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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 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2011

Modelling charge transfer reactions with the frozen density embedding formalism

The frozen density embedding (FDE) subsystem formulation of density-functional theory is a useful tool for studying charge transfer reactions. In this work charge-localized, diabatic states are generated directly with FDE and used to calculate electronic couplings of hole transfer reactions in two {pi}-stacked nucleobase dimers of B-DNA: 5{sup '}-GG-3{sup '} and 5{sup '}-GT-3{sup '}. The calculations rely on two assumptions: the two-state model, and a small differential overlap between donor and acceptor subsystem densities. The resulting electronic couplings agree well with benchmark values for those exchange-correlation functionals that contain a high percentage of exact exchange. Instead, when semilocal GGA functionals are used the electronic couplings are grossly overestimated.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

Temperature Dependent Capacitance-Voltage And Deep Level Transient Spectroscopy Study Of Self-Assembled Ge Quantum Dots Embedded In P-type Silicon

Temperature dependent Capacitance-Voltage (TCV) and Deep Level Transient Spectroscopy (DLTS) techniques were used to study how Ge Quantum Dots (QDs) embedded in Silicon trap charge. Atomic Force Microscopy (AFM) is used to obtain the density of QDs, which is in the order of 3x10{sup 11} cm{sup -2}. Three shallow levels, with activation energies of 40, 65 and 90 meV, and densities around 10{sup 16} cm{sup -3}, are found and are related to Boron. Four deep levels, with activation energies of 110, 150, 330 and 380 meV, and densities between 2x10{sup 15} cm{sup -3} and 5x10{sup 15} cm{sup -3}, are also found. TCV results suggest they are related to the Ge QDs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2012

Synthesis of visible light emitting self assembled Ge nanocrystals embedded within a SiO{sub 2} matrix

As-grown light emitting self-assembled Ge nanocrystals (Ge-NCs) embedded in a SiO{sub 2} matrix were produced via a sequential deposition process of SiO{sub 2}/Ge/SiO{sub 2} layers employing a reactive radio frequency sputtering technique. Obtained Ge-NCs show a crystallographic phase, the proportion, size, quality, and specific orientation of which are determined by the oxygen partial pressure. Photoluminescence (PL) spectra indicate that the size distribution of Ge-NCs is reduced and centered on about 8 nm when higher oxygen partial pressure is employed; the formation of Ge-NCs is corroborated by transmission electron microscopy measurements, and their sizes are consistent with estimates from PL measurements. Resistivity measurements are explained by a near neighbors hopping process, with specific features depending on the Ge-NCs' size. The features of PL and resistivity measurements indicate that there is no appreciable dependence of the number of interfacial defects on the oxygen partial pressure.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Graphene sheets embedded carbon film prepared by electron irradiation in electron cyclotron resonance plasma

We used a low energy electron irradiation technique to prepare graphene sheets embedded carbon (GSEC) film based on electron cyclotron resonance plasma. The particular {pi} electronic structure of the GSEC film similar to bilayer graphene was verified by Raman spectra 2D band analyzing. The phase transition from amorphous carbon to GSEC was initiated when electron irradiation energy reached 40 eV, and the growth mechanism of GSEC was interpreted as inelastic scattering of low energy electrons. This finding indicates that the GSEC film obtained by low energy electron irradiation can be excepted for widely applications with outstanding electric properties.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2012

Conductivity and structure of ErAs nanoparticles embedded in GaAs pn junctions analyzed via conductive atomic force microscopy

We have used conductive atomic force microscopy to investigate the influence of growth temperature on local current flow in GaAs pn junctions with embedded ErAs nanoparticles grown by molecular beam epitaxy. Three sets of samples, one with 1 ML ErAs deposited at different growth temperatures and two grown at 530 deg. C and 575 deg. C with varying ErAs depositions, were characterized. Statistical analysis of local current images suggests that the structures grown at 575 deg. C have about 3 times thicker ErAs nanoparticles than structures grown at 530 deg. C, resulting in degradation of conductivity due to reduced ErAs coverage. These findings explain previous studies of macroscopic tunnel junctions.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Formation of SiGe nanocrystals embedded in Al{sub 2}O{sub 3} for the application of write-once-read-many-times memory

