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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Preparation and characterization of CNT-CeO{sub 2} nanocomposite

This paper reports decoration of CeO{sub 2} nanoparticles on multi-walled carbon nanotubes through a reflux process in which Ce (NO{sub 3}) {sub 3}·6H{sub 2}O serves as precursor and hydrazine hydrate (N{sub 2}H{sub 4}.H{sub 2}O) as reducing agent. Successful deposition of cubic fluorite CeO{sub 2} nanoparticles onto multi-walled carbon nanotubes has been confirmed by x-ray diffraction (XRD), Raman spectroscopy, field-emission scanning electron microscopy (FE-SEM) and energy dispersive x-ray spectroscopy (EDS). It was found that CeO{sub 2} nanoparticles formed in the presence of CNTs were larger as compared to pure CeO{sub 2} nanoparticles. Raman analysis showed that CeO{sub 2} induced a decrease in the size of the carbon grain in the CNTs. A red shift from 460 cm{sup −1} to 463 cm{sup −1} for F{sub 2g} mode of CeO{sub 2} has also been observed in Raman spectra of CNT- CeO{sub 2} nanocomposite as compared to pure CeO{sub 2}. The CeO{sub 2} coated multi-wall carbon nanotubes (CNT-CeO{sub 2}) nanocomposite would be a promising candidate for practical applications such as catalysis, sensing and power source applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Ab-initio study of encapsulated and functionalized silicon nanotube with a monoatomically thin Cu wire

First principle calculations based on DFT have been performed to study the interaction of monoatomically thin Cu wire with silicon nanotube in armchair configuration having chirality (6, 6) both by placing it inside (encapsulation) and outside (functionalisation) the tube. The lowest energy for positioning monoatomically thin Cu wire inside and outside surfaces of SiNT were found to possess cohesive energies of 4.03 eV and 4.02 eV respectively and hence the stability of both SiNTs is found to be almost same. However, From the electronic band structures study, the conductance in case of SiNT for the encapsulated and functionalized positioning of the Cu wire have been found to be 2G{sub 0} and 4G{sub 0} respectively showing enhanced conductance for the functionalized SiNT.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Spin reorientation in multiferroic spinel Co{sub 0.5}Fe{sub 0.5}Cr{sub 2}O{sub 4} with Mössbauer spectroscopy

We studied the magnetic properties of multiferroic spinel Co{sub 0.5}Fe{sub 0.5}Cr{sub 2}O{sub 4}, especially focusing on the spin-ordering, spin-reorientation, and charge re-distribution effects. From the Rietveld refinement analysis, the crystal structure was identified to be a normal cubic spinel of Fd-3m. Based on the temperature-dependent measurements of the magnetization and magnetic hyperfine field (H{sub hf}), Curie temperature (T{sub C}) of Co{sub 0.5}Fe{sub 0.5}Cr{sub 2}O{sub 4} was determined to be around 86 K where H{sub hf} ≅ 0. From the change of slope in the M-T curve, the conical-spiral magnetic ordering temperature was determined to be 20 K, which coincides with H{sub hf} measurement. Also, we have observed the decrease in the slope of the electric quadrupole splitting (ΔE{sub Q}) curve above 20 K, suggesting that the change in ΔE{sub Q} around T{sub S} is originated from charge redistribution due to the spin-relocation associated with the distortion of each tetrahedral site around Fe{sup 2+} ion above T{sub S}. This indicates that Co{sub 0.5}Fe{sub 0.5}Cr{sub 2}O{sub 4} has the noncollinear conical-spiral spin ordering with incommensurate spin structure below T{sub S}, while above T{sub S}, it has ferrimagnetic spin ordering with commensuration in the collinear state. In addition, the Jahn-teller distortion temperature is measured to be around 155 K, since both ΔE{sub Q} and Δ{sub 1} of {sup 5}T{sub 2g} band decrease rapidly with increasing temperature and disappear around 155 K.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Optical control of charged exciton states in tungsten disulfide

