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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 1,369 records · Page 76
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

The interaction of 193 nm excimer laser radiation with single-crystal zinc oxide: Generation of long lived highly excited particles with evidence of Zn Rydberg formation

In past studies, we have observed copious emissions of ionic and atomic Zn from single-crystal ZnO accompanying irradiation of single-crystal ZnO with 193-nm excimer laser irradiation at fluences below the onset of optical breakdown. The Zn{sup +} and ground state Zn° are studied using time-of-flight techniques and are mass selected using a quadrupole mass spectrometer. Simultaneously, we have observed emitted particles that are detectable with a Channeltron electron multiplier but cannot be mass selected. It is a reasonable hypothesis that these particles correspond to a neutral atom or molecule in highly excited long lived states. We provide strong evidence that they correspond to high lying Rydberg states of atomic Zn. We propose a production mechanism involving laser excitation via a two photon resonance excitation of Zn°.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Complex oxide growth using simultaneous in situ reflection high-energy electron diffraction and x-ray reflectivity: When is one layer complete?

During layer-by-layer homoepitaxial growth, both the Reflection High-Energy Electron Diffraction (RHEED) intensity and the x-ray reflection intensity will oscillate, and each complete oscillation indicates the addition of one monolayer of material. However, it is well documented, but not well understood, that the phase of the RHEED oscillations varies from growth to growth and thus the maxima in the RHEED intensity oscillations do not necessarily occur at the completion of a layer. Here, we demonstrate this by using simultaneous in situ x-ray reflectivity and RHEED to characterize layer-by-layer growth of SrTiO 3 . We show that we can control the RHEED oscillation phase by changing the pre-growth substrate annealing conditions, changing the RHEED oscillation phase by as much as 137°. In addition, during growth via pulsed laser deposition, the relaxation times between each laser pulse can be used to determine when a layer is complete, independent of the phase of the RHEED oscillation.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Defect state passivation at III-V oxide interfaces for complementary metal–oxide–semiconductor devices

The paper describes the reasons for the greater difficulty in the passivation of interface defects of III–V semiconductors like GaAs. These include the more complex reconstructions of the starting surface which already possess defect configurations, the possibility of injecting As antisites into the substrate which give rise to gap states, and the need to avoid As-As bonds and As dangling bonds which give rise to gap states. The nature of likely defect configurations in terms of their electronic structure is described. The benefits of diffusion barriers and surface nitridation are discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Thermal transport in tantalum oxide films for memristive applications

The thermal conductivity of amorphous TaO x memristive films having variable oxygen content is measured using time domain thermoreflectance. Furthermore, the thermal transport is described by a two-partmodel where the electrical contribution is quantified via the Wiedemann-Franz relation and the vibrational contribution by the minimum thermal conductivity limit for amorphous solids. Additionally, the vibrational contribution remains constant near 0.9 W/mK regardless of oxygen concentration, while the electrical contribution varies from 0 to 3.3 W/mK. Thus, the dominant thermal carrier in TaO x switches between vibrations and charge carriers and is controllable either by oxygen content during deposition, or dynamically by field-induced charge state migration.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

Many-body ab initio diffusion quantum Monte Carlo applied to the strongly correlated oxide NiO

We present a many-body diffusion quantum Monte Carlo (DMC) study of the bulk and defect properties of NiO. We find excellent agreement with experimental values, within 0.3%, 0.6%, and 3.5% for the lattice constant, cohesive energy, and bulk modulus, respectively. The quasiparticle bandgap was also computed, and the DMC result of 4.72 (0.17) eV compares well with the experimental value of 4.3 eV. Furthermore, DMC calculations of excited states at the L, Z, and the gamma point of the Brillouin zone reveal a flat upper valence band for NiO, in good agreement with Angle Resolved Photoemission Spectroscopy results. To study defect properties, we evaluated the formation energies of the neutral and charged vacancies of oxygen and nickel in NiO. A formation energy of 7.2 (0.15) eV was found for the oxygen vacancy under oxygen rich conditions. For the Ni vacancy, we obtained a formation energy of 3.2 (0.15) eV under Ni rich conditions. These results confirm that NiO occurs as a p-type material with the dominant intrinsic vacancy defect being Ni vacancy.

