Defective boron nitride nanotubes: mechanical properties, electronic structures and failure behaviors

NASA Astrophysics Data System (ADS)

Wang, Huan; Ding, Ning; Zhao, Xian; Wu, Chi-Man Lawrence

2018-03-01

Due to their excellent physical and chemical characteristics, boron nitride nanotubes (BNNTs) are regarded as a complementary addition to carbon nanotubes. Pioneer studies have demonstrated that defects in carbon nanotubes are considered tools for tuning the physical properties of these materials. In the present work, investigation on the mechanical and electronic properties of pristine and defective BNNTs was performed using the density functional theory method. The analysis on the intrinsic strength, stiffness, and failure critical strain of different types of BNNTs was conducted systematically. The computing results showed that the intrinsic strength of BNNTs decreased linearly with the increased Stone-Wales (SW) defect density around the axis. The SW defect density along the axis played a minor role on the changing of mechanical properties of BNNTs. The BNNT with a B vacancy expressed higher intrinsic strength than that of the N vacancy model. The final failure of the pristine BNNTs was due to the fracture of the Type1 bonds under the mechanical strain. Defects like SW or vacancy are served as the initial break site of BNNTs. Applying strain or creating defects are both effective methods for reducing the band gap of BNNTs.

Density functional theory study of atomic and electronic properties of defects in reduced anatase TiO2 nanocrystals

NASA Astrophysics Data System (ADS)

Morita, Kazuki; Yasuoka, Kenji

2018-03-01

Anatase TiO2 nanocrystals have received considerable attention owing to their promising applications in photocatalysis, photovoltaics, and fuel cells. Although experimental evidence has shown that the performance of nanocrystals can be significantly improved through reduction, the mechanistic basis of this enhancement remains unclear. To shed a light on the chemistry of reduced anatase TiO2 nanocrystals, density functional theory were used to investigate the properties of defects and excess electrons. We demonstrated that oxygen vacancies are stable both on the surface and at the sub-surface of the nanocrystal, while titanium interstitials prefer sub-surface sites. Different defect locations possessed different excess electron structures, which contributed to deep and shallow states in the band gap of the nanocrystals. Furthermore, valence band tailing was observed, resulting in band gap narrowing. The theoretical results presented here deepen our understanding, and show the potential of defects to considerably change the macroscopic properties of anatase TiO2 nanocrystals.

Development of Zinc Tin Nitride for Application as an Earth Abundant Photovoltaic Absorber

NASA Astrophysics Data System (ADS)

Fioretti, Angela N.

In recent years, many new potential absorber materials based on earth-abundant and non-toxic elements have been predicted. These materials, often made in thin film form and known to absorb light 10-1000 times more e ciently than crystalline silicon, could lower module cost and enable broader solar deployment. One such material is zinc tin nitride (ZnSnN 2), a II-IV-nitride analog of the III-nitride materials, which was identified as a suitable solar absorber due to its direct bandgap, large absorption coefficient, and disorder-driven bandgap tunability. Despite these desirable properties, initial attempts at synthesis resulted in degenerate n-type carrier density. Computational work on the point defect formation energies for this material revealed three donor defects were likely the cause; specifically SnZn antisites, VN sites, and ON substitutions. Given this framework, a defect-driven hypothesis was proposed as a starting point for the present work: if each donor defect could be addressed by tuning deposition parameters, n-type degeneracy may be defeated. By using combinatorial co- sputtering to grow compositionally-graded thin film samples, n-type carrier density was reduced by two orders of magnitude compared to state-of-the-art. This reduction in carrier density was observed for zinc-rich samples, which supported the defect-driven hypothesis initially proposed. These results and their implications are the topic of Chapter 2. Further carrier density control in zinc-rich ZTN was achieved via hydrogen incorporation and post-growth annealing. This strategy was hypothesized to operate by passivating acceptor defects to avoid self-compensation, which were then activated by hydrogen drive- out upon annealing. Carrier density was reduced another order of magnitude using this technique, which is presented in Chapter 3. After defeating n-type degeneracy, a deeper understanding of the electronic structure was pursued. Photoluminescence (PL) was used to study electronic structure and recombination pathways in zinc-rich ZTN, and excitonic emission was observed despite its many crystallographic defects. PL results are presented in Chapter 4. Ultimately, this work has advanced the field of ZTN research both technologically and scientifically, by providing strategies for self-doping control and identifying critical defect interactions giving rise to n-type degeneracy and carrier density reduction.

Huge critical current density and tailored superconducting anisotropy in SmFeAsO₀.₈F₀.₁₅ by low-density columnar-defect incorporation.

PubMed

Fang, L; Jia, Y; Mishra, V; Chaparro, C; Vlasko-Vlasov, V K; Koshelev, A E; Welp, U; Crabtree, G W; Zhu, S; Zhigadlo, N D; Katrych, S; Karpinski, J; Kwok, W K

2013-01-01

Iron-based superconductors could be useful for electricity distribution and superconducting magnet applications because of their relatively high critical current densities and upper critical fields. SmFeAsO₀.₈F₀.₁₅ is of particular interest as it has the highest transition temperature among these materials. Here we show that by introducing a low density of correlated nano-scale defects into this material by heavy-ion irradiation, we can increase its critical current density to up to 2 × 10⁷ A cm⁻² at 5 K--the highest ever reported for an iron-based superconductor--without reducing its critical temperature of 50 K. We also observe a notable reduction in the thermodynamic superconducting anisotropy, from 8 to 4 upon irradiation. We develop a model based on anisotropic electron scattering that predicts that the superconducting anisotropy can be tailored via correlated defects in semimetallic, fully gapped type II superconductors.

Advances in low-defect multilayers for EUVL mask blanks

NASA Astrophysics Data System (ADS)

Folta, James A.; Davidson, J. Courtney; Larson, Cindy C.; Walton, Christopher C.; Kearney, Patrick A.

2002-07-01

Low-defect multilayer coatings are required to fabricate mask blanks for Extreme Ultraviolet Lithography (EUVL). The mask blanks consist of high reflectance EUV multilayers on low thermal expansion substrates. A defect density of 0.0025 printable defects/cm2 for both the mask substrate and the multilayer is required to provide a mask blank yield of 60 percent. Current low defect multilayer coating technology allows repeated coating-added defect levels of 0.05/cm2 for defects greater than 90 nm polystyrene latex sphere (PSL) equivalent size for lots of 20 substrates. Extended clean operation of the coating system at levels below 0.08/cm2 for 3 months of operation has also been achieved. Two substrates with zero added defects in the quality area have been fabricated, providing an existence proof that ultra low defect coatings are possible. Increasing the ion source-to-target distance from 410 to 560 mm to reduce undesired coating of the ion source caused the defect density to increase to 0.2/cm2. Deposition and etching diagnostic witness substrates and deposition pinhole cameras showed a much higher level of ion beam spillover (ions missing the sputter target) than expected. Future work will quantify beam spillover, and test designs to reduce spillover, if it is confirmed to be the cause of the increased defect level. The LDD system will also be upgraded to allow clean coating of standard format mask substrates. The upgrade will confirm that the low defect process developed on Si wafers is compatible with the standard mask format 152 mm square substrates, and will provide a clean supply of EUVL mask blanks needed to support development of EUVL mask patterning processes and clean mask handling technologies.

Surface Oxidation of the High-Strength Steels Electrodeposited with Cu or Fe and the Resultant Defect Formation in Their Coating during the Following Galvanizing and Galvannealing Processes

NASA Astrophysics Data System (ADS)

Choi, Yun-Il; Beom, Won-Jin; Park, Chan-Jin; Paik, Doojin; Hong, Moon-Hi

2010-12-01

This study examined the surface oxidation of high-strength steels electrodeposited with Cu or Fe and the resultant defect formation in their coating during the following galvanizing and galvannealing processes. The high-strength steels were coated with an Cu or Fe layer by the electroplating method. Then, the coated steels were annealed in a reducing atmosphere, dipped in a molten zinc, and finally transformed into galvannealed steels through the galvannealing process. The formation of Si and Mn oxides on the surface of the high-strength steel was effectively suppressed, and the density of surface defects on the galvanized steel was significantly reduced by the pre-electrodeposition of Cu and Fe. This effect was more prominent for the steels electrodeposited at higher cathodic current densities. The finer electrodeposit layer formed at higher cathodic current density on the steels enabled the suppression of partial surface oxidation by Mn or Si and better wetting of Zn on the surface of the steels in the following galvanizing process. Furthermore, the pre-electrodeposited steels exhibited a smoother surface without surface cracks after the galvannealing process compared with the untreated steel. The diffusion of Fe and Zn in the Zn coating layer in the pre-electrodeposited steels appears to occur more uniformly during the galvannealing process due to the low density of surface defects induced by oxides.

Point defect weakened thermal contraction in monolayer graphene

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zha, Xian-Hu; Department of Physics, University of Science and Technology of China, Hefei; USTC-CityU Joint Advanced Research Centre, Suzhou 215123

We investigate the thermal expansion behaviors of monolayer graphene and three configurations of graphene with point defects, namely the replacement of one carbon atom with a boron or nitrogen atom, or of two neighboring carbon atoms by boron-nitrogen atoms, based on calculations using first-principles density functional theory. It is found that the thermal contraction of monolayer graphene is significantly decreased by point defects. Moreover, the corresponding temperature for negative linear thermal expansion coefficient with the maximum absolute value is reduced. The cause is determined to be point defects that enhance the mechanical strength of graphene and then reduce the amplitudemore » and phonon frequency of the out-of-plane acoustic vibration mode. Such defect weakening of graphene thermal contraction will be useful in nanotechnology to diminish the mismatching or strain between the graphene and its substrate.« less

Hydrogen-related defects in hydrogenated amorphous semiconductors

NASA Astrophysics Data System (ADS)

Jin, Shu; Ley, Lothar

1991-07-01

One of the key steps in the formation of glow-discharge-deposited (GD) a-Si:H or a-Ge:H films by plasma deposition from the gas phase is the elimination of excess hydrogen from the growth surface which is necessary for the cross linking of the Si or Ge network and the reduction of the defect density associated with the hydrogen-rich surface layer. The high defect density (~1018 cm-3) in a growing surface layer can, depending on preparation conditions, be either reduced (to ~1016 cm-3) or be trapped in the bulk upon subsequent growth, as evidenced by a great deal of data. However, little is known about its origin and implication. We have investigated the change in electronic structure related with this process using UHV-evaporated a-Ge as a model system, subjected to thermal hydrogenation, plasma hydrogenation, and various annealing cycles. The density of occupied states in the pseudogap of the a-Ge(:H) surface (probing depth ~50 Å) was determined with total-yield photoelectron spectroscopy. In this way, effects of thermal annealing, hydrogenation, and ion bombarding on the near-surface defect density could be studied. We identify in room-temperature (RT) hydrogenated a-Ge:H another defect at about Ev+0.45 eV in addition to the dangling-bond defect. This defect exists at the initial stage of hydrogen incorporation, decreases upon ~250 °C annealing, and is restored upon RT rehydrogenation. Therefore we suspect that this defect is hydrogen induced and concomitant with the formation of unexpected bondings [both multiply bonded XHx (X=Si or Ge and x=2 and 3) and polyhydride (XH2)n configurations] favored at RT hydrogenation. As a possible candidate we suggest the Ge-H-Ge three-center bond in which one electron is placed in a nonbonding orbital that gives rise to the paramagnetic state in the gap of a-Ge:H observed here. This defect also accounts for the large defect density at the growing surface in the optimized plasma chemical-vapor-deposition process, where the special bonding configurations mentioned above are the predominant species. The formation and annealing of this defect will be discussed.

Strain-Compensated InGaAsP Superlattices for Defect Reduction of InP Grown on Exact-Oriented (001) Patterned Si Substrates by Metal Organic Chemical Vapor Deposition.

PubMed

Megalini, Ludovico; Šuran Brunelli, Simone Tommaso; Charles, William O; Taylor, Aidan; Isaac, Brandon; Bowers, John E; Klamkin, Jonathan

2018-02-26

We report on the use of InGaAsP strain-compensated superlattices (SC-SLs) as a technique to reduce the defect density of Indium Phosphide (InP) grown on silicon (InP-on-Si) by Metal Organic Chemical Vapor Deposition (MOCVD). Initially, a 2 μm thick gallium arsenide (GaAs) layer was grown with very high uniformity on exact oriented (001) 300 mm Si wafers; which had been patterned in 90 nm V-grooved trenches separated by silicon dioxide (SiO₂) stripes and oriented along the [110] direction. Undercut at the Si/SiO₂ interface was used to reduce the propagation of defects into the III-V layers. Following wafer dicing; 2.6 μm of indium phosphide (InP) was grown on such GaAs-on-Si templates. InGaAsP SC-SLs and thermal annealing were used to achieve a high-quality and smooth InP pseudo-substrate with a reduced defect density. Both the GaAs-on-Si and the subsequently grown InP layers were characterized using a variety of techniques including X-ray diffraction (XRD); atomic force microscopy (AFM); transmission electron microscopy (TEM); and electron channeling contrast imaging (ECCI); which indicate high-quality of the epitaxial films. The threading dislocation density and RMS surface roughness of the final InP layer were 5 × 10⁸/cm² and 1.2 nm; respectively and 7.8 × 10⁷/cm² and 10.8 nm for the GaAs-on-Si layer.

Strain-Compensated InGaAsP Superlattices for Defect Reduction of InP Grown on Exact-Oriented (001) Patterned Si Substrates by Metal Organic Chemical Vapor Deposition

PubMed Central

Megalini, Ludovico; Šuran Brunelli, Simone Tommaso; Charles, William O.; Taylor, Aidan; Isaac, Brandon; Klamkin, Jonathan

2018-01-01

We report on the use of InGaAsP strain-compensated superlattices (SC-SLs) as a technique to reduce the defect density of Indium Phosphide (InP) grown on silicon (InP-on-Si) by Metal Organic Chemical Vapor Deposition (MOCVD). Initially, a 2 μm thick gallium arsenide (GaAs) layer was grown with very high uniformity on exact oriented (001) 300 mm Si wafers; which had been patterned in 90 nm V-grooved trenches separated by silicon dioxide (SiO2) stripes and oriented along the [110] direction. Undercut at the Si/SiO2 interface was used to reduce the propagation of defects into the III–V layers. Following wafer dicing; 2.6 μm of indium phosphide (InP) was grown on such GaAs-on-Si templates. InGaAsP SC-SLs and thermal annealing were used to achieve a high-quality and smooth InP pseudo-substrate with a reduced defect density. Both the GaAs-on-Si and the subsequently grown InP layers were characterized using a variety of techniques including X-ray diffraction (XRD); atomic force microscopy (AFM); transmission electron microscopy (TEM); and electron channeling contrast imaging (ECCI); which indicate high-quality of the epitaxial films. The threading dislocation density and RMS surface roughness of the final InP layer were 5 × 108/cm2 and 1.2 nm; respectively and 7.8 × 107/cm2 and 10.8 nm for the GaAs-on-Si layer. PMID:29495381

Electronic structure and relative stability of the coherent and semi-coherent HfO2/III-V interfaces

NASA Astrophysics Data System (ADS)

Lahti, A.; Levämäki, H.; Mäkelä, J.; Tuominen, M.; Yasir, M.; Dahl, J.; Kuzmin, M.; Laukkanen, P.; Kokko, K.; Punkkinen, M. P. J.

2018-01-01

III-V semiconductors are prominent alternatives to silicon in metal oxide semiconductor devices. Hafnium dioxide (HfO2) is a promising oxide with a high dielectric constant to replace silicon dioxide (SiO2). The potentiality of the oxide/III-V semiconductor interfaces is diminished due to high density of defects leading to the Fermi level pinning. The character of the harmful defects has been intensively debated. It is very important to understand thermodynamics and atomic structures of the interfaces to interpret experiments and design methods to reduce the defect density. Various realistic gap defect state free models for the HfO2/III-V(100) interfaces are presented. Relative energies of several coherent and semi-coherent oxide/III-V semiconductor interfaces are determined for the first time. The coherent and semi-coherent interfaces represent the main interface types, based on the Ga-O bridges and As (P) dimers, respectively.

The role of nitrogen doping in ALD Ta2O5 and its influence on multilevel cell switching in RRAM

NASA Astrophysics Data System (ADS)

Sedghi, N.; Li, H.; Brunell, I. F.; Dawson, K.; Potter, R. J.; Guo, Y.; Gibbon, J. T.; Dhanak, V. R.; Zhang, W. D.; Zhang, J. F.; Robertson, J.; Hall, S.; Chalker, P. R.

2017-03-01

The role of nitrogen doping on the stability and memory window of resistive state switching in N-doped Ta2O5 deposited by atomic layer deposition is elucidated. Nitrogen incorporation increases the stability of resistive memory states which is attributed to neutralization of electronic defect levels associated with oxygen vacancies. The density functional simulations with the screened exchange hybrid functional approximation show that the incorporation of nitrogen dopant atoms in the oxide network removes the O vacancy midgap defect states, thus nullifying excess defects and eliminating alternative conductive paths. By effectively reducing the density of vacancy-induced defect states through N doping, 3-bit multilevel cell switching is demonstrated, consisting of eight distinctive resistive memory states achieved by either controlling the set current compliance or the maximum voltage during reset. Nitrogen doping has a threefold effect: widening the switching memory window to accommodate the more intermediate states, improving the stability of states, and providing a gradual reset for multi-level cell switching during reset. The N-doped Ta2O5 devices have relatively small set and reset voltages (< 1 V) with reduced variability due to doping.

A hybrid density functional study of silicon and phosphorus doped hexagonal boron nitride monolayer

NASA Astrophysics Data System (ADS)

Mapasha, R. E.; Igumbor, E.; Chetty, N.

2016-10-01

We present a hybrid density functional study of silicon (Si) and phosphorus (P) doped hexagonal boron nitride (h-BN). The local geometry, electronic structure and thermodynamic stability of Si B , Si N , P B and P N are examined using hybrid Heyd-Scuseria- Ernzerhof (HSE) functional. The defect induced buckling and the local bond distances around the defect are sensitive to charge state modulation q = -2, -1, 0, +1 and +2. The +1 charge state is found to be the most energetically stable state and significantly reduces the buckling. Based on the charge state thermodynamic transition levels, we noted that the Si N , Si N and P B defects are too deep to be ionized, and can alter the optical properties of h-BN material.

High-density defects on PdAg nanowire networks as catalytic hot spots for efficient dehydrogenation of formic acid and reduction of nitrate.

PubMed

Liu, Hu; Yu, Yongsheng; Yang, Weiwei; Lei, Wenjuan; Gao, Manyi; Guo, Shaojun

2017-07-13

Controlling the surface defects of nanocrystals is a new way of tuning/boosting their catalytic properties. Herein, we report networked PdAg nanowires (NWs) with high-density defects as catalytic hot spots for efficient catalytic dehydrogenation of formic acid (FA) and catalytic reduction of nitrates. The networked PdAg NWs exhibit composition-dependent catalytic activity for the dehydrogenation reaction of FA without any additive, with Pd 5 Ag 5 NWs exhibiting the highest activity. They also show good durability, reflected by the retention of their initial activity during the dehydrogenation reaction of FA even after five cycles. Their initial TOF is 419 h -1 at 60 °C in water solution, much higher than those of the most Pd-based catalysts with a support. Moreover, they can efficiently reduce nitrates to alleviate nitrate pollution in water (conversion yield >99%). This strategy opens up a new green synthetic technique to design support-free heterogeneous catalysts with high-density defects as catalytic hot spots for efficient dehydrogenation catalysis of FA to meet the requirement of fuel cell applications and catalytic reduction of nitrates in water polluted with nitrates.

Minimizing performance degradation induced by interfacial recombination in perovskite solar cells through tailoring of the transport layer electronic properties

NASA Astrophysics Data System (ADS)

Xu, Liang; Molaei Imenabadi, Rouzbeh; Vandenberghe, William G.; Hsu, Julia W. P.

2018-03-01

The performance of hybrid organic-inorganic metal halide perovskite solar cells is investigated using one-dimensional drift-diffusion device simulations. We study the effects of interfacial defect density, doping concentration, and electronic level positions of the charge transport layer (CTL). Choosing CTLs with a favorable band alignment, rather than passivating CTL-perovskite interfacial defects, is shown to be beneficial for maintaining high power-conversion efficiency, due to reduced minority carrier density arising from a favorable local electric field profile. Insights from this study provide theoretical guidance on practical selection of CTL materials for achieving high-performance perovskite solar cells.

Low defect densities in molecular beam epitaxial GaAs achieved by isoelectronic In doping

NASA Technical Reports Server (NTRS)

Bhattacharya, P. K.; Dhar, S.; Berger, P.; Juang, F.-Y.

1986-01-01

A study has been made of the effects of adding small amounts of In (0.2-1.2 pct) to GaAs grown by molecular beam epitaxy. The density of four electron traps decreases in concentration by an order of magnitude, and the peak intensities of prominent emissions in the excitonic spectra are reduced with increase in In content. Based on the higher surface migration rate of In, compared to Ga, at the growth temperatures it is apparent that the traps and the excitonic transitions are related to point defects. This agrees with earlier observations by Briones and Collins (1982) and Skromme et al. (1985).

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Yanhong; Gao, Ping; Li, La

Pure Si{sub x}C{sub 1−x} (x > 0.5) and B-containing Si{sub x}C{sub 1−x} (x > 0.5) based resistive switching devices (RSD) with the structure of Ag/Si{sub x}C{sub 1−x}/p-Si were fabricated and their switching characteristics and mechanism were investigated systematically. Percolation mechanism through trapping/ de-trapping at defect states was suggested for the switching process. Through the introduction of B atoms into Si{sub x}C{sub 1−x}, the density of defect states was reduced, then, the SET and RESET voltages were also decreased. Based on the percolation theory, the dependence of SET/RESET voltage on the density of defect states was analyzed. These results supply a deep understanding for themore » SiC-based RSD, which have a potential application in extreme ambient conditions.« less

A review of the synthesis of reduced defect density InxGa1-xN for all indium compositions

NASA Astrophysics Data System (ADS)

Clinton, Evan A.; Vadiee, Ehsan; Fabien, Chloe A. M.; Moseley, Michael W.; Gunning, Brendan P.; Doolittle, W. Alan; Fischer, Alec M.; Wei, Yong O.; Xie, Hongen; Ponce, Fernando A.

2017-10-01

A review of metal rich and nitrogen rich (N-rich), low-temperature grown InxGa1-xN is provided, focusing on two low-temperature approaches that have resulted in non-phase separated InxGa1-xN. The metal modulated epitaxy (MME) and N-rich, low temperature approaches to the reduction of defects in InxGa1-xN are described and are capable of growing InxGa1-xN throughout the miscibility gap. MME films remain smooth at all thicknesses but show device quality material primarily for x < 0.2 and x > 0.6. Low temperature, N-rich grown films show a critical thickness extend well beyond the theoretical values and results in slower relaxation through the 0.2 < x < 0.6 range most interesting for light emitters and solar cells. This reduced defect density results in improved optical emission, but due to increased roughening with increased thickness, low temperature, N-rich films are limited to thin layers. Future thick InxGa1-xN substrates are necessary to increase design freedom, as well as improve optoelectronic device performance. Initial results with films up to 800 nm are shown to display evidence of defect annihilation which could be promising for future thick optoelectronic templates and thick devices.

Defect detection and control in an analog CMOS process

NASA Astrophysics Data System (ADS)

Taucher, Franz; Evans, Ivor R.

1996-09-01

Over the last 12 months, Austria Mikro Systeme has installed an even more rigorous system of defect density measurement, monitoring and control in its facility at Unterpremstatten. To accomplish this, 2 test devices (Medusa 1 and 2) were designed which allow possible defects in all layers of the process to be located. These devices are 8 by 9 mm2 in area and contain various structures to quantify the density of defects causing continuity, bridging and inter-layer isolation failure. The devices move through the waferfab receiving all process steps with the usual handling and operator procedures, from which it is clear, that the density of defects measured is representative of that of normal production material. The wafers are tested electrically using a Keithley S450, and data analysis is done with RS1 and EXCEL. By using yield models available from the literature, the correspondence in yield estimates made in this way and actual production yields were generally within 3%. Applying this technique allows the yield loss mechanisms to be isolated and then prioritized. The chipset identified several areas within the process which required special attention. These included implant optimization to reduce gate oxide damage, defect reduction in the metal-etch process, increased leakage currents caused by implant channeling and second poly etch-control to avoid 'bridging' around poly 1 periphery. Successful actions at these points have led to a significant improvement in wafer probe yields at Austria Mikro Systeme.

Optical signatures of deep level defects in Ga2O3

NASA Astrophysics Data System (ADS)

Gao, Hantian; Muralidharan, Shreyas; Pronin, Nicholas; Karim, Md Rezaul; White, Susan M.; Asel, Thaddeus; Foster, Geoffrey; Krishnamoorthy, Sriram; Rajan, Siddharth; Cao, Lei R.; Higashiwaki, Masataka; von Wenckstern, Holger; Grundmann, Marius; Zhao, Hongping; Look, David C.; Brillson, Leonard J.

2018-06-01

We used depth-resolved cathodoluminescence spectroscopy and surface photovoltage spectroscopy to measure the effects of near-surface plasma processing and neutron irradiation on native point defects in β-Ga2O3. The near-surface sensitivity and depth resolution of these optical techniques enabled us to identify spectral changes associated with removing or creating these defects, leading to identification of one oxygen vacancy-related and two gallium vacancy-related energy levels in the β-Ga2O3 bandgap. The combined near-surface detection and processing of Ga2O3 suggests an avenue for identifying the physical nature and reducing the density of native point defects in this and other semiconductors.

The Dielectric Permittivity of Crystals in the Reduced Hartree-Fock Approximation

NASA Astrophysics Data System (ADS)

Cancès, Éric; Lewin, Mathieu

2010-07-01

In a recent article (Cancès et al. in Commun Math Phys 281:129-177, 2008), we have rigorously derived, by means of bulk limit arguments, a new variational model to describe the electronic ground state of insulating or semiconducting crystals in the presence of local defects. In this so-called reduced Hartree-Fock model, the ground state electronic density matrix is decomposed as {γ = γ^0_per + Q_{ν,\\varepsilon_F}}, where {γ^0_per} is the ground state density matrix of the host crystal and {Q_{ν,\\varepsilon_F}} the modification of the electronic density matrix generated by a modification ν of the nuclear charge of the host crystal, the Fermi level ɛ F being kept fixed. The purpose of the present article is twofold. First, we study in more detail the mathematical properties of the density matrix {Q_{ν,\\varepsilon_F}} (which is known to be a self-adjoint Hilbert-Schmidt operator on {L^2(mathbb{R}^3)}). We show in particular that if {int_{mathbb{R}^3} ν neq 0, Q_{ν,\\varepsilon_F}} is not trace-class. Moreover, the associated density of charge is not in {L^1(mathbb{R}^3)} if the crystal exhibits anisotropic dielectric properties. These results are obtained by analyzing, for a small defect ν, the linear and nonlinear terms of the resolvent expansion of {Q_{ν,\\varepsilon_F}}. Second, we show that, after an appropriate rescaling, the potential generated by the microscopic total charge (nuclear plus electronic contributions) of the crystal in the presence of the defect converges to a homogenized electrostatic potential solution to a Poisson equation involving the macroscopic dielectric permittivity of the crystal. This provides an alternative (and rigorous) derivation of the Adler-Wiser formula.

Self-assembled Multilayers of Silica Nanospheres for Defect Reduction in Non- and Semipolar Gallium Nitride Epitaxial Layers

PubMed Central

2015-01-01

Non- and semipolar GaN have great potential to improve the efficiency of light emitting devices due to much reduced internal electric fields. However, heteroepitaxial GaN growth in these crystal orientations suffers from very high dislocation and stacking faults densities. Here, we report a facile method to obtain low defect density non- and semipolar heteroepitaxial GaN via selective area epitaxy using self-assembled multilayers of silica nanospheres (MSN). Nonpolar (11–20) and semipolar (11–22) GaN layers with high crystal quality have been achieved by epitaxial integration of the MSN and a simple one-step overgrowth process, by which both dislocation and basal plane stacking fault densities can be significantly reduced. The underlying defect reduction mechanisms include epitaxial growth through the MSN covered template, island nucleation via nanogaps in the MSN, and lateral overgrowth and coalescence above the MSN. InGaN/GaN multiple quantum wells structures grown on a nonpolar GaN/MSN template show more than 30-fold increase in the luminescence intensity compared to a control sample without the MSN. This self-assembled MSN technique provides a new platform for epitaxial growth of nitride semiconductors and offers unique opportunities for improving the material quality of GaN grown on other orientations and foreign substrates or heteroepitaxial growth of other lattice-mismatched materials. PMID:27065755

Experimental investigation of localized stress-induced leakage current distribution in gate dielectrics using array test circuit

NASA Astrophysics Data System (ADS)

Park, Hyeonwoo; Teramoto, Akinobu; Kuroda, Rihito; Suwa, Tomoyuki; Sugawa, Shigetoshi

2018-04-01

Localized stress-induced leakage current (SILC) has become a major problem in the reliability of flash memories. To reduce it, clarifying the SILC mechanism is important, and statistical measurement and analysis have to be carried out. In this study, we applied an array test circuit that can measure the SILC distribution of more than 80,000 nMOSFETs with various gate areas at a high speed (within 80 s) and a high accuracy (on the 10-17 A current order). The results clarified that the distributions of localized SILC in different gate areas follow a universal distribution assuming the same SILC defect density distribution per unit area, and the current of localized SILC defects does not scale down with the gate area. Moreover, the distribution of SILC defect density and its dependence on the oxide field for measurement (E OX-Measure) were experimentally determined for fabricated devices.

Driving down defect density in composite EUV patterning film stacks

NASA Astrophysics Data System (ADS)

Meli, Luciana; Petrillo, Karen; De Silva, Anuja; Arnold, John; Felix, Nelson; Johnson, Richard; Murray, Cody; Hubbard, Alex; Durrant, Danielle; Hontake, Koichi; Huli, Lior; Lemley, Corey; Hetzer, Dave; Kawakami, Shinichiro; Matsunaga, Koichi

2017-03-01

Extreme ultraviolet lithography (EUVL) technology is one of the leading candidates for enabling the next generation devices, for 7nm node and beyond. As the technology matures, further improvement is required in the area of blanket film defectivity, pattern defectivity, CD uniformity, and LWR/LER. As EUV pitch scaling approaches sub 20 nm, new techniques and methods must be developed to reduce the overall defectivity, mitigate pattern collapse and eliminate film related defect. IBM Corporation and Tokyo Electron Limited (TELTM) are continuously collaborating to develop manufacturing quality processes for EUVL. In this paper, we review key defectivity learning required to enable 7nm node and beyond technology. We will describe ongoing progress in addressing these challenges through track-based processes (coating, developer, baking), highlighting the limitations of common defect detection strategies and outlining methodologies necessary for accurate characterization and mitigation of blanket defectivity in EUV patterning stacks. We will further discuss defects related to pattern collapse and thinning of underlayer films.

Density functional theory study of defects in unalloyed δ-Pu

DOE PAGES

Hernandez, S. C.; Freibert, F. J.; Wills, J. M.

2017-03-19

Using density functional theory, we explore in this paper various classical point and complex defects within the face-centered cubic unalloyed δ-plutonium matrix that are potentially induced from self-irradiation. For plutonium only defects, the most energetically stable defect is a distorted split-interstitial. Gallium, the δ-phase stabilizer, is thermodynamically stable as a substitutional defect, but becomes unstable when participating in a complex defect configuration. Finally, complex uranium defects may thermodynamically exist as uranium substitutional with neighboring plutonium interstitial and stabilization of uranium within the lattice is shown via partial density of states and charge density difference plots to be 5f hybridization betweenmore » uranium and plutonium.« less

Density functional theory study of defects in unalloyed δ-Pu

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hernandez, S. C.; Freibert, F. J.; Wills, J. M.

