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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 901 records · Page 50
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

Tuning the formation of p-type defects by peroxidation of CuAlO{sub 2} films

p-type conduction of CuAlO{sub 2} thin films was realized by the rf sputtering method. Combining with Hall, X-ray photoelectron spectroscopy, energy dispersive spectrometer, and X-ray diffraction results, a direct link between the hole concentration, Cu vacancy (V{sub Cu}), and interstitial oxygen (O{sub i}) was established. It is shown that peroxidation of CuAlO{sub 2} films may lead to the increased formation probability of acceptors (V{sub Cu} and O{sub i}), thus, increasing the hole concentration. The dependence of the V{sub Cu} density on growth conditions was identified for providing a guide to tune the formation of p-type defects in CuAlO{sub 2}. Understanding the defect-related p-type conductivity of CuAlO{sub 2} is essential for designing optoelectronic devices and improving their performance.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Electrical characterization of ensemble of GaN nanowires grown by the molecular beam epitaxy technique

High quality Schottky contacts are formed on GaN nanowires (NWs) structures grown by the molecular beam epitaxy technique on Si(111) substrate. The current-voltage characteristics show the rectification ratio of about 10{sup 3} and the leakage current of about 10{sup −4} A/cm{sup 2} at room temperature. From the capacitance-voltage measurements the free carrier concentration in GaN NWs is determined as about 10{sup 16} cm{sup −3}. Two deep levels (H200 and E280) are found in the structures containing GaN NWs. H200 is attributed to an extended defect located at the interface between the substrate and SiN{sub x} or near the sidewalls at the bottom of the NWs whereas E280 is tentatively assigned to a gallium-vacancy- or nitrogen interstitials-related defect.

36 MATERIALS SCIENCE↗
DOE OSTI2013

The role of ZrN capping layer deposited on ultra-thin high-k Zr-doped yttrium oxide for metal-gate metal–insulator–semiconductor applications

Metal-gate MIS structures with and without ZrN capping layer on high-k Y{sub 2}O{sub 3}:Zr/Y{sub 2}O{sub 3} stack were fabricated. The binding energies and depth profiles were investigated by x-ray photoelectron spectroscopy (XPS). The x-ray diffraction (XRD) patterns were compared. It is found that Ti out-diffusion into Zr-based high-k dielectric becomes lesser with the insertion of ZrN capping layer. The electrical properties of current-voltage (I-V) and capacitance-voltage (C-V) characteristics were measured in the postannealing temperature range of 550–850 °C. According to the defect reaction model, Zr cation vacancies are associated with the concentration of Ti ion by a transition from +3 to +2 states. The amount of Zr cation vacancies is quantified and equal to a half of Ti substitution amount at Zr site. The reduction in cation vacancies at high temperatures can well explain the decrease in ΔV{sub FB} for samples with ZrN layer. In contrast, an excess of Ti outdiffusion will produce the interstitial defects in high-k films without ZrN capping.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Investigation of activated oxygen molecules on the surface of Y{sub 2}O{sub 3} nanocrystals by Raman scattering

Activation of surface oxygen molecules on cubic Y{sub 2}O{sub 3} nanocrystals (NCs) is investigated. As the annealing temperature under O{sub 2} is increased, the strong Raman band at 965 cm{sup −1} previously never assigned weakens gradually, while the intensity of the 378 cm{sup −1} Raman band arising from Y{sup 3+}-O{sup 2−} vibration increases. X-ray diffraction reveals no structural change during annealing and energy-dispersive X-ray spectroscopy, X-ray photoelectron spectroscopy, and theoretical calculation suggest that the interstitial oxygen O{sub 2}{sup 2−} connected to the F centers gives rise to the 965 cm{sup −1} Raman band. The results provide direct evidence of the existence of activated oxygen ions on Y{sub 2}O{sub 3} NCs.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Irradiation-induced composition patterns in binary solid solutions

