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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 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Probing the Charge Storage Mechanism of a Pseudocapacitive MnO 2 Electrode Using in Operando Raman Spectroscopy

Although manganese oxide (MnO 2 ) has been extensively studied as an electrode material for pseudocapacitors, a clear understanding of its charge storage mechanism is still lacking. Here we report our findings in probing the structural changes of a thin-film model MnO 2 electrode during cycling using in operando Raman spectroscopy. The spectral features (e.g., band position, intensity, and width) are correlated quantitatively with the size (Li + , Na + , and K + ) of cations in different electrolytes and with the degree of discharge to gain better understanding of the cation-incorporation mechanism into the interlayers of pseudocapacitive MnO 2 . Also, theoretical calculations of phonon energy associated with the models of interlayer cation-incorporated MnO 2 agree with the experimental observations of cation-size effect on the positions of Raman bands. Additionally, the cation-size effects on spectral features at different potentials of MnO 2 electrode are correlated quantitatively with the amount of charge stored in the MnO 2 electrode. The understanding of the structural changes associated with charge storage gained from Raman spectroscopy provides valuable insights into the cation-size effects on the electrochemical performances of the MnO 2 electrode.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Spectroscopic studies of silver boro tellurite glasses

The FTIR absorption and Raman scattering studies were used to obtain the structural information of AgI−Ag{sub 2}O−[(1−x)B{sub 2}O{sub 3}−xTeO{sub 2}] (x=0 to 1 mol% in steps of 0.2) glasses. The glassy nature of the compounds has been confirmed by X-ray diffraction. FTIR and Raman spectra were recorded for all samples at room temperature. FTIR spectra which provides the information about the change in bond structure of the glasses. Raman spectra provide the effect of TeO{sub 2} on SBT glass system is that as increasing the concentration of TeO{sub 2} the band intensity at 707 cm{sup −1} increase.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Global reaction route mapping of isomerization pathways of exotic C{sub 6}H molecular species

C{sub 6}H radical is known to exist in the astrophysical environment in linear form; however, it may originate from nonlinear isomeric forms. Potential energy surface of C{sub 6}H is explored to search isomers of C{sub 6}H and transition states connecting them. This work reports first-ever identification of reaction pathways for isomerization of C{sub 6}H. The reaction route search is performed through global reaction route mapping method, which utilizes an uphill walking technique based on an anharmonic downward distortion following approach to search intermediates and transition states. The computations performed at the CASSCF/aug-cc-pVTZ, CCSD(T)/6-311++G(d,p)//DFT/B3LYP/6-311++G(d,p), and DFT/B3LYP/aug-cc-pVTZ levels of the theory identified 14 isomers (including 8 new isomeric forms of C{sub 6}H) and 28 transition states. Most of the identified isomers are found to have significant multireference character. The kinetic stability and natural bond orbital analysis of the identified isomers is also investigated. The isomeric forms are further characterized using spectral analysis involving rotational constants, vibrational frequencies, and Raman scattering activities as well as analyzing the effect of isotopic substitution of hydrogen on the spectral features. This study proposes that the linear-C{sub 6}H can readily isomerize to a six-member ring isomer.