Using density functional theory, we explore in this paper various classical point and complex defects within the face-centered cubic unalloyed δ-plutonium matrix that are potentially induced from self-irradiation. For plutonium only defects, the most energetically stable defect is a distorted split-interstitial. Gallium, the δ-phase stabilizer, is thermodynamically stable as a substitutional defect, but becomes unstable when participating in a complex defect configuration. Finally, complex uranium defects may thermodynamically exist as uranium substitutional with neighboring plutonium interstitial and stabilization of uranium within the lattice is shown via partial density of states and charge density difference plots to be 5f hybridization betweenmore » uranium and plutonium.« less

Reduced Heme Levels Underlie the Exponential Growth Defect of the Shewanella oneidensis hfq Mutant

PubMed Central

Mezoian, Taylor; Hunt, Taylor M.; Keane, Meaghan L.; Leonard, Jessica N.; Scola, Shelby E.; Beer, Emma N.; Perdue, Sarah; Pellock, Brett J.

2014-01-01

The RNA chaperone Hfq fulfills important roles in small regulatory RNA (sRNA) function in many bacteria. Loss of Hfq in the dissimilatory metal reducing bacterium Shewanella oneidensis strain MR-1 results in slow exponential phase growth and a reduced terminal cell density at stationary phase. We have found that the exponential phase growth defect of the hfq mutant in LB is the result of reduced heme levels. Both heme levels and exponential phase growth of the hfq mutant can be completely restored by supplementing LB medium with 5-aminolevulinic acid (5-ALA), the first committed intermediate synthesized during heme synthesis. Increasing expression of gtrA, which encodes the enzyme that catalyzes the first step in heme biosynthesis, also restores heme levels and exponential phase growth of the hfq mutant. Taken together, our data indicate that reduced heme levels are responsible for the exponential growth defect of the S. oneidensis hfq mutant in LB medium and suggest that the S. oneidensis hfq mutant is deficient in heme production at the 5-ALA synthesis step. PMID:25356668

Growth and analysis of micro and nano CdTe arrays for solar cell applications

NASA Astrophysics Data System (ADS)

Aguirre, Brandon Adrian

CdTe is an excellent material for infrared detectors and photovoltaic applications. The efficiency of CdTe/CdS solar cells has increased very rapidly in the last 3 years to ˜20% but is still below the maximum theoretical value of 30%. Although the short-circuit current density is close to its maximum of 30 mA/cm2, the open circuit voltage has potential to be increased further to over 1 Volt. The main limitation that prevents further increase in the open-circuit voltage and therefore efficiency is the high defect density in the CdTe absorber layer. Reducing the defect density will increase the open-circuit voltage above 1 V through an increase in the carrier lifetime and concentration to tau >10 ns and p > 10 16 cm-3, respectively. However, the large lattice mismatch (10%) between CdTe and CdS and the polycrystalline nature of the CdTe film are the fundamental reasons for the high defect density and pose a difficult challenge to solve. In this work, a method to physically and electrically isolate the different kinds of defects at the nanoscale and understand their effect on the electrical performance of CdTe is presented. A SiO2 template with arrays of window openings was deposited between the CdTe and CdS to achieve selective-area growth of the CdTe via close-space sublimation. The diameter of the window openings was varied from the micro to the nanoscale to study the effect of size on nucleation, grain growth, and defect density. The resulting structures enabled the possibility to electrically isolate and individually probe micrometer and nanoscale sized CdTe/CdS cells. Electron back-scattered diffraction was used to observe grain orientation and defects in the miniature cells. Scanning and transmission electron microscopy was used to study the morphology, grain boundaries, grain orientation, defect structure, and strain in the layers. Finally, conducting atomic force microscopy was used to study the current-voltage characteristics of the solar cells. An important part of this work was the ability to directly correlate the one-to-one relationship between the electrical performance and defect structure of individual nanoscale cells. This method is general and can be applied to other material systems to study the electrical-microstructure relationship on a one-to-one basis with nanoscale resolution.

Positron annihilation spectroscopy of vacancy-related defects in CdTe:Cl and CdZnTe:Ge at different stoichiometry deviations

PubMed Central

Šedivý, L.; Čížek, J.; Belas, E.; Grill, R.; Melikhova, O.

2016-01-01

Positron annihilation spectroscopy (PAS) was used to examine the effect of defined Cd-rich and Te-rich annealing on point defects in Cl-doped CdTe and Ge-doped CdZnTe semi-insulating single crystals. The as-grown crystals contain open-volume defects connected with Cd vacancies . It was found that the Cd vacancies agglomerate into clusters coupled with Cl in CdTe:Cl, and in CdZnTe:Ge they are coupled with Ge donors. While annealing in Cd pressure reduces of the density, subsequent annealing in Te pressure restores . The CdTe:Cl contains negatively-charged shallow traps interpreted as Rydberg states of A-centres and representing the major positron trapping sites at low temperature. Positrons confined in the shallow traps exhibit lifetime, which is shorter than the CdTe bulk lifetime. Interpretation of the PAS data was successfully combined with electrical resistivity, Hall effect measurements and chemical analysis, and allowed us to determine the principal point defect densities. PMID:26860684

Synthesis of photochromic nanoparticles and determination of the mechanism of photochromism

DOE Office of Scientific and Technical Information (OSTI.GOV)

Inoue, Shuhei, E-mail: shu18@hiroshima-u.ac.jp; Matsumura, Yukihiko; Kawamoto, Takahiro

2016-05-15

Photochromic nanoparticles of zinc-silicon oxide were synthesized using plasma enhanced chemical vapor deposition. These particles turned black upon irradiating with ultraviolet light. We investigated this phenomenon using density functional theory calculations. Silicon inclusions create trap levels and oxygen defects that reduce the ionization potential of ZnO. This forms a quantum potential between ZnO and zinc-silicon oxide, and the excited electron is stable. Because oxygen defects also increase the bond overlap population between the zinc atoms in a ZnO crystal, they introduce further defects and help in the formation of quantum potentials. Growth of a perfect crystal of ZnO prevents themore » formation of oxygen defects, which is not desirable for photochromism.« less

Controlling the ripple density and heights: a new way to improve the electrical performance of CVD-grown graphene.

PubMed

Park, Won-Hwa; Jo, Insu; Hong, Byung Hee; Cheong, Hyeonsik

2016-05-14

We report a new way to enhance the electrical performances of large area CVD-grown graphene through controlling the ripple density and heights after transfer onto SiO2/Si substrates by employing different cooling rates during fabrication. We find that graphene films prepared with a high cooling rate have reduced ripple density and heights and improved electrical characteristics such as higher electron/hole mobilities as well as reduced sheet resistance. The corresponding Raman analysis also shows a significant decrease of the defects when a higher cooling rate is employed. We suggest a model that explains the improved morphology of the graphene film obtained with higher cooling rates. From these points of view, we can suggest a new pathway toward a relatively lower density and heights of ripples in order to reduce the flexural phonon-electron scattering effect, leading to higher lateral carrier mobilities.

Isotropic enhancement in the critical current density of YBCO thin films incorporating nanoscale Y2BaCuO5 inclusions

NASA Astrophysics Data System (ADS)

Jha, Alok K.; Matsumoto, Kaname; Horide, Tomoya; Saini, Shrikant; Mele, Paolo; Ichinose, Ataru; Yoshida, Yutaka; Awaji, Satoshi

2017-09-01

The effect of incorporation of nanoscale Y2BaCuO5 (Y211) inclusions on the vortex pinning properties of YBa2Cu3O7-δ (YBCO or Y123) superconducting thin films is investigated in detail on the basis of variation of critical current density (JC) with applied magnetic field and also with the orientation of the applied magnetic field at two different temperatures: 77 K and 65 K. Surface modified target approach is employed to incorporate nanoscale Y211 inclusions into the superconducting YBCO matrix. The efficiency of Y211 nanoinclusions in reducing the angular anisotropy of critical current density is found to be significant. The observed angular dependence of the critical current density is discussed on the basis of mutually occupied volume by a vortex and spherical and/or planar defect. A dip in JC near the ab-plane is also observed which has been analyzed on the basis of variation of pinning potential corresponding to a spherical (3-D) or planar (2-D) pinning center and has been attributed to a reduced interaction volume of the vortices with a pinning center and competing nature of the potentials due to spherical and planar defects.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pasebani, Somayeh; Charit, Indrajit; Burns, Jatuporn

Thermally stable nanofeatures with high number density are expected to impart excellent high temperature strength and irradiation stability in nanostructured ferritic steels (NFSs) which have potential applications in advanced nuclear reactors. A lanthana-bearing NFS (14LMT) developed via mechanical alloying and spark plasma sintering was used in this study. The sintered samples were irradiated by Fe 2+ ions to 10, 50 and 100 dpa at 30 °C and 500 °C. Microstructural and mechanical characteristics of the irradiated samples were studied using different microscopy techniques and nanoindentation, respectively. Overall morphology and number density of the nanofeatures remained unchanged after irradiation. Average radiusmore » of nanofeatures in the irradiated sample (100 dpa at 500 °C) was slightly reduced. A notable level of irradiation hardening and enhanced dislocation activity occurred after ion irradiation except at 30 °C and ≥50 dpa. Other microstructural features like grain boundaries and high density of dislocations also provided defect sinks to assist in defect removal.« less

First-principles study of defects in TlBr

NASA Astrophysics Data System (ADS)

Du, Mao-Hua

2010-03-01

TlBr is a promising radiation detection material due to its high gamma-ray stopping efficiency, high resistivity (that reduces dark current and noise), large enough band gap of 2.68 eV (suitable for room temperature applications), and long electron carrier lifetime (for efficient collection of the radiation-generated carriers). The defect properties obtained from density functional calculations will be presented to discuss their roles in carrier trapping and recombination (which affects the carrier lifetime) and carrier compensation (which affects the resistivity).

Influence of deep defects on device performance of thin-film polycrystalline silicon solar cells

NASA Astrophysics Data System (ADS)

Fehr, M.; Simon, P.; Sontheimer, T.; Leendertz, C.; Gorka, B.; Schnegg, A.; Rech, B.; Lips, K.

2012-09-01

Employing quantitative electron-paramagnetic resonance analysis and numerical simulations, we investigate the performance of thin-film polycrystalline silicon solar cells as a function of defect density. We find that the open-circuit voltage is correlated to the density of defects, which we assign to coordination defects at grain boundaries and in dislocation cores. Numerical device simulations confirm the observed correlation and indicate that the device performance is limited by deep defects in the absorber bulk. Analyzing the defect density as a function of grain size indicates a high concentration of intra-grain defects. For large grains (>2 μm), we find that intra-grain defects dominate over grain boundary defects and limit the solar cell performance.

Characterization of high-quality kerfless epitaxial silicon for solar cells: Defect sources and impact on minority-carrier lifetime

DOE PAGES

Kivambe, Maulid M.; Powell, Douglas M.; Castellanos, Sergio; ...

2017-11-14

We investigate the types and origins of structural defects in thin (<100 μm) kerfless epitaxial single crystal silicon grown on top of reorganized porous silicon layers. Although the structural defect density is low (has average defect density < 10 4 cm -2), localized areas with a defect density > 10 5 cm -2 are observed. Cross-sectional and systematic plan-view defect etching and microscopy reveals that the majority of stacking faults and dislocations originate at the interface between the porous silicon layer and the epitaxial wafer. Localised dislocation clusters are observed in regions of collapsed/deformed porous silicon and at decorated stackingmore » faults. In localized regions of high extended defect density, increased minority-carrier recombination activity is observed. Evidence for impurity segregation to the extended defects (internal gettering), which is known to exacerbate carrier recombination is demonstrated. In conclusion, the impact of the defects on material performance and substrate re-use is also discussed.« less

Characterization of high-quality kerfless epitaxial silicon for solar cells: Defect sources and impact on minority-carrier lifetime

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kivambe, Maulid M.; Powell, Douglas M.; Castellanos, Sergio

We investigate the types and origins of structural defects in thin (<100 μm) kerfless epitaxial single crystal silicon grown on top of reorganized porous silicon layers. Although the structural defect density is low (has average defect density < 10 4 cm -2), localized areas with a defect density > 10 5 cm -2 are observed. Cross-sectional and systematic plan-view defect etching and microscopy reveals that the majority of stacking faults and dislocations originate at the interface between the porous silicon layer and the epitaxial wafer. Localised dislocation clusters are observed in regions of collapsed/deformed porous silicon and at decorated stackingmore » faults. In localized regions of high extended defect density, increased minority-carrier recombination activity is observed. Evidence for impurity segregation to the extended defects (internal gettering), which is known to exacerbate carrier recombination is demonstrated. In conclusion, the impact of the defects on material performance and substrate re-use is also discussed.« less

Characterization of high-quality kerfless epitaxial silicon for solar cells: Defect sources and impact on minority-carrier lifetime

NASA Astrophysics Data System (ADS)

Kivambe, Maulid M.; Powell, Douglas M.; Castellanos, Sergio; Jensen, Mallory Ann; Morishige, Ashley E.; Lai, Barry; Hao, Ruiying; Ravi, T. S.; Buonassisi, Tonio

2018-02-01

We investigate the types and origins of structural defects in thin (<100 μm) kerfless epitaxial single crystal silicon grown on top of reorganized porous silicon layers. Although the structural defect density is low (has average defect density < 104 cm-2), localized areas with a defect density > 105 cm-2 are observed. Cross-sectional and systematic plan-view defect etching and microscopy reveals that the majority of stacking faults and dislocations originate at the interface between the porous silicon layer and the epitaxial wafer. Localised dislocation clusters are observed in regions of collapsed/deformed porous silicon and at decorated stacking faults. In localized regions of high extended defect density, increased minority-carrier recombination activity is observed. Evidence for impurity segregation to the extended defects (internal gettering), which is known to exacerbate carrier recombination is demonstrated. The impact of the defects on material performance and substrate re-use is also discussed.

Defect-Reduction Mechanism for Improving Radiative Efficiency in InGaN/GaN Light-Emitting Diodes using InGaN Underlayers

DOE PAGES

Armstrong, Andrew M.; Bryant, Benjamin N.; Crawford, Mary H.; ...

2015-04-01

The influence of a dilute In xGa 1-xN (x~0.03) underlayer (UL) grown below a single In 0.16Ga 0.84N quantum well (SQW), within a light-emitting diode(LED), on the radiative efficiency and deep level defect properties was studied using differential carrier lifetime (DCL) measurements and deep level optical spectroscopy (DLOS). DCL measurements found that inclusion of the UL significantly improved LED radiative efficiency. At low current densities, the non-radiative recombination rate of the LED with an UL was found to be 3.9 times lower than theLED without an UL, while the radiative recombination rates were nearly identical. This, then, suggests that themore » improved radiative efficiency resulted from reduced non-radiative defect concentration within the SQW. DLOS measurement found the same type of defects in the InGaN SQWs with and without ULs. However, lighted capacitance-voltage measurements of the LEDs revealed a 3.4 times reduction in a SQW-related near-mid-gap defect state for the LED with an UL. Furthermore, quantitative agreement in the reduction of both the non-radiative recombination rate (3.9×) and deep level density (3.4×) upon insertion of an UL corroborates deep level defect reduction as the mechanism for improved LED efficiency.« less

Defect reduction for semiconductor memory applications using jet and flash imprint lithography

NASA Astrophysics Data System (ADS)

Ye, Zhengmao; Luo, Kang; Lu, Xiaoming; Fletcher, Brian; Liu, Weijun; Xu, Frank; LaBrake, Dwayne; Resnick, Douglas J.; Sreenivasan, S. V.

2012-07-01

Acceptance of imprint lithography for manufacturing will require demonstration that it can attain defect levels commensurate with the defect specifications of high-end memory devices. Defects occurring during imprinting can generally be broken into two categories; random defects and repeating defects. Examples of random defects include fluid phase imprint defects, such as bubbles, and solid phase imprint defects, such as line collapse. Examples of repeater defects include mask fabrication defects and particle induced defects. Previous studies indicated that soft particles cause nonrepeating defects. Hard particles, on the other hand, can cause either permanent resist plugging or mask damage. In a previous study, two specific defect types were examined; random nonfill defects occurring during the resist filling process and repeater defects caused by interactions with particles on the substrate. We attempted to identify the different types of imprint defect types using a mask with line/space patterns at dimensions as small as 26 nm. An Imprio 500 twenty-wafer per hour development tool was used to study the various defect types. The imprint defect density was reduced nearly four orders of magnitude, down to ˜4/cm2 in a period of two years following the availability of low defect imprint masks at 26-nm half-pitch. This reduction was achieved by identifying the root cause of various defects and then taking the appropriate corrective action.

Dual path mechanism in the thermal reduction of graphene oxide.

PubMed

Larciprete, Rosanna; Fabris, Stefano; Sun, Tao; Lacovig, Paolo; Baraldi, Alessandro; Lizzit, Silvano

2011-11-02

Graphene is easily produced by thermally reducing graphene oxide. However, defect formation in the C network during deoxygenation compromises the charge carrier mobility in the reduced material. Understanding the mechanisms of the thermal reactions is essential for defining alternative routes able to limit the density of defects generated by carbon evolution. Here, we identify a dual path mechanism in the thermal reduction of graphene oxide driven by the oxygen coverage: at low surface density, the O atoms adsorbed as epoxy groups evolve as O(2) leaving the C network unmodified. At higher coverage, the formation of other O-containing species opens competing reaction channels, which consume the C backbone. We combined spectroscopic tools and ab initio calculations to probe the species residing on the surface and those released in the gas phase during heating and to identify reaction pathways and rate-limiting steps. Our results illuminate the current puzzling scenario of the low temperature gasification of graphene oxide.

Decoupling and tuning competing effects of different types of defects on flux creep in irradiated YBa 2Cu 3O 7-δ coated conductors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Eley, S.; Leroux, M.; Rupich, M. W.

YBa 2Cu 3O 7-δ coated conductors (CCs) have achieved high critical current densities (J c) that can be further increased through the introduction of additional defects using particle irradiation. However, these gains are accompanied by increases in the flux creep rate, a manifestation of competition between the different types of defects. In this paper, we study this competition to better understand how to design pinning landscapes that simultaneously increase J c and reduce creep. CCs grown by metal organic deposition show non-monotonic changes in the temperature-dependent creep rate, S(T). Notably, in low fields, there is a conspicuous dip to lowmore » S as the temperature (T) increases from ~20 to ~65 K. Oxygen-, proton-, and Au-irradiation substantially increase S in this temperature range. Focusing on an oxygen-irradiated CC, we investigate the contribution of different types of irradiation-induced defects to the flux creep rate. Specifically, we study S(T) as we tune the relative density of point defects to larger defects by annealing both an as-grown and an irradiated CC in O 2 at temperatures T A = 250 °C–600 °C. Finally, we observe a steady decrease in S(T > 20 K) with increasing T A, unveiling the role of pre-existing nanoparticle precipitates in creating the dip in S(T) and point defects and clusters in increasing S at intermediate temperatures.« less

Decoupling and tuning competing effects of different types of defects on flux creep in irradiated YBa 2Cu 3O 7-δ coated conductors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Eley, S.; Leroux, M.; Rupich, M. W.

YBa 2Cu 3O 7-δ coated conductors (CCs) have achieved high critical current densities (J c) that can be further increased through the introduction of additional defects using particle irradiation. However, these gains are accompanied by increases in the flux creep rate, a manifestation of competition between the different types of defects. Here, we study this competition to better understand how to design pinning landscapes that simultaneously increase J c and reduce creep. CCs grown by metal organic deposition show non-monotonic changes in the temperature-dependent creep rate, S(T). Notably, in low fields, there is a conspicuous dip to low S asmore » the temperature (T) increases from ~20 to ~65 K. Oxygen-, proton-, and Au-irradiation substantially increase S in this temperature range. Focusing on an oxygen-irradiated CC, we investigate the contribution of different types of irradiation-induced defects to the flux creep rate. Specifically, we study S(T) as we tune the relative density of point defects to larger defects by annealing both an as-grown and an irradiated CC in O 2 at temperatures T A = 250 °C–600 °C. We observe a steady decrease in S(T > 20 K) with increasing T A, unveiling the role of pre-existing nanoparticle precipitates in creating the dip in S(T) and point defects and clusters in increasing S at intermediate temperatures.« less

Defect reduction in MBE-grown AlN by multicycle rapid thermal annealing

NASA Astrophysics Data System (ADS)

Greenlee, Jordan D.; Gunning, Brendan; Feigelson, Boris N.; Anderson, Travis J.; Koehler, Andrew D.; Hobart, Karl D.; Kub, Francis J.; Doolittle, W. Alan

2016-01-01

Multicycle rapid thermal annealing (MRTA) is shown to reduce the defect density of molecular beam epitaxially grown AlN films. No damage to the AlN surface occurred after performing the MRTA process at 1520°C. However, the individual grain structure was altered, with the emergence of step edges. This change in grain structure and diffusion of AlN resulted in an improvement in the crystalline structure. The Raman E2 linewidth decreased, confirming an improvement in crystal quality. The optical band edge of the AlN maintained the expected value of 6.2 eV throughout MRTA annealing, and the band edge sharpened after MRTA annealing at increased temperatures, providing further evidence of crystalline improvement. X-ray diffraction shows a substantial improvement in the (002) and (102) rocking curve FWHM for both the 1400 and 1520°C MRTA annealing conditions compared to the as-grown films, indicating that the screw and edge type dislocation densities decreased. Overall, the MRTA post-growth annealing of AlN lowers defect density, and thus will be a key step to improving optoelectronic and power electronic devices. [Figure not available: see fulltext.

R6G molecule induced modulation of the optical properties of reduced graphene oxide nanosheets for use in ultrasensitive SPR sensing

PubMed Central

Xue, Tianyu; Yu, Shansheng; Zhang, Xiaoming; Zhang, Xinzheng; Wang, Lei; Bao, Qiaoliang; Chen, Caiyun; Zheng, Weitao; Cui, Xiaoqiang

2016-01-01

A proper understanding of the role that molecular doping plays is essential to research on the modulation of the optical and electronic properties of graphene. The adsorption of R6G molecules onto defect-rich reduced graphene oxide nanosheets results in a shift of the Fermi energy and, consequently, a variation in the optical constants. This optical variation in the graphene nanosheets is used to develop an ultrasensitive surface plasmon resonance biosensor with a detection limit of 10−17 M (0.01 fM) at the molecular level. A density functional theory calculation shows that covalent bonds were formed between the R6G molecules and the defect sites on the graphene nanosheets. Our study reveals the important role that defects play in tailoring the properties and sensor device applications of graphene materials. PMID:26887525

Defect assistant band alignment transition from staggered to broken gap in mixed As/Sb tunnel field effect transistor heterostructure

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhu, Y.; Jain, N.; Vijayaraghavan, S.

2012-11-01

The compositional dependence of effective tunneling barrier height (E{sub beff}) and defect assisted band alignment transition from staggered gap to broken gap in GaAsSb/InGaAs n-channel tunnel field effect transistor (TFET) structures were demonstrated by x-ray photoelectron spectroscopy (XPS). High-resolution x-ray diffraction measurements revealed that the active layers are internally lattice matched. The evolution of defect properties was evaluated using cross-sectional transmission electron microscopy. The defect density at the source/channel heterointerface was controlled by changing the interface properties during growth. By increasing indium (In) and antimony (Sb) alloy compositions from 65% to 70% in In{sub x}Ga{sub 1-x}As and 60% to 65%more » in GaAs{sub 1-y}Sb{sub y} layers, the E{sub beff} was reduced from 0.30 eV to 0.21 eV, respectively, with the low defect density at the source/channel heterointerface. The transfer characteristics of the fabricated TFET device with an E{sub beff} of 0.21 eV show 2 Multiplication-Sign improvement in ON-state current compared to the device with E{sub beff} of 0.30 eV. On contrary, the value of E{sub beff} was decreased from 0.21 eV to -0.03 eV due to the presence of high defect density at the GaAs{sub 0.35}Sb{sub 0.65}/In{sub 0.7}Ga{sub 0.3}As heterointerface. As a result, the band alignment was converted from staggered gap to broken gap, which leads to 4 orders of magnitude increase in OFF-state leakage current. Therefore, a high quality source/channel interface with a properly selected E{sub beff} and well maintained low defect density is necessary to obtain both high ON-state current and low OFF-state leakage in a mixed As/Sb TFET structure for high-performance and lower-power logic applications.« less

Enhanced xylose fermentation by engineered yeast expressing NADH oxidase through high cell density inoculums.

PubMed

Zhang, Guo-Chang; Turner, Timothy L; Jin, Yong-Su

2017-03-01

Accumulation of reduced byproducts such as glycerol and xylitol during xylose fermentation by engineered Saccharomyces cerevisiae hampers the economic production of biofuels and chemicals from cellulosic hydrolysates. In particular, engineered S. cerevisiae expressing NADPH-linked xylose reductase (XR) and NAD + -linked xylitol dehydrogenase (XDH) produces substantial amounts of the reduced byproducts under anaerobic conditions due to the cofactor difference of XR and XDH. While the additional expression of a water-forming NADH oxidase (NoxE) from Lactococcus lactis in engineered S. cerevisiae with the XR/XDH pathway led to reduced glycerol and xylitol production and increased ethanol yields from xylose, volumetric ethanol productivities by the engineered yeast decreased because of growth defects from the overexpression of noxE. In this study, we introduced noxE into an engineered yeast strain (SR8) exhibiting near-optimal xylose fermentation capacity. To overcome the growth defect caused by the overexpression of noxE, we used a high cell density inoculum for xylose fermentation by the SR8 expressing noxE. The resulting strain, SR8N, not only showed a higher ethanol yield and lower byproduct yields, but also exhibited a high ethanol productivity during xylose fermentation. As noxE overexpression elicits a negligible growth defect on glucose conditions, the beneficial effects of noxE overexpression were substantial when a mixture of glucose and xylose was used. Consumption of glucose led to rapid cell growth and therefore enhanced the subsequent xylose fermentation. As a result, the SR8N strain produced more ethanol and fewer byproducts from a mixture of glucose and xylose than the parental SR8 strain without noxE overexpression. Our results suggest that the growth defects from noxE overexpression can be overcome in the case of fermenting lignocellulose-derived sugars such as glucose and xylose.

RBS/Channeling Studies of Swift Heavy Ion Irradiated GaN Layers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sathish, N.; Dhamodaran, S.; Pathak, A. P.

2009-03-10

Epitaxial GaN layers grown by MOCVD on c-plane sapphire substrates were irradiated with 150 MeV Ag ions at a fluence of 5x10{sup 12} ions/cm{sup 2}. Samples used in this study are 2 {mu}m thick GaN layers, with and without a thin AlN cap-layer. Energy dependent RBS/Channeling measurements have been carried out on both irradiated and unirradiated samples for defects characterization. Observed results are compared and correlated with previous HRXRD, AFM and optical studies. The {chi}{sub min} values for unirradiated samples show very high value and the calculated defect densities are of the order of 10{sup 10} cm{sup -2} as expectedmore » in these samples. Effects of irradiation on these samples are different as initial samples had different defect densities. Epitaxial reconstruction of GaN buffer layer has been attributed to the observed changes, which are generally grown to reduce the strain between GaN and Sapphire.« less

Reduction of structural defects in thick 4H-SiC epitaxial layers grown on 4° off-axis substrates

NASA Astrophysics Data System (ADS)

Yazdanfar, M.; Ivanov, I. G.; Pedersen, H.; Kordina, O.; Janzén, E.

2013-06-01

By carefully controlling the surface chemistry of the chemical vapor deposition process for silicon carbide (SiC), 100 μm thick epitaxial layers with excellent morphology were grown on 4° off-axis SiC substrates at growth rates exceeding 100 μm/h. In order to reduce the formation of step bunching and structural defects, mainly triangular defects, the effect of varying parameters such as growth temperature, C/Si ratio, Cl/Si ratio, Si/H2 ratio, and in situ pre-growth surface etching time are studied. It was found that an in-situ pre growth etch at growth temperature and pressure using 0.6% HCl in hydrogen for 12 min reduced the structural defects by etching preferentially on surface damages of the substrate surface. By then applying a slightly lower growth temperature of 1575 °C, a C/Si ratio of 0.8, and a Cl/Si ratio of 5, 100 μm thick, step-bunch free epitaxial layer with a minimum triangular defect density and excellent morphology could be grown, thus enabling SiC power device structures to be grown on 4° off axis SiC substrates.

Residual Defect Density in Random Disks Deposits.

PubMed

Topic, Nikola; Pöschel, Thorsten; Gallas, Jason A C

2015-08-03

We investigate the residual distribution of structural defects in very tall packings of disks deposited randomly in large channels. By performing simulations involving the sedimentation of up to 50 × 10(9) particles we find all deposits to consistently show a non-zero residual density of defects obeying a characteristic power-law as a function of the channel width. This remarkable finding corrects the widespread belief that the density of defects should vanish algebraically with growing height. A non-zero residual density of defects implies a type of long-range spatial order in the packing, as opposed to only local ordering. In addition, we find deposits of particles to involve considerably less randomness than generally presumed.

Lubrication of dislocation glide in MgO by hydrous defects

NASA Astrophysics Data System (ADS)

Skelton, Richard; Walker, Andrew M.

2018-02-01

Water-related defects, principally in the form of protonated cation vacancies, are potentially able to weaken minerals under high-stress or low-temperature conditions by reducing the Peierls stress required to initiate dislocation glide. In this study, we use the Peierls-Nabarro (PN) model to determine the effect of protonated Mg vacancies on the 1/2<110>{110} and 1/2<110>{100} slip systems in MgO. This PN model is parameterized using generalized stacking fault energies calculated using plane-wave density functional theory, with and without protonated Mg vacancies present at the glide plane. It found that these defects increase dislocation core widths and reduce the Peierls stress over the entire pressure range 0-125 GPa. Furthermore, 1/2<110>{110} slip is found to be more sensitive to the presence of protonated vacancies which increases in the pressure at which {100} becomes the easy glide plane for 1/2<110> screw dislocations. These results demonstrate, for a simple mineral system, that water-related defects can alter the deformation behavior of minerals in the glide-creep regime by reducing the stress required to move dislocations by glide. (Mg, Fe)O is the most anisotropic mineral in the Earth's lower mantle, so the differential sensitivity of the major slip systems in MgO to hydrous defects has potential implications for the interpretation of the seismic anisotropy in this region.

Admittance spectroscopy or deep level transient spectroscopy: A contrasting juxtaposition

NASA Astrophysics Data System (ADS)

Bollmann, Joachim; Venter, Andre

2018-04-01

A comprehensive understanding of defects in semiconductors remains of primary importance. In this paper the effectiveness of two of the most commonly used semiconductor defect spectroscopy techniques, viz. deep level transient spectroscopy (DLTS) and admittance spectroscopy (AS) are reviewed. The analysis of defects present in commercially available SiC diodes shows that admittance spectroscopy allows the identification of deep traps with reduced measurement effort compared to deep Level Transient Spectroscopy (DLTS). Besides the N-donor, well-studied intrinsic defects were detected in these diodes. Determination of their activation energy and defect density, using the two techniques, confirm that the sensitivity of AS is comparable to that of DLTS while, due to its well defined peak shape, the spectroscopic resolution is superior. Additionally, admittance spectroscopy can analyze faster emission processes which make the study of shallow defects more practical and even that of shallow dopant levels, possible. A comparative summary for the relevant spectroscopic features of the two capacitance methods are presented.

