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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 919 records · Page 51
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Extended X-ray absorption fine structure investigation of Sn local environment in strained and relaxed epitaxial Ge{sub 1−x}Sn{sub x} films

We present an extended X-ray absorption fine structure investigation of the local environment of Sn atoms in strained and relaxed Ge{sub 1−x}Sn{sub x} layers with different compositions. We show that the preferred configuration for the incorporation of Sn atoms in these Ge{sub 1−x}Sn{sub x} layers is that of a α-Sn defect, with each Sn atom covalently bonded to four Ge atoms in a classic tetrahedral configuration. Sn interstitials, Sn-split vacancy complexes, or Sn dimers, if present at all, are not expected to involve more than 2.5% of the total Sn atoms. This finding, along with a relative increase of Sn atoms in the second atomic shell around a central Sn atom in Ge{sub 1−x}Sn{sub x} layers with increasing Sn concentrations, suggests that the investigated materials are homogeneous random substitutional alloys. Within the accuracy of the measurements, the degree of strain relaxation of the Ge{sub 1−x}Sn{sub x} layers does not have a significant impact on the local atomic surrounding of the Sn atoms. Finally, the calculated topological rigidity parameter a** = 0.69 ± 0.29 indicates that the strain due to alloying in Ge{sub 1−x}Sn{sub x} is accommodated via bond stretching and bond bending, with a slight predominance of the latter, in agreement with ab initio calculations reported in literature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Dirac cones in transition metal doped boron nitride

The transition metal (TM) doped zinc blende boron nitride (c-BN) is studied by using the first principle calculation. TM atoms fill in the interstitials in c-BN and form two-dimensional honeycomb lattice. The generalized gradient approximation and projector augmented wave method are used. The calculated density of states and band structures show that d electrons of TM atoms form impurity bands in the gap of c-BN. When the TM-BN system is in ferromagnetic or non-magnetic state, Dirac cones emerge at the K point in Brillouin zone. When TM is Ti and Co, the Dirac cones are spin polarized and very close to the Fermi level, which makes them promising candidates of Dirac half-metal [H. Ishizuka and Y. Motome, Phys. Rev. Lett. 109, 237207 (2012)]. While TM is Ni and Cu, the system is non-magnetic and Dirac cones located above the Fermi level.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Annealing in tellurium-nitrogen co-doped ZnO films: The roles of intrinsic zinc defects

In this article, the authors have conducted an extensive investigation on the roles of intrinsic zinc defects by annealing of a batch of Te-N co-doped ZnO films. The formation and annihilation of Zn interstitial (Zn{sub i}) clusters have been found in samples with different annealing temperatures. Electrical and Raman measurements have shown that the Zn{sub i} clusters are a significant compensation source to holes, and the Te co-doping has a notable effect on suppressing the Zn{sub i} clusters. Meanwhile, shallow acceptors have been identified in photoluminescence spectra. The N{sub O}-Zn-Te complex, zinc vacancy (V{sub Zn})-N{sub O} complex, and V{sub Zn} clusters are thought to be the candidates as the shallow acceptors. The evolution of shallow acceptors upon annealing temperature have been also studied. The clustering of V{sub Zn} at high annealing temperature is proposed to be a possible candidate as a stable acceptor in ZnO.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Infrared spectral studies of pre- and post-irradiated Li{sub 0.5(1+x)}Ti{sub x}Al{sub 0.1}Fe{sub 2.4-1.5x}O{sub 4} system

The consequences of 50 MeV Li{sup 3+} ions irradiation on the structural behaviour of polycrystalline samples of spinel ferrite system Li{sub 0.5(1+x)}Ti{sub x}Al{sub 0.1}Fe{sub 2.4-1.5x}O{sub 4} are investigated by using infrared absorption spectroscopy. The IR spectrum showed two main absorption bands ν{sub 1} and ν{sub 2} in the range 400-700 cm{sup −1} arising from tetrahedral and octahedral interstitial sites in the spinel lattice. The shifting and splitting observed in IR frequency bands ν{sub 1} and ν{sub 2} for tetrahedral and octahedral sites under irradiation effect are ascribed to redistribution of cations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

The temperature-dependent diffusion coefficient of helium in zirconium carbide studied with first-principles calculations

