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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 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Raman vibrational spectra of bulk to monolayer Re S 2 with lower symmetry

Lattice structure and symmetry of two-dimensional (2D) layered materials are of key importance to their fundamental mechanical, thermal, electronic and optical properties. Raman spectroscopy, as a convenient and nondestructive tool, however has its limitations on identifying all symmetry allowing Raman modes and determining the corresponding crystal structure of 2D layered materials with high symmetry like graphene and MoS 2 . Due to lower structural symmetry and extraordinary weak interlayer coupling of ReS 2 , we successfully identified all 18 first-order Raman active modes for bulk and monolayer ReS 2 . Without van der Waals (vdW) correction, our local density approximation (LDA) calculations successfully reproduce all the Raman modes. Our calculations also suggest no surface reconstruction effect and the absence of low frequency rigid-layer Raman modes below 100 cm -1 . As a result, combining with Raman and LDA thus provides a general approach for studying the vibrational and structural properties of 2D layered materials with lower symmetry.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Side-illuminated tip-enhanced Raman study of edge phonon in graphene at the electrical breakdown limit

Nanoscale integration of graphene into a circuit requires a stable performance under high current density. However, the effects of the current density that approach the electronic breakdown limit of graphene are not well understood. We explored the effects of a high current density, close to the electronic breakdown limit of 10 A/cm (∼3.0 × 10{sup 8 }A/cm{sup 2}), on graphene, using tip-enhanced Raman scattering. The results showed that the high current density induces Raman bands at 1456 and 1530 cm{sup −1}, which were assigned to edge-phonon modes originating from zigzag and armchair edges. This led us to conclude that C–C bonds are cleaved due to the high current density, leaving edge structures behind, which were detected through the observation of localized phonons.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

High degree of molecular orientation by a combination of THz and femtosecond laser pulses

We propose a method for achieving molecular orientation by two-step excitation with intense femtosecond laser and terahertz (THz) pulses. First, the femtosecond laser pulse induces off-resonant impulsive Raman excitation to create rotational wave packets. Next, a delayed intense THz pulse effectively induces resonant dipole transition between neighboring rotational states. By controlling the intensities of both the pulses and the time delay, we can create rotational wave packets consisting of states with different parities in order to achieve a high degree of molecular orientation under a field-free condition. We numerically demonstrate that the highest degree of orientation of >0.8 in HBr molecules is feasible under experimentally available conditions.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2013

Studies of photoconductivity and field effect transistor behavior in examining drift mobility, surface depletion, and transient effects in Si-doped GaN nanowires in vacuum and air

Variable intensity photoconductivity (PC) performed under vacuum at 325 nm was used to estimate drift mobility ({mu}) and density ({sigma}{sub s}) of negative surface charge for c-axis oriented Si-doped GaN nanowires (NWs). In this approach, we assumed that {sigma}{sub s} was responsible for the equilibrium surface band bending ( Empty-Set ) and surface depletion in the absence of illumination. The NWs were grown by molecular beam epitaxy to a length of approximately 10 {mu}m and exhibited negligible taper. The free carrier concentration (N) was separately measured using Raman scattering which yielded N = (2.5 {+-} 0.3) Multiplication-Sign 10{sup 17} cm{sup -3} for the growth batch studied under 325 nm excitation. Saturation of the PC was interpreted as a flatband condition whereby Empty-Set was eliminated via the injection of photogenerated holes. Measurements of dark and saturated photocurrents, N, NW dimensions, and dimensional uncertainties, were used as input to a temperature-dependent cylindrical Poisson equation based model, yielding {sigma}{sub s} in the range of (3.5 to 7.5) Multiplication-Sign 10{sup 11} cm{sup -2} and {mu} in the range of (850 to 2100) cm{sup 2}/(V s) across the (75 to 194) nm span of individual NW diameters examined. Data illustrating the spectral dependence and polarization dependence of the PC are also presented. Back-gating these devices, and devices from other growth batches, as field effect transistors (FETs) was found to not be a reliable means to estimate transport parameters (e.g., {mu} and {sigma}{sub s}) due to long-term current drift. The current drift was ascribed to screening of the FET back gate by injected positive charge. We describe how these gate charging effects can be exploited as a means to hasten the otherwise long recovery time of NW devices used as photoconductive detectors. Additionally, we present data illustrating comparative drift effects under vacuum, room air, and dry air for both back-gated NW FETs and top-gated NW MESFETs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Effects of crystallization on micro-mechanical behavior of polyethylene nanocomposites using Raman spectroscopy