A theoretical/computational model for the irradiation-driven compositional instabilities in binary solid solutions has been developed. The model is suitable for investigating the behavior of structural alloys and metallic nuclear fuels in a reactor environment as well as the response of alloy thin films to ion beam irradiation. The model is based on a set of reaction-diffusion equations for the dynamics of vacancies, interstitials, and lattice atoms under irradiation. The dynamics of these species includes the stochastic generation of defects by collision cascades as well as the defect reactions and diffusion. The atomic fluxes in this model are derived based on the transitions of lattice defects. The set of reaction-diffusion equations are stiff, hence a stiffly stable method, also known as the Gear method, has been used to numerically approximate the equations. For the Cu-Au alloy in the solid solution regime, the model results demonstrate the formation of compositional patterns under high-temperature particle irradiation, with Fourier space properties (Fourier spectrum, average wavelength, and wavevector) depending on the cascade damage characteristics, average composition, and irradiation temperature.

36 MATERIALS SCIENCE↗
DOE OSTI2013

First-principles DFT+U modeling of defect behaviors in anti-ferromagnetic uranium mononitride

A series of point defects in uranium mononitride (UN) have been studied by first-principles DFT+U calculations. The influence of intrinsic defects on the properties of UN was explored by considering the anti-ferromagnetic (AFM) order along the [001] direction. Our results show that all the point defects lead to obvious volume swelling of UN crystal. Energetically, the interstitial nitrogen defect is the most favorable one among single-point defects in UN crystal with the formation energy of 4.539 eV, while the N-Frenkel pair becomes the most preferable one among double-point defects. The AFM order induces obvious electron spin polarization of uranium towards neighboring uranium atoms with opposite spin orientations in UN crystal.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2014

Boron deactivation in heavily boron-doped Czochralski silicon during rapid thermal anneal: Atomic level understanding

The changes in hole concentration of heavily boron (B)-doped Czochralski silicon subjected to high temperature rapid thermal anneal (RTA) and following conventional furnace anneal (CFA) have been investigated. It is found that decrease in hole concentration, namely, B deactivation, is observed starting from 1050 °C and increases with RTA temperature. The following CFA at 300–500 °C leads to further B deactivation, while that at 600–800 °C results in B reactivation. It is supposed that the interaction between B atoms and silicon interstitials (I) thus forming BI pairs leads to the B deactivation during the high temperature RTA, and, moreover, the formation of extended B{sub 2}I complexes results in further B deactivation in the following CFA at 300–500 °C. On the contrary, the dissociation of BI pairs during the following CFA at 600–800 °C enables the B reactivation. Importantly, the first-principles calculation results can soundly account for the above-mentioned supposition.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Structural defects induced by Fe-ion implantation in TiO{sub 2}

X-ray photoelectron spectroscopy and resonant x-ray emission spectroscopy measurements of pellet and thin film forms of TiO{sub 2} with implanted Fe ions are presented and discussed. The findings indicate that Fe-implantation in a TiO{sub 2} pellet sample induces heterovalent cation substitution (Fe{sup 2+} → Ti{sup 4+}) beneath the surface region. But in thin film samples, the clustering of Fe atoms is primarily detected. In addition to this, significant amounts of secondary phases of Fe{sup 3+} are detected on the surface of all doped samples due to oxygen exposure. These experimental findings are compared with density functional theory calculations of formation energies for different configurations of structural defects in the implanted TiO{sub 2}:Fe system. According to our calculations, the clustering of Fe-atoms in TiO{sub 2}:Fe thin films can be attributed to the formation of combined substitutional and interstitial defects. Further, the differences due to Fe doping in pellet and thin film samples can ultimately be attributed to different surface to volume ratios.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