The temperature-dependent diffusion coefficient of interstitial helium in zirconium carbide (ZrC) matrix is calculated based on the transition state theory. The microscopic parameters in the activation energy and prefactor are obtained from first-principles total energy and phonon frequency calculations including the all atoms. The obtained activation energy is 0.78 eV, consistent with experimental value. Besides, we evaluated the influence of C and Zr vacancies as the perturbation on helium diffusion, and found the C vacancy seems to confine the mobility of helium and the Zr vacancy promotes helium diffusion in some extent. These results provide a good reference to understand the behavior of helium in ZrC matrix.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Enhanced room temperature ferromagnetism in electrodeposited Co-doped ZnO nanostructured thin films by controlling the oxygen vacancy defects

We report the growth of un-doped and cobalt doped ZnO nanostructures fabricated on FTO coated glass substrates using electrodeposition method. A detailed study on the effects of dopant concentration on morphology, structural, optical, and magnetic properties of the ZnO nanostructures has been carried out systematically by varying the Co concentration (c.{sub Co}) from 0.01 to 1 mM. For c.{sub Co }≤ 0.2 mM, h-wurtzite phase with no secondary phases of Co were present in the ZnO nanostructures. For c.{sub Co} ≤ 0.2 mM, the photoluminescence spectra exhibited a decrease in the intensity of ultraviolet emission as well as band-gap narrowing with an increase in dopant concentration. All the doped samples displayed a broad emission in the visible range and its intensity increased with an increase in Co concentration. It was found that the defect centers such as oxygen vacancies and zinc interstitials were the source of the visible emission. The X-ray photoelectron spectroscopy studies revealed, Co was primarily in the divalent state, replacing the Zn ion inside the tetrahedral crystal site of ZnO without forming any cluster or secondary phases of Co. The un-doped ZnO nanorods exhibited diamagnetic behavior and it remained up to a c.{sub Co} of 0.05 mM, while for c.{sub Co }> 0.05 mM, the ZnO nanostructures exhibited ferromagnetic behavior at room temperature. The coercivity increased to 695 G for 0.2 mM Co-doped sample and then it decreased for c.{sub Co }> 0.2 mM. Our results illustrate that up to a threshold concentration of 0.2 mM, the strong ferromagnetism is due to the oxygen vacancy defects centers, which exist in the Co-doped ZnO nanostructures. The origin of strong ferromagnetism at room temperature in Co-doped ZnO nanostructures is attributed to the s-d exchange interaction between the localized spin moments resulting from the oxygen vacancies and d electrons of Co{sup 2+} ions. Our findings provide a new insight for tuning the defect density by precisely controlling the dopant concentration in order to get the desired magnetic behavior at room temperature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Fluidized bed coupled rotary reactor for nanoparticles coating via atomic layer deposition

A fluidized bed coupled rotary reactor has been designed for coating on nanoparticles (NPs) via atomic layer deposition. It consists of five major parts: reaction chamber, dosing and fluidizing section, pumping section, rotary manipulator components, as well as a double-layer cartridge for the storage of particles. In the deposition procedure, continuous fluidization of particles enlarges and homogenizes the void fraction in the particle bed, while rotation enhances the gas-solid interactions to stabilize fluidization. The particle cartridge presented here enables both the fluidization and rotation acting on the particle bed, demonstrated by the analysis of pressure drop. Moreover, enlarged interstitials and intense gas–solid contact under sufficient fluidizing velocity and proper rotation speed facilitate the precursor delivery throughout the particle bed and consequently provide a fast coating process. The cartridge can ensure precursors flowing through the particle bed exclusively to achieve high utilization without static exposure operation. By optimizing superficial gas velocities and rotation speeds, minimum pulse time for complete coating has been shortened in experiment, and in situ mass spectrometry showed the precursor usage can reach 90%. Inductively coupled plasma-optical emission spectroscopy results suggested a saturated growth of nanoscale Al{sub 2}O{sub 3} films on spherical SiO{sub 2} NPs. Finally, the uniformity and composition of the shells were characterized by high angle annular dark field-transmission electron microscopy and energy dispersive X-ray spectroscopy.