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

Si/ZnO nanorods/Ag/AZO structures as promising photovoltaic plasmonic cells

The test structures for photovoltaic (PV) applications based on zinc oxide nanorods (NRs) that were grown using a low-temperature hydrothermal method on p-type silicon substrates (100) covered with Ag nanoparticles (NPs) were studied. The NPs of three different diameters, i.e., 5–10 nm, 20-30 nm, and 50–60 nm, were deposited using a sputtering method. The morphology and crystallinity of the structures were confirmed by scanning electron microscopy and Raman spectroscopy. It was found that the nanorods have a hexagonal wurtzite structure. An analysis of the Raman and photoluminescence spectra permitted the identification of the surface modes at 476 cm{sup −1} and 561 cm{sup −1}. The presence of these modes is evidence of nanorods oriented along the wurtzite c-axis. The NRs with Ag NPs were covered with a ZnO:Al (AZO) layer that was grown using the low-temperature atomic layer deposition technique. The AZO layer served as a transparent ohmic contact to the ZnO nanorods. The applicability of the AZO layer for this purpose and the influence of the Ag nanoparticles on the effectiveness of light acquisition by such prepared PV cells were checked by reflectance and transmittance measurements of the AZO/glass and AZO/NPs/glass reference structures. Based on these studies, the high-energy transmittance edge was assigned to the ZnO energy gap, although it is blueshifted with respect to the bulk ZnO energy gap because of Al doping. It was also shown that the most optimal PV performance is obtained from a structure containing Ag nanoparticles with a diameter of 20–30 nm. This result is confirmed by the current-voltage measurements performed with 1-sun illumination. The structures show a plasmonic effect within the short wavelength range: the PV response for the structure with Ag nanoparticles is twice that of the structure without the nanoparticles. However, the influence of the Ag nanoparticle diameters on the plasmonic effect is ambiguous.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2016

Study of the structures of cleaved cross sections by Raman spectroscopy

Scanning confocal Raman spectroscopy is used to study the crystal structure of GaAs irradiated with Mn{sup +} ions with subsequent pulse laser annealing. The scanning of cleaved cross sections of samples shows that the structure completely recovers over the depth of implantation after the annealing. Scattering in the coupled phonon–plasmon mode is revealed, which is indicative of electrical activation of the impurity at Mn doses above 1 × 10{sup 16} cm{sup –2}. The study shows the possibilities of using scanning confocal Raman spectroscopy in investigations of cleaved cross sections of structures. Using a test structure with a single δ-doped C layer, we show that the lateral resolution of the technique is 300 nm.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Microscopic Measurements of Electrical Potential in Hydrogenated Nanocrystalline Silicon Solar Cells: Preprint

We report on a direct measurement of electrical potential and field profiles across the n-i-p junction of hydrogenated nanocrystalline silicon (nc-Si:H) solar cells, using the nanometer-resolution potential imaging technique of scanning Kelvin probe force microscopy (SKPFM). It was observed that the electric field is nonuniform across the i layer. It is much higher in the p/i region than in themiddle and the n/i region, illustrating that the i layer is actually slightly n-type. A measurement on a nc-Si:H cell with a higher oxygen impurity concentration shows that the nonuniformity of the electric field is much more pronounced than in samples having a lower O impurity, indicating that O is an electron donor in nc-Si:H materials. This nonuniform distribution of electric field implies amixture of diffusion and drift of carrier transport in the nc-Si:H solar cells. The composition and structure of these nc-Si:H cells were further investigated by using secondary-ion mass spectrometry and Raman spectroscopy, respectively. The effects of impurity and structural properties on the electrical potential distribution and solar cell performance are discussed.

14 SOLAR ENERGY↗
DOE OSTI2013

Weak ferromagnetic behavior of BiFeO{sub 3} at low temperature

Polycrystalline BiFeO{sub 3}, having a spherical shape with a diameter of about 78 {mu}m, has been synthesized by low-temperature hydrothermal method. The observed Raman and x-ray photo electron spectroscopy (XPS) spectra of the sample show the spectra of typical single-phased BiFeO{sub 3}, and the x-ray diffractometry (XRD) measurement further confirmed that the synthesized sample is single phase. The value of isomer shift from Moessbauer analysis indicates the Fe{sup 3+} ionic state without Fe{sup 2+} ionic state as observed from XPS measurement. The experimentally measured M-H curves show antiferromagnetic behavior at 295 K and weak ferromagnetic behavior at 4.2 K. The appearance of two different magnetic behaviors is due to the fact that the antiferromagnetic coupling becomes weak because of the presence of two distorted octahedral sites. Since the effect of the lattice distortion strongly depends on the thermal agitation effect, the weak ferromagnetic behavior can be observed only at 4.2 K. The detailed Moessbauer spectra analysis result confirms the existence of two distortion octahedral sites, which is in an agreement with XRD results.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Enhanced organic photovoltaic properties via structural modifications in PEDOT:PSS due to graphene oxide doping