Recent work has shown that nanoparticles can be ordered in semicrystalline polymers by controlling the crystallization rate, specifically by forcing them to migrate to the amorphous regions of the lamellar morphology. Here, we study the micromechanical behavior of neat polyethylene and silica/polyethylene nanocomposites filled with 15 nm brush-modified silica in the quenched and slow-crystallized organized state. The molecular response to loading in tension was monitored with Raman spectroscopy using the peaks associated with crystalline and amorphous regions. The addition of nanofillers dramatically reduced the shift in the amorphous peaks, indicating that in addition to carrying some load, the brush-modified nanoparticles may be acting as tie molecules that restrict amorphous deformation. The higher degree of lamellar organization and the organization of the nanoparticles also impacted the crystalline peak shifts, but more subtly.

Polyethylene↗
DOE OSTI2014

Highly reproducible and reliable metal/graphene contact by ultraviolet-ozone treatment

Resist residue from the device fabrication process is a significant source of contamination at the metal/graphene contact interface. Ultraviolet Ozone (UVO) treatment is proven here, by X-ray photoelectron spectroscopy and Raman measurement, to be an effective way of cleaning the metal/graphene interface. Electrical measurements of devices that were fabricated by using UVO treatment of the metal/graphene contact region show that stable and reproducible low resistance metal/graphene contacts are obtained and the electrical properties of the graphene channel remain unaffected.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Noise sources and competition between stimulated Brillouin and Raman scattering: A one-dimensional steady-state approach

A 1D steady-state model is developed to deal with stimulated scattering processes. The volume and boundary noise sources for scattered light are discussed in detail. Our results indicate that the boundary noise sources may play a significant role in estimating the reflectivity of stimulated Brillouin scattering (SBS) and stimulated Raman scattering (SRS). With the capability of our model to deal with broadband scattered light, we find that pump depletion could be the main reason to the anti-correlation between SBS and SRS versus electron density observed in experiments. A simple method is proposed to phenomenologically include the effect of nonlinear saturation mechanisms in our model and reasonable results are obtained.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

A comparative study on the oxidation of two-dimensional Ti 3 C 2 MXene structures in different environments

The oxidation of two-dimensional Ti 3 C 2 MXene structures has been recognized as a promising method for the formation of hybrid structures of carbon supported nanotitania. Here, we studied the oxidation of Ti 3 C 2 MXene structures using reactive force field (ReaxFF) based molecular dynamics simulations. To investigate the effect of oxidizing agent, we used three different environments including dry air (oxygen molecules), wet air (oxygen and water molecules) and hydrogen peroxide (H 2 O 2 molecules). Oxidation simulations were performed at different temperatures of 1000, 1500, 2000, 2500 and 3000 K. We found that by controlling the temperature, carbon supported titania can be formed by diffusion of Ti atoms to the surface of MXene structures during the oxidation. These results were confirmed by the increase in the average bond orders of C–C and Ti–O and decrease in the average bond orders of Ti–C. Moreover, it was revealed that by increasing the temperature, the oxidation rate increases, and the rate depends on the oxidant according to the following order: H 2 O 2 > wet air > dry air. This was validated by heating the MXene in wet air and dry air followed by examining the products using X-ray diffraction and Raman spectroscopy. To investigate the effect of the presence of the oxidant, the MXene structure was also heated under vacuum, and it was found that in this case the MXene structure was converted to cubic TiC. Furthermore, it was indicated that during the heating process of the MXene structure in a vacuum, the average bond orders for C–C, Ti–C and Ti–O do not change significantly due to the lack of oxidants in the environment, leaving room for only topotactic transformation of atoms during the heating. In conclusion, the formation of the TiC structure by heating the MXene in an inert environment was confirmed experimentally as well.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Pressure-induced phase transition on K{sub 2}MoO{sub 4}: A Raman scattering study and ab initio calculations