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

In-operando synchronous time-multiplexed O K-edge x-ray absorption spectromicroscopy of functioning tantalum oxide memristors

Memristors are receiving keen interest because of their potential varied applications and promising large-scale information storage capabilities. Tantalum oxide is a memristive material that has shown promise for high-performance nonvolatile computer memory. The microphysics has been elusive because of the small scale and subtle physical changes that accompany conductance switching. In this study, we probed the atomic composition, local chemistry, and electronic structure of functioning tantalum oxide memristors through spatially mapped O K-edge x-ray absorption. We developed a time-multiplexed spectromicroscopy technique to enhance the weak and possibly localized oxide modifications with spatial and spectral resolutions of <30 nm and 70 meV, respectively. During the initial stages of conductance switching of a micrometer sized crosspoint device, the spectral changes were uniform within the spatial resolution of our technique. When the device was further driven with millions of high voltage-pulse cycles, we observed lateral motion and separation of ∼100 nm-scale agglomerates of both oxygen interstitials and vacancies. We also demonstrate a unique capability of this technique by identifying the relaxation behavior in the material during electrical stimuli by identifying electric field driven changes with varying pulse widths. In addition, we show that changes to the material can be localized to a spatial region by modifying its topography or uniformity, as against spatially uniform changes observed here during memristive switching. The goal of this report is to introduce the capability of time-multiplexed x-ray spectromicroscopy in studying weak-signal transitions in inhomogeneous media through the example of the operation and temporal evolution of a memristor.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Defect-dependent carrier transport behavior of polymer:ZnO composites/electrodeposited CdS/indium tin oxide devices

Currents through the poly(3,4-ethylenedioxythiophene) doped with poly(styrenesulfonate) and ZnO nanoparticles (PEDOT:PSS:ZnO)/CdS/indium tin oxide (ITO) hetero-structures are studied. The authors introduced the electrodeposition technique with sulfide treatment to improve the film quality of CdS. It is shown that sulfide treatment leads to a reduction in the number of donor-like defects (that is, sulfur vacancies and cadmium interstitials) in the CdS films, which leads to the conversion of carrier transport behavior from Poole-Frenkel emission to thermionic emission-diffusion for PEDOT:PSS:ZnO/CdS/ITO devices. A correlation is identified for providing a guide to control the current transport behavior of PEDOT:PSS:ZnO/CdS/ITO devices.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Optical activity and defect/dopant evolution in ZnO implanted with Er

The effects of annealing on the optical properties and defect/dopant evolution in wurtzite (0001) ZnO single crystals implanted with Er ions are studied using a combination of Rutherford backscattering/channeling spectrometry and photoluminescence measurements. The results suggest a lattice recovery behavior dependent on ion dose and involving formation/evolution of an anomalous multipeak defect distribution, thermal stability of optically active Er complexes, and Er outdiffusion. An intermediate defect band occurring between the surface and ion-induced defects in the bulk is stable up to 900 °C and has a photoluminescence signature around 420 nm well corresponding to Zn interstitials. The optical activity of the Er atoms reaches a maximum after annealing at 700 °C but is not directly associated to the ideal Zn site configuration, since the Er substitutional fraction is maximal already in the as-implanted state. In its turn, annealing at temperatures above 700 °C leads to dissociation of the optically active Er complexes with subsequent outdiffusion of Er accompanied by the efficient lattice recovery.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Elimination of carbon vacancies in 4H-SiC epi-layers by near-surface ion implantation: Influence of the ion species

The carbon vacancy (V{sub C}) is a prevailing point defect in high-purity 4H-SiC epitaxial layers, and it plays a decisive role in controlling the charge carrier lifetime. One concept of reducing the V{sub C}-concentration is based on carbon self-ion implantation in a near surface layer followed by thermal annealing. This leads to injection of carbon interstitials (C{sub i}'s) and annihilation of V{sub C}'s in the epi-layer “bulk”. Here, we show that the excess of C atoms introduced by the self-ion implantation plays a negligible role in the V{sub C} annihilation. Actually, employing normalized implantation conditions with respect to displaced C atoms, other heavier ions like Al and Si are found to be more efficient in annihilating V{sub C}'s. Concentrations of V{sub C} below ∼2 × 10{sup 11} cm{sup −3} can be reached already after annealing at 1400 °C, as monitored by deep-level transient spectroscopy. This corresponds to a reduction in the V{sub C}-concentration by about a factor of 40 relative to the as-grown state of the epi-layers studied. The negligible role of the implanted species itself can be understood from simulation results showing that the concentration of displaced C atoms exceeds the concentration of implanted species by two to three orders of magnitude. The higher efficiency for Al and Si ions is attributed to the generation of collision cascades with a sufficiently high energy density to promote C{sub i}-clustering and reduce dynamic defect annealing. These C{sub i}-related clusters will subsequently dissolve during the post-implant annealing giving rise to enhanced C{sub i} injection. However, at annealing temperatures above 1500 °C, thermodynamic equilibrium conditions start to apply for the V{sub C}-concentration, which limit the net effect of the C{sub i} injection, and a competition between the two processes occurs.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Structural, electrical, and optical characterization of coalescent p-n GaN nanowires grown by molecular beam epitaxy