The structure of SiGe nanocrystals embedded in Al{sub 2}O{sub 3} formed by sequential deposition of Al{sub 2}O{sub 3}/Si/Ge/Al{sub 2}O{sub 3} and a subsequent annealing was confirmed by transmission electron microscopy and energy dispersive spectroscopy (EDS), and its application for write-once-read-many-times (WORM) memory devices was explored in this study. By applying a -10 V pulse for 1 s, a large amount of holes injected from Si substrate are stored in the nanocrystals and consequently, the current at +1.5 V increases by a factor of 10{sup 4} as compared to that of the initial state. Even with a smaller -5 V pulse for 1 {mu}s, a sufficiently large current ratio of 36 can still be obtained, verifying the low power operation. Since holes are stored in nanocrystals which are isolated from Si substrate by Al{sub 2}O{sub 3} with good integrity and correspond to a large valence band offset with respect to Al{sub 2}O{sub 3}, desirable read endurance up to 10{sup 5} cycles and excellent retention over 100 yr are achieved. Combining these promising characteristics, WORM memory devices are appropriate for high-performance archival storage applications.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Anomalous X-ray scattering study of quantum dots embedded in MBE grown silicon/germanium multilayers

Anomalous X-ray scattering is a unique technique to determine the composition profile of quantum dots embedded in buried interfaces of multilayer-structures. Here we present the results of MBE grown Si/Ge multilayer structures on Si(001) substrates having self-assembled Ge quantum dots in its buried interfaces. We performed grazing incidence diffraction measurements of (400) reflections along with (004) diffraction profiles exhibiting super-lattice reflections at and away from the germanium K-edge. Systematic analysis of the acquired data enabled us to extract average composition and strain profiles of the quantum dots.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Strong nonlinear electron multiplication without impact ionization in dielectric nanoparticles embedded in optical materials

The interaction of a dielectric nano-particle or nano-defect, embedded in the bulk of an optical material, with an intense and short laser pulse is addressed. Due to the finite size of the target and the possible large production of electrons in the conduction band, large electric field enhancement or surintensity may be induced inside the particle. Since ionization rates also depend on the instantaneous electric field, a strong time-dependent connection between electron production and surintensity may take place. Such a connection is shown to possibly lead to a nonlinear temporal increase in the free electron density relevant from an avalanche process, called optical avalanche, similar to the one induced by electron impact ionization. However, the present build-up in the electron density clearly exhibits more nonlinear features than traditional collisional avalanche, which is shown to induce an exponential growth of the density: when the optical avalanche is engaged, the temporal electron evolution exhibits an explosive behavior. That leads to a nanometric plasma at solid density whose subsequent laser heating may lead locally to matter under extreme conditions. Furthermore, we show that the defect induces a change in the ionization mechanism in the course of interaction: a transition from multiphoton to tunnel ionization may take place.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2013

The location and doping effect of boron in Si nanocrystals embedded silicon oxide film

Electrically activated doping of boron (B) atoms into the Si-nanocrystals (Si-NCs) embedded silicon oxide film is achieved by co-sputtering technique following with the annealing treatment. The evolution of the size, the shape, and the density of Si-NCs with the doping of B atoms is investigated. The observation of x-ray photoelectron spectroscopy of Si 2p and B 1s and the decrease in lattice spacing of Si (111) plane suggest that B atoms are doped into Si-NCs. The activated doping is confirmed by the Fano effect of the micro-Raman spectra for Si-NCs and the drastic decrease of the sheet resistance.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Enhanced resistive switching effect in Ag nanoparticle embedded BaTiO{sub 3} thin films

Ag nanoparticle (NP) embedded BaTiO{sub 3} (BTO) thin films on SrRuO{sub 3}-coated SrTiO{sub 3} (STO) substrates are prepared by the integrated nanocluster beam deposition and laser-molecular beam epitaxy. Enhanced resistive switching, up to an ON/OFF ration of 10{sup 4}, has been achieved at low switching voltage (less than 1 V) without a forming voltage. These characteristics make such nanocomposite film very promising for application of low voltage non-volatile random access memory. The enhanced resistive switching effect may be attributed to the charge storage effect of the Ag nanoparticles and easy formation of Ag filament inside the BTO film.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Positron scattering from hydrogen atom embedded in dense quantum plasma