This work reports high pressure Raman scattering results on dipotassium molybdate (K{sub 2}MoO{sub 4}). The effects of hydrostatic pressure on the vibrational properties of K{sub 2}MoO{sub 4} has been investigated in the pressure range from 0.5 to 7.3 GPa. This study also indicates that K{sub 2}MoO{sub 4} crystals exhibit a pressure-induced first-order phase transition at about 2.2 GPa from monoclinic to an unknown symmetry. Calculaions based on density-functional theory (DFT) unveiled the structural changes undergone by the K{sub 2}MoO{sub 4} system under hydrostatic pressure. The phase transition is connected with the increase of the polyhedral KO{sub 6} distortion due to an increased anionic interaction as volume decrease, therefore leading to tiltings and/or rotations of the MoO{sub 4} tetrahedra. The consequence of such tiltings and/or rotations of the MoO{sub 4} tetrahedra is to increase the disorder of these units. The high-pressure phase transforms directly into the ambient-pressure phase as pressure is released. - Graphical Abstract: Dipotassium molybdate (K{sub 2}MoO{sub 4}) belongs to the class of single molybdates and tungstates with a general composition of the A{sub 2}MO{sub 4} (A=Li, Na, K, Rb, Cs; {Mu}=Mo, W). At room temperature and ambient pressure, the crystal of K{sub 2}MoO{sub 4} is monoclinic and it belongs to the C2/m (C{sub 2h}{sup 3}) space group. This material is attracting a considerable attention due to its interesting structural and thermodynamic properties. This work reports a high pressure study on this system. Highlights: Black-Right-Pointing-Pointer We reports high pressure Raman scattering results on dipotassium molybdate. Black-Right-Pointing-Pointer Our study indicates a pressure-induced first-order phase transition at around 2.16 GPa. Black-Right-Pointing-Pointer DFT calculations indicate that phase transition is connected with the increase of KO{sub 6} distortion. Black-Right-Pointing-Pointer Tiltings and/or rotations of the MoO{sub 4} tetrahedra are related to increased disorder.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Nonlinear kinetic modeling of stimulated Raman scattering in a multidimensional geometry

In this paper, we derive coupled envelope equations modeling the growth of stimulated Raman scattering (SRS) in a multi-dimensional geometry and accounting for nonlinear kinetic effects. In particular, our envelope equations allow for the nonlinear reduction of the Landau damping rate, whose decrease with the plasma wave amplitude depends on the rate of side-loss. Account is also made of the variations in the extent of the plasma wave packet entailed by the collisionless dissipation due to trapping. The dephasing between the electron plasma wave (EPW) and the laser drive, as well as the self-focussing of the plasma wave, both induced by the EPW nonlinear frequency shift, are also included in our envelope equations. These equations are solved in a multi-dimensional geometry using our code dubbed BRAMA, whose predictions regarding the evolution of Raman reflectivity as a function of the laser intensity are compared against previously published particle in cell results, thus illustrating the ability of BRAMA simulations to provide the correct laser threshold intensity for SRS as well as the right order of magnitude of Raman reflectivity above threshold.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

SiO2-TiO2 doped with Er3+/Yb3+/Eu3+ photoluminescent material: A spectroscopy and structural study about potential application for improvement of the efficiency on solar cells