A method is presented for optically preparing WS{sub 2} monolayers to luminescence from only the charged exciton (trion) state–completely suppressing the neutral exciton. When isolating the trion state, we observed changes in the Raman A{sub 1g} intensity and an enhanced feature on the low energy side of the E{sup 1}{sub 2g} peak. Photoluminescence and optical reflectivity measurements confirm the existence of the prepared trion state. This technique also prepares intermediate regimes with controlled luminescence amplitudes of the neutral and charged exciton. This effect is reversible by exposing the sample to air, indicating the change is mitigated by surface interactions with the ambient environment. This method provides a tool to modify optical emission energy and to isolate physical processes in this and other two-dimensional materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

The half-metallicity of LiMgPdSn-type quaternary Heusler alloys FeMnScZ (Z=Al, Ga, In): A first-principle study

Based on the first-principles calculations, quaternary Heusler alloys FeMnScZ (Z=Al, Ga, In) including its phase stability, band gap, the electronic structures and magnetic properties has been studied systematically. We have found that, in terms of the equilibrium lattice constants, FeMnScZ (Z=Al, Ga, In) are half-metallic ferrimagnets, which can sustain the high spin polarization under a very large amount of lattice distortions. The half-metallic band gap in FeMnScZ (Z=Al, Ga, In) alloys originates from the t{sub 1u}-t{sub 2g} splitting instead of the e{sub u}-t{sub 1u} splitting. The total magnetic moments are 3μB per unit cell for FeMnScZ (Z=Al, Ga, In) alloys following the Slater–Pauling rule with the total number of valence electrons minus 18 rather than 24. According to the study, the conclusion can be drawn that all of these compounds which have a negative formation energy are possible to be synthesized experimentally.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Localized states induced by an oxygen vacancy in rutile TiO{sub 2}

Using density functional theory and model Hamiltonian analysis, we investigate the localized states induced by an oxygen vacancy in rutile TiO{sub 2}. We identify two classes of localized states—the hybrid and the polaron. The hybrid state is caused by the orbital overlap between three Ti atoms next to a vacancy and is mainly derived from the Ti e{sub g} orbitals. The polaron state is caused by the local lattice distortion and is mainly composed of one particular t{sub 2g} orbital from a single Ti atom. The first principles calculation shows that the polaron state is energetically favored, and the tight-binding analysis reveals the underlying connection between the bulk band structure and the orbital character of the polaron. The magnetic coupling between two nearby polaron states is found to be ferromagnetic. Using this picture, we analyze the results of recent theoretical calculations and experiments and discuss the connection to vacancies in SrTiO{sub 3}.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Thermal effects on the Raman phonon of few-layer phosphorene

Two-dimensional phosphorene is a promising channel material for next generation transistor applications due to its superior carrier transport property. Here, we report the influence of thermal effects on the Raman phonon of few-layer phosphorene formed on hafnium-dioxide (HfO{sub 2}) high-k dielectric. When annealed at elevated temperatures (up to 200 °C), the phosphorene film was found to exhibit a blue shift in both the out-of-plane (A{sup 1}{sub g}) and in-plane (B{sub 2g} and A{sup 2}{sub g}) phonon modes as a result of compressive strain effect. This is attributed to the out-diffusion of hafnium (Hf) atoms from the underlying HfO{sub 2} dielectric, which compresses the phosphorene in both the zigzag and armchair directions. With a further increase in thermal energy beyond 250 °C, strain relaxation within phosphorene eventually took place. When this happens, the phosphorene was unable to retain its intrinsic crystallinity prior to annealing, as evident from the broadening of full-width at half maximum of the Raman phonon. These results provide an important insight into the impact of thermal effects on the structural integrity of phosphorene when integrated with high-k gate dielectric.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Pulsed cathodoluminescence and Raman spectra of MoS{sub 2} and WS{sub 2} nanocrystals and their combination MoS{sub 2}/WS{sub 2} produced by self-propagating high-temperature synthesis

