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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 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Structural, chemical and optical evaluation of Cu-doped ZnO nanoparticles synthesized by an aqueous solution method

Highlights: • Cu-doped ZnO nanoparticles obtained by chemical synthesis. • Substitutional or interstitial Cu into ZnO lead specific structural, chemical, and optical changes. • Incorporation efficiency of Cu atoms in ZnO as a function of the Cu concentration in the precursor dissolution. - Abstract: In this work a study of ZnO and Cu-doped ZnO nanoparticles obtained by chemical synthesis in aqueous media was carried out. Structural analysis gave the dominant presence of wurtzite ZnO phase forming a solid solution Zn{sub 1−x}Cu{sub x}O. For high Cu doping CuO phase is also present. For low Cu concentration the lattice shrinks due to Cu atoms substitute Zn atoms. For high Cu concentration the lattice enlarges due to predominance of interstitial Cu. From elemental analysis we determined and analyzed the incorporation efficiency of Cu atoms in Zn{sub 1−x}Cu{sub x}O as a function of the Cu concentration in the precursor dissolution. Combining structural and chemical results we described the Cu/Zn precursor concentrations r{sub w} in which the solid solution of Cu in ZnO is predominant. In the region located at r{sub w} ≈ 0.2–0.3 it is no longer valid. For Cu/Zn precursor concentration r{sub w} > 0.3 interstitial Cu dominates, and some amount of copper oxide appears. As the Cu concentration increases, the effective size of nanoparticles decreases. Photoluminescence (PL) measurements of the Cu-doped ZnO nanoparticles were carried out and analyzed.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Role of native defects in nitrogen flux dependent carrier concentration of InN films grown by molecular beam epitaxy

We address the carrier concentration, strain, and bandgap issue of InN films grown on c-sapphire at different N-flux by molecular beam epitaxy using x-ray diffraction and x-ray photoelectron spectroscopy. We demonstrate that the strain in InN films arises due to point defects like nitrogen interstitials and nitrogen antisites. We report minimal biaxial strain due to relaxed growth morphology and a minimal hydrostatic strain arising due to interstitial nitrogen atoms being partially compensated by nitrogen antisites. We find that the variation in absorption edge can be attributed to defect induced carrier concentration and that nitrogen interstitials and nitrogen antisites act as donors that yield the respective absorption edge and Moss-Burstein shift. Our studies are a step towards the ability to form low carrier concentration strain-relaxed films and to determine the intrinsic band gap value for this technologically important material.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Origin of radiation tolerance in 3C-SiC with nanolayered planar defects

We have recently found that the radiation tolerance of SiC is highly enhanced by introducing nanolayers of stacking faults and twins [Y. Zhang et al., Phys. Chem. Chem. Phys. 14, 13429 (2012)]. To reveal the origin of this radiation resistance, we used in situ transmission electron microscopy to examine structural changes induced by electron beam irradiation in 3C-SiC containing nanolayers of (111) planar defects. We found that preferential amorphization, when it does occur, takes place at grain boundaries and at (111) and (111) planar defects. Radiation-induced point defects, such as interstitials and vacancies, migrate two-dimensionally between the (111) planar defects, which probably enhances the damage recovery.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Isochronal annealing study of X-ray induced defects in single- and double-walled carbon nanotubes

X-ray induced defects in single-walled (SWCNTs) and double-walled carbon nanotubes (DWCNTs) were characterized by Raman scattering spectroscopy. Frenkel defects, interstitial-vacancy pairs, were revealed to form in both SWCNTs and DWCNTs after X-ray irradiation because these defects were entirely healed by thermal annealing. In order to clarify the structure of the X-ray induced defect in SWCNT and DWCNT, isochronal-annealing experiments were performed on the irradiated samples and the activation energy for defect healing was estimated. The intensity of D band (defect induced band) on Raman spectra was used as a measure of the density of X-ray induced defects. The experimental results were in good agreement with the simulated values using second order reaction model, which indicated that the defect healing was determined by the migration energy of interstitials on the carbon layer. We also found that the activation energy for defect healing of SWCNT and DWCNT were around 0.5 eV and 0.32 eV, respectively. The X-ray induced defects in SWCNTs were more stable than those in DWCNTs. Compared these estimated activation energies to previous theoretical reports, we concluded that bridge and/or dumbbell interstitials are formed in both SWCNT and DWCNT by X-ray irradiation.