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

Towards a systematic assessment of errors in diffusion Monte Carlo calculations of semiconductors: Case study of zinc selenide and zinc oxide

The fixed node diffusion Monte Carlo (DMC) method has attracted interest in recent years as a way to calculate properties of solid materials with high accuracy. However, the framework for the calculation of properties such as total energies, atomization energies, and excited state energies is not yet fully established. Several outstanding questions remain as to the effect of pseudopotentials, the magnitude of the fixed node error, and the size of supercell finite size effects. Here, we consider in detail the semiconductors ZnSe and ZnO and carry out systematic studies to assess the magnitude of the energy differences arising from controlled and uncontrolled approximations in DMC. The former include time step errors and supercell finite size effects for ground and optically excited states, and the latter include pseudopotentials, the pseudopotential localization approximation, and the fixed node approximation. We find that for these compounds, the errors can be controlled to good precision using modern computational resources and that quantum Monte Carlo calculations using Dirac-Fock pseudopotentials can offer good estimates of both cohesive energy and the gap of these systems. We do however observe differences in calculated optical gaps that arise when different pseudopotentials are used.

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

Tailoring Surface Acidity of Metal Oxide for Better Polysulfide Entrapment in Li‐S Batteries

The polysulfide shuttle reaction has severely limited practical applications of Li‐S batteries. Recently, functional materials that can chemically adsorb polysulfide show significant enhancement in cycling stability and Coulombic efficiency. However, the mechanism of the chemisorption and the control factors governing the chemisorption are still not fully understood. Here, it is demonstrated for the first time that the surface acidity of the host material plays a crucial role in the chemisorption of polysulfide. By tailoring the surface acidity of TiO 2 via heteroatom doping, the polysulfide‐TiO 2 interaction can be fortified and thus significantly the capacity fading be reduced to 0.04% per cycle. The discovery presented here sheds light on the mechanism of this interfacial phenomenon, and opens a new avenue that can lead to a practical sulfur/host composite cathode.

Wang, Xiwen↗
DOE OSTI2018

Use of Mesoscopic Host Matrix to Induce Ferrimagnetism in Antiferromagnetic Spinel Oxide [Use of Mesoscopic Host Matrix for Ferrimagnetism in Antiferromagnetic Spinel Oxide]

Despite the advances in the methods for fabricating nanoscale materials, critical issues remain, such as the difficulties encountered in anchoring, and the deterioration in their stability after integration with other components. These issues need to be addressed to further increase the scope of their applicability. In this study, using epitaxial mesoscopic host matrices, materials are spatially confined at the nanoscale, and are supported, anchored, and stabilized. They also exhibit properties distinct from the bulk counterparts proving their high quality nanoscale nature. ZnFe 2 O 4 and SrTiO 3 are used as the model confined material and host matrix, respectively. The ZnFe 2 O 4 phases are spatially confined by the SrTiO 3 mesoscopic matrix and have strongly enhanced ferrimagnetic properties as compared to bulk and plain thin films of ZnFe 2 O 4 , with a Curie temperature of ≈500 K. The results of a series of control experiments and characterization measurements indicate that cationic inversion, which originates from the high interface–to–volume ratio of the ZnFe 2 O 4 phase in the ZnFe 2 O 4 –SrTiO 3 nanocomposite film, is responsible for the magnetization enhancement. An exchange bias is observed, owing to the coexistence of ferrimagnetic and antiferromagnetic regions in the confined ZnFe 2 O 4 phase. In conclusion, the magnetic properties are dependent on the ZnFe 2 O 4 crystallite size, which can be controlled by the growth conditions.

36 MATERIALS SCIENCE↗