Highly Efficient Defect Emission from ZnO:Zn and ZnO:S Powders

NASA Astrophysics Data System (ADS)

Everitt, Henry

2013-03-01

Bulk Zinc Oxide (ZnO) is a wide band gap semiconductor with an ultraviolet direct band gap energy of 3.4 eV and a broad, defect-related visible wavelength emission band centered near 2 eV. We have shown that the external quantum efficiency can exceed 50% for this nearly white emission band that closely matches the human dark-adapted visual response. To explore the potential of ZnO as a rare earth-free white light phosphor, we investigated the mechanism of efficient defect emission in three types of ZnO powders: unannealed, annealed, and sulfur-doped. Annealing and sulfur-doping of ZnO greatly increase the strength of defect emission while suppressing the UV band edge emission. Continuous wave and ultrafast one- and two-photon excitation spectroscopy are used to examine the defect emission mechanism. Low temperature photoluminescence (PL) and PL excitation (PLE) spectra were measured for all three compounds, and it was found that bound excitons mediate the defect emission. Temperature-dependent PLE spectra for the defect and band edge emission were measured to estimate trapping and activation energies of the bound excitons and clarify the role they play in the defect emission. Time-resolved techniques were used to ascertain the role of exciton diffusion, the effects of reabsorption, and the spatial distributions of radiative and non-radiative traps. In unannealed ZnO we find that defect emission is suppressed and UV band edge emission is inefficient (< 2%) because of reabsorption and non-radiative recombination due to a high density of non-radiative bulk traps. By annealing ZnO, bulk trap densities are reduced, and a high density of defects responsible for the broad visible emission are created near the surface. Interestingly, nearly identical PLE spectra are found for both the band edge and the defect emission, one of many indications that the defect emission is deeply connected to bound excitons. Quantum efficiency, also measured as a function of excitation wavelength, closely mirrors the PLE spectra for both emission bands. Sulfur-doped ZnO exhibits additional PLE and X-ray features indicative of a ZnS-rich surface shell that correlates with even more efficient defect emission. The results presented here offer hope that engineering defects in ZnO materials may significantly improve the quantum efficiency for white light phosphor applications. This work was supported by the Army's in-house laboratory innovative research program.

Detection of deep-level defects and reduced carrier concentration in Mg-ion-implanted GaN before high-temperature annealing

NASA Astrophysics Data System (ADS)

Akazawa, Masamichi; Yokota, Naoshige; Uetake, Kei

2018-02-01

We report experimental results for the detection of deep-level defects in GaN after Mg ion implantation before high-temperature annealing. The n-type GaN samples were grown on GaN free-standing substrates by metalorganic vapor phase epitaxy. Mg ions were implanted at 50 keV with a small dosage of 1.5×1011 cm-2, which did not change the conduction type of the n-GaN. By depositing Al2O3 and a Ni/Au electrode onto the implanted n-GaN, metal-oxide-semiconductor (MOS) diodes were fabricated and tested. The measured capacitance-voltage (C-V) characteristics showed a particular behavior with a plateau region and a region with an anomalously steep slope. Fitting to the experimental C-V curves by simulation showed the existence of deep-level defects and a reduction of the carrier concentration near the GaN surface. By annealing at 800oC, the density of the deep-level defects was reduced and the carrier concentration partially recovered.

Carrier providers or killers: The case of Cu defects in CdTe

DOE PAGES

Yang, Ji -Hui; Metzger, Wyatt K.; Wei, Su -Huai

2017-07-24

Defects play important roles in semiconductors for optoelectronic applications. Common intuition is that defects with shallow levels act as carrier providers and defects with deep levels are carrier killers. Here, taking the Cu defects in CdTe as an example, we show that relatively shallow defects can play both roles. Using first-principles calculation methods combined with thermodynamic simulations, we study the dialectic effects of Cu-related defects on hole density and lifetime in bulk CdTe. Because CuCd can form a relatively shallow acceptor, we find that increased Cu incorporation into CdTe indeed can help achieve high hole density; however, too much Cumore » can cause significant non-radiative recombination. We discuss strategies to balance the contradictory effects of Cu defects based on the calculated impact of Cd chemical potential, copper defect concentrations, and annealing temperature on lifetime and hole density. Lastly, these findings advance the understanding of the potential complex defect behaviors of relatively shallow defect states in semiconductors.« less

Carrier providers or killers: The case of Cu defects in CdTe

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yang, Ji -Hui; Metzger, Wyatt K.; Wei, Su -Huai

Defects play important roles in semiconductors for optoelectronic applications. Common intuition is that defects with shallow levels act as carrier providers and defects with deep levels are carrier killers. Here, taking the Cu defects in CdTe as an example, we show that relatively shallow defects can play both roles. Using first-principles calculation methods combined with thermodynamic simulations, we study the dialectic effects of Cu-related defects on hole density and lifetime in bulk CdTe. Because CuCd can form a relatively shallow acceptor, we find that increased Cu incorporation into CdTe indeed can help achieve high hole density; however, too much Cumore » can cause significant non-radiative recombination. We discuss strategies to balance the contradictory effects of Cu defects based on the calculated impact of Cd chemical potential, copper defect concentrations, and annealing temperature on lifetime and hole density. Lastly, these findings advance the understanding of the potential complex defect behaviors of relatively shallow defect states in semiconductors.« less

Size and Location of Defects at the Coupling Interface Affect Lithotripter Performance

PubMed Central

Li, Guangyan; Williams, James C.; Pishchalnikov, Yuri A.; Liu, Ziyue; McAteer, James A.

2012-01-01

OBJECTIVE To determine how the size and location of coupling defects caught between the therapy head of a lithotripter and the skin of a surrogate patient (acoustic window of a test chamber) affect the features of shock waves responsible for stone breakage. METHODS Model defects were placed in the coupling gel between the therapy head of a Dornier Compact-S electromagnetic lithotripter and the Mylar window of a water-filled coupling test system. A fiber-optic hydrophone was used to measure acoustic pressures and map the lateral dimensions of the focal zone of the lithotripter. The effect of coupling conditions on stone breakage was assessed using Gypsum model stones. RESULTS Stone breakage decreased in proportion to the area of the coupling defect; a centrally located defect blocking only 18% of the transmission area reduced stone breakage by an average of almost 30%. The effect on stone breakage was greater for defects located on-axis and decreased as the defect was moved laterally; an 18% defect located near the periphery of the coupling window (2.0 cm off-axis) reduced stone breakage by only ~15% compared to when coupling was completely unobstructed. Defects centered within the coupling window acted to narrow the focal width of the lithotripter; an 8.2% defect reduced the focal width ~30% compared to no obstruction (4.4 mm versus 6.5 mm). Coupling defects located slightly off center disrupted the symmetry of the acoustic field; an 18% defect positioned 1.0 cm off-axis shifted the focus of maximum positive pressure ~1.0 mm laterally. Defects on and off-axis imposed a significant reduction in the energy density of shock waves across the focal zone. CONCLUSIONS In addition to blocking the transmission of shock wave energy, coupling defects also disrupt the properties of shock waves that play a role in stone breakage, including the focal width of the lithotripter and the symmetry of the acoustic field; the effect is dependent on the size and location of defects, with defects near the center of the coupling window having the greatest effect. These data emphasize the importance of eliminating air pockets from the coupling interface, particularly defects located near the center of the coupling window. PMID:22938566

Ex vivo model unravelling cell distribution effect in hydrogels for cartilage repair.

PubMed

Mouser, Vivian H M; Dautzenberg, Noël M M; Levato, Riccardo; van Rijen, Mattie H P; Dhert, Wouter J A; Malda, Jos; Gawlitta, Debby

2018-01-01

The implantation of chondrocyte-laden hydrogels is a promising cartilage repair strategy. Chondrocytes can be spatially positioned in hydrogels and thus in defects, while current clinical cell therapies introduce chondrocytes in the defect depth. The main aim of this study was to evaluate the effect of spatial chondrocyte distribution on the reparative process. To reduce animal experiments, an ex vivo osteochondral plug model was used and evaluated. The role of the delivered and endogenous cells in the repair process was investigated. Full thickness cartilage defects were created in equine osteochondral plugs. Defects were filled with (A) chondrocytes at the bottom of the defect, covered with a cell-free hydrogel, (B) chondrocytes homogeneously encapsulated in a hydrogel, and (C, D) combinations of A and B with different cell densities. Plugs were cultured for up to 57 days, after which the cartilage and repair tissues were characterized and compared to baseline samples. Additionally, at day 21, the origin of cells in the repair tissue was evaluated. Best outcomes were obtained with conditions C and D, which resulted in well-integrated cartilage-like tissue that completely filled the defect, regardless of the initial cell density. A critical role of the spatial chondrocyte distribution in the repair process was observed. Moreover, the osteochondral plugs stimulated cartilage formation in the hydrogels when cultured in the defects. The resulting repair tissue originated from the delivered cells. These findings confirm the potential of the osteochondral plug model for the optimization of the composition of cartilage implants and for studying repair mechanisms.

Electronic structure properties of deep defects in hBN

NASA Astrophysics Data System (ADS)

Dev, Pratibha; Prdm Collaboration

In recent years, the search for room-temperature solid-state qubit (quantum bit) candidates has revived interest in the study of deep-defect centers in semiconductors. The charged NV-center in diamond is the best known amongst these defects. However, as a host material, diamond poses several challenges and so, increasingly, there is an interest in exploring deep defects in alternative semiconductors such as hBN. The layered structure of hBN makes it a scalable platform for quantum applications, as there is a greater potential for controlling the location of the deep defect in the 2D-matrix through careful experiments. Using density functional theory-based methods, we have studied the electronic and structural properties of several deep defects in hBN. Native defects within hBN layers are shown to have high spin ground states that should survive even at room temperature, making them interesting solid-state qubit candidates in a 2D matrix. Partnership for Reduced Dimensional Material (PRDM) is part of the NSF sponsored Partnerships for Research and Education in Materials (PREM).

Cyclic deformation leads to defect healing and strengthening of small-volume metal crystals

DOE PAGES

Wang, Zhang-Jie; Li, Qing-Jie; Cui, Yi-Nan; ...

2015-10-19

When microscopic and macroscopic specimens of metals are subjected to cyclic loading, the creation, interaction, and accumulation of defects lead to damage, cracking, and failure. We demonstrate that when aluminum single crystals of submicrometer dimensions are subjected to low-amplitude cyclic deformation at room temperature, the density of preexisting dislocation lines and loops can be dramatically reduced with virtually no change of the overall sample geometry and essentially no permanent plastic strain. Furthermore, this “cyclic healing” of the metal crystal leads to significant strengthening through dramatic reductions in dislocation density, in distinct contrast to conventional cyclic strain hardening mechanisms arising frommore » increases in dislocation density and interactions among defects in microcrystalline and macrocrystalline metals and alloys. Our real-time, in situ transmission electron microscopy observations of tensile tests reveal that pinned dislocation lines undergo shakedown during cyclic straining, with the extent of dislocation unpinning dependent on the amplitude, sequence, and number of strain cycles. Those unpinned mobile dislocations moving close enough to the free surface of the thin specimens as a result of such repeated straining are then further attracted to the surface by image forces that facilitate their egress from the crystal. Our results point to a versatile pathway for controlled mechanical annealing and defect engineering in submicrometer-sized metal crystals, thereby obviating the need for thermal annealing or significant plastic deformation that could cause change in shape and/or dimensions of the specimen.« less

Cyclic deformation leads to defect healing and strengthening of small-volume metal crystals

PubMed Central

Wang, Zhang-Jie; Li, Qing-Jie; Cui, Yi-Nan; Liu, Zhan-Li; Ma, Evan; Li, Ju; Sun, Jun; Zhuang, Zhuo; Dao, Ming; Shan, Zhi-Wei; Suresh, Subra

2015-01-01

When microscopic and macroscopic specimens of metals are subjected to cyclic loading, the creation, interaction, and accumulation of defects lead to damage, cracking, and failure. Here we demonstrate that when aluminum single crystals of submicrometer dimensions are subjected to low-amplitude cyclic deformation at room temperature, the density of preexisting dislocation lines and loops can be dramatically reduced with virtually no change of the overall sample geometry and essentially no permanent plastic strain. This “cyclic healing” of the metal crystal leads to significant strengthening through dramatic reductions in dislocation density, in distinct contrast to conventional cyclic strain hardening mechanisms arising from increases in dislocation density and interactions among defects in microcrystalline and macrocrystalline metals and alloys. Our real-time, in situ transmission electron microscopy observations of tensile tests reveal that pinned dislocation lines undergo shakedown during cyclic straining, with the extent of dislocation unpinning dependent on the amplitude, sequence, and number of strain cycles. Those unpinned mobile dislocations moving close enough to the free surface of the thin specimens as a result of such repeated straining are then further attracted to the surface by image forces that facilitate their egress from the crystal. These results point to a versatile pathway for controlled mechanical annealing and defect engineering in submicrometer-sized metal crystals, thereby obviating the need for thermal annealing or significant plastic deformation that could cause change in shape and/or dimensions of the specimen. PMID:26483463

Microstructural stability of a self-ion irradiated lanthana-bearing nanostructured ferritic steel

NASA Astrophysics Data System (ADS)

Pasebani, Somayeh; Charit, Indrajit; Burns, Jatuporn; Alsagabi, Sultan; Butt, Darryl P.; Cole, James I.; Price, Lloyd M.; Shao, Lin

2015-07-01

Thermally stable nanofeatures with high number density are expected to impart excellent high temperature strength and irradiation stability in nanostructured ferritic steels (NFSs) which have potential applications in advanced nuclear reactors. A lanthana-bearing NFS (14LMT) developed via mechanical alloying and spark plasma sintering was used in this study. The sintered samples were irradiated by Fe2+ ions to 10, 50 and 100 dpa at 30 °C and 500 °C. Microstructural and mechanical characteristics of the irradiated samples were studied using different microscopy techniques and nanoindentation, respectively. Overall morphology and number density of the nanofeatures remained unchanged after irradiation. Average radius of nanofeatures in the irradiated sample (100 dpa at 500 °C) was slightly reduced. A notable level of irradiation hardening and enhanced dislocation activity occurred after ion irradiation except at 30 °C and ⩾50 dpa. Other microstructural features like grain boundaries and high density of dislocations also provided defect sinks to assist in defect removal.

Weld defect identification in friction stir welding using power spectral density

NASA Astrophysics Data System (ADS)

Das, Bipul; Pal, Sukhomay; Bag, Swarup

2018-04-01

Power spectral density estimates are powerful in extraction of useful information retained in signal. In the current research work classical periodogram and Welch periodogram algorithms are used for the estimation of power spectral density for vertical force signal and transverse force signal acquired during friction stir welding process. The estimated spectral densities reveal notable insight in identification of defects in friction stir welded samples. It was observed that higher spectral density against each process signals is a key indication in identifying the presence of possible internal defects in the welded samples. The developed methodology can offer preliminary information regarding presence of internal defects in friction stir welded samples can be best accepted as first level of safeguard in monitoring the friction stir welding process.

On Defect Cluster Aggregation and Non-Reducibilty in Tin-Doped Indium Oxide

NASA Astrophysics Data System (ADS)

Warschkow, Oliver; Ellis, Donald E.; Gonzalez, Gabriela; Mason, Thomas O.

2003-03-01

The conductivity of tin-doped indium oxide (ITO), a transparent conductor, is critically dependent on the amount of tin-doping and oxygen partial pressure during preparation and annealing. Frank and Kostlin (Appl. Phys. A 27 (1982) 197-206) rationalized the carrier concentration dependence by postulating the formation of two types of neutral defect clusters at medium tin-doping levels: "Reducible" and "non-reducible" defect clusters; so named to indicate their ability to create carriers under reduction. According to Frank and Kostlin, both are composed of a single oxygen interstitial and two tin atoms substituting for indium, positioned in non-nearest and nearest coordination, respectively. This present work, seeking to distinguish reducible and non-reducible clusters by use of an atomistic model, finds only a weak correlation of oxygen interstitial binding energies with the relative positioning of dopants. Instead, the number of tin-dopants in the vicinity of the interstitial has a much larger effect on how strongly it is bound, a simple consequence of Coulomb interactions. We postulate that oxygen interstitials become non-reducible when clustered with three or more Sn_In. This occurs at higher doping levels as reducible clusters aggregate and share tin atoms. A simple probabilistic model, estimating the average number of clusters so aggregated, provides a qualitatively correct description of the carrier density in reduced ITO as a function of Sn doping level.

Combined advanced finishing and UV laser conditioning process for producing damage resistant optics

DOEpatents

Menapace, Joseph A.; Peterson, John E.; Penetrante, Bernardino M.; Miller, Philip E.; Parham, Thomas G.; Nichols, Michael A.

2005-07-26

A method for reducing the density of sites on the surface of fused silica optics that are prone to the initiation of laser-induced damage, resulting in optics which have far fewer catastrophic defects, and are better capable of resisting optical deterioration upon exposure to a high-power laser beam.

Method for reducing or eliminating interface defects in mismatched semiconductor epilayers

DOEpatents

Fitzgerald, Jr., Eugene A.; Ast, Dieter G.

1992-01-01

The present invention and process relates to crystal lattice mismatched semiconductor composite having a first semiconductor layer and a second semiconductor growth layer deposited thereon to form an interface wherein the growth layer can be deposited at thicknesses in excess of the critical thickness, even up to about 10.times. critical thickness. Such composite has an interface which is substantially free of interface defects. For example, the size of the growth areas in a mismatched In.sub.0.05 Ga.sub.0.95 As/(001)GaAs interface was controlled by fabricating 2-.mu.m high pillars of various lateral geometries and lateral dimensions before the epitaxial deposition of 3500.ANG. of In.sub.0.05 Ga.sub.0.95 As. The linear dislocation density at the interface was reduced from >5000 dislocations/cm to about zero for 25-.mu.m lateral dimensions and to less than 800 dislocations/cm for lateral dimensions as large as 100 .mu.m. The fabricated pillars control the lateral dimensions of the growth layer and block the glide of misfit dislocations with the resultant decrease in dislocation density.

Method for reducing or eliminating interface defects in mismatched semiconductor eiplayers

DOEpatents

Fitzgerald, Jr., Eugene A.; Ast, Dieter G.

1991-01-01

The present invention and process relates to crystal lattice mismatched semiconductor composite having a first semiconductor layer and a second semiconductor growth layer deposited thereon to form an interface wherein the growth layer can be deposited at thicknesses in excess of the critical thickness, even up to about 10x critical thickness. Such composite has an interface which is substantially free of interface defects. For example, the size of the growth areas in a mismatched In.sub.0.05 Ga.sub.0.95 As/(001)GaAs interface was controlled by fabricating 2-.mu.m high pillars of various lateral geometries and lateral dimensions before the epitaxial deposition of 3500.ANG. of In.sub.0.05 Ga.sub.0.95 As. The linear dislocation density at the interface was reduced from >5000 dislocations/cm to about zero for 25-.mu.m lateral dimensions and to less than 800 dislocations/cm for lateral dimensions as large as 100 .mu.m. The fabricated pillars control the lateral dimensions of the growth layer and block the glide of misfit dislocations with the resultant decrease in dislocation density.

Method for reducing or eliminating interface defects in mismatched semiconductor epilayers

DOEpatents

Fitzgerald, E.A. Jr.; Ast, D.G.

1992-10-20

The present invention and process relates to crystal lattice mismatched semiconductor composite having a first semiconductor layer and a second semiconductor growth layer deposited thereon to form an interface wherein the growth layer can be deposited at thicknesses in excess of the critical thickness, even up to about 10[times] critical thickness. Such composite has an interface which is substantially free of interface defects. For example, the size of the growth areas in a mismatched In[sub 0.05]Ga[sub 0.95]As/(001)GaAs interface was controlled by fabricating 2-[mu]m high pillars of various lateral geometries and lateral dimensions before the epitaxial deposition of 3500 [angstrom] of In[sub 0.05]Ga[sub 0.95]As. The linear dislocation density at the interface was reduced from >5000 dislocations/cm to about zero for 25-[mu]m lateral dimensions and to less than 800 dislocations/cm for lateral dimensions as large as 100 [mu]m. The fabricated pillars control the lateral dimensions of the growth layer and block the glide of misfit dislocations with the resultant decrease in dislocation density. 7 figs.

Differentiating defects in red oak lumber by discriminant analysis using color, shape, and density

Treesearch

B. H. Bond; D. Earl Kline; Philip A. Araman

2002-01-01

Defect color, shape, and density measures aid in the differentiation of knots, bark pockets, stain/mineral streak, and clearwood in red oak, (Quercus rubra). Various color, shape, and density measures were extracted for defects present in color and X-ray images captured using a color line scan camera and an X-ray line scan detector. Analysis of variance was used to...

Defect structure of high temperature hydride vapor phase epitaxy-grown epitaxial (0 0 0 1) AlN/sapphire using growth mode modification process

NASA Astrophysics Data System (ADS)

Su, Xujun; Zhang, Jicai; Huang, Jun; Zhang, Jinping; Wang, Jianfeng; Xu, Ke

2017-06-01

Defect structures were investigated by transmission electron microscopy for AlN/sapphire (0 0 0 1) epilayers grown by high temperature hydride vapor phase epitaxy using a growth mode modification process. The defect structures, including threading dislocations, inversion domains, and voids, were analyzed by diffraction contrast, high-resolution imaging, and convergent beam diffraction. AlN film growth was initiated at 1450 °C with high V/III ratio for 8 min. This was followed by low V/III ratio growth for 12 min. The near-interfacial region shows a high density of threading dislocations and inversion domains. Most of these dislocations have Burgers vector b = 1/3〈1 1 2 0〉 and were reduced with the formation of dislocation loops. In the middle range 400 nm < h < 2 μm, dislocations gradually aggregated and reduced to ∼109 cm-2. The inversion domains have a shuttle-like shape with staggered boundaries that deviate by ∼ ±5° from the c axis. Above 2 μm thickness, the film consists of isolated threading dislocations with a total density of 8 × 108 cm-2. Most of threading dislocations are either pure edge or mixed dislocations. The threading dislocation reduction in these films is associated with dislocation loops formation and dislocation aggregation-interaction during island growth with high V/III ratio.

High-temperature change of the creep rate in YBa2Cu3O7-δ films with different pinning landscapes

NASA Astrophysics Data System (ADS)

Haberkorn, N.; Miura, M.; Baca, J.; Maiorov, B.; Usov, I.; Dowden, P.; Foltyn, S. R.; Holesinger, T. G.; Willis, J. O.; Marken, K. R.; Izumi, T.; Shiohara, Y.; Civale, L.

2012-05-01

Magnetic relaxation measurements in YBa2Cu3O7-δ (YBCO) films at intermediate and high temperatures show that the collective vortex creep based on the elastic motion of the vortex lattice has a crossover to fast creep that significantly reduces the superconducting critical current density (Jc). This crossover occurs at temperatures much lower than the irreversibility field line. We study the influence of different kinds of crystalline defects, such as nanorods, twin boundaries, and nanoparticles, on the high-temperature vortex phase diagram of YBCO films. We found that the magnetization relaxation data is a fundamental tool to understand the pinning at high temperatures. The results indicate that high Jc values are directly associated with small creep rates. Based on the analysis of the depinning temperature in films with columnar defects, our results indicate that the size of the defects is the relevant parameter that determines thermal depinning at high temperatures. Also, the extension of the collective creep regime depends on the density of the pinning centers.

Thermal conductivity of graphene with defects induced by electron beam irradiation

NASA Astrophysics Data System (ADS)

Malekpour, Hoda; Ramnani, Pankaj; Srinivasan, Srilok; Balasubramanian, Ganesh; Nika, Denis L.; Mulchandani, Ashok; Lake, Roger K.; Balandin, Alexander A.

2016-07-01

We investigate the thermal conductivity of suspended graphene as a function of the density of defects, ND, introduced in a controllable way. High-quality graphene layers are synthesized using chemical vapor deposition, transferred onto a transmission electron microscopy grid, and suspended over ~7.5 μm size square holes. Defects are induced by irradiation of graphene with the low-energy electron beam (20 keV) and quantified by the Raman D-to-G peak intensity ratio. As the defect density changes from 2.0 × 1010 cm-2 to 1.8 × 1011 cm-2 the thermal conductivity decreases from ~(1.8 +/- 0.2) × 103 W mK-1 to ~(4.0 +/- 0.2) × 102 W mK-1 near room temperature. At higher defect densities, the thermal conductivity reveals an intriguing saturation-type behavior at a relatively high value of ~400 W mK-1. The thermal conductivity dependence on the defect density is analyzed using the Boltzmann transport equation and molecular dynamics simulations. The results are important for understanding phonon - point defect scattering in two-dimensional systems and for practical applications of graphene in thermal management.We investigate the thermal conductivity of suspended graphene as a function of the density of defects, ND, introduced in a controllable way. High-quality graphene layers are synthesized using chemical vapor deposition, transferred onto a transmission electron microscopy grid, and suspended over ~7.5 μm size square holes. Defects are induced by irradiation of graphene with the low-energy electron beam (20 keV) and quantified by the Raman D-to-G peak intensity ratio. As the defect density changes from 2.0 × 1010 cm-2 to 1.8 × 1011 cm-2 the thermal conductivity decreases from ~(1.8 +/- 0.2) × 103 W mK-1 to ~(4.0 +/- 0.2) × 102 W mK-1 near room temperature. At higher defect densities, the thermal conductivity reveals an intriguing saturation-type behavior at a relatively high value of ~400 W mK-1. The thermal conductivity dependence on the defect density is analyzed using the Boltzmann transport equation and molecular dynamics simulations. The results are important for understanding phonon - point defect scattering in two-dimensional systems and for practical applications of graphene in thermal management. Electronic supplementary information (ESI) available: Additional thermal conductivity measurements data. See DOI: 10.1039/c6nr03470e

Influence of impurities on the high temperature conductivity of SrTiO3

NASA Astrophysics Data System (ADS)

Bowes, Preston C.; Baker, Jonathon N.; Harris, Joshua S.; Behrhorst, Brian D.; Irving, Douglas L.

2018-01-01

In studies of high temperature electrical conductivity (HiTEC) of dielectrics, the impurity in the highest concentration is assumed to form a single defect that controls HiTEC. However, carrier concentrations are typically at or below the level of background impurities, and all impurities may complex with native defects. Canonical defect models ignore complex formation and lump defects from multiple impurities into a single effective defect to reduce the number of associated reactions. To evaluate the importance of background impurities and defect complexes on HiTEC, a grand canonical defect model was developed with input from density functional theory calculations using hybrid exchange correlation functionals. The influence of common background impurities and first nearest neighbor complexes with oxygen vacancies (vO) was studied for three doping cases: nominally undoped, donor doped, and acceptor doped SrTiO3. In each case, conductivity depended on the ensemble of impurity defects simulated with the extent of the dependence governed by the character of the dominant impurity and its tendency to complex with vO. Agreement between simulated and measured conductivity profiles as a function of temperature and oxygen partial pressure improved significantly when background impurities were included in the nominally undoped case. Effects of the impurities simulated were reduced in the Nb and Al doped cases as both elements did not form complexes and were present in concentrations well exceeding all other active impurities. The influence of individual impurities on HiTEC in SrTiO3 was isolated and discussed and motivates further experiments on singly doped SrTiO3.

Defects activated photoluminescence in two-dimensional semiconductors: interplay between bound, charged, and free excitons

PubMed Central

Tongay, Sefaattin; Suh, Joonki; Ataca, Can; Fan, Wen; Luce, Alexander; Kang, Jeong Seuk; Liu, Jonathan; Ko, Changhyun; Raghunathanan, Rajamani; Zhou, Jian; Ogletree, Frank; Li, Jingbo; Grossman, Jeffrey C.; Wu, Junqiao

2013-01-01

Point defects in semiconductors can trap free charge carriers and localize excitons. The interaction between these defects and charge carriers becomes stronger at reduced dimensionalities, and is expected to greatly influence physical properties of the hosting material. We investigated effects of anion vacancies in monolayer transition metal dichalcogenides as two-dimensional (2D) semiconductors where the vacancies density is controlled by α-particle irradiation or thermal-annealing. We found a new, sub-bandgap emission peak as well as increase in overall photoluminescence intensity as a result of the vacancy generation. Interestingly, these effects are absent when measured in vacuum. We conclude that in opposite to conventional wisdom, optical quality at room temperature cannot be used as criteria to assess crystal quality of the 2D semiconductors. Our results not only shed light on defect and exciton physics of 2D semiconductors, but also offer a new route toward tailoring optical properties of 2D semiconductors by defect engineering. PMID:24029823

Theoretical investigations on the structures and properties of CL-20/TNT cocrystal and its defective models by molecular dynamics simulation.

PubMed

Hang, Gui-Yun; Yu, Wen-Li; Wang, Tao; Wang, Jin-Tao

2018-06-09

"Perfect" and defective models of CL-20/TNT cocrystal explosive were established. Molecular dynamics methods were introduced to determine the structures and predict the comprehensive performances, including stabilities, sensitivity, energy density and mechanical properties, of the different models. The influences of crystal defects on the properties of these explosives were investigated and evaluated. The results show that, compared with the "perfect" model, the rigidity and toughness of defective models are decreased, while the ductility, tenacity and plastic properties are enhanced. The binding energies, interaction energy of the trigger bond, and the cohesive energy density of defective crystals declined, thus implying that stabilities are weakened, the explosive molecule is activated, trigger bond strength is diminished and safety is worsened. Detonation performance showed that, owing to the influence of crystal defects, the density is lessened, detonation pressure and detonation velocity are also declined, i.e., the power of defective explosive is decreased. In a word, the crystal defects may have a favorable effect on the mechanical properties, but have a disadvantageous influence on sensitivity, stability and energy density of CL-20/TNT cocrystal explosive. The results could provide theoretical guidance and practical instructions to estimate the properties of defective crystal models.

Theoretical evidence for unexpected O-rich phases at corners of MgO surfaces

NASA Astrophysics Data System (ADS)

Bhattacharya, Saswata; Berger, Daniel; Reuter, Karsten; Ghiringhelli, Luca M.; Levchenko, Sergey V.

2017-12-01

Realistic oxide materials are often semiconductors, in particular at elevated temperatures, and their surfaces contain undercoordinated atoms at structural defects such as steps and corners. Using hybrid density-functional theory and ab initio atomistic thermodynamics, we investigate the interplay of bond-making, bond-breaking, and charge-carrier trapping at the corner defects at the (100) surface of a p -doped MgO in thermodynamic equilibrium with an O2 atmosphere. We show that by manipulating the coordination of surface atoms, one can drastically change and even reverse the order of stability of reduced versus oxidized surface sites.

Quasiparticle and hybrid density functional methods in defect studies: An application to the nitrogen vacancy in GaN

NASA Astrophysics Data System (ADS)

Lewis, D. K.; Matsubara, M.; Bellotti, E.; Sharifzadeh, S.

2017-12-01

Defects in semiconductors can play a vital role in the performance of electronic devices, with native defects often dominating the electronic properties of the semiconductor. Understanding the relationship between structural defects and electronic function will be central to the design of new high-performance materials. In particular, it is necessary to quantitatively understand the energy and lifetime of electronic states associated with the defect. Here, we apply first-principles density functional theory (DFT) and many-body perturbation theory within the GW approximation to understand the nature and energy of the defect states associated with a charged nitrogen vacancy on the electronic properties of gallium nitride (GaN), as a model of a well-studied and important wide gap semiconductor grown with defects. We systematically investigate the sources of error associated with the GW approximation and the role of the underlying atomic structure on the predicted defect state energies. Additionally, analysis of the computed electronic density of states (DOS) reveals that there is one occupied defect state 0.2 eV below the valence band maximum and three unoccupied defect states at energy of 0.2-0.4 eV above the conduction band minimum, suggesting that this defect in the +1 charge state will not behave as a carrier trap. Furthermore, we compare the character and energy of the defect state obtained from GW and DFT using the HSE approximate density functional and find excellent agreement. This systematic study provides a more complete understanding of how to obtain quantitative defect energy states in bulk semiconductors.

Decoupling the Effects of Mass Density and Hydrogen-, Oxygen-, and Aluminum-Based Defects on Optoelectronic Properties of Realistic Amorphous Alumina.

PubMed

Riffet, Vanessa; Vidal, Julien

2017-06-01

The search for functional materials is currently hindered by the difficulty to find significant correlation between constitutive properties of a material and its functional properties. In the case of amorphous materials, the diversity of local structures, chemical composition, impurities and mass densities makes such a connection difficult to be addressed. In this Letter, the relation between refractive index and composition has been investigated for amorphous AlO x materials, including nonstoichiometric AlO x , emphasizing the role of structural defects and the absence of effect of the band gap variation. It is found that the Newton-Drude (ND) relation predicts the refractive index from mass density with a rather high level of precision apart from some structures displaying structural defects. Our results show especially that O- and Al-based defects act as additive local disturbance in the vicinity of band gap, allowing us to decouple the mass density effects from defect effects (n = n[ND] + Δn defect ).