Molybdenum and tungsten disulfide nanoplates were produced by self-propagating high-temperature synthesis in argon atmosphere. This method provides an easy way to produce MoS{sub 2} and WS{sub 2} from nanoplates up to single- and several layers. The Raman peak intensities corresponding to in-plane E{sup 1}{sub 2g} and out-of-plane A{sub 1g} vibration modes and their shifts strongly depend on the thicknesses of the MoS{sub 2} and WS{sub 2} platelets indicating size-dependent scaling laws and properties. An electron beam irradiation of MoS{sub 2} and WS{sub 2} powders leads to an occurrence of pulsed cathodoluminescence (PCL) spectra at 575 nm (2.15 eV) and 550 nm (2.25 eV) characteristic to their intrinsic band gaps. For the combination of MoS{sub 2} and WS{sub 2} nanopowders, a PCL shoulder at 430 nm (2.88 eV) was observed, which is explained by the radiative electron-hole recombination at the MoS{sub 2}/WS{sub 2} grain boundaries. The luminescence decay kinetics of the MoS{sub 2}/WS{sub 2} nanoplates appears to be slower than for individual MoS{sub 2} and WS{sub 2} platelets due to a spatial separation of electrons and holes at MoS{sub 2}/WS{sub 2} junction resulting in extension of recombination time.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Operational and biological effects zones from base stations of cellular telephony

The possible environmental impacts of cellular base stations are operational and biological. The operational effects comprise Εlectro-Μagnetic Interference (EMI), lightning alterations and aesthetic degradation. Both thermal and non-thermal biological effects depend on the absorption of UHF radiofrequencies used. We measured, calculated and estimated the impact zones. The results are: (a) The lightning lethal zone equal to the antenna height, (b) the EMI impact in a zone up to 40m and (c) the ICNIRP’s limits exceed to a zone of 8∼20m into the antenna’s radiation pattern (for 2G GSM and 3G UMTS station). Finally we conclude the adverse effects must not expected in a zone of more than 150m from the radiated antenna, whereas, there is possibility of stochastic effects in intermediate distances (20/40-150m).

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

DSC and optical studies on BaO-Li{sub 2}O-B{sub 2}O{sub 3}-CuO glass system

Glasses with composition 15BaO-25Li{sub 2}O-(60-x)B{sub 2}O{sub 3} -xCuO (x= 0, 0.2, 0.4, 0.6, 0.8 and 1 mol%) were prepared by the conventional melt quenching technique. These glasses were characterized using X-ray diffraction (XRD), differential scanning calorimetry (DSC) and density measurements. Optical absorption studies were carried out as a function of copper ion concentration. The optical absorption spectra of studied glasses containing copper oxide exhibit a single broad band around 761nm which has been assigned to the 2B{sub 1g}→2B{sub 2g} transition. From these studies, the variations in the values of glass transition temperature (T{sub g}) have been observed. The fundamental absorption edge has been determined from the optical absorption spectra. The values of optical band gap and Urbach energy were determined with increase in concentration of CuO. The variations in density, glass transition temperature, optical band gap and Urbach energy with CuO content have been discussed in terms of changes in the glass structure. The analysis of these results indicated that copper ions mostly exist in Cu{sup 2+} state in these glasses when the concentration of CuO ≤ 0.8 mol% and above this concentration copper ions seem to subsist in Cu{sup 1+} state.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Effect of annealing temperature on the structural and optical properties of CeO{sub 2}:Ni thin films

High quality Ni-doped CeO{sub 2} (CeO{sub 2}:Ni) thin films were deposited on glass substrates at room temperature by using radio frequency magnetron sputtering. The effect of annealing temperature on structural and optical properties of the CeO{sub 2}:Ni films was investigated. The structural, optical and vibrational properties of the films were determined using X-ray diffraction (XRD), photoluminescence spectrometer (PL) and Raman spectrometer. It was found that the as-deposited film has a fluorite cubic structure. By increasing annealing temperature from 100°C to 300°C, the crystalline quality of the thin films could be improved. The UV and visible band emissions were observed in the photoluminescence spectra, due to exciton, defect related emissions respectively. The micro-Raman results show the characteristic peak of CeO{sub 2} F{sub 2g} at 465 cm{sup −1} and 2L0 at 1142 cm{sup −1}. Defect peaks like D and 0 bands were observed at 641 cm{sup −1} and 548 cm{sup −1} respectively. It is found from the spectra that the peak intensity of the films increased with increase of annealing temperature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Microwave assisted synthesis, spectral, magnetic and bioevolution of few Mn (II)-amide complexes