Highlights: • Intense downconversion emission of Eu{sup 3+} under Uv excitation. • Upconversion emission assigned to the Er{sup 3+}/Yb{sup 3+} under 980 laser pump. • Double excitation simultaneous providing emission in visible range. • Potential application on improvement of solar cells. - Abstract: The various synthesis conditions to obtain a material based on SiO{sub 2}-TiO{sub 2} co-doped with Er{sup 3+}/Yb{sup 3+}/Eu{sup 3+} were investigated, searching for those that present the greatest potential to improve the efficiency of solar cells. Conditions adjusted included heat-treatment temperatures, concentrations of matrix, and concentrations of dopants. Raman spectroscopy results demonstrated the effect of the annealing temperatures on the TiO{sub 2} phase transition and the crystalline phase of the materials, which interfere with the photoluminescence of the materials. The band gap of the materials was evaluated by diffuse reflectance and it decreased due to the doping. The materials were able to absorb UV and IR energy and emit in the visible region, verified by the down conversion, up conversion and the double excitation of the materials. The results showed that the materials may be used as a strategy to use a greater portion of the solar spectrum, improving solar cell efficiency.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Brillouin optical reflectometer with a Brillouin active filter

A new scheme of a fibre-optic Brillouin reflectometer is experimentally studied, in which the spectral line of spontaneous Brillouin scattering is selected by an active Brillouin filter represented by the tested fibre itself. To improve the reflectometer characteristics, a cyclic code and Raman amplification of the scattering signal are applied. With an averaging time of 5 min, scanning of 25 km of fibre with a spatial resolution of 4 m and a sampling resolution of 1 m are provided. The root-mean-square deviation in determining the Brillouin frequency is less than 1.1 MHz. The reflectometer sensitivity is evaluated with respect to the temperature changes and mechanical deformation. (paper)

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

Fabrication and characterization of copper oxide (CuO)–gold (Au)–titania (TiO{sub 2}) and copper oxide (CuO)–gold (Au)–indium tin oxide (ITO) nanowire heterostructures

Nanoscale heterostructures composed of standing copper oxide nanowires decorated with Au nanoparticles and shells of titania and indium tin oxide were fabricated. The fabrication process involved surfactant-free and wet-chemical nucleation of gold nanoparticles on copper oxide nanowires followed by a line-of-sight sputtering of titania or indium tin oxide. The heterostructures were characterized using high resolution electron microscopy, diffraction, and energy dispersive spectroscopy. The interfaces, morphologies, crystallinity, phases, and chemical compositions were analyzed. The process of direct nucleation of gold nanoparticles on copper oxide nanoparticles resulted in low energy interface with aligned lattice for both the components. Coatings of polycrystalline titania or amorphous indium tin oxide were deposited on standing copper oxide nanowire–gold nanoparticle heterostructures. Self-shadowing effect due to standing nanowire heterostructures was observed for line-of-sight sputter deposition of titania or indium tin oxide coatings. Finally, the heterostructures were studied using Raman spectroscopy and ultraviolet–visible spectroscopy, including band gap energy analysis. Tailing in the band gap energy at longer wavelengths (or lower energies) was observed for the nanowire heterostructures. - Highlights: • Heterostructures comprised of CuO nanowires coated with Au nanoparticles. • Au nanoparticles exhibited nearly flat and low energy interface with nanowire. • Heterostructures were further sputter-coated with oxide shell of TiO{sub 2} or ITO. • The process resulted in coating of polycrystalline TiO{sub 2} and amorphous ITO shell.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Insights on the influence of surface roughness on photovoltaic properties of state of the art copper indium gallium diselenide thin films solar cells