36 MATERIALS SCIENCE↗
DOE OSTI2014

On the low carrier lifetime edge zone in multicrystalline silicon ingots

We have demonstrated the cause of low minority carrier lifetime corresponding to the edge zone of casting multicrystalline silicon ingots and its influence on the performance of solar cells. It is found that the concentration of substitutional carbon, interstitial oxygen, and dislocation density have no direct correlation with the low minority carrier lifetime in the edge zone. However, the distribution of interstitial iron exactly coincides with the minority carrier lifetime, indicating that iron contamination is mainly responsible for the lifetime degradation. After phosphorus diffusion gettering process, the low carrier lifetime region became narrower, and the concentration of interstitial iron is reduced by almost one order of magnitude. However, the carrier lifetime in the edge zone cannot be raised to average level. After celling process, the internal quantum efficiency map of the edge zone has a lower response to the long wavelength light, in accordance with the minority carrier lifetime distribution in this region. Therefore, the solar cells based on edge zones exhibit slightly lower efficiency than those conventional ones.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Effect of low-temperature annealing on the electronic- and band-structures of (Ga,Mn)As epitaxial layers

The effect of outdiffusion of Mn interstitials from (Ga,Mn)As epitaxial layers, caused by post-growth low-temperature annealing, on their electronic- and band-structure properties has been investigated by modulation photoreflectance (PR) spectroscopy. The annealing-induced changes in structural and magnetic properties of the layers were examined with high-resolution X-ray diffractometry and superconducting quantum interference device magnetometry, respectively. They confirmed an outdiffusion of Mn interstitials from the layers and an enhancement in their hole concentration, which were more efficient for the layer covered with a Sb cap acting as a sink for diffusing Mn interstitials. The PR results demonstrating a decrease in the band-gap-transition energy in the as-grown (Ga,Mn)As layers, with respect to that in the reference GaAs one, are interpreted by assuming a merging of the Mn-related impurity band with the GaAs valence band. Whereas an increase in the band-gap-transition energy caused by the annealing treatment of the (Ga,Mn)As layers is interpreted as a result of annealing-induced enhancement of the free-hole concentration and the Fermi level location within the valence band. The experimental results are consistent with the valence-band origin of itinerant holes mediating ferromagnetic ordering in (Ga,Mn)As, in agreement with the Zener model for ferromagnetic semiconductors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Reduction of phosphorus diffusion in germanium by fluorine implantation

The control of phosphorus (P) diffusion in germanium (Ge) is essential for the realisation of ultrashallow n-type junctions in Ge. This work reports a detailed study of the effect of fluorine (F) co-implantation on P diffusion in Ge. P and F profiles were characterized by secondary ion mass spectroscopy. The ion implantation damage was investigated using cross sectional transmission electron microscopy. It is shown that F co-implantation reduces the implanted P profile width and reduces both intrinsic and extrinsic P diffusion in Ge. A defect mediated mechanism for the strong influence of F co-implantation on P diffusion in Ge is proposed and invokes the formation of F{sub n}V{sub m} clusters in the F-amorphized Ge layer. A fraction of these F{sub n}V{sub m} clusters decorate the interstitial type end-of-range defects in the re-grown Ge layer and the rest react during re-growth with interstitial germanium atoms diffusing back from the amorphous crystalline interface. The Ge vacancies are then annihilated and mobile interstitial F is released and out diffuses from the surface. This results in a re-grown Ge layer which has a low vacancy concentration and in which the P diffusion rate is reduced. These results open the way to the realization of enhanced Ge n-type devices.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Electronic band gap reduction and intense luminescence in Co and Mn ion-implanted SiO{sub 2}

