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At least 955 records · Page 53
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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↗
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↗