Highlights: • Graphene oxide(GO) blended with PEDOT:PSS is used as HTL for PTB7:PCBM BHJ solar cells. • Increase in conductivity due to structural alterations in PEDOT:PSS by GO addition. • The structural alterations are reaveled under Raman spectroscopy, XPS and AFM. • PEDOT:PSS changed to extended coil due to addition of GO to PEDOT:PSS. • Enhanced conductivity after GO addition to PEDOT:PSS resulted in enhanced PCE. - Abstract: Poly(3,4-thylenedioxythiophene):poly(styrene sulfonate), PEDOT:PSS is a well-known conductive polymer for hole transport in organic devices, the properties of which can be enhanced by doping. Common dopants are metal oxides and nanoparticles. In this study, addition of graphene oxide (GO) to PEDOT:PSS as a dopant is addressed in organic photovoltaics (OPVs). With GO doping, electrical conductivity and transport properties of PEDOT:PSS increases due to structural alterations in the presence of −COOH and −OH functional groups in GO. These structural alterations have been revealed under detailed study of Raman spectra, X-ray photoelectron spectroscopy (XPS) analysis, Topographical and conductive Atom force microscopy (AFM/C-AFM) mapping. OPVs fabricated using PEDOT:PSS: GO (5:1) as a hole transport layer (HTL) exhibited a power conversion efficiency (PCE) of 7.68%, which was higher than the 7.01% that was obtained for the OPVs using pristine PEDOT:PSS.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Growth and characterization of Cu3SbSe4 thin films through thermally diffusing Sb2Se3 – CuSe by chemical bath deposition (CBD)

Highlights: • Cu{sub 3}SbSe{sub 4} films were formed by chemical bath deposition followed by a heat treatment. • Prepared Cu{sub 3}SbSe{sub 4} thin films have promising properties to absorbing layer in a solar cell or thermoelectric material. • Electrical conductivity values of Cu{sub 3}SbSe{sub 4} are high, considering its manufacturing method and the previous reports in the field. - Abstract: In the present work, Cu{sub 3}SbSe{sub 4} thin films have been successfully synthesized by chemical bath deposition (CBD) involving a sequential deposition of antimony selenide (Sb{sub 2}Se{sub 3}) and copper selenide (CuSe) films and then annealing in a vacuum atmosphere. The influence of CuSe deposition time on the previously deposited Sb{sub 2}Se{sub 3} films was investigated to obtain the ternary phase. A study of the structural, morphological, optical and electrical properties of these films was carried out using appropriate characterization techniques. X-ray diffraction analysis revealed that the films show a tetragonal crystalline crystalline structure corresponding to the Permingeatite phase (Cu{sub 3}SbSe{sub 4}). The crystal size increases with the CuSe deposition time. It is identified by Raman spectroscopy that at low CuSe deposition times a low concentration of Sb{sub 2}Se{sub 3} coexists in the thin film. The optical band gap energy of these films was evaluated in the range of 0.67–1.18 eV, decreasing by increasing CuSe deposition time. By field-emission scanning electron microscopy (FESEM) a morphological study was carried out, observing that by increasing the deposition time of CuSe there is an increase of agglomerates and decrease the porosity in the samples. An elemental analysis was carried out by energy dispersive X-ray spectroscopy to observe the composition and elemental distribution in the ternary compound. The films showed a p-type electrical conductivity with values between 0.417 and 55.55 (Ω cm{sup −1}). The mobility and carrier density were performed by Hall Effect and Thermoelectric measurements observing a slight increase in the values by increasing the time of CuSe deposition. All results obtained for thin films of Cu{sub 3}SbSe{sub 4} suggest that it could be used as an absorber material in a solar cell or thermoelectric material.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Extreme Spectroscopy: In situ nuclear materials behavior from optical data