The electrical, structural, and optical properties of coalescent p-n GaN nanowires (NWs) grown by molecular beam epitaxy on Si (111) substrate are investigated. From photoluminescence measurements the full width at half maximum of bound exciton peaks AX and DA is found as 1.3 and 1.2 meV, respectively. These values are lower than those reported previously in the literature. The current-voltage characteristics show the rectification ratio of about 10{sup 2} and the leakage current of about 10{sup −4} A/cm{sup 2} at room temperature. We demonstrate that the thermionic mechanism is not dominant in these samples and spatial inhomogeneties and tunneling processes through a ∼2 nm thick SiN{sub x} layer between GaN and Si could be responsible for deviation from the ideal diode behavior. The free carrier concentration in GaN NWs determined by capacitance-voltage measurements is about 4 × 10{sup 15 }cm{sup −3}. Two deep levels (H190 and E250) are found in the structures. We attribute H190 to an extended defect located at the interface between the substrate and the SiN{sub x} interlayer or near the sidewalls at the bottom of the NWs, whereas E250 is tentatively assigned to a gallium-vacancy- or nitrogen interstitials-related defect.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Elimination of carbon vacancies in 4H-SiC employing thermodynamic equilibrium conditions at moderate temperatures

The carbon vacancy (V{sub C}) is a major point defect in high-purity 4H-SiC epitaxial layers limiting the minority charge carrier lifetime. In layers grown by chemical vapor deposition techniques, the V{sub C} concentration is typically in the range of 10{sup 12 }cm{sup −3}, and after device processing at temperatures approaching 2000 °C, it can be enhanced by several orders of magnitude. In the present study, both as-grown layers and a high-temperature processed one have been annealed at 1500 °C and the V{sub C} concentration is demonstrated to be strongly reduced, exhibiting a value of only a few times 10{sup 11 }cm{sup −3} as determined by deep-level transient spectroscopy measurements. The value is reached already after annealing times on the order of 1 h and is evidenced to reflect thermodynamic equilibrium under C-rich ambient conditions. The physical processes controlling the kinetics for establishment of the V{sub C} equilibrium are estimated to have an activation energy below ∼3 eV and both in-diffusion of carbon interstitials and out-diffusion of V{sub C}'s are discussed as candidates. This concept of V{sub C} elimination is flexible and readily integrated in a materials and device processing sequence.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Synaptic devices based on purely electronic memristors

Memristive devices have been widely employed to emulate biological synaptic behavior. In these cases, the memristive switching generally originates from electrical field induced ion migration or Joule heating induced phase change. In this letter, the Ti/ZnO/Pt structure was found to show memristive switching ascribed to a carrier trapping/detrapping of the trap sites (e.g., oxygen vacancies or zinc interstitials) in ZnO. The carrier trapping/detrapping level can be controllably adjusted by regulating the current compliance level or voltage amplitude. Multi-level conductance states can, therefore, be realized in such memristive device. The spike-timing-dependent plasticity, an important Hebbian learning rule, has been implemented in this type of synaptic device. Compared with filamentary-type memristive devices, purely electronic memristors have potential to reduce their energy consumption and work more stably and reliably, since no structural distortion occurs.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Microstructure and oxidation behavior of high strength steel AISI 410 implanted with nitrogen ion

Surface treatment by implantation with nitrogen-ion was performed on the commercial feritic high strength steel AISI 410 which is termed for high temperature applications. The aim of this research was focused on the surface modification to improve its high temperature oxidation property in the early stages. Ion implantation was carried out at acceleration energy of 100 KeV and ion current 10 mA for 30, 60 and 90 minutes. The samples were subjected to the high temperature oxidation test by means of thermogravimetry in a magnetic suspension balance (MSB) at 500 °C for 5 hours. The scanning electron microscopy (SEM), X-ray diffraction spectrometry (XRD) and Vickers Hardness measurement were used for sample characterization. The formation of ferro-nitride phase after implantation did not occur, however a thin layer considered to contain nitrogen interstitials was detected. The oxidation of both samples before and after implantation followed parabolic kinetics indicating inward growth of oxide scale characteristically due to diffusion of oxygen anions towards matrix surface. After oxidation test relativelly stable oxide scales were observed. Oxidation rates decreased proportionally with the increasing of implantation time due to the formation of oxide layer which is considered to be effectiv inhibitor for the oxygen diffusion.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Room temperature ammonia and VOC sensing properties of CuO nanorods