The importance and versatility of amide group containing ligands have promoted the selection of this class of ligands and their complexes for the study. The present work describes the synthesis, spectral and biological investigations on the complexes of amides derived from heterocyclic amines with Mn (II) ions. Four ligands derived 2-aminopyridine and their complexes with Mn (II) have been synthesized. A method for the synthesis of complexes has been developed by the use of microwave irradiation which is in agreement to Green chemistry approach. The complexes have been characterized on the basis of elemental analysis, infrared, electronic, ESR spectra and magnetic susceptibility studies. The diffuse reflectance spectrum of the complexes show bands in the region 20,000 cm{sup −1} to 26,000 cm{sup −1} assignable to {sup 6}A{sub 1g} → {sup 4}T{sub 2g} and {sup 6}A{sub 1g} → {sup 4}E{sub 1g} transitions. These are also typical of tetrahedral environment around the manganese. The magnetic moment (5.80 BM) of the complex indicates high spin tetrahedral environment. The microwave method of synthesis of complexes have been found easier, convenient and ecofriendly. Antimicrobial activities of compounds were also carried out against bacteria and fungi. Further minimal inhibitory concentration (MIC) was also determined for each compound.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Microwave irradiation induced band gap tuning of MoS{sub 2}-TiO{sub 2} nanocomposites

The MoS{sub 2}-TiO{sub 2} nanocomposites have been synthesized by sol-gel method and characterized by different microscopic and spectroscopic techniques. The crystallinity of these nanocomposites has been confirmed by X-ray diffraction (XRD) analysis. The Raman spectrum of MoS{sub 2}-TiO{sub 2} nanocomposites consists of three distinct peaks (E{sup 1} {sub g}, E{sup 1} {sub 2g} and A{sub 1g}) which are associated with TiO{sub 2} and MoS{sub 2}. The morphological study is carried out by scanning electron microscope. The effect of microwave irradiation on the band gap of MoS{sub 2}-TiO{sub 2} nanocomposites has been investigated; it is observed that the microwave irradiation causes decrease in the band gap of MoS{sub 2}-TiO{sub 2} nanocomposites. The microwave treated MoS{sub 2}-TiO{sub 2} thin films offers a novel process route in treating thin films for commercial applications.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2016

Structural, electronic and magnetic properties of Au-based monolayer derivatives in honeycomb structure

We present electronic properties of atomic layer of Au, Au{sub 2}-N, Au{sub 2}-O and Au{sub 2}-F in graphene-like structure within the framework of density functional theory (DFT). The lattice constant of derived monolayers are found to be higher than the pristine Au monolayer. Au monolayer is metallic in nature with quantum ballistic conductance calculated as 4G{sub 0}. Similarly, Au{sub 2}-N and Au{sub 2}-F monolayers show 4G{sub 0} and 2G{sub 0} quantum conductance respectively while semiconducting nature with calculated band gap of 0.28 eV has been observed for Au{sub 2}-O monolayer. Most interestingly, half metalicity has been predicted for Au{sub 2}-N and Au{sub 2}-F monolayers. Our findings may have importance for the application of these monolayers in nanoelectronic and spintronics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Stability, structural and electronic properties of benzene molecule adsorbed on free standing Au layer

We report stability and electronic properties of benzene molecule adsorbed on the Au atomic layer within the framework of density function theory (DFT). Horizontal configuration of benzene on the top site of Au monolayer prefers energetically over other studied configurations. On the adsorption of benzene, the ballistic conductance of Au monolayer is found to decrease from 4G{sub 0} to 2G{sub 0} suggesting its applications for the fabrications of organic sensor devices based on the Au atomic layers.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2016

Optical studies of the uniaxial stress-induced orbital alignment of the Cr{sup 2+} centers in KZnF{sub 3} single crystal