In the nuclear industry, materials are regularly exposed to high temperature or/and irradiation and a better knowledge and understanding of their behavior under such extreme conditions is a key-point for improvements and further developments. Nowadays, Raman spectroscopy begins to be well known as a promising technique in the post mortem and remote characterization of nuclear materials exposed to extreme conditions. On this topic, at ANIMMA 2013 conference, we have presented some results about its implementation in the study of model or real nuclear fuel. However, the strength of Raman spectroscopy as in situ characterization tool is mainly its ability to be implemented remotely through optical fibers. Aware of this, implementation of other optical techniques can be considered in order to gain information not only on the structural dynamics of materials but also on the electronic charge carrier populations. In this paper, we propose to present our last advances in Raman characterization of nuclear materials and enlarge to the in situ use of complementary optical spectroscopies. Emphasis will be made on the information that can be gained to the behavior of the model fuel depleted UO{sub 2} under extreme conditions of high temperature and ionic irradiation: - In Situ Raman identification of the radiolysis alteration products of UO{sub 2} in contact with water under ionic irradiation. - In Situ Raman recording of the damaged dynamic of UO{sub 2} under inert atmosphere. - In Situ Raman and photo-luminescence study of virgin and damaged UO2 at high temperature. - In Situ study of electronic charge carriers' behavior in U{sub x}Th{sub 1-x}O{sub 2} solid solutions by mean of Iono- and Thermo- luminescence under and post- ionic irradiation. (authors)

36 MATERIALS SCIENCE↗
DOE OSTI2018

DOE ASR Final Report on “Use of ARM Observations to Investigate the Role of Tropical Radiative Processes and Cloud Radiative Effects in Climate Simulations”

The overall objective of this ASR funded project is to investigate the role of cloud radiative effects, especially those associated with tropical thin cirrus clouds in the tropical tropopause layer, by analyzing the ARM observations combined with numerical models. In particular, we have processed and analyzed the observations from the Raman lidar at the ARM SGP and TWP sites. In the tenure of the project (8/15/2013 – 8/14/2016 and with a no-cost extension to 8/14/2017), we have been concentrating on (i) developing an automated feature detection scheme of clouds and aerosols for the ARM Raman lidar; (ii) developing an automated retrieval of cloud and aerosol extinctions for the ARM Raman lidar; (iii) investigating cloud radiative effects based on the observations on the simulated temperatures in the tropical tropopause layer using a radiative-convective model; and (iv) examining the effect of changes of atmospheric composition on the tropical lower-stratospheric temperatures. In addition, we have examined the biases in the CALIPSO-inferred aerosol direct radiative effects using ground-based Raman lidars at the ARM SGP and TWP sites, and estimated the impact of lidar detection sensitivity on assessing global aerosol direct radiative effects. We have also investigated the diurnal cycle of clouds and precipitation at the ARM site using the cloud radar observations along with simulations from the multiscale modeling framework. The main results of our research efforts are reported in the six referred journal publications that acknowledge the DOE Grant DE-SC0010557.

47 OTHER INSTRUMENTATION↗
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 OSTI2015

Imposed magnetic field and hot electron propagation in inertial fusion hohlraums

The effects of an imposed, axial magnetic field $B_{z0}$ on hydrodynamics and energetic electrons in inertial confinement fusion indirect-drive hohlraums are studied. We present simulations from the radiation-hydrodynamics code HYDRA of a low-adiabat ignition design for the National Ignition Facility, with and without $B_{z0}=70~\text{T}$. The field’s main hydrodynamic effect is to significantly reduce electron thermal conduction perpendicular to the field. This results in hotter and less dense plasma on the equator between the capsule and hohlraum wall. The inner laser beams experience less inverse bremsstrahlung absorption before reaching the wall. The X-ray drive is thus stronger from the equator with the imposed field. We study superthermal, or ‘hot’, electron dynamics with the particle-in-cell code ZUMA, using plasma conditions from HYDRA. During the early-time laser picket, hot electrons based on two-plasmon decay in the laser entrance hole (Regan et al., Phys. Plasmas, vol. 17(2), 2010, 020703) are guided to the capsule by a 70 T field. Twelve times more energy deposits in the deuterium–tritium fuel. For plasma conditions early in peak laser power, we present mono-energetic test-case studies with ZUMA as well as sources based on inner-beam stimulated Raman scattering. Furthermore, the effect of the field on deuterium–tritium deposition depends strongly on the source location, namely whether hot electrons are generated on field lines that connect to the capsule.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2011