Here, we report a NH{sub 3} and Volatile Organic Compounds (VOCs) sensing prototype of CuO nanorods with peculiar sensing characteristics at room temperature. High quality polycrystalline nanorods were synthesized by a low temperature hydrothermal method. The rods are well oriented with an aspect ratio of 5.71. Luminescence spectrum of CuO nanorods exhibited a strong UV-emission around 415 nm (2.98 eV) which arises from the electron-hole recombination phenomenon. The absence of further deep level emissions establishes the lack of defects such as oxygen vacancies and Cu interstitials. At room temperature, the sensor response was recorded over a range of gas concentrations from 100-600 ppm of ammonia, ethanol and methanol. The sensor response showed power law dependence with the gas concentration. This low temperature sensing can be validated by the lower value of calculated activation energy of 1.65 eV observed from the temperature dependent conductivity measurement.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2016

Defects and properties of cadmium oxide based transparent conductors

Transparent conductors play an increasingly important role in a number of semiconductor technologies. This paper reports on the defects and properties of Cadmium Oxide, a transparent conducting oxide which can be potentially used for full spectrum photovoltaics. We carried out a systematic investigation on the effects of defects in CdO thin films undoped and intentionally doped with In and Ga under different deposition and annealing conditions. We found that at low growth temperatures (<200 °C), sputter deposition tends to trap both oxygen vacancies and compensating defects in the CdO film resulting in materials with high electron concentration of ∼2 × 10{sup 20}/cm{sup 3} and mobility in the range of 40–100 cm{sup 2}/V s. Thermal annealing experiments in different ambients revealed that the dominating defects in sputtered CdO films are oxygen vacancies. Oxygen rich CdO films grown by sputtering with increasing O{sub 2} partial pressure in the sputter gas mixture results in films with resistivity from ∼4 × 10{sup −4} to >1 Ω cm due to incorporation of excess O in the form of O-related acceptor defects, likely to be O interstitials. Intentional doping with In and Ga donors leads to an increase of both the electron concentration and the mobility. With proper doping CdO films with electron concentration of more than 10{sup 21 }cm{sup −3} and electron mobility higher than 120 cm{sup 2}/V s can be achieved. Thermal annealing of doped CdO films in N{sub 2} ambient can further improve the electrical properties by removing native acceptors and improving film crystallinity. Furthermore, the unique doping behavior and electrical properties of CdO were explored via simulations based on the amphoteric defect model. A comparison of the calculations and experimental results show that the formation energy of native donors and acceptors at the Fermi stabilization energy is ∼1 eV and that the mobility of sputtered deposited CdO is limited by a background acceptor concentration of ∼5–6 × 10{sup 20}/cm{sup 3}. The calculations offer an insight into understanding of the effects of defects on electrical properties of undoped and doped CdO and offer a potential to use similar methods to analyze doping and defect properties of other semiconductor materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Silver migration and trapping in ion implanted ZnO single crystals

Potentially, group-Ib elements (Cu, Ag, and Au) incorporated on Zn sites can be used for p-type doping of ZnO, and in the present paper, we use ion implantation to introduce Ag atoms in wurtzite ZnO single crystals. Monitoring the Li behavior, being a residual impurity in the crystals, as a tracer, we demonstrate that Zn interstitials assist the Ag diffusion and lead to Ag pile-up behind the implanted region after annealing above 800 °C. At even higher temperatures, a pronounced Ag loss from the sample surface occurs and concurrently the Ag atoms exhibit a trap-limited diffusion into the crystal bulk with an activation energy of ∼2.6 eV. The dominant traps are most likely Zn vacancies and substitutional Li atoms, yielding substitutional Ag atoms. In addition, formation of an anomalous multipeak Ag distribution in the implanted near-surface region after annealing can be attributed to local implantation-induced stoichiometry disturbances leading to trapping of the Ag atoms by O and Zn vacancies in the vicinity of the surface and in the end-of-range region, respectively.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