Cobalt and manganese ions are implanted into SiO{sub 2} over a wide range of concentrations. For low concentrations, the Co atoms occupy interstitial locations, coordinated with oxygen, while metallic Co clusters form at higher implantation concentrations. For all concentrations studied here, Mn ions remain in interstitial locations and do not cluster. Using resonant x-ray emission spectroscopy and Anderson impurity model calculations, we determine the strength of the covalent interaction between the interstitial ions and the SiO{sub 2} valence band, finding it comparable to Mn and Co monoxides. Further, we find an increasing reduction in the SiO{sub 2} electronic band gap for increasing implantation concentration, due primarily to the introduction of Mn- and Co-derived conduction band states. We also observe a strong increase in a band of x-ray stimulated luminescence at 2.75 eV after implantation, attributed to oxygen deficient centers formed during implantation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Percolative superconductivity in La{sub 2}CuO{sub 4.06} by lattice granularity patterns with scanning micro x-ray absorption near edge structure

The simplest cuprate superconductor La{sub 2}CuO{sub 4+y} with mobile oxygen interstitials exhibits a clear phase separation. It is known that oxygen interstitials enter into the rocksalt La{sub 2}O{sub 2+y} spacer layers forming oxygen interstitials rich puddles and poor puddles but only recently a bulk multiscale structural phase separation has been observed by using scanning micro X-ray diffraction. Here we get further information on their spatial distribution, using scanning La L{sub 3}-edge micro X-ray absorption near edge structure. Percolating networks of oxygen rich puddles are observed in different micrometer size portions of the crystals. Moreover, the complex surface resistivity shows two jumps associated to the onset of intra-puddle and inter-puddles percolative superconductivity. The similarity of oxygen doped La{sub 2}CuO{sub 4+y}, with the well established phase separation in iron selenide superconductors is also discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Oxygen and nitrogen diffusion in α-hafnium from first principles

We use a combination of density functional theory and multistate diffusion formalism to analyze the diffusion of oxygen and nitrogen in technologically important hafnium metal. Comparing the local density approximation and the Perdew-Burke-Ernzerhof version of the generalized gradient approximation, we find that a better description of the hafnium lattice in the latter results in the correct sequence of stable and transition states for oxygen interstitials leading to essentially quantitative agreement with experiment. For oxygen diffusion, we find an isotropic temperature-dependent diffusion coefficient of D=0.082e{sup −2.04/k{sub B}T}cm{sup 2}s{sup −1} utilizing interstitial sites with hexahedral and octahedral coordination. For the diffusivity of nitrogen, we find that an additional stable interstitial site, the crowdion site, exists and that the diffusion coefficient is D=0.15e{sup −2.68/k{sub B}T}cm{sup 2}s{sup −1}. Our results also reproduce the experimental observation that nitrogen diffusivity is lower than that of oxygen in hafnium.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Identification of photoluminescence P line in indium doped silicon as In{sub Si}-Si{sub i} defect

Indium and carbon co-implanted silicon was investigated by low-temperature photoluminescence spectroscopy. A photoluminescence peak in indium doped silicon (P line) was found to depend on the position of a silicon interstitial rich region, the existence of a SiN{sub x}:H/SiO{sub x} stack and on characteristic illumination and annealing steps. These results led to the conclusion that silicon interstitials are involved in the defect and that hydrogen impacts the defect responsible for the P line. By applying an unique illumination and annealing cycle we were able to link the P line defect with a defect responsible for degradation of charge carrier lifetime in indium as well as boron doped silicon. We deduced a defect model consisting of one acceptor and one silicon interstitial atom denoted by A{sub Si}-Si{sub i}, which is able to explain the experimental data of the P line as well as the light-induced degradation in indium and boron doped silicon. Using this model we identified the defect responsible for the P line as In{sub Si}-Si{sub i} in neutral charge state and C{sub 2v} configuration.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Comment on “Diffusion of n-type dopants in germanium” [Appl. Phys. Rev. 1, 011301 (2014)]