The E3 center in zinc oxide: Evidence for involvement of hydrogen

Proton implantation is shown to increase the concentration of the so called and commonly observed E3 defect level in zinc oxide (ZnO). Box and single profiles of protons with doses ranging from 6×10{sup 10} cm{sup −2} to 4.3×10{sup 12} cm{sup −2} were implanted into hydrothermally grown ZnO samples with original concentrations of E3 below 5×10{sup 14} cm{sup −3}. Capacitance-Voltage profiling and junction spectroscopy measurements showed that the charge carrier concentration and absolute concentration of E3 centers increase by more than one order of magnitude compared to the as-grown samples as well as control samples implanted with He ions. The results provide strong evidence for the involvement of H in the formation of the E3 center, and a complex involving interstitial H and an oxygen sub-lattice primary defect are discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Synthesis of highly efficient antibacterial agent Ag doped ZnO nanorods: Structural, Raman and optical properties

Here, synthesis, structural, morphological, Raman, optical properties and antibacterial activity of undoped and Ag doped ZnO nanorods by chemical co-precipitation technique have been reported. Structural analysis has revealed that Ag doping cannot deteriorate the structure of ZnO and wurtzite phase is maintained. Lattice constants are found to be decreased with the Ag doping. Fourier transform infrared and Raman spectroscopy also confirm the X-ray diffraction results. Scanning electron microscopy results have demonstrated the formation of ZnO nanorods with average diameter and length of 96 nm and 700 nm, respectively. Raman spectroscopy results suggest that the Ag doping enhances the number of defects in ZnO crystal. It has been found from optical study that Ag doping results in positional shift of band edge absorption peak. This is attributed to the successful incorporation of Ag dopant into ZnO host matrix. The antibacterial activity of prepared nanorods has been determined by two different methods and compared to that of undoped ZnO nanorods. Ag doped ZnO nanorods exhibit excellent antibacterial activity as compared to that of undoped ZnO nanorods. This excellent antibacterial activity may be attributed to the presence of oxygen vacancies and Zn{sup 2+} interstitial defects. Our preliminary findings suggest that Ag doped ZnO nanorods can be used externally to control the spreading of infections related with tested bacterial strains.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Hydrogen removal from e-beam deposited alumina thin films by oxygen ion beam

Hydrogen interstitials and oxygen vacancies defects create energy levels in the band gap of alumina. This limits the application of alumina as a high-k dielectric. A low thermal budget method for removal of hydrogen from alumina is discussed. It is shown that bombardment of alumina films with low energy oxygen ion beam during electron beam evaporation deposition decreases the hydrogen concentration in the film significantly.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Enhanced UV and suppressed defect related emission in yttrium doped zinc oxide

Yttrium doped ZnO (YZO) synthesized through conventional solid state reaction method using ZnO and Y{sub 2}O{sub 3} as starting material. The formation of YZO compounds were confirmed by X-ray diffraction and Raman spectroscopy. Photoluminescence measurements revealed an enhanced ultra-violet (UV) and suppressed defect related emission in YZO which is due to reduction in the concentration of the defects related to oxygen interstitials (O{sub i}) and zinc vacancy (V{sub Zn}) of ZnO.

36 MATERIALS SCIENCE↗
DOE OSTI2014

G-centers in irradiated silicon revisited: A screened hybrid density functional theory approach

Electronic structure calculations employing screened hybrid density functional theory are used to gain fundamental insight into the interaction of carbon interstitial (C{sub i}) and substitutional (C{sub s}) atoms forming the C{sub i}C{sub s} defect known as G-center in silicon (Si). The G-center is one of the most important radiation related defects in Czochralski grown Si. We systematically investigate the density of states and formation energy for different types of C{sub i}C{sub s} defects with respect to the Fermi energy for all possible charge states. Prevalence of the neutral state for the C-type defect is established.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

The dynamics of spontaneous hydrogen segregation in LaFe{sub 13−x}Si{sub x}H{sub y}

By means of time- and temperature-dependent magnetization measurements, we demonstrate that the timescale of hydrogen diffusion in partially hydrogenated LaFe{sub 13−x}Si{sub x}H{sub y} is of the order of hours, when the material is held at temperatures close to its as-prepared Curie temperature, T{sub C0}. The diffusion constant is estimated to be D ≈ 10{sup −15}–10{sup −16} m{sup 2} s{sup −1} at room temperature. We examine the evolution of a magnetically phase-separated state upon annealing for 3 days at a range of temperatures around T{sub C0} and show that the thermodynamic driving force behind hydrogen diffusion and phase segregation may be attributed to the lower free energy of hydrogen interstitials in the ferromagnetic state relative to the paramagnetic state.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Green emission in carbon doped ZnO films