The influence of Cu(In,Ga)Se{sub 2} (CIGSe) surface roughness on the photovoltaic parameters of state of the art devices is reported, highlighting the importance of the roughness of the as-grown CIGSe absorbers on solar cell efficiencies. As-grown CIGSe surface is progressively smoothed using a chemical etch, and characterized by SEM, AFM, XPS, {mu}-Raman spectroscopy, x-ray diffraction (XRD), and reflectivity. The decrease of roughness has no marked influence on crystal structure and surface composition of the absorber. The main effect is that the total reflectivity of the CIGSe surface increases with decreasing roughness. The samples are processed into solar cells and characterized by current-voltage measurements. While the open circuit voltage (V{sub oc}) and fill factor remain constant, the short circuit current (J{sub sc}) decreases markedly with decreasing roughness, resulting in a reduction of the solar cell efficiency from 14% down to 11%, which exceeds the expected decrease from increased reflectivity. Quantum efficiency and reflectivity measurements on complete cells are performed to analyze those effects. The influence of surface roughness on the theorical effective space charge region and diffusion length is based on a simple theoretical model. This paper discusses the comparison of CIGSe solar cells with n-i-p structures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

A simple approach for the synthesis of Ag-coated Ni@TiO{sub 2} nanocomposites as recyclable photocatalysts and SERS substrate to monitor catalytic degradation of dye molecules

Graphical abstract: - Highlights: • A simple approach was used to synthesize Ag-coated Ni@TiO{sub 2} nanocomposites. • The nanocomposites can be the convenient and effective SERS substrate. • The nanocomposites can be a self-cleaning SERS substrate. • The nanocomposites can monitor the catalytic degradation of dye molecules. - Abstract: In this work, we demonstrate an extremely simple and speedy approach to synthesis Ag-coated Ni@TiO{sub 2} nanocomposites, which can be a convenient and effective substrate for surface enhanced Raman spectroscopy (SERS) observation. Due to possessing the excellent magnetic properties and stable catalytic properties at room temperature, the nanocomposites can clean themselves by photocatalytic degradation of dye molecules under irradiation with UV light into inorganic small molecules for the self-cleaning SERS detection. Furthermore, the nanocomposites can be used as the SERS substrate for monitoring the catalytic degradation of dye molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Hydrothermal Synthesis and Characterization of Novel Brackebuschite-Type Transition Metal Vanadates: Ba 2 M(VO 4 ) 2 (OH), M = V 3+ , Mn 3+ , and Fe 3+ , with Interesting Jahn–Teller and Spin-Liquid Behavior

In a new series of transition metal vanadates, namely, Ba 2 M(VO 4 ) 2 (OH) (M = V 3+ , Mn 3+ , and Fe 3+ ), was synthesized as large single crystals hydrothermally in 5 M NaOH solution at 580 °C and 1 kbar. This new series of compounds is structurally reminiscent of the brackebuschite mineral type. The structure of Ba 2 V(VO 4 ) 2 (OH) is monoclinic in space group P2 1 /m, a = 7.8783(2) Å, b = 6.1369(1) Å, c = 9.1836(2) Å, β = 113.07(3)°, V = 408.51(2) Å 3 . Moreover, the other structures are similar and consist of one-dimensional trans edge-shared distorted octahedral chains running along the b-axis. The vanadate groups bridge across edges of their tetrahedra. Structural analysis of the Ba 2 Mn(VO 4 ) 2 (OH) analogue yielded a new understanding of the Jahn–Teller effect in this structure type. Raman and infrared spectra were investigated to observe the fundamental vanadate and hydroxide vibrational modes. Finally, single-crystal temperature-dependent magnetic studies on Ba 2 V(VO 4 ) 2 (OH) reveal a broad feature over a wide temperature range with maximum at ~100 K indicating that an energy gap could exist between the antiferromagnetic singlet ground state and excited triplet states, making it potentially of interest for quantum magnetism studies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Tailorable stimulated Brillouin scattering in nanoscale silicon waveguides