Diameter Dependence of Planar Defects in InP Nanowires

PubMed Central

Wang, Fengyun; Wang, Chao; Wang, Yiqian; Zhang, Minghuan; Han, Zhenlian; Yip, SenPo; Shen, Lifan; Han, Ning; Pun, Edwin Y. B.; Ho, Johnny C.

2016-01-01

In this work, extensive characterization and complementary theoretical analysis have been carried out on Au-catalyzed InP nanowires in order to understand the planar defect formation as a function of nanowire diameter. From the detailed transmission electron microscopic measurements, the density of stacking faults and twin defects are found to monotonically decrease as the nanowire diameter is decreased to 10 nm, and the chemical analysis clearly indicates the drastic impact of In catalytic supersaturation in Au nanoparticles on the minimized planar defect formation in miniaturized nanowires. Specifically, during the chemical vapor deposition of InP nanowires, a significant amount of planar defects is created when the catalyst seed sizes are increased with the lower degree of In supersaturation as dictated by the Gibbs-Thomson effect, and an insufficient In diffusion (or Au-rich enhancement) would lead to a reduced and non-uniform In precipitation at the NW growing interface. The results presented here provide an insight into the fabrication of “bottom-up” InP NWs with minimized defect concentration which are suitable for various device applications. PMID:27616584

Diameter Dependence of Planar Defects in InP Nanowires.

PubMed

Wang, Fengyun; Wang, Chao; Wang, Yiqian; Zhang, Minghuan; Han, Zhenlian; Yip, SenPo; Shen, Lifan; Han, Ning; Pun, Edwin Y B; Ho, Johnny C

2016-09-12

In this work, extensive characterization and complementary theoretical analysis have been carried out on Au-catalyzed InP nanowires in order to understand the planar defect formation as a function of nanowire diameter. From the detailed transmission electron microscopic measurements, the density of stacking faults and twin defects are found to monotonically decrease as the nanowire diameter is decreased to 10 nm, and the chemical analysis clearly indicates the drastic impact of In catalytic supersaturation in Au nanoparticles on the minimized planar defect formation in miniaturized nanowires. Specifically, during the chemical vapor deposition of InP nanowires, a significant amount of planar defects is created when the catalyst seed sizes are increased with the lower degree of In supersaturation as dictated by the Gibbs-Thomson effect, and an insufficient In diffusion (or Au-rich enhancement) would lead to a reduced and non-uniform In precipitation at the NW growing interface. The results presented here provide an insight into the fabrication of "bottom-up" InP NWs with minimized defect concentration which are suitable for various device applications.

Emitter/absorber interface of CdTe solar cells

DOE Office of Scientific and Technical Information (OSTI.GOV)

Song, Tao; Kanevce, Ana; Sites, James R.

The performance of CdTe solar cells can be very sensitive to their emitter/absorber interfaces, especially for high-efficiency cells with improved bulk properties. When interface defect states are located at efficient recombination energies, performance losses from acceptor-type interface defects can be significant. Numerical simulations show that the emitter/absorber band alignment, the emitter doping and thickness, and the defect properties of the interface (i.e. defect density, defect type, and defect energy) can all play significant roles in the interface recombination. In particular, a type I heterojunction with small conduction-band offset (0.1 eV /= 0.4 eV), however, can impede electron transport and leadmore » to a reduction of photocurrent and fill-factor. In contrast to the spike, a 'cliff' (.delta..EC < 0 eV) is likely to allow many holes in the vicinity of the interface, which will assist interface recombination and result in a reduced open-circuit voltage. In addition, a thin and highly-doped emitter can invert the absorber, form a large hole barrier, and decrease device performance losses due to high interface defect density. CdS is the most common emitter material used in CdTe solar cells, but the CdS/CdTe interface is in the cliff category and is not favorable from the band-offset perspective. Other n-type emitter choices, such as (Mg,Zn)O, Cd(S,O), or (Cd,Mg)Te, can be tuned by varying the elemental ratio for an optimal positive value of ..delta..EC. These materials are predicted to yield higher voltages and would therefore be better candidates for the CdTe-cell emitter.« less

α-Synuclein fibril-induced paradoxical structural and functional defects in hippocampal neurons.

PubMed

Froula, Jessica M; Henderson, Benjamin W; Gonzalez, Jose Carlos; Vaden, Jada H; Mclean, John W; Wu, Yumei; Banumurthy, Gokulakrishna; Overstreet-Wadiche, Linda; Herskowitz, Jeremy H; Volpicelli-Daley, Laura A

2018-05-01

Neuronal inclusions composed of α-synuclein (α-syn) characterize Parkinson's Disease (PD) and Dementia with Lewy bodies (DLB). Cognitive dysfunction defines DLB, and up to 80% of PD patients develop dementia. α-Syn inclusions are abundant in the hippocampus, yet functional consequences are unclear. To determine if pathologic α-syn causes neuronal defects, we induced endogenous α-syn to form inclusions resembling those found in diseased brains by treating hippocampal neurons with α-syn fibrils. At seven days after adding fibrils, α-syn inclusions are abundant in axons, but there is no cell death at this time point, allowing us to assess for potential alterations in neuronal function that are not caused by neuron death. We found that exposure of neurons to fibrils caused a significant reduction in mushroom spine densities, adding to the growing body of literature showing that altered spine morphology is a major pathologic phenotype in synucleinopathies. The reduction in spine densities occurred only in wild type neurons and not in neurons from α-syn knockout mice, suggesting that the changes in spine morphology result from fibril-induced corruption of endogenously expressed α-syn. Paradoxically, reduced postsynaptic spine density was accompanied by increased frequency of miniature excitatory postsynaptic currents (EPSCs) and presynaptic docked vesicles, suggesting enhanced presynaptic function. Action-potential dependent activity was unchanged, suggesting compensatory mechanisms responding to synaptic defects. Although activity at the level of the synapse was unchanged, neurons exposed to α-syn fibrils, showed reduced frequency and amplitudes of spontaneous Ca 2+ transients. These findings open areas of research to determine the mechanisms that alter neuronal function in brain regions critical for cognition at time points before neuron death.

Reduction of damage initiation density in fused silica optics via UV laser conditioning

DOEpatents

Peterson, John E.; Maricle, Stephen M.; Brusasco, Raymond M.; Penetrante, Bernardino M.

2004-03-16

The present invention provides a method for reducing the density of sites on the surface of fused silica optics that are prone to the initiation of laser-induced damage, resulting in optics which have far fewer catastrophic defects and are better capable of resisting optical deterioration upon exposure for a long period of time to a high-power laser beam having a wavelength of about 360 nm or less. The initiation of laser-induced damage is reduced by conditioning the optic at low fluences below levels that normally lead to catastrophic growth of damage. When the optic is then irradiated at its high fluence design limit, the concentration of catastrophic damage sites that form on the surface of the optic is greatly reduced.

Influence of defects and doping on phonon transport properties of monolayer MoSe2

NASA Astrophysics Data System (ADS)

Yan, Zhequan; Yoon, Mina; Kumar, Satish

2018-07-01

The doping of monolayer MoSe2 by tungsten (W) can suppress the Se vacancy concentration, but how doping and resulting change in defect concentration can tune its thermal properties is not understood yet. We use first-principles density functional theory (DFT) along with the phonon Boltzmann transport equation (BTE) to study the phonon transport properties of pristine MoSe2 and W doped MoSe2 with and without the presence of Se vacancies. We found that for samples without Se vacancy, the W doping could enhance the thermal transport of monolayer MoSe2 due to reduced three-phonon scattering phase space. For example, we observed that the 16.7% W doping increases the thermal conductivity of the monolayer MoSe2 with 2% Se vacancy by 80% if all vacancies can be suppressed by W-doping. However, the W doping in the defective MoSe2 amplifies the influence of the phonon scattering caused by the Se vacancies, which results in a further decrease in thermal conductivity of monolayer MoSe2 with defects. This is found to be related with higher phonon density of states of Mo0.83W0.17Se2 and larger mass difference between W and Se atoms compared to Mo and Se atoms. This study deciphers the effect of defects and doping on the thermal conductivity of monolayer MoSe2, which helps us understand the mechanism of defect-induced phonon transport, and provides insights into enhancing the heat dissipation in MoSe2-based electronic devices.

TiN/Al2O3/ZnO gate stack engineering for top-gate thin film transistors by combination of post oxidation and annealing

NASA Astrophysics Data System (ADS)

Kato, Kimihiko; Matsui, Hiroaki; Tabata, Hitoshi; Takenaka, Mitsuru; Takagi, Shinichi

2018-04-01

Control of fabrication processes for a gate stack structure with a ZnO thin channel layer and an Al2O3 gate insulator has been examined for enhancing the performance of a top-gate ZnO thin film transistor (TFT). The Al2O3/ZnO interface and the ZnO layer are defective just after the Al2O3 layer formation by atomic layer deposition. Post treatments such as plasma oxidation, annealing after the Al2O3 deposition, and gate metal formation (PMA) are promising to improve the interfacial and channel layer qualities drastically. Post-plasma oxidation effectively reduces the interfacial defect density and eliminates Fermi level pinning at the Al2O3/ZnO interface, which is essential for improving the cut-off of the drain current of TFTs. A thermal effect of post-Al2O3 deposition annealing at 350 °C can improve the crystalline quality of the ZnO layer, enhancing the mobility. On the other hand, impacts of post-Al2O3 deposition annealing and PMA need to be optimized because the annealing can also accompany the increase in the shallow-level defect density and the resulting electron concentration, in addition to the reduction in the deep-level defect density. The development of the interfacial control technique has realized the excellent TFT performance with a large ON/OFF ratio, steep subthreshold characteristics, and high field-effect mobility.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vörös, Márton; Brawand, Nicholas P.; Galli, Giulia

Lead chalcogenide (PbX) nanoparticles are promising materials for solar energy conversion. However, the presence of trap states in their electronic gap limits their usability, and developing a universal strategy to remove trap states is a persistent challenge. Using calculations based on density functional theory, we show that hydrogen acts as an amphoteric impurity on PbX nanoparticle surfaces; hydrogen atoms may passivate defects arising from ligand imbalance or off-stoichiometric surface terminations irrespective of whether they originate from cation or anion excess. In addition, we show, using constrained density functional theory calculations, that hydrogen treatment of defective nanoparticles is also beneficial formore » charge transport in films. We also find that hydrogen adsorption on stoichiometric nanoparticles leads to electronic doping, preferentially n-type. Lastly, our findings suggest that postsynthesis hydrogen treatment of lead chalcogenide nanoparticle films is a viable approach to reduce electronic trap states or to dope well-passivated films.« less

Effect of inversion layer at iron pyrite surface on photovoltaic device

NASA Astrophysics Data System (ADS)

Uchiyama, Shunsuke; Ishikawa, Yasuaki; Uraoka, Yukiharu

2018-03-01

Iron pyrite has great potential as a thin-film solar cell material because it has high optical absorption, low cost, and is earth-abundant. However, previously reported iron pyrite solar cells showed poor photovoltaic characteristics. Here, we have numerically simulated its photovoltaic characteristics and band structures by utilizing a two-dimensional (2D) device simulator, ATLAS, to evaluate the effects of an inversion layer at the surface and a high density of deep donor defect states in the bulk. We found that previous device structures did not consider the inversion layer at the surface region of iron pyrite, which made it difficult to obtain the conversion efficiency. Therefore, we remodeled the device structure and suggested that removing the inversion layer and reducing the density of deep donor defect states would lead to a high conversion efficiency of iron pyrite solar cells.

Structure and yarn sensor for fabric

DOEpatents

Mee, David K.; Allgood, Glenn O.; Mooney, Larry R.; Duncan, Michael G.; Turner, John C.; Treece, Dale A.

1998-01-01

A structure and yarn sensor for fabric directly determines pick density in a fabric thereby allowing fabric length and velocity to be calculated from a count of the picks made by the sensor over known time intervals. The structure and yarn sensor is also capable of detecting full length woven defects and fabric. As a result, an inexpensive on-line pick (or course) density measurement can be performed which allows a loom or knitting machine to be adjusted by either manual or automatic means to maintain closer fiber density tolerances. Such a sensor apparatus dramatically reduces fabric production costs and significantly improves fabric consistency and quality for woven or knitted fabric.

Structure and yarn sensor for fabric

DOEpatents

Mee, D.K.; Allgood, G.O.; Mooney, L.R.; Duncan, M.G.; Turner, J.C.; Treece, D.A.

1998-10-20

A structure and yarn sensor for fabric directly determines pick density in a fabric thereby allowing fabric length and velocity to be calculated from a count of the picks made by the sensor over known time intervals. The structure and yarn sensor is also capable of detecting full length woven defects and fabric. As a result, an inexpensive on-line pick (or course) density measurement can be performed which allows a loom or knitting machine to be adjusted by either manual or automatic means to maintain closer fiber density tolerances. Such a sensor apparatus dramatically reduces fabric production costs and significantly improves fabric consistency and quality for woven or knitted fabric. 13 figs.

Hydrogen density of states and defects densities in a-Si:H

DOE Office of Scientific and Technical Information (OSTI.GOV)

Deane, S.C.; Powell, M.J.; Robertson, J.

1996-12-31

The properties of hydrogenated amorphous silicon (a-Si:H) and its devices depend fundamentally on the density of states (DOS) in the gap due to dangling bonds. It is generally believed that the density of dangling bonds is controlled by a chemical equilibrium with the weak Si-Si bonds which form the localized valence band tail states. Further details are given of a unified model of the hydrogen density of states and defect pool of a-Si:H. The model is compared to other defect models and extended to describe a-Si alloys and the creation of valence band tail states during growth.

Mitigating Structural Defects in Droop-Minimizing InGaN/GaN Quantum Well Heterostructures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhao, Zhibo; Chesin, Jordan; Singh, Akshay

2016-12-01

Modern commercial InGaN/GaN blue LEDs continue to suffer from efficiency droop, a reduction in efficiency with increasing drive current. External quantum efficiency (EQE) typically peaks at low drive currents (< 10 A cm 2) and drops monotonically at higher current densities, falling to <85% of the peak EQE at a drive current of 100 A cm 2. Mitigating droop-related losses will yield tremendous gains in both luminous efficacy (lumens/W) and cost (lumens/$). Such improvements are critical for continued large-scale market penetration of LED technologies, particularly in high-power and high flux per unit area applications. However, device structures that reduce droopmore » typically require higher indium content and are accompanied by a corresponding degradation in material quality which negates the droop improvement via enhanced Shockley-Read-Hall (SRH) recombination. In this work, we use advanced characterization techniques to identify and classify structural defects in InGaN/GaN quantum well (QW) heterostructures that share features with low-droop designs. Using aberration-corrected scanning transmission electron microscopy (C s-STEM), we find the presence of severe well width fluctuations (WWFs) in a number of low droop device architectures. However, the presence of WWFs does not correlate strongly with external quantum efficiency nor defect densities measured via deep level optical spectroscopy (DLOS). Hence, performance losses in the heterostructures of interest are likely dominated by nanoscale point or interfacial defects rather than large-scale extended defects.« less

Alveolar bone regeneration for immediate implant placement using an injectable bone substitute: an experimental study in dogs.

PubMed

Boix, Damien; Gauthier, Olivier; Guicheux, Jérôme; Pilet, Paul; Weiss, Pierre; Grimandi, Gaël; Daculsi, Guy

2004-05-01

The aim of the present study was to assess the efficacy of a ready-to-use injectable bone substitute for bone regeneration around dental implants placed into fresh extraction sockets. Third and fourth mandibular premolars were extracted from three beagle dogs and the interradicular septa were surgically reduced to induce a mesial bone defect. Thereafter, titanium implants were immediately placed. On the left side of the jaw, mesial bone defects were filled with an injectable bone substitute (IBS), obtained by combining a polymer and biphasic calcium phosphate ceramic granules. The right defects were left unfilled as controls. After 3 months of healing, specimens were prepared for histological and histomorphometric evaluations. No post-surgical complications were observed during the healing period. In all experimental conditions, histological observations revealed a lamellar bone formation in contact with the implant. Histomorphometric analysis showed that IBS triggers a significant (P<0.05) increase in terms of the number of threads in contact with bone, bone-to-implant contact, and peri-implant bone density of approximately 8.6%, 11.0%, and 14.7%, respectively. In addition, no significant difference was observed when number of threads, bone-to-implant contact, and bone density in the filled defects were compared to the no-defect sites. It is concluded that an injectable bone substitute composed of a polymeric carrier and calcium phosphate significantly increases bone regeneration around immediately placed implants.

Phenotypic Spectrum in Osteogenesis Imperfecta Due to Mutations in TMEM38B: Unraveling a Complex Cellular Defect.

PubMed

Webb, Emma A; Balasubramanian, Meena; Fratzl-Zelman, Nadja; Cabral, Wayne A; Titheradge, Hannah; Alsaedi, Atif; Saraff, Vrinda; Vogt, Julie; Cole, Trevor; Stewart, Susan; Crabtree, Nicola J; Sargent, Brandi M; Gamsjaeger, Sonja; Paschalis, Eleftherios P; Roschger, Paul; Klaushofer, Klaus; Shaw, Nick J; Marini, Joan C; Högler, Wolfgang

2017-06-01

Recessive mutations in TMEM38B cause type XIV osteogenesis imperfecta (OI) by dysregulating intracellular calcium flux. Clinical and bone material phenotype description and osteoblast differentiation studies. Natural history study in pediatric research centers. Eight patients with type XIV OI. Clinical examinations included bone mineral density, radiographs, echocardiography, and muscle biopsy. Bone biopsy samples (n = 3) were analyzed using histomorphometry, quantitative backscattered electron microscopy, and Raman microspectroscopy. Cellular differentiation studies were performed on proband and control osteoblasts and normal murine osteoclasts. Type XIV OI clinical phenotype ranges from asymptomatic to severe. Previously unreported features include vertebral fractures, periosteal cloaking, coxa vara, and extraskeletal features (muscular hypotonia, cardiac abnormalities). Proband lumbar spine bone density z score was reduced [median -3.3 (range -4.77 to +0.1; n = 7)] and increased by +1.7 (1.17 to 3.0; n = 3) following bisphosphonate therapy. TMEM38B mutant bone has reduced trabecular bone volume, osteoblast, and particularly osteoclast numbers, with >80% reduction in bone resorption. Bone matrix mineralization is normal and nanoporosity low. We demonstrate a complex osteoblast differentiation defect with decreased expression of early markers and increased expression of late and mineralization-related markers. Predominance of trimeric intracellular cation channel type B over type A expression in murine osteoclasts supports an intrinsic osteoclast defect underlying low bone turnover. OI type XIV has a bone histology, matrix mineralization, and osteoblast differentiation pattern that is distinct from OI with collagen defects. Probands are responsive to bisphosphonates and some show muscular and cardiovascular features possibly related to intracellular calcium flux abnormalities. Copyright © 2017 Endocrine Society

Defects in GaAs films grown by MOMBE

NASA Astrophysics Data System (ADS)

Werner, K.; Heinecke, H.; Weyers, M.; Lüth, H.; Balk, P.

1987-02-01

The nature and densities of the defects obtained in MOMBE GaAs films have been studied. In addition to particulate matter deposited on the surface, imperfections in the substrate will lead to defect generation. Furthermore, the rate of generation is strongly affected by the ratio of the pressures of the group III alkyl and the group V hydride in the molecular beams and by the growth temperature, also on defect-free substrates. Doping has no effect on the defect structure of the surface. By proper choice of experimental conditions defect densities below 100 cm -2 may be consistently obtained.

Thermal conductivity of graphene with defects induced by electron beam irradiation.

PubMed

Malekpour, Hoda; Ramnani, Pankaj; Srinivasan, Srilok; Balasubramanian, Ganesh; Nika, Denis L; Mulchandani, Ashok; Lake, Roger K; Balandin, Alexander A

2016-08-14

We investigate the thermal conductivity of suspended graphene as a function of the density of defects, ND, introduced in a controllable way. High-quality graphene layers are synthesized using chemical vapor deposition, transferred onto a transmission electron microscopy grid, and suspended over ∼7.5 μm size square holes. Defects are induced by irradiation of graphene with the low-energy electron beam (20 keV) and quantified by the Raman D-to-G peak intensity ratio. As the defect density changes from 2.0 × 10(10) cm(-2) to 1.8 × 10(11) cm(-2) the thermal conductivity decreases from ∼(1.8 ± 0.2) × 10(3) W mK(-1) to ∼(4.0 ± 0.2) × 10(2) W mK(-1) near room temperature. At higher defect densities, the thermal conductivity reveals an intriguing saturation-type behavior at a relatively high value of ∼400 W mK(-1). The thermal conductivity dependence on the defect density is analyzed using the Boltzmann transport equation and molecular dynamics simulations. The results are important for understanding phonon - point defect scattering in two-dimensional systems and for practical applications of graphene in thermal management.

Resistive switching near electrode interfaces: Estimations by a current model

NASA Astrophysics Data System (ADS)

Schroeder, Herbert; Zurhelle, Alexander; Stemmer, Stefanie; Marchewka, Astrid; Waser, Rainer

2013-02-01

The growing resistive switching database is accompanied by many detailed mechanisms which often are pure hypotheses. Some of these suggested models can be verified by checking their predictions with the benchmarks of future memory cells. The valence change memory model assumes that the different resistances in ON and OFF states are made by changing the defect density profiles in a sheet near one working electrode during switching. The resulting different READ current densities in ON and OFF states were calculated by using an appropriate simulation model with variation of several important defect and material parameters of the metal/insulator (oxide)/metal thin film stack such as defect density and its profile change in density and thickness, height of the interface barrier, dielectric permittivity, applied voltage. The results were compared to the benchmarks and some memory windows of the varied parameters can be defined: The required ON state READ current density of 105 A/cm2 can only be achieved for barriers smaller than 0.7 eV and defect densities larger than 3 × 1020 cm-3. The required current ratio between ON and OFF states of at least 10 requests defect density reduction of approximately an order of magnitude in a sheet of several nanometers near the working electrode.

Investigation of intrinsic defect magnetic properties in wurtzite ZnO materials

NASA Astrophysics Data System (ADS)

Fedorov, A. S.; Visotin, M. A.; Kholtobina, A. S.; Kuzubov, A. A.; Mikhaleva, N. S.; Hsu, Hua Shu

2017-10-01

Theoretical and experimental investigations of the ferromagnetism induced by intrinsic defects inside wurtzite zinc oxide structures are performed using magnetic field-dependent circular dichroism (MCD-H), direct magnetization measurement (M-H) by superconducting quantum interference device (SQUID) as well as by generalized gradient density functional theory (GGA-DFT). To investigate localized magnetic moments of bulk material intrinsic defects - vacancies, interstitial atoms and Frenkel defects, various-size periodic supercells are calculated. It is shown that oxygen interstitial atoms (Oi) or zinc vacancies (Znv) generate magnetic moments of 1,98 и 1,26 μB respectively, however, the magnitudes are significantly reduced when the distance between defects increases. At the same time, the magnetic moments of oxygen Frenkel defects are large ( 1.5-1.8 μB) and do not depend on the distance between the defects. It is shown that the origin of the induced ferromagnetism in bulk ZnO is the extra spin density on the oxygen atoms nearest to the defect. Also dependence of the magnetization of ZnO (10 1 ̅ 0) and (0001) thin films on the positions of Oi and Znv in subsurface layers were investigated and it is shown that the magnetic moments of both defects are significantly different from the values inside bulk material. In order to check theoretical results regarding the defect induced ferromagnetism in ZnO, two thin films doped by carbon (C) and having Zn interstitials and oxygen vacancies were prepared and annealed in vacuum and air, respectively. According to the MCD-H and M-H measurements, the film, which was annealed in air, exhibits a ferromagnetic behavior, while the other does not. One can assume annealing of ZnO in vacuum should create oxygen vacancies or Zn interstitial atoms. At that annealing of the second C:ZnO film in air leads to essential magnetization, probably by annihilation of oxygen vacancies, formation of interstitial oxygen atoms or zinc vacancies. Thus, our experimental results confirm our theoretical conclusions that ZnO magnetization origin are Oi or Znv defects.

Oxidation Behavior of Carbon Steel: Effect of Formation Temperature and pH of the Environment

NASA Astrophysics Data System (ADS)

Dubey, Vivekanand; Kain, Vivekanand

2017-11-01

The nature of surface oxide formed on carbon steel piping used in nuclear power plants affects flow-accelerated corrosion. In this investigation, carbon steel specimens were oxidized in an autoclave using demineralized water at various temperatures (150-300 °C) and at pH levels (neutral, 9.5). At low temperatures (< 240 °C), weight loss of specimens due to dissolution of iron in water occurred to a greater extent than weight gain due to oxide formation. With the increase in temperature, the extent of iron dissolution reduced and weight gain due to oxide formation increased. A similar trend was observed with the increase in pH as was observed with the increase in temperature. XRD and Raman spectroscopy confirmed the formation of magnetite. The oxide film formed by precipitation process was negligible at temperatures from 150 to 240 °C compared to that at higher temperatures (> 240 °C) as confirmed by scanning electron microscopy. Electrochemical impedance measurement followed by Mott-Schottky analysis indicated an increase in defect density with exposure duration at 150 °C at neutral pH but a low and stable defect density in alkaline environment. The defect density of the oxide formed at neutral pH at 150-300 °C was always higher than that formed in alkaline environment as reported in the literature.

Growing Platinum-Ruthenium-Tin ternary alloy nanoparticles on reduced graphene oxide for strong ligand effect toward enhanced ethanol oxidation reaction.

PubMed

Xia, Qing Qing; Zhang, Lian Ying; Zhao, Zhi Liang; Li, Chang Ming

2017-11-15

Uniform Pt 1 Ru 0.5 Sn 0.5 ternary alloy nanoparticles are in situ deposited on reduced graphene oxide (Pt 1 Ru 0.5 Sn 0.5 -RGO) through its functional groups and defects as nucleation sites to greatly electrocatalyze ethanol oxidation reaction for much higher mass current densities, larger apparent specific current densities and better stability than commercial Pt-C catalyst (Pt-C(commer)). Mechanistic studies indicate that the excellent electrocatalytic activity and anti-poisoning are resulted from a strong ligand effect of the ternary alloy components, in which the charge transfer is boosted while decreasing the density of states close to the Fermi level of Pt to reduce bond energy between Pt and CO-like adsorbates for greatly improved anti-poisoning ability. This work holds a great promise to fabricate a high performance anode catalyst with a low Pt loading for direct ethanol fuel cells. Copyright © 2017. Published by Elsevier Inc.

Nano-size defects in arsenic-implanted HgCdTe films: a HRTEM study

NASA Astrophysics Data System (ADS)

Bonchyk, O. Yu.; Savytskyy, H. V.; Swiatek, Z.; Morgiel, Y.; Izhnin, I. I.; Voitsekhovskii, A. V.; Korotaev, A. G.; Mynbaev, K. D.; Fitsych, O. I.; Varavin, V. S.; Dvoretsky, S. A.; Marin, D. V.; Yakushev, M. V.

2018-02-01

Radiation damage and its transformation under annealing were studied with bright-field and high-resolution transmission electron microscopy for arsenic-implanted HgCdTe films with graded-gap surface layers. In addition to typical highly defective layers in as-implanted material, a 50 nm-thick sub-surface layer with very low defect density was observed. The main defects in other layers after implantation were dislocation loops, yet after arsenic activation annealing, the dominating defects were single dislocations. Transport (from depth to surface), transformation and annihilation of radiation-induced defects were observed as a result of annealing, with the depth with the maximum defect density decreasing from 110 to 40 nm.

Growth Method-Dependent and Defect Density-Oriented Structural, Optical, Conductive, and Physical Properties of Solution-Grown ZnO Nanostructures.

PubMed

Rana, Abu Ul Hassan Sarwar; Lee, Ji Young; Shahid, Areej; Kim, Hyun-Seok

2017-09-10

It is time for industry to pay a serious heed to the application and quality-dependent research on the most important solution growth methods for ZnO, namely, aqueous chemical growth (ACG) and microwave-assisted growth (MAG) methods. This study proffers a critical analysis on how the defect density and formation behavior of ZnO nanostructures (ZNSs) are growth method-dependent. Both antithetical and facile methods are exploited to control the ZnO defect density and the growth mechanism. In this context, the growth of ZnO nanorods (ZNRs), nanoflowers, and nanotubes (ZNTs) are considered. The aforementioned growth methods directly stimulate the nanostructure crystal growth and, depending upon the defect density, ZNSs show different trends in structural, optical, etching, and conductive properties. The defect density of MAG ZNRs is the least because of an ample amount of thermal energy catered by high-power microwaves to the atoms to grow on appropriate crystallographic planes, which is not the case in faulty convective ACG ZNSs. Defect-centric etching of ZNRs into ZNTs is also probed and methodological constraints are proposed. ZNS optical properties are different in the visible region, which are quite peculiar, but outstanding for ZNRs. Hall effect measurements illustrate incongruent conductive trends in both samples.

Radiation resistance of oxide dispersion strengthened alloys: Perspectives from in situ observations and rate theory calculations

DOE PAGES

Liu, Xiang; Miao, Yinbin; Li, Meimei; ...

2018-04-15

Here, in situ ion irradiation and rate theory calculations were employed to directly compare the radiation resistance of an oxide dispersion strengthened alloy with that of a conventional ferritic/martensitic alloy. Compared to the rapid buildup of dislocation loops, loop growth, and formation of network dislocations in the conventional ferritic/martensitic alloy, the superior radiation resistance of the oxide dispersion strengthened alloy is manifested by its stable dislocation structure under the same irradiation conditions. Thus, the results are consistent with rate theory calculations, which show that high-density nanoparticles can significantly reduce freely migrating defects and suppress the buildup of clustered defects.

Radiation resistance of oxide dispersion strengthened alloys: Perspectives from in situ observations and rate theory calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Xiang; Miao, Yinbin; Li, Meimei

Here, in situ ion irradiation and rate theory calculations were employed to directly compare the radiation resistance of an oxide dispersion strengthened alloy with that of a conventional ferritic/martensitic alloy. Compared to the rapid buildup of dislocation loops, loop growth, and formation of network dislocations in the conventional ferritic/martensitic alloy, the superior radiation resistance of the oxide dispersion strengthened alloy is manifested by its stable dislocation structure under the same irradiation conditions. Thus, the results are consistent with rate theory calculations, which show that high-density nanoparticles can significantly reduce freely migrating defects and suppress the buildup of clustered defects.

Ultrahigh strength single crystalline nanowhiskers grown by physical vapor deposition.

PubMed

Richter, Gunther; Hillerich, Karla; Gianola, Daniel S; Mönig, Reiner; Kraft, Oliver; Volkert, Cynthia A

2009-08-01

The strength of metal crystals is reduced below the theoretical value by the presence of dislocations or by flaws that allow easy nucleation of dislocations. A straightforward method to minimize the number of defects and flaws and to presumably increase its strength is to increase the crystal quality or to reduce the crystal size. Here, we describe the successful fabrication of high aspect ratio nanowhiskers from a variety of face-centered cubic metals using a high temperature molecular beam epitaxy method. The presence of atomically smooth, faceted surfaces and absence of dislocations is confirmed using transmission electron microscopy investigations. Tensile tests performed in situ in a focused-ion beam scanning electron microscope on Cu nanowhiskers reveal strengths close to the theoretical upper limit and confirm that the properties of nanomaterials can be engineered by controlling defect and flaw densities.

How Reuse Influences Productivity in Object-Oriented Systems

NASA Technical Reports Server (NTRS)

Basili, Victor R.; Briand, Lionel C.; Melo, Walcelio L.