The emission behavior of C-doped ZnO films, which were prepared by implantation of carbon into ZnO films, is investigated. Orange/red emission is observed for the films with the thickness of 60–100 nm. However, the film with thickness of 200 nm shows strong green emission. Further investigations by annealing bulk ZnO single crystals under different environments, i.e. Ar, Zn or C vapor, indicated that the complex defects based on Zn interstitials are responsible for the strong green emission. The existence of complex defects was confirmed by electron spin resonance (ESR) and low temperature photoluminescence (PL) measurement.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Misfit strain of oxygen precipitates in Czochralski silicon studied with energy-dispersive X-ray diffraction

Annealed Czochralski Silicon wafers containing SiO{sub x} precipitates have been studied by high energy X-ray diffraction in a defocused Laue setup using a laboratory tungsten tube. The energy dispersive evaluation of the diffracted Bragg intensity of the 220 reflection within the framework of the statistical dynamical theory yields the static Debye-Waller factor E of the crystal, which gives access to the strain induced by the SiO{sub x} precipitates. The results are correlated with precipitate densities and sizes determined from transmission electron microscopy measurements of equivalent wafers. This allows for the determination of the constrained linear misfit ε between precipitate and crystal lattice. For samples with octahedral precipitates the values ranging from ε = 0.39 (+0.28/−0.12) to ε = 0.48 (+0.34/−0.16) indicate that self-interstitials emitted into the matrix during precipitate growth contribute to the lattice strain. In this case, the expected value calculated from literature values is ε = 0.26 ± 0.05. Further, the precise evaluation of Pendellösung oscillations in the diffracted Bragg intensity of as-grown wafers reveals a thermal Debye-Waller parameter for the 220 reflection B{sup 220}(293 K) of 0.5582 ± 0.0039 Å{sup 2} for a structure factor based on spherically symmetric scattering contributions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Nature of red luminescence band in research-grade ZnO single crystals: A “self-activated” configurational transition

By implanting Zn{sup +} ions into research-grade intentionally undoped ZnO single crystal for facilitating Zn interstitials (Zn{sub i}) and O vacancies (V{sub O}) which is revealed by precise X-Ray diffraction rocking curves, we observe an apparent broad red luminescence band with a nearly perfect Gaussian lineshape. This red luminescence band has the zero phonon line at ∼2.4 eV and shows distinctive lattice temperature dependence which is well interpreted with the configurational coordinate model. It also shows a low “kick out” thermal energy and small thermal quenching energy. A “self-activated” optical transition between a shallow donor and the defect center of Zn{sub i}-V{sub O} complex or V{sub Zn}V{sub O} di-vacancies is proposed to be responsible for the red luminescence band. Accompanied with the optical transition, large lattice relaxation simultaneously occurs around the center, as indicated by the generation of multiphonons.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Modeling of long-term defect evolution in heavy-ion irradiated 3C-SiC: Mechanism for thermal annealing and influences of spatial correlation

Based on the parameters from published ab-initio theoretical and experimental studies, and combining molecular dynamics and kinetic Monte Carlo simulations, a framework of multi-scale modeling is developed to investigate the long-term evolution of displacement damage induced by heavy-ion irradiation in cubic silicon carbide. The isochronal annealing after heavy ion irradiation is simulated, and the annealing behaviors of total interstitials are found consistent with previous experiments. Two annealing stages below 600 K and one stage above 900 K are identified. The mechanisms for those recovery stages are interpreted by the evolution of defects. The influence of the spatial correlation in primary damage on defect recovery has been studied and found insignificant when the damage dose is high enough, which sheds light on the applicability of approaches with mean-field approximation to the long-term evolution of damage by heavy ions in SiC.

36 MATERIALS SCIENCE↗