Quantifying pulsed laser induced damage to graphene

As an emerging optical material, graphene's ultrafast dynamics are often probed using pulsed lasers yet the region in which optical damage takes place is largely uncharted. Here, femtosecond laser pulses induced localized damage in single-layer graphene on sapphire. Raman spatial mapping, SEM, and AFM microscopy quantified the damage. The resulting size of the damaged area has a linear correlation with the optical fluence. These results demonstrate local modification of sp{sup 2}-carbon bonding structures with optical pulse fluences as low as 14 mJ/cm{sup 2}, an order-of-magnitude lower than measured and theoretical ablation thresholds.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Stochastic Liouville equations for femtosecond stimulated Raman spectroscopy

Electron and vibrational dynamics of molecules are commonly studied by subjecting them to two interactions with a fast actinic pulse that prepares them in a nonstationary state and after a variable delay period T, probing them with a Raman process induced by a combination of a broadband and a narrowband pulse. This technique, known as femtosecond stimulated Raman spectroscopy (FSRS), can effectively probe time resolved vibrational resonances. We show how FSRS signals can be modeled and interpreted using the stochastic Liouville equations (SLE), originally developed for NMR lineshapes. The SLE provide a convenient simulation protocol that can describe complex dynamics caused by coupling to collective bath coordinates at much lower cost than a full dynamical simulation. The origin of the dispersive features that appear when there is no separation of timescales between vibrational variations and the dephasing time is clarified.

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

Robust topological surface state in Kondo insulator SmB{sub 6} thin films

Fabrication of smooth thin films of topological insulators with true insulating bulk are extremely important for utilizing their novel properties in quantum and spintronic devices. Here, we report the growth of crystalline thin films of SmB{sub 6}, a topological Kondo insulator with true insulating bulk, by co-sputtering both SmB{sub 6} and B targets. X-ray diffraction, Raman spectroscopy, and transmission electron microscopy indicate films that are polycrystalline with a (001) preferred orientation. When cooling down, resistivity ρ shows an increase around 50 K and saturation below 10 K, consistent with the opening of the hybridization gap and surface dominated transport, respectively. The ratio ρ{sub 2K}/ρ{sub 300K} is only about two, much smaller than that of bulk, which indicates a much larger surface-to-bulk ratio. Point contact spectroscopy using a superconductor tip on SmB{sub 6} films shows both a Kondo Fano resonance and Andeev reflection, indicating an insulating Kondo lattice with metallic surface states.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Raman Scattering of Light by Quantum Rings in a Magnetic Field

The effect of the Coulomb interaction in the intermediate state on the inelastic resonant process of light scattering by electrons in quantum rings in a magnetic field normal to the ring plane is investigated theoretically. By way of examples, one- and two-electron quantum rings are considered.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

A spectroscopic, structural, and computational study of Ag–oxo interactions in Ag + /UO 2 2+ complexes

For this work, twelve novel Ag + /UO 2 2+ heterometallic complexes have been prepared and characterized via structural, spectroscopic, and computational methods to probe the effects of Ag–oxo interactions on bonding and photophysical properties of the uranyl cation. Structural characterization reveals Ag–oxo interaction distances ranging from 2.475(3) Å to 4.287(4) Å. These interactions were probed using luminescence and Raman spectroscopy which displayed little effect on the luminescence intensity and the energy of the Raman active U═O symmetric stretch peak as compared to previously reported Pb–oxo interactions. Computational efforts via density functional theory-based natural bond orbital analysis revealed that the highest stabilization energy associated with the Ag–oxo interaction had a value of only 11.03 kcal mol –1 and that all other energy values fell at 7.05 kcal mol –1 or below indicating weaker interactions relative to those previously reported for Pb 2+ /UO 2 2+ heterometallic compounds. In contrast, quantum theory of atoms in molecules analysis of bond critical point electron density values indicated higher electron density in Ag–oxo interactions as compared to Pb–oxo interactions which suggests more covalent character with the Ag + . Overall, this data indicates that Ag + has a less significant effect on UO 2 2+ bonding and photophysical properties as compared to other Pb 2+ , likely due to the high polarizability of the cation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