga{sub 2}O{sub 3} nanoparticles embedded in Nb thin films

The origin of ferromagnetism in nanoparticles of nonmagnetic oxides is an interesting area of research. In the present work, transport properties of niobium thin films, with β-Ga{sub 2}O{sub 3} nanoparticles embedded within them, are presented. Nanoparticles of β-Ga{sub 2}O{sub 3} embedded in a Nb matrix were prepared at room temperature by radio frequency co-sputtering technique on Si (100) and glass substrates held at room temperature. The thin films deposited on Si substrates were subjected to Ar annealing at a temperature range of 600-650 C for 1 hour. Films were characterized by X-ray diffraction (XRD), Micro-Raman and elemental identification was performed with an Energy Dispersive X-ray Spectroscopy (EDS). Transport measurements were performed down to liquid helium temperatures by four-probe contact technique, showed characteristics analogous to those observed in the context of a Kondo system. A comparison of the experimental data with the theoretical formalism of Kondo and Hamann is presented. It is suggested that this behavior arises from the existence of magnetic moments associated with the oxygen vacancy defects in the nanoparticles of the nonmagnetic oxide Ga{sub 2}O{sub 3}.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Influence of Bi on embedded nanocrystal formation and thermoelectric properties of GaAs

We have examined the influence of Bi on embedded nanocomposite formation and the resulting thermoelectric properties of GaAs. Bi implantation amorphizes the GaAs matrix, reducing both the free carrier concentration ( n ) and the electrical conductivity ( σ ). Following rapid thermal annealing, the matrix is transformed to single crystal GaAs with embedded Bi nanocrystals (NCs). In comparison to a GaAs reference, the Bi NC-containing films exhibit a sizeable reduction in thermal conductivity (κ), leading to a 30% increase in the thermoelectric figure-of-merit. We also present a universal trend for the influence of microstructure on the n -dependence of σ and κ .

36 MATERIALS SCIENCE↗
DOE OSTI2015

Polarizable embedding with a multiconfiguration short-range density functional theory linear response method

We present here the coupling of a polarizable embedding (PE) model to the recently developed multiconfiguration short-range density functional theory method (MC-srDFT), which can treat multiconfigurational systems with a simultaneous account for dynamical and static correlation effects. PE-MC-srDFT is designed to combine efficient treatment of complicated electronic structures with inclusion of effects from the surrounding environment. The environmental effects encompass classical electrostatic interactions as well as polarization of both the quantum region and the environment. Using response theory, molecular properties such as excitation energies and oscillator strengths can be obtained. The PE-MC-srDFT method and the additional terms required for linear response have been implemented in a development version of DALTON. To benchmark the PE-MC-srDFT approach against the literature data, we have investigated the low-lying electronic excitations of acetone and uracil, both immersed in water solution. The PE-MC-srDFT results are consistent and accurate, both in terms of the calculated solvent shift and, unlike regular PE-MCSCF, also with respect to the individual absolute excitation energies. To demonstrate the capabilities of PE-MC-srDFT, we also investigated the retinylidene Schiff base chromophore embedded in the channelrhodopsin protein. While using a much more compact reference wave function in terms of active space, our PE-MC-srDFT approach yields excitation energies comparable in quality to CASSCF/CASPT2 benchmarks.

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

Tailoring the optical constants in single-crystal silicon with embedded silver nanostructures for advanced silicon photonics applications

Plasmonic effects associated with metal nanostructures are expected to hold the key to tailoring light emission/propagation and harvesting solar energy in materials including single crystal silicon which remains the backbone in the microelectronics and photovoltaics industries but unfortunately, lacks many functionalities needed for construction of advanced photonic and optoelectronics devices. Currently, silicon plasmonic structures are practically possible only in the configuration with metal nanoparticles or thin film arrays on a silicon surface. This does not enable one to exploit the full potential of plasmonics for optical engineering in silicon, because the plasmonic effects are dominant over a length of ∼50 nm, and the active device region typically lies below the surface much beyond this range. Here, we report on a novel method for the formation of silver nanoparticles embedded within a silicon crystal through metal gettering from a silver thin film deposited at the surface to nanocavities within the Si created by hydrogen ion implantation. The refractive index of the Ag-nanostructured layer is found to be 3–10% lower or higher than that of silicon for wavelengths below or beyond ∼815–900 nm, respectively. Around this wavelength range, the optical extinction values increase by a factor of 10–100 as opposed to the pure silicon case. Increasing the amount of gettered silver leads to an increased extinction as well as a redshift in wavelength position for the resonance. This resonance is attributed to the surface plasmon excitation of the resultant silver nanoparticles in silicon. Additionally, we show that the profiles for optical constants in silicon can be tailored by varying the position and number of nanocavity layers. Such silicon crystals with embedded metal nanostructures would offer novel functional base structures for applications in silicon photonics, optoelectronics, photovoltaics, and plasmonics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