Nanoscale modal confinement is known to radically enhance the effect of intrinsic Kerr and Raman nonlinearities within nanophotonic silicon waveguides. By contrast, stimulated Brillouin-scattering nonlinearities, which involve coherent coupling between guided photon and phonon modes, are stifled in conventional nanophotonics, preventing the realization of a host of Brillouin-based signal-processing technologies in silicon. Here we demonstrate stimulated Brillouin scattering in silicon waveguides, for the first time, through a new class of hybrid photonic–phononic waveguides. Tailorable travelling-wave forward-stimulated Brillouin scattering is realized—with over 1,000 times larger nonlinearity than reported in previous systems—yielding strong Brillouin coupling to phonons from 1 to 18 GHz. Experiments show that radiation pressures, produced by subwavelength modal confinement, yield enhancement of Brillouin nonlinearity beyond those of material nonlinearity alone. In addition, such enhanced and wideband coherent phonon emission paves the way towards the hybridization of silicon photonics, microelectromechanical systems and CMOS signal-processing technologies on chip

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2025

Comparison of Ce( iv )/Th( iv )-alkynyl complexes and observation of a trans -influence ligand series for Ce( iv )

Organometallic cerium(iv) complexes have been challenging to isolate and characterize due to the strongly oxidizing nature of the cerium(iv) cation. Herein, we report two cerium(iv) alkynyl complexes, [Ce(TriNOx)(C[triple bond, length as m-dash]C-SiMe3)] (1-CeTMS) and [Ce(TriNOx)(C[triple bond, length as m-dash]C-Ph)] (1-CePh) (TriNOx3- = tris(2-tert-butylhydroxylaminato)benzylamine), that include terminal alkyne moieties. The isostructural thorium analogue [Th(TriNOx)(C[triple bond, length as m-dash]C-SiMe3)] (1-ThTMS) was also synthesized and compared with 1-CeTMS in bond distance, 13C-NMR spectra, vibrational spectra and electronic structure. The Ce-C bond distances were 2.501(3) Å for 1-CePh and 2.513(5) Å for 1-CeTMS on the shorter end of the few reported CeIV-C single bonds (2.478(3)-2.705(2) Å), possibly indicating significant Ce 5d- and 4f-orbital involvement. 13C-NMR spectroscopy was also consistent with Ce-C covalency, with significantly deshielded resonances ranging from 185-213 ppm. Such 13C-NMR shifts demonstrate a strong influence from spin-orbit coupling (SOC) effects, corroborated by computational studies. Raman analysis showed ν C[triple bond, length as m-dash]C stretching frequencies of 2000 cm-1 (1-CeTMS) and 2052 cm-1 (1-CePh), indicating the cerium(iv)-alkynyl interaction, compared to the parent HC[triple bond, length as m-dash]CPh (IR = 2105 cm-1 and Raman = 2104 cm-1). L3-edge X-ray absorption measurements revealed a predominant Ce(iv) electronic configuration, and magnetic measurements revealed temperature-independent paramagnetism. Electrochemical studies similarly revealed the electron donating ability of the alkynyl ligands, stronger than either fluoride or imido ligands for the Ce(iv)(TriNOx)-framework, with a cerium(iv/iii) reduction potential of E pc = -1.58 to -1.66 V vs. Fc/Fc+. Evidence for a trans-influence has been observed by evaluating a series including previously reported [CeIV(TriNOx)X]+/0 complexes with axial ligands X = THF, I-, Br-, Cl-, F-, -C[triple bond, length as m-dash]C-Ph, -C[triple bond, length as m-dash]C-SiMe3, -NH(3,5-(CF3)2-Ar), -OSiPh3, -N(M(L))(3,5-(CF3)2-Ar) [M(L) = Li(TMEDA), K(DME)2 or Cs(2,2,2-crypt)]. These data stand in contrast with previous reports of an inverse trans-influence at cerium(iv) and point to differences in involvement of cerium 4f- versus 5d-orbitals in the electronic structures of the complexes.

Yang, Qiaomu↗