Scattering of positrons from the ground state of hydrogen atoms embedded in dense quantum plasma has been investigated by applying a formulation of the three-body collision problem in the form of coupled multi-channel two-body Lippmann-Schwinger equations. The interactions among the charged particles in dense quantum plasma have been represented by exponential cosine-screened Coulomb potentials. Variationally determined hydrogenic wave function has been employed to calculate the partial-wave scattering amplitude. Plasma screening effects on various possible mode of fragmentation of the system e{sup +}+H(1s) during the collision, such as 1s→1s and 2s→2s elastic collisions, 1s→2s excitation, positronium formation, elastic proton-positronium collisions, have been reported in the energy range 13.6-350 eV. Furthermore, a comparison has been made on the plasma screening effect of a dense quantum plasma with that of a weakly coupled plasma for which the plasma screening effect has been represented by the Debye model. Our results for the unscreened case are in fair agreement with some of the most accurate results available in the literature.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

One- and two-photon ionization of hydrogen atom embedded in Debye plasmas

We present a detailed analysis of the plasma-induced resonance-like atomic structures near the ionization threshold in one- and two-photon ionization of hydrogen atom. Such resonance-like structures result from the migration of the upper bound excited states of bound-bound atomic transitions into the continuum due to the less attractive screened Coulomb potential which simulates the external environmental effect for an atom embedded in Debye plasma. The change from the resonance-like narrow structures into broad continuous spectra as the plasma effect increases could be accounted for by the overlap between the respective wavefunctions of the atomic electron in the initial state and its corresponding outgoing ionized state in the continuum.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2013

Swift heavy ion irradiation of ZnO nanoparticles embedded in silica: Radiation-induced deoxidation and shape elongation

ZnO nanoparticles (NPs) embedded in amorphous SiO{sub 2} were irradiated with 200 MeV Xe{sup 14+} swift heavy ions (SHIs) to a fluence of 5.0 × 10{sup 13} ions/cm{sup 2}. Optical linear dichroism was induced in the samples by the irradiation, indicating shape transformation of the NPs from spheres to anisotropic ones. Transmission electron microscopy observations revealed that some NPs were elongated to prolate shapes; the elongated NPs consisted not of ZnO but of Zn metal. The SHI irradiation induced deoxidation of small ZnO NPs and successive shape elongation of the deoxidized metal NPs.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2013

Temperature dependent junction capacitance-voltage characteristics of Ni embedded TiN/SiO{sub 2}/p-Si metal–insulator–semiconductor structure

This work presents the junction capacitance–voltage characteristics of highly textured/epitaxial Ni nanoparticle embedded in TiN matrix (TiN(Ni)) metal-insulator-semiconductor TiN(Ni)/SiO{sub 2}/p-Si (100) heterojunction in the temperature range of 10–300 K. This heterojunction behaves as metal-semiconductor junction with unavoidable leakage through native oxide SiO{sub 2} layer. The clockwise hysteresis loop has been observed in the capacitance-voltage characteristics measured at various frequencies mainly due to presence of trap centers at the TiN(Ni)/SiO{sub 2} interface and these are temperature dependent. The spin-dependent trap charge effect at the interface influences the quadratic nature of the capacitance with magnetic field. The junction magnetocapacitance (JMC) is observed to be dependent on both temperature and frequency. The highest JMC of this heterojunction has been observed at 200 K at higher frequencies (100 kHz–1 MHz). It is found that there is not much effect of band structure modification under magnetic field causing the JMC.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Impact of capping layer type on emission of InAs quantum dots embedded in InGaAs/In{sub x}Al{sub y}Ga{sub z}As/GaAs quantum wells

The optical and structural properties of In{sub 0.15}Ga{sub 0.85}As/In{sub x}Al{sub y}Ga{sub z}As/GaAs quantum wells with embedded InAs quantum dots (QDs) were investigated by the photoluminescence (PL), its temperature dependence, X-ray diffraction (XRD), and high resolution (HR-XRD) methods in dependence on the composition of capping In{sub x}Al{sub y}Ga{sub z}As layers. Three types of capping layers (Al{sub 0.3}Ga{sub 0.7}As, Al{sub 0.10}Ga{sub 0.75}In{sub 0.15}As, and Al{sub 0.40}Ga{sub 0.45}In{sub 0.15}As) have been used and their impact on PL parameters has been compared. Temperature dependences of PL peak positions in QDs have been analyzed in the range of 10–500 K and to compare with the temperature shrinkage of band gap in the bulk InAs crystal. This permits to investigate the QD material composition and the efficiency of Ga(Al)/In inter diffusion in dependence on the type of In{sub x}Al{sub y}Ga{sub z}As capping layers. XRD and HR-XRD used to control the composition of quantum well layers. It is shown that QD material composition is closer to InAs in the structure with the Al{sub 0.40}Ga{sub 0.45}In{sub 0.15}As capping layer and for this structure the emission 1.3 μm is detected at 300 K. The thermal decay of the integrated PL intensity has been studied as well. It is revealed the fast 10{sup 2}-fold thermal decay of the integrated PL intensity in the structure with the Al{sub 0.10}Ga{sub 0.75}In{sub 0.15}As capping layer in comparison with 10-fold decay in other structures. Finally, the reasons of PL spectrum transformation and the mechanism of PL thermal decay for different capping layers have been analyzed and discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Low power zinc-oxide based charge trapping memory with embedded silicon nanoparticles via poole-frenkel hole emission