Observation of an intense optical linear dichroism arising in cubic KZnF{sub 3}:Cr crystal at low temperatures under uniaxial stress applied along the four-fold axis is reported. Dichroism occurs in the range of the wide vibronic absorption band corresponding to {sup 5}E{sub g} → {sup 5}T{sub 2g} transition of the Cr{sup 2+} ions. Strain dependences of the dichroism value were studied at the temperatures of 2.0 K, 4.2 K, and 77 K. We associate our observations with the Jahn-Teller effect in the {sup 5}E{sub g} ground state of the Cr{sup 2+} ion. The model is proposed based on a redistribution of the centers between the minima of the E⨂e problem adiabatic potential that become inequivalent under uniaxial stress applied along the four-fold axis of the crystal. It is shown that random strains in the sample have to be taken into account to achieve the quantitative agreement of the model predictions with experimental data. It is found that random strains in the studied sample originate predominantly from point defects. Obtained parameter values are inversion splitting δ = 9.2 ± 1.6 cm{sup −1}, electron-strain coupling constant qV{sub ES} = 16 500 ± 600 cm{sup −1}, width of the random strain distribution w = (6.9 ± 0.5) ⋅ 10{sup −5}. It is shown also that the minima of the [CrF{sub 6}]{sup 4−} cluster adiabatic potential correspond to the elongated along the four-fold axes configurations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Ultrafast photodynamics of pyrazine in the vacuum ultraviolet region studied by time-resolved photoelectron imaging using 7.8-eV pulses

The ultrafast electronic dynamics of pyrazine (C{sub 4}N{sub 2}H{sub 4}) were studied by time-resolved photoelectron imaging (TRPEI) using the third (3ω, 4.7 eV) and fifth harmonics (5ω, 7.8 eV) of a femtosecond Ti:sapphire laser (ω). Although the photoionization signals due to the 5ω − 3ω and 3ω − 5ω pulse sequences overlapped near the time origin, we have successfully extracted their individual TRPEI signals using least squares fitting of the observed electron kinetic energy distributions. When the 5ω pulses preceded the 3ω pulses, the 5ω pulses predominantly excited the S{sub 4} (ππ{sup *}, {sup 1}B{sub 1u}+{sup 1}B{sub 2u}) state. The photoionization signal from the S{sub 4} state generated by the time-delayed 3ω pulses was dominated by the D{sub 3}({sup 2}B{sub 2g})←S{sub 4} photoionization process and exhibited a broad electron kinetic energy distribution, which rapidly downshifted in energy within 100 fs. Also observed were the photoionization signals for the 3s, 3p{sub z}, and 3p{sub y} members of the Rydberg series converging to D{sub 0}({sup 2}A{sub g}). The Rydberg signals appeared immediately within our instrumental time resolution of 27 fs, indicating that these states are directly photoexcited from the ground state or populated from S{sub 4} within 27 fs. The 3s, 3p{sub z}, and 3p{sub y} states exhibited single exponential decay with lifetimes of 94 ± 2, 89 ± 2, and 58 ± 1 fs, respectively. With the reverse pulse sequence of 3ω − 5ω, the ultrafast internal conversion (IC) from S{sub 2}(ππ{sup *}) to S{sub 1}(nπ{sup *}) was observed. The decay associated spectrum of S{sub 2} exhibited multiple bands ascribed to D{sub 0}, D{sub 1}, and D{sub 3}, in agreement with the 3ω-pump and 6ω-probe experiment described in our preceding paper [T. Horio et al., J. Chem. Phys. 145, 044306 (2016)]. The electron kinetic energy and angular distributions from S{sub 1} populated by IC from S{sub 2} are also discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Determination of band offsets at GaN/single-layer MoS{sub 2} heterojunction

We report the band alignment parameters of the GaN/single-layer (SL) MoS{sub 2} heterostructure where the GaN thin layer is grown by molecular beam epitaxy on CVD deposited SL-MoS{sub 2}/c-sapphire. We confirm that the MoS{sub 2} is an SL by measuring the separation and position of room temperature micro-Raman E{sup 1}{sub 2g} and A{sup 1}{sub g} modes, absorbance, and micro-photoluminescence bandgap studies. This is in good agreement with HRTEM cross-sectional analysis. The determination of band offset parameters at the GaN/SL-MoS{sub 2} heterojunction is carried out by high-resolution X-ray photoelectron spectroscopy accompanying with electronic bandgap values of SL-MoS{sub 2} and GaN. The valence band and conduction band offset values are, respectively, measured to be 1.86 ± 0.08 and 0.56 ± 0.1 eV with type II band alignment. The determination of these unprecedented band offset parameters opens up a way to integrate 3D group III nitride materials with 2D transition metal dichalcogenide layers for designing and modeling of their heterojunction based electronic and photonic devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