1997-01-01

Although reuse is assumed to be especially valuable in building high quality software as well as in Object Oriented (OO) development, limited empirical evidence connects reuse with productivity and quality gains. The author's eight system study begins to define such benefits in an OO framework, most notably in terms of reduce defect density and rework as well as in increased productivity.

Defect-engineered graphene chemical sensors with ultrahigh sensitivity.

PubMed

Lee, Geonyeop; Yang, Gwangseok; Cho, Ara; Han, Jeong Woo; Kim, Jihyun

2016-05-25

We report defect-engineered graphene chemical sensors with ultrahigh sensitivity (e.g., 33% improvement in NO2 sensing and 614% improvement in NH3 sensing). A conventional reactive ion etching system was used to introduce the defects in a controlled manner. The sensitivity of graphene-based chemical sensors increased with increasing defect density until the vacancy-dominant region was reached. In addition, the mechanism of gas sensing was systematically investigated via experiments and density functional theory calculations, which indicated that the vacancy defect is a major contributing factor to the enhanced sensitivity. This study revealed that defect engineering in graphene has significant potential for fabricating ultra-sensitive graphene chemical sensors.

Method of producing improved microstructure and properties for ceramic superconductors

DOEpatents

Singh, Jitendra P.; Guttschow, Rob A.; Dusek, Joseph T.; Poeppel, Roger B.

1996-01-01

A ceramic superconductor is produced by close control of oxygen partial pressure during sintering of the material. The resulting microstructure of YBa.sub.2 Cu.sub.3 O.sub.x indicates that sintering kinetics are enhanced at reduced p(O.sub.2). The density of specimens sintered at 910.degree. C. increased from 79 to 94% theoretical when p(O.sub.2) was decreased from 0.1 to 0.0001 MPa. The increase in density with decrease in p(O.sub.2) derives from enhanced sintering kinetics, due to increased defect concentration and decreased activation energy of the rate-controlling species undergoing diffusion. Sintering at 910.degree. C. resulted in a fine-grain microstructure, with an average grain size of approximately 4 .mu.m. Such a microstructure results in reduced microcracking, strengths as high as 191 MPa and high critical current density capacity.

Method of producing improved microstructure and properties for ceramic superconductors

DOEpatents

Singh, J.P.; Guttschow, R.A.; Dusek, J.T.; Poeppel, R.B.

1996-06-11

A ceramic superconductor is produced by close control of oxygen partial pressure during sintering of the material. The resulting microstructure of YBa{sub 2}Cu{sub 3}O{sub x} indicates that sintering kinetics are enhanced at reduced p(O{sub 2}). The density of specimens sintered at 910 C increased from 79 to 94% theoretical when p(O{sub 2}) was decreased from 0.1 to 0.0001 MPa. The increase in density with decrease in p(O{sub 2}) derives from enhanced sintering kinetics, due to increased defect concentration and decreased activation energy of the rate-controlling species undergoing diffusion. Sintering at 910 C resulted in a fine-grain microstructure, with an average grain size of approximately 4 {micro}m. Such a microstructure results in reduced microcracking, strengths as high as 191 MPa and high critical current density capacity. 20 figs.

Reverse total shoulder glenoid baseplate stability with superior glenoid bone loss.

PubMed

Martin, Elise J; Duquin, Thomas R; Ehrensberger, Mark T

2017-10-01

Superior wear of the glenoid bone is common in patients with rotator cuff arthropathy. This can become a treatment challenge for patients who require shoulder arthroplasty. In reverse shoulder arthroplasty (RSA), glenoid bone loss may affect the stability of baseplate fixation. The primary purpose of this biomechanical laboratory study was to assess the initial fixation stability of RSA glenosphere baseplates in the presence of variable amounts of superior glenoid bone loss. High-density solid rigid polyurethane foam (30 pounds/cubic foot) was machined to model the glenoid with variable superior defects that provided different levels of support (100%, 90%, 75%, and 50%) for the glenosphere baseplate. The samples were cyclically loaded (0-750 N at 1 Hz for 5000 cycles) at a 60° glenohumeral angle. The micromotion and migration of the baseplate were calculated from displacement data captured during the loading tests with an array of 3 linear variable differential transformers mounted around the baseplate. Micromotion was significantly greater in samples with 50% defects compared with those with smaller defects. Migration was significantly greater after testing for all defect sizes. Initial fixation of RSA glenosphere baseplates was significantly reduced in models with 50% bone loss on the superior edge compared with models with less bone loss in this high-density bone foam model. Copyright © 2017 Journal of Shoulder and Elbow Surgery Board of Trustees. Published by Elsevier Inc. All rights reserved.

On the passive and semiconducting behavior of severely deformed pure titanium in Ringer's physiological solution at 37°C: A trial of the point defect model.

PubMed

Ansari, Ghazaleh; Fattah-Alhosseini, Arash

2017-06-01

The effects of sever plastic deformation through multi-pass accumulative roll bonding on the passive and semiconducting behavior of pure titanium is evaluated in Ringer's physiological solution at 37°C in the present paper. Produced results by polarization plots and electrochemical impedance spectroscopy measurements revealed a significant advance in the passive response of the nano-grained sample compared to that of the annealed pure titanium. Also, Mott-Schottky test results of the nano-grained pure titanium represented a lower donor density and reduced flat-band potential in the formed passive film in comparison with the annealed sample. Moreover, based on the Mott-Schottky analysis in conjunction with the point defect model, it was suggested that with increase in formation potential, the calculated donor density of both annealed and nano-grained samples decreases exponentially and the thickness of the passive film linearly increases. These observations were consistent with the point defect model predictions, considering that the point defects within the passive film are metal interstitials, oxygen vacancies, or both. From the viewpoint of passive and semiconducting behavior, nano-grained pure titanium appeared to be more suitable for implant applications in simulate human body environment compared to annealed pure titanium. Copyright © 2017 Elsevier B.V. All rights reserved.

Laser Engineered Net Shape (LENS) Technology for the Repair of Ni-Base Superalloy Turbine Components

NASA Astrophysics Data System (ADS)

Liu, Dejian; Lippold, John C.; Li, Jia; Rohklin, Stan R.; Vollbrecht, Justin; Grylls, Richard

2014-09-01

The capability of the laser engineered net shape (LENS) process was evaluated for the repair of casting defects and improperly machined holes in gas turbine engine components. Various repair geometries, including indentations, grooves, and through-holes, were used to simulate the actual repair of casting defects and holes in two materials: Alloy 718 and Waspaloy. The influence of LENS parameters, including laser energy density, laser scanning speed, and deposition pattern, on the repair of these defects and holes was studied. Laser surface remelting of the substrate prior to repair was used to remove machining defects and prevent heat-affected zone (HAZ) liquation cracking. Ultrasonic nondestructive evaluation techniques were used as a possible approach for detecting lack-of-fusion in repairs. Overall, Alloy 718 exhibited excellent repair weldability, with essentially no defects except for some minor porosity in repairs representative of deep through-holes and simulated large area casting defects. In contrast, cracking was initially observed during simulated repair of Waspaloy. Both solidification cracking and HAZ liquation cracking were observed in the repairs, especially under conditions of high heat input (high laser power and/or low scanning speed). For Waspaloy, the degree of cracking was significantly reduced and, in most cases, completely eliminated by the combination of low laser energy density and relatively high laser scanning speeds. It was found that through-hole repairs of Waspaloy made using a fine powder size exhibited excellent repair weldability and were crack-free relative to repairs using coarser powder. Simulated deep (7.4 mm) blind-hole repairs, representative of an actual Waspaloy combustor case, were successfully produced by the combination use of fine powder and relatively high laser scanning speeds.

Quantification of Valleys of Randomly Textured Substrates as a Function of Opening Angle: Correlation to the Defect Density in Intrinsic nc-Si:H.

PubMed

Kim, Do Yun; Hänni, Simon; Schüttauf, Jan-Willem; van Swaaij, René A C M M; Zeman, Miro

2016-08-17

Optical and electrical properties of hydrogenated nanocrystalline silicon (nc-Si:H) solar cells are strongly influenced by the morphology of underlying substrates. By texturing the substrates, the photogenerated current of nc-Si:H solar cells can increase due to enhanced light scattering. These textured substrates are, however, often incompatible with defect-less nc-Si:H growth resulting in lower Voc and FF. In this study we investigate the correlation between the substrate morphology, the nc-Si:H solar-cell performance, and the defect density in the intrinsic layer of the solar cells (i-nc-Si:H). Statistical surface parameters representing the substrate morphology do not show a strong correlation with the solar-cell parameters. Thus, we first quantify the line density of potentially defective valleys of randomly textured ZnO substrates where the opening angle is smaller than 130° (ρ<130). This ρ<130 is subsequently compared with the solar-cell performance and the defect density of i-nc-Si:H (ρdefect), which is obtained by fitting external photovoltaic parameters from experimental results and simulations. We confirm that when ρ<130 increases the Voc and FF significantly drops. It is also observed that ρdefect increases following a power law dependence of ρ<130. This result is attributed to more frequently formed defective regions for substrates having higher ρ<130.

Decline in snail abundance due to soil acidification causes eggshell defects in forest passerines.

PubMed

Graveland, J; van der Wal, R

1996-02-01

On poor soils in the Netherlands an increasing number of great tits, Parus major, and of other forest passerines produce eggs with defective shells and have low reproductive success as a result of calcium deficiency. A similar increase in eggshell defects has been observed in Germany and Sweden. Snail shells are the main calcium source for tits in forests where defective eggshells do not occur, but are very little taken in forests where tits often have eggshell defects. We investigated whether a decrease in snail abundance on poor soils could be responsible for the decline in eggshell quality, and if so, what caused this decrease. Snail density in forests where tits have eggshell defects was much lower than in forests where tits do not have such defects. Snail density correlated with the calcium content and to a lesser extent with pH of the litter layer. Liming of a calciumpoor forest soil with few snails resulted in snail densities comparable to those on calcium-rich soils after 4 years. Snail density has declined on calcium-poor soils over the last two decades, but not on calcium-rich soils. Acid deposition has caused a decline of soil calcium on poor soils. We conclude, therefore, that anthropogenic acidification has caused a decline in snail populations, resulting in an increase in eggshell defects in birds in forests on poor soils.

Point defects at the ice (0001) surface

PubMed Central

Watkins, Matthew; VandeVondele, Joost; Slater, Ben

2010-01-01

Using density functional theory we investigate whether intrinsic defects in ice surface segregate. We predict that hydronium, hydroxide, and the Bjerrum L- and D-defects are all more stable at the surface. However, the energetic cost to create a D-defect at the surface and migrate it into the bulk crystal is smaller than its bulk formation energy. Absolute and relative segregation energies are sensitive to the surface structure of ice, especially the spatial distribution of protons associated with dangling hydrogen bonds. It is found that the basal plane surface of hexagonal ice increases the bulk concentration of Bjerrum defects, strongly favoring D-defects over L-defects. Dangling protons associated with undercoordinated water molecules are preferentially injected into the crystal bulk as Bjerrum D-defects, leading to a surface dipole that attracts hydronium ions. Aside from the disparity in segregation energies for the Bjerrum defects, we find the interactions between defect species to be very finely balanced; surface segregation energies for hydronium and hydroxide species and trapping energies of these ionic species with Bjerrum defects are equal within the accuracy of our calculations. The mobility of the ionic hydronium and hydroxide species is greatly reduced at the surface in comparison to the bulk due to surface sites with high trapping affinities. We suggest that, in pure ice samples, the surface of ice will have an acidic character due to the presence of hydronium ions. This may be important in understanding the reactivity of ice particulates in the upper atmosphere and at the boundary layer. PMID:20615938

Size and location of defects at the coupling interface affect lithotripter performance.

PubMed

Li, Guangyan; Williams, James C; Pishchalnikov, Yuri A; Liu, Ziyue; McAteer, James A

2012-12-01

Study Type--Therapy (case series) Level of Evidence 4. What's known on the subject? and What does the study add? In shock wave lithotripsy air pockets tend to get caught between the therapy head of the lithotripter and the skin of the patient. Defects at the coupling interface hinder the transmission of shock wave energy into the body, reducing the effectiveness of treatment. This in vitro study shows that ineffective coupling not only blocks the transmission of acoustic pulses but also alters the properties of shock waves involved in the mechanisms of stone breakage, with the effect dependent on the size and location of defects at the coupling interface. • To determine how the size and location of coupling defects caught between the therapy head of a lithotripter and the skin of a surrogate patient (i.e. the acoustic window of a test chamber) affect the features of shock waves responsible for stone breakage. • Model defects were placed in the coupling gel between the therapy head of a Dornier Compact-S electromagnetic lithotripter (Dornier MedTech, Kennesaw, GA, USA) and the Mylar (biaxially oriented polyethylene terephthalate) (DuPont Teijin Films, Chester, VA, USA) window of a water-filled coupling test system. • A fibre-optic probe hydrophone was used to measure acoustic pressures and map the lateral dimensions of the focal zone of the lithotripter. • The effect of coupling conditions on stone breakage was assessed using gypsum model stones. • Stone breakage decreased in proportion to the area of the coupling defect; a centrally located defect blocking only 18% of the transmission area reduced stone breakage by an average of almost 30%. • The effect on stone breakage was greater for defects located on-axis and decreased as the defect was moved laterally; an 18% defect located near the periphery of the coupling window (2.0 cm off-axis) reduced stone breakage by only ~15% compared to when coupling was completely unobstructed. • Defects centred within the coupling window acted to narrow the focal width of the lithotripter; an 8.2% defect reduced the focal width ~30% compared to no obstruction (4.4 mm vs 6.5 mm). • Coupling defects located slightly off centre disrupted the symmetry of the acoustic field; an 18% defect positioned 1.0 cm off-axis shifted the focus of maximum positive pressure ~1.0 mm laterally. • Defects on and off-axis imposed a significant reduction in the energy density of shock waves across the focal zone. • In addition to blocking the transmission of shock-wave energy, coupling defects also disrupt the properties of shock waves that play a role in stone breakage, including the focal width of the lithotripter and the symmetry of the acoustic field • The effect is dependent on the size and location of defects, with defects near the centre of the coupling window having the greatest effect. • These data emphasize the importance of eliminating air pockets from the coupling interface, particularly defects located near the centre of the coupling window. © 2012 BJU INTERNATIONAL.

Atrx deficiency induces telomere dysfunction, endocrine defects, and reduced life span

PubMed Central

Watson, L. Ashley; Solomon, Lauren A.; Li, Jennifer Ruizhe; Jiang, Yan; Edwards, Matthew; Shin-ya, Kazuo; Beier, Frank; Bérubé, Nathalie G.

2013-01-01

Human ATRX mutations are associated with cognitive deficits, developmental abnormalities, and cancer. We show that the Atrx-null embryonic mouse brain accumulates replicative damage at telomeres and pericentromeric heterochromatin, which is exacerbated by loss of p53 and linked to ATM activation. ATRX-deficient neuroprogenitors exhibited higher incidence of telomere fusions and increased sensitivity to replication stress–inducing drugs. Treatment of Atrx-null neuroprogenitors with the G-quadruplex (G4) ligand telomestatin increased DNA damage, indicating that ATRX likely aids in the replication of telomeric G4-DNA structures. Unexpectedly, mutant mice displayed reduced growth, shortened life span, lordokyphosis, cataracts, heart enlargement, and hypoglycemia, as well as reduction of mineral bone density, trabecular bone content, and subcutaneous fat. We show that a subset of these defects can be attributed to loss of ATRX in the embryonic anterior pituitary that resulted in low circulating levels of thyroxine and IGF-1. Our findings suggest that loss of ATRX increases DNA damage locally in the forebrain and anterior pituitary and causes tissue attrition and other systemic defects similar to those seen in aging. PMID:23563309

Optimization of the defects and the nonradiative lifetime of GaAs/AlGaAs double heterostructures

NASA Astrophysics Data System (ADS)

Cevher, Z.; Folkes, P. A.; Hier, H. S.; VanMil, B. L.; Connelly, B. C.; Beck, W. A.; Ren, Y. H.

2018-04-01

We used Raman scattering and time-resolved photoluminescence spectroscopy to investigate the molecular-beam-epitaxy (MBE) growth parameters that optimize the structural defects and therefore the internal radiative quantum efficiency of MBE-grown GaAs/AlGaAs double heterostructures (DH). The DH structures were grown at two different temperatures and three different As/Ga flux ratios to determine the conditions for an optimized structure with the longest nonradiative minority carrier lifetime. Raman scattering measurements show an improvement in the lattice disorder in the AlGaAs and GaAs layers as the As/Ga flux ratio is reduced from 40 to 15 and as the growth temperature is increased from 550 to 595 °C. The optimized structure is obtained with the As/Ga flux ratio equal to 15 and the substrate temperature 595 °C. This is consistent with the fact that the optimized structure has the longest minority carrier lifetime. Moreover, our Raman studies reveal that incorporation of a distributed Bragg reflector layer between the substrate and DH structures significantly reduces the defect density in the subsequent epitaxial layers.

Trapping behavior of Shockley-Read-Hall recombination centers in silicon solar cells

NASA Astrophysics Data System (ADS)

Gogolin, R.; Harder, N. P.

2013-08-01

We investigate the correlation between increased apparent carrier lifetime in photoconductance-based lifetime measurements and actually reduced recombination lifetime as measured by photoluminescence measurements. These findings are further reconfirmed by I-V curve measurements of solar cells. In particular, we show experimental results for lifetime samples and solar cells with and without hydrogen passivation. In the samples and solar cells without hydrogen passivation, we find both a stronger trapping behavior and a lower recombination lifetime. Our model provides a consistent description of the observation of both, the increased apparent lifetime from carrier trapping and the decreasing recombination lifetime. In our model, both are caused by a single physical mechanism; i.e., by Recombination-Active-Trap (RAT) states. Upon fitting the experimental lifetime data, we find that the RAT-defect parameters for the hydrogen-passivated and non-hydrogen-passivated lifetime samples and solar cells are identical except for the defect concentration: hydrogen-passivation reduced the defect density by 50% in both, the lifetime samples and solar cells. We conclude that trapping should be considered as an indication for hidden, yet potentially strongly increased, low injection recombination activity.

Effect of anisotropy on defect mode peculiarities in chiral liquid crystals

NASA Astrophysics Data System (ADS)

Gevorgyan, A. H.; Oganesyan, K. B.

2018-01-01

The effect of anisotropy on defect mode peculiarities in cholesteric liquid crystals is investigated. The light transmission through the cholesteric liquid crystal layer with an anisotropic layer defect inside is solved by Ambartsumian’s layer addition modified method. Two cases are considered. In the first case, it is assumed that the defect layer is non-absorbing, and the effect of refraction anisotropy on the reflection, relative photonic density of states and the total field intensity produced in the defect layer are studied. In the second case, the defect layer is assumed to be isotropic for refraction and anisotropic for absorption, and the influence of defect layer absorption anisotropy on reflection, absorption, relative photonic density of states and the total field intensity produced in the defect layer are investigated.

IR-LTS a powerful non-invasive tool to observe crystal defects in as-grown silicon, after device processing, and in heteroepitaxial layers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kissinger, G.; Richter, H.; Vanhellemont, J.

1996-12-01

One of the main advantages of infrared light scattering tomography (IR-LST) is the wide range of defect densities that can be studied using this technique. As-grown defects of low density and very small size as well as oxygen precipitation related defects that appear in densities up to some 1010 cm{sup -3} can be observed. As-grown wafers with a {open_quotes}stacking fault ring{close_quotes} were investigated in order to correlate the defects observed by IR-LST with the results of Secco etching and alcaline cleaning solution (SC1) treatment revealing flow pattern defects (FPDs) and crystal originated particles (COPs), respectively. These wafers were studied aftermore » a wet oxidation at 1100{degrees}C for 100 min. In processed CZ silicon wafers it was possible to identify stacking faults and prismatic punching systems directly from the IR-LST image. Brewster angle illumination is a special mode to reveal defects in epitaxial layers in a non-destructive way. Misfit dislocations in the interface between a Ge{sub 0.92}Si{sub 0.08} layer and a silicon substrate were studied using this mode that allows to observe very low dislocation densities.« less

Damage Resistance of Titanium Aluminide Evaluated

NASA Technical Reports Server (NTRS)

Lerch, Bradley A.; Draper, Susan L.; Baaklini, George Y.; Pereira, J. Michael; Austin, Curt

2000-01-01

As part of the aviation safety goal to reduce the aircraft accident rate, NASA has undertaken studies to develop durable engine component materials. One of these materials, g-TiAl, has superior high-temperature material properties. Its low density provides improved specific strength and creep resistance in comparison to currently used titanium alloys. However, this intermetallic is inherently brittle, and long life durability is a potential problem. Of particular concern is the material s sensitivity to defects, which may form during the manufacturing process or in service. To determine the sensitivity of TiAl to defects, a team consisting of GE Aircraft Engines, Precision Cast Parts, and NASA was formed. The work at the NASA Glenn Research Center at Lewis Field has concentrated on the fatigue response to specimens containing defects. The overall objective of this work is to determine the influence of defects on the high cycle fatigue life of TiAl-simulated low-pressure turbine blades. Two types of defects have been introduced into the specimens: cracking from impact damage and casting porosity. For both types of defects, the cast-to-size fatigue specimens were fatigue tested at 650 C and 100 Hz until failure.

Efficiency enhancement of blue light emitting diodes by eliminating V-defects from InGaN/GaN multiple quantum well structures through GaN capping layer control

NASA Astrophysics Data System (ADS)

Tsai, Sheng-Chieh; Li, Ming-Jui; Fang, Hsin-Chiao; Tu, Chia-Hao; Liu, Chuan-Pu

2018-05-01

A facile method for fabricating blue light-emitting diodes (B-LEDs) with small embedded quantum dots (QDs) and enhanced light emission is demonstrated by tuning the temperature of the growing GaN capping layer to eliminate V-defects. As the growth temperature increases from 770 °C to 840 °C, not only does the density of the V-defects reduce from 4.12 ∗ 108 #/cm2 nm to zero on a smooth surface, but the QDs also get smaller. Therefore, the growth mechanism of smaller QDs assisted by elimination of V-defects is discussed. Photoluminescence and electroluminescence results show that smaller embedded QDs can improve recombination efficiency, and thus achieve higher peak intensity with smaller peak broadening. Accordingly, the external quantum efficiency of the B-LEDs with smaller QDs is enhanced, leading to a 6.8% increase in light output power in lamp-form package LEDs.

Non-random walk diffusion enhances the sink strength of semicoherent interfaces

DOE PAGES

Vattré, A.; Jourdan, T.; Ding, H.; ...

2016-01-29

Clean, safe and economical nuclear energy requires new materials capable of withstanding severe radiation damage. One strategy of imparting radiation resistance to solids is to incorporate into them a high density of solid-phase interfaces capable of absorbing and annihilating radiation-induced defects. Here we show that elastic interactions between point defects and semicoherent interfaces lead to a marked enhancement in interface sink strength. Our conclusions stem from simulations that integrate first principles, object kinetic Monte Carlo and anisotropic elasticity calculations. Surprisingly, the enhancement in sink strength is not due primarily to increased thermodynamic driving forces, but rather to reduced defect migrationmore » barriers, which induce a preferential drift of defects towards interfaces. The sink strength enhancement is highly sensitive to the detailed character of interfacial stresses, suggesting that ‘super-sink’ interfaces may be designed by optimizing interface stress fields. Lastly, such interfaces may be used to create materials with unprecedented resistance to radiation-induced damage.« less

Point defects in ZnO: an approach from first principles

PubMed Central

Oba, Fumiyasu; Choi, Minseok; Togo, Atsushi; Tanaka, Isao

2011-01-01

Recent first-principles studies of point defects in ZnO are reviewed with a focus on native defects. Key properties of defects, such as formation energies, donor and acceptor levels, optical transition energies, migration energies and atomic and electronic structure, have been evaluated using various approaches including the local density approximation (LDA) and generalized gradient approximation (GGA) to DFT, LDA+U/GGA+U, hybrid Hartree–Fock density functionals, sX and GW approximation. Results significantly depend on the approximation to exchange correlation, the simulation models for defects and the post-processes to correct shortcomings of the approximation and models. The choice of a proper approach is, therefore, crucial for reliable theoretical predictions. First-principles studies have provided an insight into the energetics and atomic and electronic structures of native point defects and impurities and defect-induced properties of ZnO. Native defects that are relevant to the n-type conductivity and the non-stoichiometry toward the O-deficient side in reduced ZnO have been debated. It is suggested that the O vacancy is responsible for the non-stoichiometry because of its low formation energy under O-poor chemical potential conditions. However, the O vacancy is a very deep donor and cannot be a major source of carrier electrons. The Zn interstitial and anti-site are shallow donors, but these defects are unlikely to form at a high concentration in n-type ZnO under thermal equilibrium. Therefore, the n-type conductivity is attributed to other sources such as residual impurities including H impurities with several atomic configurations, a metastable shallow donor state of the O vacancy, and defect complexes involving the Zn interstitial. Among the native acceptor-type defects, the Zn vacancy is dominant. It is a deep acceptor and cannot produce a high concentration of holes. The O interstitial and anti-site are high in formation energy and/or are electrically inactive and, hence, are unlikely to play essential roles in electrical properties. Overall defect energetics suggests a preference for the native donor-type defects over acceptor-type defects in ZnO. The O vacancy, Zn interstitial and Zn anti-site have very low formation energies when the Fermi level is low. Therefore, these defects are expected to be sources of a strong hole compensation in p-type ZnO. For the n-type doping, the compensation of carrier electrons by the native acceptor-type defects can be mostly suppressed when O-poor chemical potential conditions, i.e. low O partial pressure conditions, are chosen during crystal growth and/or doping. PMID:27877390

Preparation and Characterization of Cyclotrimethylenetrinitramine (RDX) with Reduced Sensitivity

PubMed Central

Wang, Yuqiao; Li, Xin; Chen, Shusen; Ma, Xiao; Yu, Ziyang; Jin, Shaohua; Li, Lijie; Chen, Yu

2017-01-01

The internal defects and shape of cyclotrimethylenetrinitramine (RDX) crystal are critical parameters for the preparation of reduced sensitivity RDX (RS-RDX). In the current study, RDX was re-crystallized and spheroidized to form the high-quality RDX that was further characterized by purity, apparent density, size distribution, specific surface area, impact sensitivity, and shock sensitivity. The effects of re-crystallization solvent on the growth morphology of RDX crystal were investigated by both theoretical simulation and experiment test, and consistent results were obtained. The high-quality RDX exhibited a high purity (≥99.90%), high apparent density (≥1.811 g/cm3), spherical shape, and relatively low impact sensitivity (6%). Its specific surface area was reduced more than 30%. Compared with conventional RDXs, the high-quality RDX reduced the shock sensitivities of PBXN-109 and PBXW-115 by more than 30%, indicating that it was a RS-RDX. The reduced sensitivity and good processability of the high-quality RDX would be significant in improving the performances of RDX-based PBXs. PMID:28825661

From 20.9 to 22.3% Cu(In,Ga)(S,Se)2 solar cell: Reduced recombination rate at the heterojunction and the depletion region due to K-treatment

NASA Astrophysics Data System (ADS)

Tai, Kong Fai; Kamada, Rui; Yagioka, Takeshi; Kato, Takuya; Sugimoto, Hiroki

2017-08-01

Certified efficiency of 22.3% has been achieved for Cu(In,Ga)(Se,S)2 solar cell. Compared to our previous record cell with 20.9% efficiency, the major breakthrough is due to the increased V oc, benefited from potassium treatment. A lower reverse saturation current and a longer carrier collection length deduced from electron-beam induced current indicate that the degree of carrier recombination at the heterojunction and depletion region for the 22.3% cell is lower. Further characterizations (capacitance-voltage profiling, temperature-dependent V oc, Suns-V oc) and analysis indicate that the recombination coefficients at all regions were reduced, especially for the interface and depletion regions. Device simulation was performed assuming varying defect densities to model the current-voltage curve for the 22.3% cell. The best model was also used to estimate the achievable V oc if defect densities were further reduced. Furthermore, by using higher bandgap Cd-free buffer layers, a higher J sc was achieved which gives an in-house solar cell efficiency of 22.8%. Recombination analysis on the 22.8% cell indicates that the interface recombination is further reduced, but the recombination coefficients at the depletion region was higher, pointing out that further improvement on the depletion region recombination could help to achieve a higher V oc and therefore an efficiency beyond 23%.

Quantitative analysis of visible surface defect risk in tablets during film coating using terahertz pulsed imaging.

PubMed

Niwa, Masahiro; Hiraishi, Yasuhiro

2014-01-30

Tablets are the most common form of solid oral dosage produced by pharmaceutical industries. There are several challenges to successful and consistent tablet manufacturing. One well-known quality issue is visible surface defects, which generally occur due to insufficient physical strength, causing breakage or abrasion during processing, packaging, or shipping. Techniques that allow quantitative evaluation of surface strength and the risk of surface defect would greatly aid in quality control. Here terahertz pulsed imaging (TPI) was employed to evaluate the surface properties of core tablets with visible surface defects of varying severity after film coating. Other analytical methods, such as tensile strength measurements, friability testing, and scanning electron microscopy (SEM), were used to validate TPI results. Tensile strength and friability provided no information on visible surface defect risk, whereas the TPI-derived unique parameter terahertz electric field peak strength (TEFPS) provided spatial distribution of surface density/roughness information on core tablets, which helped in estimating tablet abrasion risk prior to film coating and predicting the location of the defects. TPI also revealed the relationship between surface strength and blending condition and is a nondestructive, quantitative approach to aid formulation development and quality control that can reduce visible surface defect risk in tablets. Copyright © 2013 Elsevier B.V. All rights reserved.

Amide-Catalyzed Phase-Selective Crystallization Reduces Defect Density in Wide-Bandgap Perovskites.

PubMed

Kim, Junghwan; Saidaminov, Makhsud I; Tan, Hairen; Zhao, Yicheng; Kim, Younghoon; Choi, Jongmin; Jo, Jea Woong; Fan, James; Quintero-Bermudez, Rafael; Yang, Zhenyu; Quan, Li Na; Wei, Mingyang; Voznyy, Oleksandr; Sargent, Edward H

2018-03-01

Wide-bandgap (WBG) formamidinium-cesium (FA-Cs) lead iodide-bromide mixed perovskites are promising materials for front cells well-matched with crystalline silicon to form tandem solar cells. They offer avenues to augment the performance of widely deployed commercial solar cells. However, phase instability, high open-circuit voltage (V oc ) deficit, and large hysteresis limit this otherwise promising technology. Here, by controlling the crystallization of FA-Cs WBG perovskite with the aid of a formamide cosolvent, light-induced phase segregation and hysteresis in perovskite solar cells are suppressed. The highly polar solvent additive formamide induces direct formation of the black perovskite phase, bypassing the yellow phases, thereby reducing the density of defects in films. As a result, the optimized WBG perovskite solar cells (PSCs) (E g ≈ 1.75 eV) exhibit a high V oc of 1.23 V, reduced hysteresis, and a power conversion efficiency (PCE) of 17.8%. A PCE of 15.2% on 1.1 cm 2 solar cells, the highest among the reported efficiencies for large-area PSCs having this bandgap is also demonstrated. These perovskites show excellent phase stability and thermal stability, as well as long-term air stability. They maintain ≈95% of their initial PCE after 1300 h of storage in dry air without encapsulation. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

The CiCs(SiI)n Defect in Silicon from a Density Functional Theory Perspective.

PubMed

Christopoulos, Stavros-Richard G; Sgourou, Efstratia N; Vovk, Ruslan V; Chroneos, Alexander; Londos, Charalampos A

2018-04-16

Carbon constitutes a significant defect in silicon (Si) as it can interact with intrinsic point defects and affect the operation of devices. In heavily irradiated Si containing carbon the initially produced carbon interstitial-carbon substitutional (C i C s ) defect can associate with self-interstitials (Si I 's) to form, in the course of irradiation, the C i C s (Si I ) defect and further form larger complexes namely, C i C s (Si I ) n defects, by the sequential trapping of self-interstitials defects. In the present study, we use density functional theory to clarify the structure and energetics of the C i C s (Si I ) n defects. We report that the lowest energy C i C s (Si I ) and C i C s (Si I )₂ defects are strongly bound with -2.77 and -5.30 eV, respectively.