A low power zinc-oxide (ZnO) charge trapping memory with embedded silicon (Si) nanoparticles is demonstrated. The charge trapping layer is formed by spin coating 2 nm silicon nanoparticles between Atomic Layer Deposited ZnO steps. The threshold voltage shift (ΔV{sub t}) vs. programming voltage is studied with and without the silicon nanoparticles. Applying −1 V for 5 s at the gate of the memory with nanoparticles results in a ΔV{sub t} of 3.4 V, and the memory window can be up to 8 V with an excellent retention characteristic (>10 yr). Without nanoparticles, at −1 V programming voltage, the ΔV{sub t} is negligible. In order to get ΔV{sub t} of 3.4 V without nanoparticles, programming voltage in excess of 10 V is required. The negative voltage on the gate programs the memory indicating that holes are being trapped in the charge trapping layer. In addition, at 1 V the electric field across the 3.6 nm tunnel oxide is calculated to be 0.36 MV/cm, which is too small for significant tunneling. Moreover, the ΔV{sub t} vs. electric field across the tunnel oxide shows square root dependence at low fields (E < 1 MV/cm) and a square dependence at higher fields (E > 2.7 MV/cm). This indicates that Poole-Frenkel Effect is the main mechanism for holes emission at low fields and Phonon Assisted Tunneling at higher fields.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2014

Phosphorus doping of Si nanocrystals embedded in silicon oxynitride determined by atom probe tomography

Silicon nanocrystals (SiNCs) embedded in a silicon oxide matrix were studied by 3D atom probe tomography (APT). The distribution of the SiNC diameter was found to have a mean value of 3.7 ± 0.8 nm. The elemental composition of these particles was determined by employing two different approaches: (i) The proximity histogram method and (ii) a cluster identification algorithm based on maximum-atom separations. Both approaches give very similar values in terms of the amount of P, O, and Si within the SiNCs: the mean atomic concentrations are c{sub P} = 0.77% ± 0.4%, c{sub O} = 12.3% ± 2.1%, and c{sub Si} = 85.3% ± 2.1%. A detailed cluster analysis implies that, on average, a 4.5-nm SiNC would contain around 30 P atoms, whereas a 2.0-nm SiNC would contain only around 3 P atoms. Radial concentration profiles obtained for these SiNCs indicate that the P content is inhomogeneous and possibly enhanced at the boundary as compared to the interior of the NCs. About 20% of the P atoms are found to be incorporated into the SiNCs, whereas roughly 30% are trapped within the interfacial layer (with a thickness of ∼ 0.8 nm); the remainder resides in the surrounding matrix. Cluster-size dependent P concentrations support the view of self-purification in the Si nanostructures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Performance analysis of boron nitride embedded armchair graphene nanoribbon metal–oxide–semiconductor field effect transistor with Stone Wales defects

We study the performance of a hybrid Graphene-Boron Nitride armchair nanoribbon (a-GNR-BN) n-MOSFET at its ballistic transport limit. We consider three geometric configurations 3p, 3p + 1, and 3p + 2 of a-GNR-BN with BN atoms embedded on either side (2, 4, and 6 BN) on the GNR. Material properties like band gap, effective mass, and density of states of these H-passivated structures are evaluated using the Density Functional Theory. Using these material parameters, self-consistent Poisson-Schrodinger simulations are carried out under the Non Equilibrium Green's Function formalism to calculate the ballistic n-MOSFET device characteristics. For a hybrid nanoribbon of width ∼5 nm, the simulated ON current is found to be in the range of 265 μA–280 μA with an ON/OFF ratio 7.1 × 10{sup 6}–7.4 × 10{sup 6} for a V{sub DD} = 0.68 V corresponding to 10 nm technology node. We further study the impact of randomly distributed Stone Wales (SW) defects in these hybrid structures and only 2.5% degradation of ON current is observed for SW defect density of 3.18%.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