The authors of the above paper call into question recent evidence on the properties of self-interstitials, I, in Ge [Cowern et al., Phys. Rev. Lett. 110, 155501 (2013)]. We show that this judgment stems from invalid model assumptions during analysis of data on B marker-layer diffusion during proton irradiation, and that a corrected analysis fully supports the reported evidence. As previously stated, I-mediated self-diffusion in Ge exhibits two distinct regimes of temperature, T: high-T, dominated by amorphous-like mono-interstitial clusters—i-morphs—with self-diffusion entropy ≈30 k, and low-T, where transport is dominated by simple self-interstitials. In a transitional range centered on 475 °C both mechanisms contribute. The experimental I migration energy of 1.84 ± 0.26 eV reported by the Münster group based on measurements of self-diffusion during irradiation at 550 °C < T < 680 °C further establishes our proposed i-morph mechanism.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

First-principles study of the solid solution of hydrogen in lanthanum

Results from first-principles investigations of the energetical, structural, electronic, and vibrational properties of model structures probing the metal-rich region of the lanthanum-hydrogen system, i.e., the region of the solid solution of hydrogen in lanthanum, are presented. We have studied the site preference and the ordering tendency of hydrogen atoms interstitially bonded in close-packed lanthanum. Spatially separated hydrogen atoms have turned out to exhibit an energetical preference for the occupation of octahedral interstitial sites at low temperature. Indications for a reversal of the site preference in favor of the occupation of tetrahedral interstitial sites at elevated temperature have been found. Linear arrangements consisting of pairs of octahedrally and/or tetrahedrally coordinated hydrogen atoms collinearly bonded to a central lanthanum atom have turned out to be energetically favorable structure elements. Further stabilization is achieved if such hydrogen pairs are in turn linked together so that extended chains of La-H bonds are formed. Pair formation and chain linking counteract the energetical preference for octahedral coordination observed for separated hydrogen atoms.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2011

Radiation-induced damage and evolution of defects in Mo

The formation of defects in bcc Mo lattice as a result of 50-keV Xe bombardment is studied via atomistic simulation with an interatomic potential developed using the force-matching ab initio based approach. The defect evolution in the cascade is described. Diffusion and interaction of interstitials and vacancies are analyzed. Only small interstitial atom clusters form directly in the cascade. Larger clusters grow only via aggregation at temperatures up to 2000 K. Stable forms of clusters demonstrate one-dimensional diffusion with a very high diffusion coefficient and escape quickly to the open surface. Point vacancies have much lower diffusivity and do not aggregate. The possibility of a large prismatic vacancy loop formation near the impact surface as a result of fast recrystallization is revealed. The mobility of the vacancy dislocation loop segments is high, however, the motion of the entire loops is strongly hindered by neighbor point defects. This paper explains the existence of the large prismatic vacancy loops and the absence of the interstitial loops in the recent experiments with ion irradiation of Mo foils.