Native defects in Tl 6SI 4: Density functional calculations

DOE PAGES

Shi, Hongliang; Du, Mao -Hua

2015-05-05

In this study, Tl 6SI 4 is a promising room-temperature semiconductor radiation detection material. Here, we report density functional calculations of native defects and dielectric properties of Tl 6SI 4. Formation energies and defect levels of native point defects and defect complexes are calculated. Donor-acceptor defect complexes are shown to be abundant in Tl 6SI 4. High resistivity can be obtained by Fermi level pinning by native donor and acceptor defects. Deep donors that are detrimental to electron transport are identified and methods to mitigate such problem are discussed. Furthermore, we show that mixed ionic-covalent character of Tl 6SI 4more » gives rise to enhanced Born effective charges and large static dielectric constant, which provides effective screening of charged defects and impurities.« less

Effect of Ge atoms on crystal structure and optoelectronic properties of hydrogenated Si-Ge films

NASA Astrophysics Data System (ADS)

Li, Tianwei; Zhang, Jianjun; Ma, Ying; Yu, Yunwu; Zhao, Ying

2017-07-01

Optoelectronic and structural properties of hydrogenated microcrystalline silicon-germanium (μc-Si1-xGex:H) alloys prepared by radio-frequency plasma-enhanced chemical vapor deposition (RF-PECVD) were investigated. When the Ge atoms were predominantly incorporated in amorphous matrix, the dark and photo-conductivity decreased due to the reduced crystalline volume fraction of the Si atoms (XSi-Si) and the increased Ge dangling bond density. The photosensitivity decreased monotonously with Ge incorporation under higher hydrogen dilution condition, which was attributed to the increase in both crystallization of Ge and the defect density.

Using genotyping-by-sequencing to develop broccoli markers for construction of a high-density linkage map and to identify quantitative trait loci associated with heat tolerance

USDA-ARS?s Scientific Manuscript database

Heat stress reduces the yield and quality of broccoli heads imposing seasonal and geographic limits to broccoli production. For the most part, the risk of producing broccoli with head defects (uneven beads, bracts in heads, etc.) induced by high temperatures has restricted commercial production in t...

DFT calculations for Au adsorption onto a reduced TiO2 (110) surface with the coexistence of Cl

NASA Astrophysics Data System (ADS)

Tada, Kohei; Sakata, Kohei; Yamada, Satoru; Okazaki, Kazuyuki; Kitagawa, Yasutaka; Kawakami, Takashi; Yamanaka, Shusuke; Okumura, Mitsutaka

2014-02-01

Residual chlorines, which originate from HAuCl4, enhance the aggregation of gold (Au) nanoparticles and clusters, preventing the generation of highly active supported Au catalysts. However, the detailed mechanism of residual-chlorine-promoted aggregation of Au is unknown. Herein to investigate this mechanism, density functional theory (DFT) calculations of Au and Cl adsorption onto a reduced rutile TiO2 (110) surface were performed using a generalised gradient approximation Perdew, Burke, and Ernzerhof formula (GGA-PBE) functional and plane-wave basis. Although both Au and Cl atoms prefer to mono-absorb onto oxygen defect sites, Cl atoms have a stronger absorption onto a reduced TiO2 (110) surface, abbreviated as rTiO2 (110) in the following, than Au atoms. Additionally, co-adsorption of a Cl atom and a Au atom or Au nanorod onto a rTiO2 surface was investigated; Cl adsorption onto an oxygen defect site weakens the interaction between a Au atom or Au nanorod and rTiO2 (110) surface. The calculation results suggest that the depletion of interaction between Au and rTiO2 surface is due to strong interaction between Cl atoms at oxygen defect sites and neighbouring bridging oxygen (OB) atoms.

Single-Crystalline Ultrathin Co 3O 4 Nanosheets with Massive Vacancy Defects for Enhanced Electrocatalysis

DOE PAGES

Cai, Zhao; Bi, Yongmin; Hu, Enyuan; ...

2017-09-18

The role of vacancy defects is demonstrated to be positive in various energy-related processes. However, introducing vacancy defects into single-crystalline nanostructures with given facets and studying their defect effect on electrocatalytic properties remains a great challenge. Here this paper deliberately introduces oxygen defects into single-crystalline ultrathin Co 3O 4 nanosheets with O-terminated {111} facets by mild solvothermal reduction using ethylene glycol under alkaline condition. As-prepared defect-rich Co 3O 4 nanosheets show a low overpotential of 220 mV with a small Tafel slope of 49.1 mV dec -1 for the oxygen evolution reaction (OER), which is among the best Co-based OERmore » catalysts to date and even more active than the state-of-the-art IrO 2 catalyst. Such vacancy defects are formed by balancing with reducing environments under solvothermal conditions, but are surprisingly stable even after 1000 cycles of scanning under OER working conditions. Density functional theory plus U calculation attributes the enhanced performance to the oxygen vacancies and consequently exposed second-layered Co metal sites, which leads to the lowered OER activation energy of 2.26 eV and improved electrical conductivity. Finally, this mild solvothermal reduction concept opens a new door for the understanding and future designing of advanced defect-based electrocatalysts.« less

Single-Crystalline Ultrathin Co 3O 4 Nanosheets with Massive Vacancy Defects for Enhanced Electrocatalysis

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cai, Zhao; Bi, Yongmin; Hu, Enyuan

The role of vacancy defects is demonstrated to be positive in various energy-related processes. However, introducing vacancy defects into single-crystalline nanostructures with given facets and studying their defect effect on electrocatalytic properties remains a great challenge. Here this paper deliberately introduces oxygen defects into single-crystalline ultrathin Co 3O 4 nanosheets with O-terminated {111} facets by mild solvothermal reduction using ethylene glycol under alkaline condition. As-prepared defect-rich Co 3O 4 nanosheets show a low overpotential of 220 mV with a small Tafel slope of 49.1 mV dec -1 for the oxygen evolution reaction (OER), which is among the best Co-based OERmore » catalysts to date and even more active than the state-of-the-art IrO 2 catalyst. Such vacancy defects are formed by balancing with reducing environments under solvothermal conditions, but are surprisingly stable even after 1000 cycles of scanning under OER working conditions. Density functional theory plus U calculation attributes the enhanced performance to the oxygen vacancies and consequently exposed second-layered Co metal sites, which leads to the lowered OER activation energy of 2.26 eV and improved electrical conductivity. Finally, this mild solvothermal reduction concept opens a new door for the understanding and future designing of advanced defect-based electrocatalysts.« less

Change in equilibrium position of misfit dislocations at the GaN/sapphire interface by Si-ion implantation into sapphire—I. Microstructural characterization

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lee, Sung Bo, E-mail: bolee@snu.ac.kr; Han, Heung Nam, E-mail: hnhan@snu.ac.kr; Lee, Dong Nyung

Much research has been done to reduce dislocation densities for the growth of GaN on sapphire, but has paid little attention to the elastic behavior at the GaN/sapphire interface. In this study, we have examined effects of the addition of Si to a sapphire substrate on its elastic property and on the growth of GaN deposit. Si atoms are added to a c-plane sapphire substrate by ion implantation. The ion implantation results in scratches on the surface, and concomitantly, inhomogeneous distribution of Si. The scratch regions contain a higher concentration of Si than other regions of the sapphire substrate surface,more » high-temperature GaN being poorly grown there. However, high-temperature GaN is normally grown in the other regions. The GaN overlayer in the normally-grown regions is observed to have a lower TD density than the deposit on the bare sapphire substrate (with no Si accommodated). As compared with the film on an untreated, bare sapphire, the cathodoluminescence defect density decreases by 60 % for the GaN layer normally deposited on the Si-ion implanted sapphire. As confirmed by a strain mapping technique by transmission electron microscopy (geometric phase analysis), the addition of Si in the normally deposited regions forms a surface layer in the sapphire elastically more compliant than the GaN overlayer. The results suggest that the layer can largely absorb the misfit strain at the interface, which produces the overlayer with a lower defect density. Our results highlight a direct correlation between threading-dislocation density in GaN deposits and the elastic behavior at the GaN/sapphire interface, opening up a new pathway to reduce threading-dislocation density in GaN deposits.« less

Structural, optical, and electrical characteristics of graphene nanosheets synthesized from microwave-assisted exfoliated graphite

NASA Astrophysics Data System (ADS)

Chamoli, Pankaj; Das, Malay K.; Kar, Kamal K.

2017-11-01

In the present study, low defect density graphene nanosheets (GNs) have been synthesized via chemical reduction of exfoliated graphite (EG) in the presence of a green reducing agent, oxalic acid. EG has been synthesized via chemical intercalation of natural flake graphite followed by exfoliation through microwave irradiation at 800 W for 50 s. 50 mg/mL concentration of oxalic acid helps to extract low defect density GNs from EG. As-synthesized GNs have been characterized by X-ray diffraction, Raman spectroscopy, Fourier transform infrared spectroscopy, UV-Visible spectroscopy, field emission scanning electron microscopy, and X-ray photon spectroscopy. Raman analysis confirms the removal of oxygen functional groups from EG and achieved an ID/IG ratio of ˜0.10 with low defect density (˜1.12 × 1010 cm-2). Elemental analysis supports the Raman signature of the removal of oxygen functionalities from EG, and a high C/O ratio of ˜15.97 is obtained. Further, transparent conducting films (TCFs) have been fabricated by spray coating. The optical and electrical properties of fabricated TCFs have been measured after thermal graphitization. Thermal graphitization helps to improve the optical and electrical properties of TCFs by tuning the optical bandgap in a controlled way. TCF shows best performance when the film is annealed at 900 °C for 1 h in vacuum. It shows a sheet resistance of ˜1.10 kΩ/◻ and a transmittance of ˜71.56% at 550 nm.

Effects of the unintentional background concentration, indium composition and defect density on the performance of InGaN p-i-n homojunction solar cells

NASA Astrophysics Data System (ADS)

Wu, Shudong; Cheng, Liwen; Wang, Qiang

2018-07-01

We theoretically investigate the effects of the unintentional background concentration, indium composition and defect density of intrinsic layer (i-layer) on the photovoltaic performance of InGaN p-i-n homojunction solar cells by solving the Poisson and steady-state continuity equations. The built-in electric field and carrier generation rate depend on the position within the i-layer. The collection efficiency, short circuit current density, open circuit voltage, fill factor, and conversion efficiency are found to depend strongly on the background concentration, thickness, indium composition, and defect density of the i-layer. With increasing the background concentration, the maximum thickness of field-bearing i-layer decreases, and the width of depletion region may become even too small to cover the whole i-layer, resulting in a serious decrease of the carrier collection. Some oscillations as a function of indium composition are found in the short circuit current density and conversion efficiency at high indium composition and low defect density due to the interference between the absorbance and the generation rate of carriers. The defect density degrades seriously the overall photovoltaic performance, and its effect on the photovoltaic performance is roughly seven orders of magnitude higher than the previously reported values [Feng et al., J. Appl. Phys. 108 (2010) 093118]. As a result, the high crystalline quality InGaN with high indium composition is a key factor in the device performance of III-nitride based solar cells.

Computer simulation of electrical characteristics of singlewalled carbon nanotube (9,0) with Stone-Wales defect

NASA Astrophysics Data System (ADS)

Sergeyev, D.; Zhanturina, N.

2018-05-01

In the framework of the density functional theory, using the method of nonequilibrium Green's functions and in the local density approximation, the electrical characteristics of different configurations of a single-walled carbon nanotube with Stone-Wales defects are investigated. The calculation is implemented in the Atomistix ToolKit with Virtual NanoLab program. The current-voltage, dI/dV-characteristics and the density of states of the nanostructures under consideration were calculated. It is shown that the nature of the current flowing through defective carbon nanotubes depends on the extent of the Stone-Wales defects. It was found that a carbon nanotube with two consecutively connected Stone-Wales defects at a bias voltage of ± 2.6 V has a negative differential conductivity of -170 μS. The obtained results can be useful for calculations of new promising electronic devices of nanoelectronics based on a carbon nanotube.

Reading data stored in the state of metastable defects in silicon using band-band photoluminescence: Proof of concept and physical limits to the data storage density

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rougieux, F. E.; Macdonald, D.

2014-03-24

The state of bistable defects in crystalline silicon such as iron-boron pairs or the boron-oxygen defect can be changed at room temperature. In this letter, we experimentally demonstrate that the chemical state of a group of defects can be changed to represent a bit of information. The state can then be read without direct contact via the intensity of the emitted band-band photoluminescence signal of the group of defects, via their impact on the carrier lifetime. The theoretical limit of the information density is then computed. The information density is shown to be low for two-dimensional storage but significant formore » three-dimensional data storage. Finally, we compute the maximum storage capacity as a function of the lower limit of the photoluminescence detector sensitivity.« less

Characterization of oxygen defects in diamond by means of density functional theory calculations

NASA Astrophysics Data System (ADS)

Thiering, Gergő; Gali, Adam

2016-09-01

Point defects in diamond are of high interest as candidates for realizing solid state quantum bits, bioimaging agents, or ultrasensitive electric or magnetic field sensors. Various artificial diamond synthesis methods should introduce oxygen contamination in diamond, however, the incorporation of oxygen into diamond crystal and the nature of oxygen-related point defects are largely unknown. Oxygen may be potentially interesting as a source of quantum bits or it may interact with other point defects which are well established solid state qubits. Here we employ plane-wave supercell calculations within density functional theory, in order to characterize the electronic and magneto-optical properties of various oxygen-related defects. Besides the trivial single interstitial and substitutional oxygen defects we also consider their complexes with vacancies and hydrogen atoms. We find that oxygen defects are mostly electrically active and introduce highly correlated orbitals that pose a challenge for density functional theory modeling. Nevertheless, we are able to identify the fingerprints of substitutional oxygen defect, the oxygen-vacancy and oxygen-vacancy-hydrogen complexes in the electron paramagnetic resonance spectrum. We demonstrate that first principles calculations can predict the motional averaging of the electron paramagnetic resonance spectrum of defects that are subject to Jahn-Teller distortion. We show that the high-spin neutral oxygen-vacancy defect exhibits very fast nonradiative decay from its optical excited state that might hinder applying it as a qubit.

Peripapillary and Macular Vessel Density in Glaucoma Patients with Single-Hemifield Visual Field Defect

PubMed Central

Yarmohammadi, Adeleh; Zangwill, Linda M.; Diniz-Filho, Alberto; Saunders, Luke J.; Suh, Min Hee; Wu, Zhichao; Manalastas, Patricia Isabel C.; Akagi, Tadamichi; Medeiros, Felipe A.; Weinreb, Robert N.

2017-01-01

Purpose To compare hemifield differences in the vessel density of the optic nerve head and macula in open-angle glaucoma (OAG) eyes with visual field (VF) defect confined to one hemifield using optical coherence tomography angiography (OCT-A). Design Cross-sectional study. Participants Fifty-eight eyes of 58 glaucoma patients with VF loss confined to a single hemifield, and 28 healthy eyes. Methods Retinal vasculature information was summarized as circumpapillary vessel density (cpVD) and perifoveal vessel density (pfVD). Circumpapillary retinal nerve fiber layer (cpRNFL) and macular ganglion cell complex (mGCC) thickness were also calculated using spectral domain OCT. Paired and unpaired t-tests were utilized to evaluate differences between the perimetrically affected and intact hemiretinae and healthy hemiretinae. Linear regression analyses were performed to evaluate the associations between VF measures with vascular and structural measurements. Main Outcome Measures Total and hemispheric cpVD, pfVD, cpRNFL, mGCC and mean sensitivity (MS). Results Mean cpVD and pfVD in the intact hemiretinae of OAG eyes (59.0% and 51.1%) were higher than the affected hemiretinae (54.7% and 48.3%; p<0.001) but lower than healthy eyes (62.4% and 53.8%; p<0.001). Similar results were noted with cpRNFL and mGCC thickness measurements (p<0.05 for both). The strongest associations between MS in the affected hemifields were found for cpVD (r = 0.707), followed by pfVD (r = 0.615), cpRNFL (r = 0.496) and mGCC (r = 0.482) in the corresponding hemiretinae (p<0.001 for all). Moreover the correlations in the intact hemifields between MS with cpVD and pfVD were found to be higher (r = 0.450 and 0.403) than the correlations between MS and cpRNFL and mGCC thickness measurements (r = 0.340 and 0.290; all p-values <0.05 for all). Conclusions Reduced peripapillary and macular vessel density was detectable in the perimetrically intact hemiretinae of glaucoma eyes with a single-hemifield defect. Moreover vessel density attenuation in both affected and intact hemiretinae was associated with the extent of VF damage in the corresponding hemifields. OCT-A potentially shows promise for identifying glaucomatous damage before focal VF defects are detectable. PMID:28196732

Large dielectric constant, high acceptor density, and deep electron traps in perovskite solar cell material CsGeI 3

DOE PAGES

Ming, Wenmei; Shi, Hongliang; Du, Mao-Hua

2016-01-01

Here we report that many metal halides that contain cations with the ns 2 electronic configuration have recently been discovered as high-performance optoelectronic materials. In particular, solar cells based on lead halide perovskites have shown great promise as evidenced by the rapid increase of the power conversion efficiency. In this paper, we show density functional theory calculations of electronic structure and dielectric and defect properties of CsGeI 3 (a lead-free halide perovskite material). The potential of CsGeI 3 as a solar cell material is assessed based on its intrinsic properties. We find anomalously large Born effective charges and a largemore » static dielectric constant dominated by lattice polarization, which should reduce carrier scattering, trapping, and recombination by screening charged defects and impurities. Defect calculations show that CsGeI 3 is a p-type semiconductor and its hole density can be modified by varying the chemical potentials of the constituent elements. Despite the reduction of long-range Coulomb attraction by strong screening, the iodine vacancy in CsGeI3 is found to be a deep electron trap due to the short-range potential, i.e., strong Ge–Ge covalent bonding, which should limit electron transport efficiency in p-type CsGeI 3. This is in contrast to the shallow iodine vacancies found in several Pb and Sn halide perovskites (e.g., CH 3NH 3PbI 3, CH 3NH 3SnI 3, and CsSnI 3). The low-hole-density CsGeI 3 may be a useful solar absorber material but the presence of the low-energy deep iodine vacancy may significantly reduce the open circuit voltage of the solar cell. Still, on the other hand, CsGeI 3 may be used as an efficient hole transport material in solar cells due to its small hole effective mass, the absence of low-energy deep hole traps, and the favorable band offset with solar absorber materials such as dye molecules and CH 3NH 3PbI 3.« less

TAO1 kinase maintains chromosomal stability by facilitating proper congression of chromosomes

PubMed Central

Shrestha, Roshan L.; Tamura, Naoka; Fries, Anna; Levin, Nicolas; Clark, Joanna; Draviam, Viji M.

2014-01-01

Chromosomal instability can arise from defects in chromosome–microtubule attachment. Using a variety of drug treatments, we show that TAO1 kinase is required for ensuring the normal congression of chromosomes. Depletion of TAO1 reduces the density of growing interphase and mitotic microtubules in human cells, showing TAO1's role in controlling microtubule dynamics. We demonstrate the aneugenic nature of chromosome–microtubule attachment defects in TAO1-depleted cells using an error-correction assay. Our model further strengthens the emerging paradigm that microtubule regulatory pathways are important for resolving erroneous kinetochore–microtubule attachments and maintaining the integrity of the genome, regardless of the spindle checkpoint status. PMID:24898139

Hydrogen treatment as a detergent of electronic trap states in lead chalcogenide nanoparticles

DOE PAGES

Vörös, Márton; Brawand, Nicholas P.; Galli, Giulia

2016-11-15

Lead chalcogenide (PbX) nanoparticles are promising materials for solar energy conversion. However, the presence of trap states in their electronic gap limits their usability, and developing a universal strategy to remove trap states is a persistent challenge. Using calculations based on density functional theory, we show that hydrogen acts as an amphoteric impurity on PbX nanoparticle surfaces; hydrogen atoms may passivate defects arising from ligand imbalance or off-stoichiometric surface terminations irrespective of whether they originate from cation or anion excess. In addition, we show, using constrained density functional theory calculations, that hydrogen treatment of defective nanoparticles is also beneficial formore » charge transport in films. We also find that hydrogen adsorption on stoichiometric nanoparticles leads to electronic doping, preferentially n-type. Lastly, our findings suggest that postsynthesis hydrogen treatment of lead chalcogenide nanoparticle films is a viable approach to reduce electronic trap states or to dope well-passivated films.« less

Density functional theory calculation of monolayer WTe2 transition metal dichalcogenides doped with H, Li and Be

NASA Astrophysics Data System (ADS)

Igumbor, E.; Mapasha, R. E.; Meyer, W. E.

2018-04-01

Results based on density functional theory modelling of electronic and structural properties of single layer WTe2 dichalcogenides doped with X (X=H, Li and Be) were presented. The generalized gradient approximation functional of Perdew, Burke, and Ernzerhof exchange correlation was used for all calculations. Formation energies of X dopant substituted for W (XW) were obtained to be between 3.59 and 2.61 eV. The LiW defect with energy of formation of 2.14 eV was energetically the most favourable. For all dopants considered, while the HW induced no magnetic moment, the LiW and BeW induced magnetic moments of 3.44 and 0.05 μB, respectively. The band gap of the WTe2 as a result of the dopants was populated with several orbital ground states, and thus reduced within a few eV. While all XW behave as p - type dopant, the LiW defect posses half metallic character.

The hydration structure at yttria-stabilized cubic zirconia (110)-water interface with sub-Ångström resolution

DOE PAGES

Hou, Binyang; Kim, Seunghyun; Kim, Taeho; ...

2016-06-15

The interfacial hydration structure of yttria-stabilized cubic zirconia (110) surface in contact with water was determined with ~0.5 Å resolution by high-resolution X-ray reflectivity measurement. The terminal layer shows a reduced electron density compared to the following substrate lattice layers, which indicates there are additional defects generated by metal depletion as well as intrinsic oxygen vacancies, both of which are apparently filled by water species. Above this top surface layer, two additional adsorbed layers are observed forming a characteristic interfacial hydration structure. The first adsorbed layer shows abnormally high density as pure water and likely includes metal species, whereas themore » second layer consists of pure water. The observed interfacial hydration structure seems responsible for local equilibration of the defective surface in water and eventually regulating the long-term degradation processes. As a result, the multitude of water interactions with the zirconia surface results in the complex but highly ordered interfacial structure constituting the reaction front.« less

Controlling the defects and transition layer in SiO2 films grown on 4H-SiC via direct plasma-assisted oxidation

PubMed Central

Kim, Dae-Kyoung; Jeong, Kwang-Sik; Kang, Yu-Seon; Kang, Hang-Kyu; Cho, Sang W.; Kim, Sang-Ok; Suh, Dongchan; Kim, Sunjung; Cho, Mann-Ho

2016-01-01

The structural stability and electrical performance of SiO2 grown on SiC via direct plasma-assisted oxidation were investigated. To investigate the changes in the electronic structure and electrical characteristics caused by the interfacial reaction between the SiO2 film (thickness ~5 nm) and SiC, X-ray photoelectron spectroscopy (XPS), X-ray absorption spectroscopy (XAS), density functional theory (DFT) calculations, and electrical measurements were performed. The SiO2 films grown via direct plasma-assisted oxidation at room temperature for 300s exhibited significantly decreased concentrations of silicon oxycarbides (SiOxCy) in the transition layer compared to that of conventionally grown (i.e., thermally grown) SiO2 films. Moreover, the plasma-assisted SiO2 films exhibited enhanced electrical characteristics, such as reduced frequency dispersion, hysteresis, and interface trap density (Dit ≈ 1011 cm−2 · eV−1). In particular, stress induced leakage current (SILC) characteristics showed that the generation of defect states can be dramatically suppressed in metal oxide semiconductor (MOS) structures with plasma-assisted oxide layer due to the formation of stable Si-O bonds and the reduced concentrations of SiOxCy species defect states in the transition layer. That is, energetically stable interfacial states of high quality SiO2 on SiC can be obtained by the controlling the formation of SiOxCy through the highly reactive direct plasma-assisted oxidation process. PMID:27721493

Hole generation associated with intrinsic defects in SOI-based SiGe thin films formed by solid-source molecular beam epitaxy

NASA Astrophysics Data System (ADS)

Satoh, Motoki; Arimoto, Keisuke; Yamanaka, Junji; Sawano, Kentarou; Shiraki, Yasuhiro; Nakagawa, Kiyokazu

2018-04-01

The electronic properties of SiGe on insulator (SGOI) structure are under intense investigation due to its importance as an electronic material. In the previous investigations, a p-type conduction was observed in SGOI even in the absence of extrinsic chemical acceptors, which is a serious problem for device applications. In this paper, the electrical properties of intrinsic-defect-related acceptor states generated during the SGOI formation are reported. It is found that freeze-out is hard to be achieved even at temperatures below 10 K, which indicates that the Fermi level lies near the valence band at low temperatures. With an aim to annihilate these defects, thermal annealing at 1050 °C for 12 h in N2 ambient was carried out. It was found that the thermal treatment is effective in reducing the densities of the acceptor states and in improving the crystalline quality.

Resistivity, carrier trapping, and polarization phenomenon in semiconductor radiation detection materials

NASA Astrophysics Data System (ADS)

Du, Mao-Hua; Biswas, Koushik; Singh, David J.

2012-10-01

In this paper, we report theoretical studies of native defects and dopants in a number of room-temperature semiconductor radiation detection materials, i.e., CdTe, TlBr, and Tl6SeI4. We address several important questions, such as what causes high resistivity in these materials, what explains good μτ product (carrier mobility-lifetime product) in soft-lattice ionic compounds that have high defect density, and how to obtain high resistivity and low carrier trapping simultaneously. Our main results are: (1) shallow donors rather than deep ones are responsible for high resistivity in high-quality detectorgrade CdTe; (2) large dielectric screening and the lack of deep levels from low-energy native defects may contribute to the good μτ products for both electrons and holes in TlBr; (3) the polarization phenomenon in Tl6SeI4 is expected to be much reduced compared to that in TlBr.

Decision-Level Fusion of Spatially Scattered Multi-Modal Data for Nondestructive Inspection of Surface Defects

PubMed Central

Heideklang, René; Shokouhi, Parisa

2016-01-01

This article focuses on the fusion of flaw indications from multi-sensor nondestructive materials testing. Because each testing method makes use of a different physical principle, a multi-method approach has the potential of effectively differentiating actual defect indications from the many false alarms, thus enhancing detection reliability. In this study, we propose a new technique for aggregating scattered two- or three-dimensional sensory data. Using a density-based approach, the proposed method explicitly addresses localization uncertainties such as registration errors. This feature marks one of the major of advantages of this approach over pixel-based image fusion techniques. We provide guidelines on how to set all the key parameters and demonstrate the technique’s robustness. Finally, we apply our fusion approach to experimental data and demonstrate its capability to locate small defects by substantially reducing false alarms under conditions where no single-sensor method is adequate. PMID:26784200

Correlating defect density with growth time in continuous graphene films.

PubMed

Kang, Cheong; Jung, Da Hee; Nam, Ji Eun; Lee, Jin Seok

2014-12-01

We report that graphene flakes and films which were synthesized by copper-catalyzed atmospheric pressure chemical vapor deposition (APCVD) method using a mixture of Ar, H2, and CH4 gases. It was found that variations in the reaction parameters, such as reaction temperature, annealing time, and growth time, influenced the domain size of as-grown graphene. Besides, the reaction parameters influenced the number of layers, degree of defects and uniformity of the graphene films. The increase in growth temperature and annealing time tends to accelerate the graphene growth rate and increase the diffusion length, respectively, thereby increasing the average size of graphene domains. In addition, we confirmed that the number of pinholes reduced with increase in the growth time. Micro-Raman analysis of the as-grown graphene films confirmed that the continuous graphene monolayer film with low defects and high uniformity could be obtained with prolonged reaction time, under the appropriate annealing time and growth temperature.

Defect kinetics and resistance to amorphization in zirconium carbide

NASA Astrophysics Data System (ADS)

Zheng, Ming-Jie; Szlufarska, Izabela; Morgan, Dane

2015-02-01

To better understand the radiation response of zirconium carbide (ZrC), and in particular its excellent resistance to amorphization, we have used density functional theory methods to study the kinetics of point defects in ZrC. The migration barriers and recombination barriers of the simple point defects are calculated using the ab initio molecular dynamics simulation and the nudged elastic band method. These barriers are used to estimate C and Zr interstitial and vacancy diffusion and Frenkel pair recombination rates. A significant barrier for C Frenkel pair recombination is found but it is shown that a large concentration of C vacancies reduces this barrier dramatically, allowing facile healing of radiation damage. The mechanisms underlying high resistance to amorphization of ZrC were analyzed from the perspectives of structural, thermodynamic, chemical and kinetic properties. This study provides insights into the amorphization resistance of ZrC as well as a foundation for understanding general radiation damage in this material.

Visualization and automatic detection of defect distribution in GaN atomic structure from sampling Moiré phase.

PubMed

Wang, Qinghua; Ri, Shien; Tsuda, Hiroshi; Kodera, Masako; Suguro, Kyoichi; Miyashita, Naoto

2017-09-19

Quantitative detection of defects in atomic structures is of great significance to evaluating product quality and exploring quality improvement process. In this study, a Fourier transform filtered sampling Moire technique was proposed to visualize and detect defects in atomic arrays in a large field of view. Defect distributions, defect numbers and defect densities could be visually and quantitatively determined from a single atomic structure image at low cost. The effectiveness of the proposed technique was verified from numerical simulations. As an application, the dislocation distributions in a GaN/AlGaN atomic structure in two directions were magnified and displayed in Moire phase maps, and defect locations and densities were detected automatically. The proposed technique is able to provide valuable references to material scientists and engineers by checking the effect of various treatments for defect reduction. © 2017 IOP Publishing Ltd.

Investigating Alkylsilane Monolayer Tribology at a Single-Asperity Contact with Molecular Dynamics Simulation.

PubMed

Summers, Andrew Z; Iacovella, Christopher R; Cummings, Peter T; McCabe, Clare

2017-10-24

Chemisorbed monolayer films are known to possess favorable characteristics for nanoscale lubrication of micro- and nanoelectromechanical systems (MEMS/NEMS). Prior studies have shown that the friction observed for monolayer-coated surfaces features a strong dependence on the geometry of contact. Specifically, tip-like geometries have been shown to penetrate into monolayer films, inducing defects in the monolayer chains and leading to plowing mechanisms during shear, which result in higher coefficients of friction (COF) than those observed for planar geometries. In this work, we use molecular dynamics simulations to examine the tribology of model silica single-asperity contacts under shear with monolayer-coated substrates featuring various film densities. It is observed that lower monolayer densities lead to reduced COFs, in contrast to results for planar systems where COF is found to be nearly independent of monolayer density. This is attributed to a liquid-like response to shear, whereby fewer defects are imparted in monolayer chains from the asperity, and chains are easily displaced by the tip as a result of the higher free volume. This transition in the mechanism of molecular plowing suggests that liquid-like films should provide favorable lubrication at single-asperity contacts.

Crystal Engineering for Low Defect Density and High Efficiency Hybrid Chemical Vapor Deposition Grown Perovskite Solar Cells.

PubMed

Ng, Annie; Ren, Zhiwei; Shen, Qian; Cheung, Sin Hang; Gokkaya, Huseyin Cem; So, Shu Kong; Djurišić, Aleksandra B; Wan, Yangyang; Wu, Xiaojun; Surya, Charles

2016-12-07

Synthesis of high quality perovskite absorber is a key factor in determining the performance of the solar cells. We demonstrate that hybrid chemical vapor deposition (HCVD) growth technique can provide high level of versatility and repeatability to ensure the optimal conditions for the growth of the perovskite films as well as potential for batch processing. It is found that the growth ambient and degree of crystallization of CH 3 NH 3 PbI 3 (MAPI) have strong impact on the defect density of MAPI. We demonstrate that HCVD process with slow postdeposition cooling rate can significantly reduce the density of shallow and deep traps in the MAPI due to enhanced material crystallization, while a mixed O 2 /N 2 carrier gas is effective in passivating both shallow and deep traps. By careful control of the perovskite growth process, a champion device with power conversion efficiency of 17.6% is achieved. Our work complements the existing theoretical studies on different types of trap states in MAPI and fills the gap on the theoretical analysis of the interaction between deep levels and oxygen. The experimental results are consistent with the theoretical predictions.

Direct Observation of Sink-Dependent Defect Evolution in Nanocrystalline Iron under Irradiation

DOE PAGES

El Atwani, Osman; Nathaniel, James; Leff, Asher C.; ...

2017-05-12

Crystal defects generated during irradiation can result in severe changes in morphology and an overall degradation of mechanical properties in a given material. Nanomaterials have been proposed as radiation damage tolerant materials, due to the hypothesis that defect density decreases with grain size refinement due to the increase in grain boundary surface area. The lower defect density should arise from grain boundary-point defect absorption and enhancement of interstitial-vacancy annihilation. In this study, low energy helium ion irradiation on free-standing iron thin films were performed at 573 K. Interstitial loops of a 0 /2 [111] Burgers vector were directly observed asmore » a result of the displacement damage. Loop density trends with grain size demonstrated an increase in the nanocrystalline (<100 nm) regime, but scattered behavior in the transition from the nanocrystalline to the ultra-fine regime (100–500 nm). To examine the validity of such trends, loop density and area for different grains at various irradiation doses were compared and revealed efficient defect absorption in the nanocrystalline grain size regime, but loop coalescence in the ultra-fine grain size regime. Lastly, a relationship between the denuded zone formation, a measure of grain boundary absorption efficiency, grain size, grain boundary type and misorientation angle is determined.« less

Direct Observation of Sink-Dependent Defect Evolution in Nanocrystalline Iron under Irradiation

DOE Office of Scientific and Technical Information (OSTI.GOV)

El Atwani, Osman; Nathaniel, James; Leff, Asher C.

Crystal defects generated during irradiation can result in severe changes in morphology and an overall degradation of mechanical properties in a given material. Nanomaterials have been proposed as radiation damage tolerant materials, due to the hypothesis that defect density decreases with grain size refinement due to the increase in grain boundary surface area. The lower defect density should arise from grain boundary-point defect absorption and enhancement of interstitial-vacancy annihilation. In this study, low energy helium ion irradiation on free-standing iron thin films were performed at 573 K. Interstitial loops of a 0 /2 [111] Burgers vector were directly observed asmore » a result of the displacement damage. Loop density trends with grain size demonstrated an increase in the nanocrystalline (<100 nm) regime, but scattered behavior in the transition from the nanocrystalline to the ultra-fine regime (100–500 nm). To examine the validity of such trends, loop density and area for different grains at various irradiation doses were compared and revealed efficient defect absorption in the nanocrystalline grain size regime, but loop coalescence in the ultra-fine grain size regime. Lastly, a relationship between the denuded zone formation, a measure of grain boundary absorption efficiency, grain size, grain boundary type and misorientation angle is determined.« less

Modeling of dislocation channel width evolution in irradiated metals

DOE PAGES

Doyle, Peter J.; Benensky, Kelsa M.; Zinkle, Steven J.

2017-11-08

Defect-free dislocation channel formation has been reported to promote plastic instability during tensile testing via localized plastic flow, leading to a distinct loss of ductility and strain hardening in many low-temperature irradiated materials. In order to study the underlying mechanisms governing dislocation channel width and formation, the channel formation process is modeled via a simple stochastic dislocation-jog process dependent upon grain size, defect cluster density, and defect size. Dislocations traverse a field of defect clusters and jog stochastically upon defect interaction, forming channels of low defect-density. And based upon prior molecular dynamics (MD) simulations and in-situ experimental transmission electron microscopymore » (TEM) observations, each dislocation encounter with a dislocation loop or stacking fault tetrahedron (SFT) is assumed to cause complete absorption of the defect cluster, prompting the dislocation to jog up or down by a distance equal to half the defect cluster diameter. Channels are predicted to form rapidly and are comparable to reported TEM measurements for many materials. Predicted channel widths are found to be most strongly dependent on mean defect size and correlated well with a power law dependence on defect diameter and density, and distance from the dislocation source. Due to the dependence of modeled channel width on defect diameter and density, maximum channel width is predicted to slowly increase as accumulated dose increases. The relatively weak predicted dependence of channel formation width with distance, in accordance with a diffusion analogy, implies that after only a few microns from the source, most channels observed via TEM analyses may not appear to vary with distance because of limitations in the field-of-view to a few microns. Furthermore, examinations of the effect of the so-called “source-broadening” mechanism of channel formation showed that its effect is simply to add a minimum thickness to the channel without affecting channel dependence on the given parameters.« less

Modeling of dislocation channel width evolution in irradiated metals

NASA Astrophysics Data System (ADS)

Doyle, Peter J.; Benensky, Kelsa M.; Zinkle, Steven J.

2018-02-01

Defect-free dislocation channel formation has been reported to promote plastic instability during tensile testing via localized plastic flow, leading to a distinct loss of ductility and strain hardening in many low-temperature irradiated materials. In order to study the underlying mechanisms governing dislocation channel width and formation, the channel formation process is modeled via a simple stochastic dislocation-jog process dependent upon grain size, defect cluster density, and defect size. Dislocations traverse a field of defect clusters and jog stochastically upon defect interaction, forming channels of low defect-density. Based upon prior molecular dynamics (MD) simulations and in-situ experimental transmission electron microscopy (TEM) observations, each dislocation encounter with a dislocation loop or stacking fault tetrahedron (SFT) is assumed to cause complete absorption of the defect cluster, prompting the dislocation to jog up or down by a distance equal to half the defect cluster diameter. Channels are predicted to form rapidly and are comparable to reported TEM measurements for many materials. Predicted channel widths are found to be most strongly dependent on mean defect size and correlated well with a power law dependence on defect diameter and density, and distance from the dislocation source. Due to the dependence of modeled channel width on defect diameter and density, maximum channel width is predicted to slowly increase as accumulated dose increases. The relatively weak predicted dependence of channel formation width with distance, in accordance with a diffusion analogy, implies that after only a few microns from the source, most channels observed via TEM analyses may not appear to vary with distance because of limitations in the field-of-view to a few microns. Further, examinations of the effect of the so-called "source-broadening" mechanism of channel formation showed that its effect is simply to add a minimum thickness to the channel without affecting channel dependence on the given parameters.

Modeling of dislocation channel width evolution in irradiated metals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Doyle, Peter J.; Benensky, Kelsa M.; Zinkle, Steven J.

Defect-free dislocation channel formation has been reported to promote plastic instability during tensile testing via localized plastic flow, leading to a distinct loss of ductility and strain hardening in many low-temperature irradiated materials. In order to study the underlying mechanisms governing dislocation channel width and formation, the channel formation process is modeled via a simple stochastic dislocation-jog process dependent upon grain size, defect cluster density, and defect size. Dislocations traverse a field of defect clusters and jog stochastically upon defect interaction, forming channels of low defect-density. And based upon prior molecular dynamics (MD) simulations and in-situ experimental transmission electron microscopymore » (TEM) observations, each dislocation encounter with a dislocation loop or stacking fault tetrahedron (SFT) is assumed to cause complete absorption of the defect cluster, prompting the dislocation to jog up or down by a distance equal to half the defect cluster diameter. Channels are predicted to form rapidly and are comparable to reported TEM measurements for many materials. Predicted channel widths are found to be most strongly dependent on mean defect size and correlated well with a power law dependence on defect diameter and density, and distance from the dislocation source. Due to the dependence of modeled channel width on defect diameter and density, maximum channel width is predicted to slowly increase as accumulated dose increases. The relatively weak predicted dependence of channel formation width with distance, in accordance with a diffusion analogy, implies that after only a few microns from the source, most channels observed via TEM analyses may not appear to vary with distance because of limitations in the field-of-view to a few microns. Furthermore, examinations of the effect of the so-called “source-broadening” mechanism of channel formation showed that its effect is simply to add a minimum thickness to the channel without affecting channel dependence on the given parameters.« less

MOCVD growth of gallium nitride with indium surfactant

NASA Astrophysics Data System (ADS)

Won, Dong Jin

In this thesis research, the effect of indium surfactant on Ga-polar and N-polar GaN films grown at 950 °C by MOCVD on various substrates such as Si-face SiC, bulk GaN, Si(111), and C-face SiC was studied to investigate the stress relaxation mechanism, structural, and optical properties of GaN films which were modified by the indium surfactant. The effect of indium surfactant on GaN films grown on SiC was studied first. In the 1.8 microm thick Ga-polar GaN films grown on lattice-mismatched Si-face SiC substrates utilizing indium surfactant at 950 °C, inverted hexagonal pyramid surface defects, so-called V-defects which consist of six (1011) planes, formed at threading dislocations on the GaN surface, which gave rise to the relaxation of compressive misfit stress in an elastic way. Simultaneously, enhanced surface mobility of Ga and N adatoms with indium surfactant lead to improved 2D growth, which may be contradictory to the formation of surface defects like V-defects. In order to find the driving force for V-defect formation in the presence of indium, a nucleation and growth model was developed, taking into consideration the strain, surface, and dislocation energies modified by indium surfactant. This model found that the V-defect formation can be energetically preferred since indium reduces the surface energy of the (1011) plane, which gives rise to the V-defect formation and growth that can overcome the energy barrier at the critical radius of the V-defect. These Ga-polar GaN films were found to be unintentionally doped with Si. Thus, an investigation into the effect of intentional Si doping at a constant TMIn flow rate on GaN films was also performed. Si turned out to be another important factor in the generation of V-defects because Si may be captured at the threading dislocation cores by forming Si -- N bonds, acting as a mask to locally prevent GaN growth. This behavior appeared to assist the initiation of the V-defect which enables V-defects to easily grow beyond the critical radius. Thus, introduction of indium surfactant and Si doping was found to be the most favorable conditions for V-defect formation in Ga-polar GaN films grown on Si-face SiC substrates. The nucleation and growth model predicted that V-defects may not form in homoepitaxy because the energy barrier for V-defect formation approaches infinity due to zero misfit stress. When indium surfactant and Si dopant were introduced simultaneously during the homoepitaxial growth, V-defects did not form in 1.8 microm thick Ga-polar GaN films grown at 950 °C on bulk GaN that had very low threading dislocation density, as predicted by the nucleation and growth model. Ga-polar GaN films grown on Si(111) substrates using indium surfactant showed that additional tensile stress was induced by indium with respect to the reference GaN. Since cracking is known to be a stress relaxation mechanism for tension, the In-induced additional tensile stress is thus detrimental to the GaN films which experience the tensile thermal stress associated with the difference in coefficient of thermal expansion between GaN and the substrate during cooling after growth. The generation of tensile stress by indium seemed correlated with a reduction of V-defects since a high density of V-defects formed under the initial compressive stress at the GaN nucleation stage and then V-defect density decreased as the film grew. Even though the initial misfit stress of the GaN film grown on Si(111) was lower than that of GaN grown on SiC, a high density of V-defects were created under the initial compressive stress. Therefore, the high density of threading dislocations was believed to strongly drive the V-defect formation under In-rich conditions. Consequently, without using high quality bulk GaN substrates, V-defects could not be avoided in Ga-polar GaN films grown on foreign substrates such as Si-face SiC and Si(111) in the presence of indium surfactant and Si dopants during growth. Thus, N-polar GaN films were investigated using vicinal C-face SiC substrates because a theoretical study utilizing first-principles calculations predicted that V-defects are not energetically favored on the N-face GaN. When indium surfactant and Si doping were used during N-polar GaN growth, V-defects did not form, as predicted by theory. This observation suggests that V-defect free N-polar InGaN alloys also can be achieved, which may enable stable green laser diodes with long lifetime to be fabricated using the high indium composition N-polar InGaN films. (Abstract shortened by UMI.)

Examining the influence of grain size on radiation tolerance in the nanocrystalline regime

DOE PAGES

Barr, Christopher M.; Li, Nan; Boyce, Brad L.; ...

2018-05-01

Here, nanocrystalline materials have been proposed as superior radiation tolerant materials in comparison to coarse grain counterparts. However, there is still a limited understanding whether a particular nanocrystalline grain size is required to obtain significant improvements in key deleterious effects resulting from energetic irradiation. This work employs the use of in-situ heavy ion irradiation transmission electron microscopy experiments coupled with quantitative defect characterization and precession electron diffraction to explore the sensitivity of defect size and density within the nanocrystalline regime in platinum. Under the explored experimental conditions, no significant change in either the defect size or density between grain sizesmore » of 20 and 100 nm was observed. Furthermore, the in-situ transmission electron microscopy irradiations illustrate stable sessile defect clusters of 1–3 nm adjacent to most grain boundaries, which are traditionally treated as strong defect sinks. The stability of these sessile defects observed in-situ in small, 20–40 nm, grains is the proposed primary mechanism for a lack of defect density trends. Lastly, this scaling breakdown in radiation improvement with decreasing grain size has practical importance on nanoscale grain boundary engineering approaches for proposed radiation tolerant alloys.« less

Examining the influence of grain size on radiation tolerance in the nanocrystalline regime

DOE Office of Scientific and Technical Information (OSTI.GOV)

Barr, Christopher M.; Li, Nan; Boyce, Brad L.

Here, nanocrystalline materials have been proposed as superior radiation tolerant materials in comparison to coarse grain counterparts. However, there is still a limited understanding whether a particular nanocrystalline grain size is required to obtain significant improvements in key deleterious effects resulting from energetic irradiation. This work employs the use of in-situ heavy ion irradiation transmission electron microscopy experiments coupled with quantitative defect characterization and precession electron diffraction to explore the sensitivity of defect size and density within the nanocrystalline regime in platinum. Under the explored experimental conditions, no significant change in either the defect size or density between grain sizesmore » of 20 and 100 nm was observed. Furthermore, the in-situ transmission electron microscopy irradiations illustrate stable sessile defect clusters of 1–3 nm adjacent to most grain boundaries, which are traditionally treated as strong defect sinks. The stability of these sessile defects observed in-situ in small, 20–40 nm, grains is the proposed primary mechanism for a lack of defect density trends. Lastly, this scaling breakdown in radiation improvement with decreasing grain size has practical importance on nanoscale grain boundary engineering approaches for proposed radiation tolerant alloys.« less

Meso-scale defect evaluation of selective laser melting using spatially resolved acoustic spectroscopy

PubMed Central

Hirsch, M.; Catchpole-Smith, S.; Patel, R.; Marrow, P.; Li, Wenqi; Tuck, C.; Sharples, S. D.

2017-01-01

Developments in additive manufacturing technology are serving to expand the potential applications. Critical developments are required in the supporting areas of measurement and in process inspection to achieve this. CM247LC is a nickel superalloy that is of interest for use in aerospace and civil power plants. However, it is difficult to process via selective laser melting (SLM) as it suffers from cracking during rapid cooling and solidification. This limits the viability of CM247LC parts created using SLM. To quantify part integrity, spatially resolved acoustic spectroscopy (SRAS) has been identified as a viable non-destructive evaluation technique. In this study, a combination of optical microscopy and SRAS was used to identify and classify the surface defects present in SLM-produced parts. By analysing the datasets and scan trajectories, it is possible to correlate morphological information with process parameters. Image processing was used to quantify porosity and cracking for bulk density measurement. Analysis of surface acoustic wave data showed that an error in manufacture in the form of an overscan occurred. Comparing areas affected by overscan with a bulk material, a change in defect density from 1.17% in the bulk material to 5.32% in the overscan regions was observed, highlighting the need to reduce overscan areas in manufacture. PMID:28989306

Air-annealing of Cu(In, Ga)Se2/CdS and performances of CIGS solar cells

NASA Astrophysics Data System (ADS)

Niu, X.; Zhu, H.; Liang, X.; Guo, Y.; Li, Z.; Mai, Y.

2017-12-01

In this study, the annealing treatment on Cu(In, Ga)Se2 (CIGS)/CdS interface in air is systematically investigated under different annealing temperatures from room temperature to 150 °C and different durations. It is found that when CIGS/CdS interface is annealed for a proper duration the corresponding CIGS thin film solar cells show enhanced open circuit voltage (Voc) and fill factor (FF) as well as corresponding conversion efficiency. The capacitance-voltage (C-V) and time-resolved photoluminescence (TR-PL) measurement results indicate that the CIGS thin film solar cells exhibit an increase in net defect density (NCV) and long lifetime for the carriers, respectively, after the annealing treatment of CIGS/CdS at a mediate annealing temperature here. Moreover, the net defect density of annealed solar cells at higher annealing temperatures for a long duration is reduced. All the variations in the solar cell performances, NCV and carrier lifetime would be related to the passivation of Se vacancies and InCu defects, surface (interface) states as well as positive interface discharges and Cu migration etc. A high efficiency CIGS solar cell of 14.4% is achieved. The optimized solar cell of 17.2% with a MgF2 anti-reflective layer has been obtained.

Meso-scale defect evaluation of selective laser melting using spatially resolved acoustic spectroscopy.

PubMed

Hirsch, M; Catchpole-Smith, S; Patel, R; Marrow, P; Li, Wenqi; Tuck, C; Sharples, S D; Clare, A T

2017-09-01

Developments in additive manufacturing technology are serving to expand the potential applications. Critical developments are required in the supporting areas of measurement and in process inspection to achieve this. CM247LC is a nickel superalloy that is of interest for use in aerospace and civil power plants. However, it is difficult to process via selective laser melting (SLM) as it suffers from cracking during rapid cooling and solidification. This limits the viability of CM247LC parts created using SLM. To quantify part integrity, spatially resolved acoustic spectroscopy (SRAS) has been identified as a viable non-destructive evaluation technique. In this study, a combination of optical microscopy and SRAS was used to identify and classify the surface defects present in SLM-produced parts. By analysing the datasets and scan trajectories, it is possible to correlate morphological information with process parameters. Image processing was used to quantify porosity and cracking for bulk density measurement. Analysis of surface acoustic wave data showed that an error in manufacture in the form of an overscan occurred. Comparing areas affected by overscan with a bulk material, a change in defect density from 1.17% in the bulk material to 5.32% in the overscan regions was observed, highlighting the need to reduce overscan areas in manufacture.

Deep Retinal Layer Microvasculature Dropout detected by the Optical Coherence Tomography Angiography in Glaucoma

PubMed Central

Suh, Min Hee; Zangwill, Linda M.; Manalastas, Patricia Isabel C.; Belghith, Akram; Yarmohammadi, Adeleh; Medeiros, Felipe A.; Diniz-Filho, Alberto; Saunders, Luke J.; Weinreb, Robert N.

2016-01-01

Purpose To investigate factors associated with dropout of the deep retinal layer microvasculature within the β-zone parapapillary atrophy (βPPA) assessed by optical coherence tomography angiography (OCT-A) in glaucomatous eyes. Design Cross-sectional study. Participants Seventy-one eyes from 71 primary open angle glaucoma (POAG) patients with βPPA enrolled in the Diagnostic Innovations in Glaucoma Study. Methods βPPA deep layer microvasculature dropout was defined as a complete loss of the microvasculature located within deep retinal layer of the βPPA from OCT-A-derived optic nerve head vessel density maps by standardized qualitative assessment. Circumpapillary vessel density (cpVD) within the retinal nerve fiber layer (RNFL) was also calculated using OCT-A. Choroidal thickness and presence of the focal lamina cribrosa (LC) defect were determined using swept-source OCT. Main Outcome Measures Presence of the βPPA deep layer microvasculature dropout. Parameters including age, systolic and diastolic blood pressure, axial length, intraocular pressure, disc hemorrhage, cpVD, visual field (VF) mean deviation (MD), focal LC defect, βPPA area, and choroidal thickness were analyzed. Results βPPA deep layer microvasculature dropout was detected in 37 eyes (52.1%) of eyes with POAG. Eyes with dropouts had a higher prevalence of LC defect (70.3 vs. 32.4%), lower cpVD (52.7 vs. 58.8%), worse VF MD (-9.06 vs. -3.83dB), thinner total choroidal thickness (126.5 vs. 169.1/μm), longer axial length (24.7 vs. 24.0mm), larger βPPA (1.2 vs. 0.76mm2) and lower diastolic blood pressure (74.7 vs. 81.7mmHg) than those without dropouts (P< 0.05, respectively). In the multivariate logistic regression, higher prevalence of focal LC defect (odds ratio [OR], 6.27; P = 0.012), reduced cpVD (OR, 1.27; P = 0.002), worse VF MD (OR, 1.27; P = 0.001), thinner choroidal thickness (OR, 1.02; P = 0.014), and lower diastolic blood pressure (OR, 1.16; P = 0.003) were significantly associated with the dropout. Conclusions Certain systemic and ocular factors such as focal LC defect, more advanced disease status, reduced RNFL vessel density, thinner choroidal thickness, and lower diastolic blood pressure were factors associated with the βPPA deep layer microvasculature dropout in glaucomatous eyes. Longitudinal studies are required to elucidate the temporal relationship between βPPA deep layer dropout and these factors. PMID:27769587

Deep Retinal Layer Microvasculature Dropout Detected by the Optical Coherence Tomography Angiography in Glaucoma.

PubMed

Suh, Min Hee; Zangwill, Linda M; Manalastas, Patricia Isabel C; Belghith, Akram; Yarmohammadi, Adeleh; Medeiros, Felipe A; Diniz-Filho, Alberto; Saunders, Luke J; Weinreb, Robert N

2016-12-01

To investigate factors associated with dropout of the parapapillary deep retinal layer microvasculature assessed by optical coherence tomography angiography (OCTA) in glaucomatous eyes. Cross-sectional study. Seventy-one eyes from 71 primary open-angle glaucoma (POAG) patients with β-zone parapapillary atrophy (βPPA) enrolled in the Diagnostic Innovations in Glaucoma Study. Parapapillary deep-layer microvasculature dropout was defined as a complete loss of the microvasculature located within the deep retinal layer of the βPPA from OCTA-derived optic nerve head vessel density maps by standardized qualitative assessment. Circumpapillary vessel density (cpVD) within the retinal nerve fiber layer (RNFL) also was calculated using OCTA. Choroidal thickness and presence of focal lamina cribrosa (LC) defects were determined using swept-source optical coherence tomography. Presence of parapapillary deep-layer microvasculature dropout. Parameters including age, systolic and diastolic blood pressure, axial length, intraocular pressure, disc hemorrhage, cpVD, visual field (VF) mean deviation (MD), focal LC defects βPPA area, and choroidal thickness were analyzed. Parapapillary deep-layer microvasculature dropout was detected in 37 POAG eyes (52.1%). Eyes with microvasculature dropout had a higher prevalence of LC defects (70.3% vs. 32.4%), lower cpVD (52.7% vs. 58.8%), worse VF MD (-9.06 dB vs. -3.83 dB), thinner total choroidal thickness (126.5 μm vs. 169.1 μm), longer axial length (24.7 mm vs. 24.0 mm), larger βPPA (1.2 mm 2 vs. 0.76 mm 2 ), and lower diastolic blood pressure (74.7 mmHg vs. 81.7 mmHg) than those without dropout (P < 0.05, respectively). In the multivariate logistic regression analysis, higher prevalence of focal LC defects (odds ratio [OR], 6.27; P = 0.012), reduced cpVD (OR, 1.27; P = 0.002), worse VF MD (OR, 1.27; P = 0.001), thinner choroidal thickness (OR, 1.02; P = 0.014), and lower diastolic blood pressure (OR, 1.16; P = 0.003) were associated significantly with the dropout. Systemic and ocular factors including focal LC defects more advanced glaucoma, reduced RNFL vessel density, thinner choroidal thickness, and lower diastolic blood pressure were factors associated with the parapapillary deep-layer microvasculature dropout in glaucomatous eyes. Longitudinal studies are required to elucidate the temporal relationship between parapapillary deep-layer microvasculature dropout and systemic and ocular factors. Copyright © 2016 American Academy of Ophthalmology. Published by Elsevier Inc. All rights reserved.

Scanning tunneling microscopy image simulation of the rutile (110) TiO2 surface with hybrid functionals and the localized basis set approach

NASA Astrophysics Data System (ADS)

Di Valentin, Cristiana

2007-10-01

In this work we present a simplified procedure to use hybrid functionals and localized atomic basis sets to simulate scanning tunneling microscopy (STM) images of stoichiometric, reduced and hydroxylated rutile (110) TiO2 surface. For the two defective systems it is necessary to introduce some exact Hartree-Fock exchange in the exchange functional in order to correctly describe the details of the electronic structure. Results are compared to the standard density functional theory and planewave basis set approach. Both methods have advantages and drawbacks that are analyzed in detail. In particular, for the localized basis set approach, it is necessary to introduce a number of Gaussian function in the vacuum region above the surface in order to correctly describe the exponential decay of the integrated local density of states from the surface. In the planewave periodic approach, a thick vacuum region is required to achieve correct results. Simulated STM images are obtained for both the reduced and hydroxylated surface which nicely compare with experimental findings. A direct comparison of the two defects as displayed in the simulated STM images indicates that the OH groups should appear brighter than oxygen vacancies in perfect agreement with the experimental STM data.

Increased Optoelectronic Quality and Uniformity of Hydrogenated p-InP Thin Films

DOE PAGES

Wang, Hsin -Ping; Sutter-Fella, Carolin M.; Lobaccaro, Peter; ...

2016-06-08

The thin-film vapor–liquid–solid (TF-VLS) growth technique presents a promising route for high quality, scalable, and cost-effective InP thin films for optoelectronic devices. Toward this goal, careful optimization of material properties and device performance is of utmost interest. Here, we show that exposure of polycrystalline Zn-doped TF-VLS InP to a hydrogen plasma (in the following referred to as hydrogenation) results in improved optoelectronic quality as well as lateral optoelectronic uniformity. A combination of low temperature photoluminescence and transient photocurrent spectroscopy was used to analyze the energy position and relative density of defect states before and after hydrogenation. Notably, hydrogenation reduces themore » relative intragap defect density by 1 order of magnitude. As a metric to monitor lateral optoelectronic uniformity of polycrystalline TF-VLS InP, photoluminescence and electron beam induced current mapping reveal homogenization of the grain versus grain boundary upon hydrogenation. At the device level, we measured more than 260 TF-VLS InP solar cells before and after hydrogenation to verify the improved optoelectronic properties. Hydrogenation increased the average open-circuit voltage (V OC) of individual TF-VLS InP solar cells by up to 130 mV and reduced the variance in V OC for the analyzed devices.« less

Betavoltaic Enhancement Using Defect-Engineered TiO2 Nanotube Arrays through Electrochemical Reduction in Organic Electrolytes.

PubMed

Ma, Yang; Wang, Na; Chen, Jiang; Chen, Changsong; San, Haisheng; Chen, Jige; Cheng, Zhengdong

2018-06-19

Utilizing high-energy beta particles emitted from radioisotopes for long-lifetime betavoltaic cells is a great challenge due to low energy conversion efficiency. Here, we report a betavoltaic cell fabricated using TiO 2 nanotube arrays (TNTAs) electrochemically reduced in ethylene glycol electrolyte (EGECR-TNTAs) for the enhancement of the betavoltaic effect. The electrochemical reduction of TNTAs using high cathodic bias in organic electrolytes is indeed a facile and effective strategy to induce in situ self-doping of oxygen vacancy (OV) and Ti 3+ defects. The black EGECR-TNTAs are highly stable with a significantly narrower band gap and higher electrical conductivity as well as UV-vis-NIR light absorption. A 20 mCi of 63 Ni betavoltaic cell based on the reduced TNTAs exhibits a maximum ECE of 3.79% with open-circuit voltage of 1.04 V, short-circuit current density of 117.5 nA cm -2 , and a maximum power density of 39.2 nW cm -2 . The betavoltaic enhancement can be attributed to the enhanced charge carrier transport and separation as well as multiple exciton generation of electron-hole pairs due the generation of OV and Ti 3+ interstitial bands below the conductive band of TiO 2.

First-principle calculation on mechanical and thermal properties of B2-NiSc with point defects

NASA Astrophysics Data System (ADS)

Yuan, Zhipeng; Cui, Hongbao; Guo, Xuefeng

2017-01-01

Using the first-principles plane-wave pseudo-potential method based on density functional theory, the effect of vacancy and anti-position defect on the mechanical and thermal properties of B2-NiSc intermetallics were discussed in detail. Several parameters, such as the shear modulus, bulk modulus, modulus of elasticity, C 11-C 11, the Debye temperature and Poisson's ratio, have been calculated to evaluate the effect of vacancy and anti-position defect on the hardness, ductility and thermal properties of B2-NiSc intermetallics. The results show that VNi, ScNi, VSc and NiSc the four point defects all make the crystal hardness decrease and improve plasticity of B2-NiSc intermetallics. The entropy, enthalpy and free energy of VNi, ScNi, VSc and NiSc are monotonously changed as temperature changes. From the perspective of free energy, NiSc is the most stable, while ScNi is the most unstable. Debye temperature of NiSc intermetallics with four different point defects shows VNi, ScNi, VSc and NiSc the four point defects all reduce the stability of B2-NiSc intermetallics. Project supported by the National Natural Science Foundation of China (Nos. 51301063, 51571086) and the Talent Introduction Foundation of Henan Polytechnic University (No. Y-2009).

Theoretical insights into the energetics and electronic properties of MPt12 (M = Fe, Co, Ni, Cu, and Pd) nanoparticles supported by N-doped defective graphene

NASA Astrophysics Data System (ADS)

Wang, Qing; Tian, Yu; Chen, Guangju; Zhao, Jingxiang

2017-03-01

Enhancing the catalytic activity and decreasing the usage of Pt catalysts has been a major target in widening their applications for developing proton-exchange membrane fuel cells. In this work, the adsorption energetics, structural features, and electronic properties of several MPt12 (M = Fe, Co, Ni, Cu, and Pd) nanoparticles (NPs) deposited on N-doped defective graphene were systemically explored by means of comprehensive density functional theory (DFT) computations. The computations revealed that the defective N-doped graphene substrate can provide anchoring site for these Pt-based alloying NPs due to their strong hybridization with the sp2 dangling bonds at the defect sites of substrate. Especially, these deposited MPt12 NPs exhibit reduced magnetic moment and their average d-band centers are shifted away from the Fermi level, as compared with the freestanding NPs, leading to the reduction of the adsorption energies of the O species. Thus, the defective N-doped graphene substrate not only enhances the stability of the deposited MPt12 NPs, but also endows them higher catalytic performance for the oxygen reduction reaction.

Shockley-Read-Hall recombination in pre-filled and photo-filled intermediate band solar cells

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mayani, Maryam Gholami; Reenaas, Turid Worren, E-mail: turid.reenaas@ntnu.no

2014-08-18

In this work, we study how Shockley-Read-Hall (SRH) recombination via energy levels in the bandgap, caused by defects or impurities, affects the performance of both photo-filled and pre-filled intermediate band solar cells (IBSCs). For a pre-filled cell, the IB is half-filled in equilibrium, while it is empty for the photo-filled cell in equilibrium. The energy level, density, and capture cross-sections of the defects/impurities are varied systematically. We find that the photo-filled cells are, in general, less efficient than pre-filled cells, except when the defect level is between the conduction band and the IB. In that case, for a range ofmore » light intensities, the photo-filled cell performs better than the pre-filled. When the defect level is at the same energy as the IB, the efficiency is above 82% of the defect-free case, when less than 50% of the states at the IB lead to SRH recombination. This shows that even if SRH recombination via the IB takes place, high efficiencies can be achieved. We also show that band gap optimization can be used to reduce the SRH recombination.« less

Study of critical defects in ablative heat shield systems for the space shuttle

NASA Technical Reports Server (NTRS)

Miller, C. C.; Rummel, W. D.