36 MATERIALS SCIENCE↗
DOE OSTI2011

First-principles study of noble gas impurities and defects in UO{sub 2}

We performed a series of density functional theory + U (DFT + U) calculations to explore the energetics of various defects in UO{sub 2}, i.e., noble gases (He, Ne, Ar, Kr, Xe), Schottky defects, and the interaction between these defects. We found the following: (1) collinear antiferromagnetic UO{sub 2} has an energy-lowering distortion of the oxygen sublattice from ideal fluorite positions; (2) DFT + U qualitatively affects the formation volume of Schottky defect clusters in UO{sub 2} (without U the formation volume is negative, but including U the formation volume is positive); (3) the configuration of the Schottky defect cluster is dictated by a competition between electrostatic and surface energy effects; (4) the incorporation energy of inserting noble gas atoms into an interstitial site has a strong dependence on the volume of the noble gas atom, corresponding to the strain it causes in the interstitial site, from He (0.98 eV) to Xe (9.73 eV); (5) the energetics of each of the noble gas atoms incorporated in Schottky defects show strong favorable binding, due to strain relief associated with moving the noble gas atom from the highly strained interstitial position into the vacant space of the Schottky defect; and (6) for argon, krypton, and xenon, the binding energy of a noble gas impurity with the Schottky defect is larger than the formation energy of a Schottky defect, thereby making the formation of Schottky defects thermodynamically favorable in the presence of these large impurities.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Ab initio thermodynamic characteristics of the formation of oxygen vacancies, and boron, carbon, and nitrogen impurity centers in anatase

Using the ab initio projector augmented wave (PAW) method, calculations are performed for the electronic energy-band structure of titanium dioxide having the structure of anatase doped with boron, nitrogen, and carbon. Thermodynamic characteristics are determined for the formation of impurity centers, such as the preference energy for the interstitial position, the energy of impurity oxidation, and the energy of oxygen vacancy formation. It is shown that under the conditions of thermodynamic equilibrium the interstitial position of boron atoms is stable, whereas carbon atoms, depending on the oxygen pressure, can occupy both interstitial positions and substitutional positions of oxygen atoms, and nitrogen atoms replace oxygen atoms. It is shown that the presence of oxygen vacancies promotes the thermodynamic stability of carbon and nitrogen atoms. The obtained densities of electronic states correspond to ESR spectroscopy data, which indicates the presence of spin-polarized electrons in the states of the oxygen vacancy.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Temperature Dependence of the Lattice Parameters of Cu{sub 2 –} {sub x}Se (0.03 ≤ x ≤ 0.23) Powders Fabricated by Mechanochemical Synthesis

Abstract—The Cu{sub 2 –} {sub x}Se (0.03 ≤ x ≤ 0.23) powders fabricated by mechanochemical synthesis have been studied by X-ray diffraction. The in situ study has been carried out for the temperature dependences of the lattice parameters, the structures, and the phase compositions of the powders in the temperature range 25–350°C. The powder compositions are shown to differ from the charge compositions and are shifted to lower copper concentrations. The estimation of peak half-widths of the cubic β phase indicates an increase in the structure imperfection after the phase transition from the α phase to the β phase of Cu{sub 2 –} {sub x}Se at ~140°C. It is shown that the superpositions of the subtraction solutions (copper vacancies) and interstitials solutions (copper atoms in interstitial sites), whose proportion is changed as a function of temperature and the deviation from stoichiometry, are in the thermodynamic equilibrium in the copper selenide solid solution at room temperature. The change in the slope of the dependence of the lattice parameter of the powder Cu{sub 2 –} {sub x}Se samples on the composition (0.03 ≤ x ≤ 0.23) in the temperature range 25–350°C enables the suggestion that interstitial copper atom concentration increases with temperature and deviation from stoichiometry.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2012

Selective Purcell enhancement of defect emission in ZnO thin films

A zinc interstitial defect present but unobservable in ZnO thin films annealed at 500 C in oxygen or in atmosphere was selectively detected by interaction of the film with an Ag surface-plasmon polariton. The time-dependent differential reflectivity of the ZnO near the ZnO/MgO interface exhibited a subpicosecond decay followed by a several nanosecond recovery, consistent with the Purcell-enhanced Zn interstitial luminescence seen in Ag ZnO heterostructures. Heterostructures annealed at other temperatures showed significantly greater band-edge photoluminescence and no evidence of the Zn interstitial defect.

36 MATERIALS SCIENCE↗