1974-01-01

Experimental results are presented for a program conducted to determine the effects of fabrication-induced defects on the performance of an ablative heat shield material. Exposures representing a variety of space shuttle orbiter mission environments-humidity acoustics, hot vacuum and cold vacuum-culuminating in entry heating and transonic acoustics, were simulated on large panels containing intentional defects. Nondestructive methods for detecting the defects, were investigated. The baseline materials were two honeycomb-reinforced low density, silicone ablators, MG-36 and SS-41. Principal manufacturing-induced defects displaying a critical potential included: off-curing of the ablator, extreme low density, undercut (or crushed) honeycomb reinforcements, and poor wet-coating of honeycomb.

Molecular dynamics study on splitting of hydrogen-implanted silicon in Smart-Cut® technology

NASA Astrophysics Data System (ADS)

Bing, Wang; Bin, Gu; Rongying, Pan; Sijia, Zhang; Jianhua, Shen

2015-03-01

Defect evolution in a single crystal silicon which is implanted with hydrogen atoms and then annealed is investigated in the present paper by means of molecular dynamics simulation. By introducing defect density based on statistical average, this work aims to quantitatively examine defect nucleation and growth at nanoscale during annealing in Smart-Cut® technology. Research focus is put on the effects of the implantation energy, hydrogen implantation dose and annealing temperature on defect density in the statistical region. It is found that most defects nucleate and grow at the annealing stage, and that defect density increases with the increase of the annealing temperature and the decrease of the hydrogen implantation dose. In addition, the enhancement and the impediment effects of stress field on defect density in the annealing process are discussed. Project supported by the National Natural Science Foundation of China (No. 11372261), the Excellent Young Scientists Supporting Project of Science and Technology Department of Sichuan Province (No. 2013JQ0030), the Supporting Project of Department of Education of Sichuan Province (No. 2014zd3132), the Opening Project of Key Laboratory of Testing Technology for Manufacturing Process, Southwest University of Science and Technology-Ministry of Education (No. 12zxzk02), the Fund of Doctoral Research of Southwest University of Science and Technology (No. 12zx7106), and the Postgraduate Innovation Fund Project of Southwest University of Science and Technology (No. 14ycxjj0121).

The critical role of point defects in improving the specific capacitance of δ-MnO 2 nanosheets

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gao, Peng; Metz, Peter; Hey, Trevyn

3D porous nanostructures built from 2D δ-MnO 2 nanosheets are an environmentally friendly and industrially scalable class of supercapacitor electrode material. While both the electrochemistry and defects of this material have been studied, the role of defects in improving the energy storage density of these materials has not been addressed. In this work, δ-MnO 2 nanosheet assemblies with 150 m 2 g -1 specific surface area are prepared by exfoliation of crystalline K xMnO 2 and subsequent reassembly. Equilibration at different pH introduces intentional Mn vacancies into the nanosheets, increasing pseudocapacitance to over 300 F g -1, reducing charge transfermore » resistance as low as 3 Ω, and providing a 50% improvement in cycling stability. X-ray absorption spectroscopy and high-energy X-ray scattering demonstrate a correlation between the defect content and the improved electrochemical performance. The results show that Mn vacancies provide ion intercalation sites which concurrently improve specific capacitance, charge transfer resistance and cycling stability.« less

Line defects in graphene: How doping affects the electronic and mechanical properties

NASA Astrophysics Data System (ADS)

Berger, Daniel; Ratsch, Christian

2016-06-01

Graphene and carbon nanotubes have extraordinary mechanical and electronic properties. Intrinsic line defects such as local nonhexagonal reconstructions or grain boundaries, however, significantly reduce the tensile strength, but feature exciting electronic properties. Here, we address the properties of line defects in graphene from first principles on the level of full-potential density-functional theory, and assess doping as one strategy to strengthen such materials. We carefully disentangle the global and local effect of doping by comparing results from the virtual crystal approximation with those from local substitution of chemical species, in order to gain a detailed understanding of the breaking and stabilization mechanisms. We find that doping primarily affects the occupation of the frontier orbitals. Occupation through n -type doping or local substitution with nitrogen increases the ultimate tensile strength significantly. In particular, it can stabilize the defects beyond the ultimate tensile strength of the pristine material. We therefore propose this as a key strategy to strengthen graphenic materials. Furthermore, we find that doping and/or applying external stress lead to tunable and technologically interesting metal/semiconductor transitions.

Critical current density and mechanism of vortex pinning in K xFe 2-ySe₂ doped with S

DOE PAGES

Lei, Hechang; Petrovic, C.

2011-08-15

We report the critical current density J c in K xFe 2-ySe 2-zS z crystals. The J c can be enhanced significantly with optimal S doping (z=0.99). For K 0.70(7)Fe 1.55(7)Se 1.01(2)S 0.99(2), the weak fishtail effect is found for H II c. The normalized vortex pinning forces follow the scaling law with a maximum position at 0.41 of the reduced magnetic field. These results demonstrate that the small size normal point defects dominate the vortex pinning mechanism.

Study of defects in an electroresistive Au/La2/3Sr1/3MnO3/SrTiO3(001) heterostructure by positron annihilation

NASA Astrophysics Data System (ADS)

Ferragut, R.; Dupaquier, A.; Brivio, S.; Bertacco, R.; Egger, W.

2011-09-01

Defects in an ultrathin Au/La2/3Sr1/3MnO3/SrTiO3 (Au/LSMO/STO) heterostructure displaying electroresistive behavior were studied using variable energy positron annihilation spectroscopy. Vacancy-like defects were found to be the dominant positron traps in the LSMO and STO thin perovskite oxides with a number density >1017 cm-3 and 2 × 1017 cm-3 in the STO substrate. High defect density was revealed by strong positron trapping at the Au/LSMO interface. Oxygen deficiency in LSMO would be the main source of these traps. Besides, a low density of sub-nano voids of ˜6 Å was found in the substrate and in the thin LSMO/STO films.

Convergence of Defect-Correction and Multigrid Iterations for Inviscid Flows

NASA Technical Reports Server (NTRS)

Diskin, Boris; Thomas, James L.

2011-01-01

Convergence of multigrid and defect-correction iterations is comprehensively studied within different incompressible and compressible inviscid regimes on high-density grids. Good smoothing properties of the defect-correction relaxation have been shown using both a modified Fourier analysis and a more general idealized-coarse-grid analysis. Single-grid defect correction alone has some slowly converging iterations on grids of medium density. The convergence is especially slow for near-sonic flows and for very low compressible Mach numbers. Additionally, the fast asymptotic convergence seen on medium density grids deteriorates on high-density grids. Certain downstream-boundary modes are very slowly damped on high-density grids. Multigrid scheme accelerates convergence of the slow defect-correction iterations to the extent determined by the coarse-grid correction. The two-level asymptotic convergence rates are stable and significantly below one in most of the regions but slow convergence is noted for near-sonic and very low-Mach compressible flows. Multigrid solver has been applied to the NACA 0012 airfoil and to different flow regimes, such as near-tangency and stagnation. Certain convergence difficulties have been encountered within stagnation regions. Nonetheless, for the airfoil flow, with a sharp trailing-edge, residuals were fast converging for a subcritical flow on a sequence of grids. For supercritical flow, residuals converged slower on some intermediate grids than on the finest grid or the two coarsest grids.

Mechanistic Studies of Superplasticity of Structural Ceramics

DTIC Science & Technology

1992-02-01

green compact, with a higher density and and most of Ine heavier transition-metal fewer defects and agglomerates, has a cations of the third row, is very...between 60% to 65% of the theoretical defects is merely one which mediates the above solid "elec- density. Samples of 2Y-TZP and other TZPs were prepared...trolyte," although any tendency toward binding between similarly, except for a smaller dopant concentration ot 0.6% point defects and dopants to form

Theory of Positron Annihilation in Helium-Filled Bubbles in Plutonium

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sterne, P A; Pask, J E

2003-02-13

Positron annihilation lifetime spectroscopy is a sensitive probe of vacancies and voids in materials. This non-destructive measurement technique can identify the presence of specific defects in materials at the part-per-million level. Recent experiments by Asoka-Kumar et al. have identified two lifetime components in aged plutonium samples--a dominant lifetime component of around 182 ps and a longer lifetime component of around 350-400ps. This second component appears to increase with the age of the sample, and accounts for only about 5 percent of the total intensity in 35 year-old plutonium samples. First-principles calculations of positron lifetimes are now used extensively to guidemore » the interpretation of positron lifetime data. At Livermore, we have developed a first-principles finite-element-based method for calculating positron lifetimes for defects in metals. This method is capable of treating system cell sizes of several thousand atoms, allowing us to model defects in plutonium ranging in size from a mono-vacancy to helium-filled bubbles of over 1 nm in diameter. In order to identify the defects that account for the observed lifetime values, we have performed positron lifetime calculations for a set of vacancies, vacancy clusters, and helium-filled vacancy clusters in delta-plutonium. The calculations produced values of 143ps for defect-free delta-Pu and 255ps for a mono-vacancy in Pu, both of which are inconsistent with the dominant experimental lifetime component of 182ps. Larger vacancy clusters have even longer lifetimes. The observed positron lifetime is significantly shorter than the calculated lifetimes for mono-vacancies and larger vacancy clusters, indicating that open vacancy clusters are not the dominant defect in the aged plutonium samples. When helium atoms are introduced into the vacancy cluster, the positron lifetime is reduced due to the increased density of electrons available for annihilation. For a mono-vacancy in Pu containing one helium atom, the calculated lifetime is 190 ps, while a di-vacancy containing two helium atoms has a positron lifetime of 205 ps. In general, increasing the helium density in a vacancy cluster or He-filled bubble reduces the positron lifetime, so that the same lifetime value can arise fi-om a range of vacancy cluster sizes with different helium densities. In order to understand the variation of positron lifetime with vacancy cluster size and helium density in the defect, we have performed over 60 positron lifetime calculations with vacancy cluster sizes ranging from 1 to 55 vacancies and helium densities ranging fi-om zero to five helium atoms per vacancy. The results indicate that the experimental lifetime of 182 ps is consistent with the theoretical value of 190 ps for a mono-vacancy with a single helium atom, but that slightly better agreement is obtained for larger clusters of 6 or more vacancies containing 2-3 helium atoms per vacancy. For larger vacancy clusters with diameters of about 3-5 nm or more, the annihilation with helium electrons dominates the positron annihilation rate; the observed lifetime of 180ps is then consistent with a helium concentration in the range of 3 to 3.5 Hehacancy, setting an upper bound on the helium concentration in the vacancy clusters. In practice, the single lifetime component is most probably associated with a family of helium-filled bubbles rather than with a specific unique defect size. The longer 350-400ps lifetime component is consistent with a relatively narrow range of defect sizes and He concentration. At zero He concentration, the lifetime values are matched by small vacancy clusters containing 6-12 vacancies. With increasing vacancy cluster size, a small amount of He is required to keep the lifetime in the 350-400 ps range, until the value saturates for larger helium bubbles of more than 50 vacancies (bubble diameter > 1.3 nm) at a helium concentration close to 1 He/vacancy. These results, taken together with the experimental data, indicate that the features observed in TEM data by Schwartz et al are not voids, but are in fact helium-filled bubbles with a helium pressure of around 2-3 helium atoms per vacancy, depending on the bubble size. This is consistent with the conclusions of recently developed models of He-bubble growth in aged plutonium.« less

Selection and Characterization of Dunaliella salina Mutants Defective in Haloadaptation 1

PubMed Central

Chitlaru, Edith; Pick, Uri

1989-01-01

A technique for selection of Dunaliella mutants defective in their capacity to recover from osmotic shocks has been developed. The selection is based on physical separation of mutants on density gradients. This technique takes advantage of the fact that Dunaliella cells, when exposed to osmotic shocks, initially change volume and density due to water gain or loss and subsequently recover their volume and density by readjusting their intracellular glycerol. Eight mutants that do not recover their original density following hyperosmotic shocks have been isolated. The mutants grow similar to wild type cells in 1 molar NaCl, and recover like the wild type from hypotonic shocks but are defective in recovering from hypertonic shocks. A partial characterization of one of the mutants is described. Images Figure 1 PMID:16667101

Enhanced optoelectronic quality of perovskite thin films with hypophosphorous acid for planar heterojunction solar cells

PubMed Central

Zhang, Wei; Pathak, Sandeep; Sakai, Nobuya; Stergiopoulos, Thomas; Nayak, Pabitra K.; Noel, Nakita K.; Haghighirad, Amir A.; Burlakov, Victor M.; deQuilettes, Dane W.; Sadhanala, Aditya; Li, Wenzhe; Wang, Liduo; Ginger, David S.; Friend, Richard H.; Snaith, Henry J.

2015-01-01

Solution-processed metal halide perovskite semiconductors, such as CH3NH3PbI3, have exhibited remarkable performance in solar cells, despite having non-negligible density of defect states. A likely candidate is halide vacancies within the perovskite crystals, or the presence of metallic lead, both generated due to the imbalanced I/Pb stoichiometry which could evolve during crystallization. Herein, we show that the addition of hypophosphorous acid (HPA) in the precursor solution can significantly improve the film quality, both electronically and topologically, and enhance the photoluminescence intensity, which leads to more efficient and reproducible photovoltaic devices. We demonstrate that the HPA can reduce the oxidized I2 back into I−, and our results indicate that this facilitates an improved stoichiometry in the perovskite crystal and a reduced density of metallic lead. PMID:26615763

Gold-film coating assisted femtosecond laser fabrication of large-area, uniform periodic surface structures.

PubMed

Feng, Pin; Jiang, Lan; Li, Xin; Rong, Wenlong; Zhang, Kaihu; Cao, Qiang

2015-02-20

A simple, repeatable approach is proposed to fabricate large-area, uniform periodic surface structures by a femtosecond laser. 20 nm gold films are coated on semiconductor surfaces on which large-area, uniform structures are fabricated. In the case study of silicon, cross-links and broken structures of laser induced periodic surface structures (LIPSSs) are significantly reduced on Au-coated silicon. The good consistency between the scanning lines facilitates the formation of large-area, uniform LIPSSs. The diffusion of hot electrons in the Au films increases the interfacial carrier densities, which significantly enhances interfacial electron-phonon coupling. High and uniform electron density suppresses the influence of defects on the silicon and further makes the coupling field more uniform and thus reduces the impact of laser energy fluctuations, which homogenizes and stabilizes large-area LIPSSs.

NO-sensing performance of vacancy defective monolayer MoS2 predicted by density function theory

NASA Astrophysics Data System (ADS)

Li, Feifei; Shi, Changmin

2018-03-01

Using density functional theory (DFT), we predict the NO-sensing performance of monolayer MoS2 (MoS2-MLs) with and without MoS3-vacancy/S-vacancy defects. Our theoretical results demonstrate that MoS3- and S-vacancy defective MoS2-MLs show stronger chemisorption and greater electron transfer effects than pure MoS2-MLs. The charge transfer analysis showed pure and defective MoS2-MLs all act as donors. Both MoS3-vacancy and S-vacancy defects induce dramatic changes of electronic properties of MoS2-MLs, which have direct relationship with gas sensing performance. In addition, S-vacancy defect leads to more electrons transfer to NO molecule than MoS3-vacancy defect. The H2O molecule urges more electrons transfer from MoS3- or S-vacancy defective MoS2-MLs to NO molecule. We believe that this calculation results will provide some information for future experiment.

Effects of Vacancy Cluster Defects on Electrical and Thermodynamic Properties of Silicon Crystals

PubMed Central

Huang, Pei-Hsing; Lu, Chi-Ming

2014-01-01

A first-principle plane-wave pseudopotential method based on the density function theory (DFT) was employed to investigate the effects of vacancy cluster (VC) defects on the band structure and thermoelectric properties of silicon (Si) crystals. Simulation results showed that various VC defects changed the energy band and localized electron density distribution of Si crystals and caused the band gap to decrease with increasing VC size. The results can be ascribed to the formation of a defect level produced by the dangling bonds, floating bonds, or high-strain atoms surrounding the VC defects. The appearance of imaginary frequencies in the phonon spectrum of defective Si crystals indicates that the defect-region structure is dynamically unstable and demonstrates phase changes. The phonon dispersion relation and phonon density of state were also investigated using density functional perturbation theory. The obtained Debye temperature (θ D) for a perfect Si crystal had a minimum value of 448 K at T = 42 K and a maximum value of 671 K at the high-temperature limit, which is consistent with the experimental results reported by Flubacher. Moreover, the Debye temperature decreased with increases in the VC size. VC defects had minimal effects on the heat capacity (C v) value when temperatures were below 150 K. As the temperature was higher than 150 K, the heat capacity gradually increased with increasing temperature until it achieved a constant value of 11.8 cal/cell·K. The heat capacity significantly decreased as the VC size increased. For a 2 × 2 × 2 superlattice Si crystal containing a hexagonal ring VC (HRVC10), the heat capacity decreased by approximately 17%. PMID:24526923

Reduction of Crosshatch Roughness and Threading Dislocation Density in Metamorphic GaInP Buffers and GaInAs Solar Cells

DOE Office of Scientific and Technical Information (OSTI.GOV)

France, R. M.; Geisz, J. F.; Steiner, M. A.

Surface crosshatch roughness typically develops during the growth of lattice-mismatched compositionally graded buffers and can limit misfit dislocation glide. In this study, the crosshatch roughness during growth of a compressive GaInP/GaAs graded buffer is reduced by increasing the phosphine partial pressure throughout the metamorphic growth. Changes in the average misfit dislocation length are qualitatively determined by characterizing the threading defect density and residual strain. The decrease of crosshatch roughness leads to an increase in the average misfit dislocation glide length, indicating that the surface roughness is limiting dislocation glide. Growth rate is also analyzed as a method to reduce surfacemore » crosshatch roughness and increase glide length, but has a more complicated relationship with glide kinetics. Using knowledge gained from these experiments, high quality inverted GaInAs 1 eV solar cells are grown on a GaInP compositionally graded buffer with reduced roughness and threading dislocation density. The open circuit voltage is only 0.38 V lower than the bandgap potential at a short circuit current density of 15 mA/cm{sup 2}, suggesting that there is very little loss due to the lattice mismatch.« less

Reduced graphene oxide supported gold nanoparticles for electrocatalytic reduction of carbon dioxide

NASA Astrophysics Data System (ADS)

Saquib, Mohammad; Halder, Aditi

2018-02-01

Electrochemical reduction of carbon dioxide is one of the methods which have the capability to recycle CO2 into valuable products for energy and industrial applications. This research article describes about a new electrocatalyst "reduced graphene oxide supported gold nanoparticles" for selective electrochemical conversion of carbon dioxide to carbon monoxide. The main aim for conversion of CO2 to CO lies in the fact that the latter is an important component of syn gas (a mixture of hydrogen and carbon monoxide), which is then converted into liquid fuel via well-known industrial process called Fischer-Tropsch process. In this work, we have synthesized different composites of the gold nanoparticles supported on defective reduced graphene oxide to evaluate the catalytic activity of reduced graphene oxide (RGO)-supported gold nanoparticles and the role of defective RGO support towards the electrochemical reduction of CO2. Electrochemical and impedance measurements demonstrate that higher concentration of gold nanoparticles on the graphene support led to remarkable decrease in the onset potential of 240 mV and increase in the current density for CO2 reduction. Lower impedance and Tafel slope values also clearly support our findings for the better performance of RGOAu than bare Au for CO2 reduction.

Counting defects in an instantaneous quench.

PubMed

Ibaceta, D; Calzetta, E

1999-09-01

We consider the formation of defects in a nonequilibrium second-order phase transition induced by an instantaneous quench to zero temperature in a type II superconductor. We perform a full nonlinear simulation where we follow the evolution in time of the local order parameter field. We determine how far into the phase transition theoretical estimates of the defect density based on the Gaussian approximation yield a reliable prediction for the actual density. We also characterize quantitatively some aspects of the out of equilibrium phase transition.

Numerical study of metal oxide hetero-junction solar cells with defects and interface states

NASA Astrophysics Data System (ADS)

Zhu, Le; Shao, Guosheng; Luo, J. K.

2013-05-01

Further to our previous work on ideal metal oxide (MO) hetero-junction solar cells, a systematic simulation has been carried out to investigate the effects of defects and interface states on the cells. Two structures of the window/absorber (WA) and window/absorber/voltage-enhancer (WAV) were modelled with defect concentration, defect energy level, interface state (ISt) density and ISt energy level as parameters. The simulation showed that the defects in the window layer and the voltage-enhancer layer have very limited effects on the performance of the cells, but those in the absorption layer have profound effects on the cell performance. The interface states at the W/A interface have a limited effect on the performance even for a density up to 1013 cm-2, while those at the A/V interface cause the solar cell to deteriorate severely even at a low density of lower than 1 × 1011 cm-2. It also showed that the back surface field (BSF) induced by band gap off-set in the WAV structure loses its function when defects with a modest concentration exist in the absorption layer and does not improve the open voltage at all.

Transforming Growth Factor-β1 Accelerates Resorption of a Calcium Carbonate Biomaterial in Periodontal Defects.

PubMed

Koo, Ki-Tae; Susin, Cristiano; Wikesjö, Ulf M E; Choi, Seong-Ho; Kim, Chong-Kwan

2007-04-01

In a previous study, recombinant human transforming growth factor-beta1 (rhTGF-β 1 ) in a calcium carbonate carrier was implanted into critical-size, supraalveolar periodontal defects under conditions for guided tissue regeneration (GTR) to study whether rhTGF-β 1 would enhance or accelerate periodontal regeneration. The results showed minimal benefits of rhTGF-β 1 , and a clear account for this could not be offered. One potential cause may be that the rhTGF-β 1 formulation was biologically inactive. Several growth or differentiation factors have been suggested to accelerate degradation of biomaterials used as carriers. The objective of this study was to evaluate possible activity of rhTGF-β 1 on biodegradation of the calcium carbonate carrier. rhTGF-β 1 in a putty-formulated particulate calcium carbonate carrier was implanted into critical-size, supraalveolar periodontal defects under conditions for GTR in five beagle dogs. Contralateral defects received the calcium carbonate carrier combined with GTR without rhTGF-β 1 (control). The animals were euthanized at week 4 post-surgery and block biopsies of the defect sites were collected for histologic and histometric analysis. Radiographs were obtained at defect creation and weeks 2 and 4 after defect creation. No statistically significant differences were observed in new bone formation (bone height and area) among the treatments. However, total residual carrier was significantly reduced in sites receiving rhTGF-β 1 compared to control (P = 0.04). Similarly, carrier density was considerably reduced in sites receiving rhTGF-β 1 compared to control; the difference was borderline statistically significant (P = 0.06). Within the limitations of the study, it may be concluded that rhTGF-β 1 accelerates biodegradation of a particulate calcium carbonate biomaterial, indicating a biologic activity of the rhTGF-β 1 formulation apparently not encompassing enhanced or accelerated periodontal regeneration. © 2007 American Academy of Periodontology.

Transforming growth factor-beta1 accelerates resorption of a calcium carbonate biomaterial in periodontal defects.

PubMed

Koo, Ki-Tae; Susin, Cristiano; Wikesjö, Ulf M E; Choi, Seong-Ho; Kim, Chong-Kwan

2007-04-01

In a previous study, recombinant human transforming growth factor-beta1 (rhTGF-beta(1)) in a calcium carbonate carrier was implanted into critical-size, supraalveolar periodontal defects under conditions for guided tissue regeneration (GTR) to study whether rhTGF-beta(1) would enhance or accelerate periodontal regeneration. The results showed minimal benefits of rhTGF-beta(1), and a clear account for this could not be offered. One potential cause may be that the rhTGF-beta(1) formulation was biologically inactive. Several growth or differentiation factors have been suggested to accelerate degradation of biomaterials used as carriers. The objective of this study was to evaluate possible activity of rhTGF-beta(1) on biodegradation of the calcium carbonate carrier. rhTGF-beta(1) in a putty-formulated particulate calcium carbonate carrier was implanted into critical-size, supraalveolar periodontal defects under conditions for GTR in five beagle dogs. Contralateral defects received the calcium carbonate carrier combined with GTR without rhTGF-beta(1) (control). The animals were euthanized at week 4 post-surgery and block biopsies of the defect sites were collected for histologic and histometric analysis. Radiographs were obtained at defect creation and weeks 2 and 4 after defect creation. No statistically significant differences were observed in new bone formation (bone height and area) among the treatments. However, total residual carrier was significantly reduced in sites receiving rhTGF-beta(1) compared to control (P = 0.04). Similarly, carrier density was considerably reduced in sites receiving rhTGF-beta(1) compared to control; the difference was borderline statistically significant (P = 0.06). Within the limitations of the study, it may be concluded that rhTGF-beta(1) accelerates biodegradation of a particulate calcium carbonate biomaterial, indicating a biologic activity of the rhTGF-beta(1) formulation apparently not encompassing enhanced or accelerated periodontal regeneration.

Defect formation energy in pyrochlore: the effect of crystal size

NASA Astrophysics Data System (ADS)

Wang, Jianwei; Ewing, Rodney C.; Becker, Udo

2014-09-01

Defect formation energies of point defects of two pyrochlores Gd2Ti2O7 and Gd2Zr2O7 as a function of crystal size were calculated. Density functional theory with plane-wave basis sets and the projector-augmented wave method were used in the calculations. The results show that the defect formation energies of the two pyrochlores diverge as the size decreases to the nanometer range. For Gd2Ti2O7 pyrochlore, the defect formation energy is higher at nanometers with respect to that of the bulk, while it is lower for Gd2Zr2O7. The lowest defect formation energy for Gd2Zr2O7 is found at 15-20 Å. The different behaviors of the defect formation energies as a function of crystal size are caused by different structural adjustments around the defects as the size decreases. For both pyrochlore compositions at large sizes, the defect structures are similar to those of the bulk. As the size decreases, for Gd2Ti2O7, additional structure distortions appear at the surfaces, which cause the defect formation energy to increase. For Gd2Zr2O7, additional oxygen Frenkel pair defects are introduced, which reduce the defect formation energy. As the size further decreases, increased structure distortions occur at the surfaces, which cause the defect formation energy to increase. Based on a hypothesis that correlates the energetics of defect formation and radiation response for complex oxides, the calculated results suggest that at nanometer range Gd2Ti2O7 pyrochlore is expected to have a lower radiation tolerance, and those of Gd2Zr2O7 pyrochlore to have a higher radiation tolerance. The highest radiation tolerance for Gd2Zr2O7 pyrochlore is expected to be found at ˜2 nanometers.

Effects of collision cascade density on radiation defect dynamics in 3C-SiC

PubMed Central

Bayu Aji, L. B.; Wallace, J. B.; Kucheyev, S. O.

2017-01-01

Effects of the collision cascade density on radiation damage in SiC remain poorly understood. Here, we study damage buildup and defect interaction dynamics in 3C-SiC bombarded at 100 °C with either continuous or pulsed beams of 500 keV Ne, Ar, Kr, or Xe ions. We find that bombardment with heavier ions, which create denser collision cascades, results in a decrease in the dynamic annealing efficiency and an increase in both the amorphization cross-section constant and the time constant of dynamic annealing. The cascade density behavior of these parameters is non-linear and appears to be uncorrelated. These results demonstrate clearly (and quantitatively) an important role of the collision cascade density in dynamic radiation defect processes in 3C-SiC. PMID:28304397

Effects of collision cascade density on radiation defect dynamics in 3C-SiC

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bayu Aji, L. B.; Wallace, J. B.; Kucheyev, S. O.

Effects of the collision cascade density on radiation damage in SiC remain poorly understood. We study damage buildup and defect interaction dynamics in 3C-SiC bombarded at 100 °C with either continuous or pulsed beams of 500 keV Ne, Ar, Kr, or Xe ions. Here, we find that bombardment with heavier ions, which create denser collision cascades, results in a decrease in the dynamic annealing efficiency and an increase in both the amorphization cross-section constant and the time constant of dynamic annealing. The cascade density behavior of these parameters is non-linear and appears to be uncorrelated. Our results demonstrate clearly (andmore » quantitatively) an important role of the collision cascade density in dynamic radiation defect processes in 3C-SiC.« less

Effects of collision cascade density on radiation defect dynamics in 3C-SiC

DOE PAGES

Bayu Aji, L. B.; Wallace, J. B.; Kucheyev, S. O.

2017-03-17

Effects of the collision cascade density on radiation damage in SiC remain poorly understood. We study damage buildup and defect interaction dynamics in 3C-SiC bombarded at 100 °C with either continuous or pulsed beams of 500 keV Ne, Ar, Kr, or Xe ions. Here, we find that bombardment with heavier ions, which create denser collision cascades, results in a decrease in the dynamic annealing efficiency and an increase in both the amorphization cross-section constant and the time constant of dynamic annealing. The cascade density behavior of these parameters is non-linear and appears to be uncorrelated. Our results demonstrate clearly (andmore » quantitatively) an important role of the collision cascade density in dynamic radiation defect processes in 3C-SiC.« less

HgCdTe Growth on 6 cm × 6 cm CdZnTe Substrates for Large-Format Dual-Band Infrared Focal-Plane Arrays

NASA Astrophysics Data System (ADS)

Reddy, M.; Peterson, J. M.; Lofgreen, D. D.; Vang, T.; Patten, E. A.; Radford, W. A.; Johnson, S. M.

2010-07-01

This paper describes molecular-beam epitaxy growth of mid-wavelength infrared (MWIR) and long-wavelength infrared (LWIR) dual-band device structures on large-area (6 cm × 6 cm) CdZnTe substrates. Wafer-level composition and defect mapping techniques were used to investigate the limiting mechanisms in improving the cutoff wavelength ( λ c) uniformity and reducing the defect density. Structural quality of epitaxial layers was monitored using etch pit density (EPD) measurements at various depths in the epitaxial layers. Finally, 640 × 480, 20- μm-pixel-pitch dual-band focal-plane arrays (FPAs) were fabricated to demonstrate the overall maturity of growth and fabrication processes of epitaxial layers. The MWIR/LWIR dual-band layers, at optimized growth conditions, show a λ c variation of ±0.15 μm across a 6 cm × 6 cm CdZnTe substrate, a uniform low macrodefect density with an average of 1000 cm-2, and an average EPD of 1.5 × 105 cm-2. FPAs fabricated using these layers show band 1 (MWIR) noise equivalent temperature difference (NETD) operability of 99.94% and band 2 (LWIR) NETD operability of 99.2%, which are among the highest reported to date.

Strong Photoluminescence Enhancement of Silicon Oxycarbide through Defect Engineering

PubMed Central

Ford, Brian; Tabassum, Natasha; Nikas, Vasileios; Gallis, Spyros

2017-01-01

The following study focuses on the photoluminescence (PL) enhancement of chemically synthesized silicon oxycarbide (SiCxOy) thin films and nanowires through defect engineering via post-deposition passivation treatments. SiCxOy materials were deposited via thermal chemical vapor deposition (TCVD), and exhibit strong white light emission at room-temperature. Post-deposition passivation treatments were carried out using oxygen, nitrogen, and forming gas (FG, 5% H2, 95% N2) ambients, modifying the observed white light emission. The observed white luminescence was found to be inversely related to the carbonyl (C=O) bond density present in the films. The peak-to-peak PL was enhanced ~18 and ~17 times for, respectively, the two SiCxOy matrices, oxygen-rich and carbon-rich SiCxOy, via post-deposition passivations. Through a combinational and systematic Fourier transform infrared spectroscopy (FTIR) and PL study, it was revealed that proper tailoring of the passivations reduces the carbonyl bond density by a factor of ~2.2, corresponding to a PL enhancement of ~50 times. Furthermore, the temperature-dependent and temperature-dependent time resolved PL (TDPL and TD-TRPL) behaviors of the nitrogen and forming gas passivated SiCxOy thin films were investigated to acquire further insight into the ramifications of the passivation on the carbonyl/dangling bond density and PL yield. PMID:28772802

Enhanced oxidation resistance of active nanostructures via dynamic size effect

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Yun; Yang, Fan; Zhang, Yi

A major challenge limiting the practical applications of nanomaterials is that the activities of nanostructures (NSs) increase with reduced size, often sacrificing their stability in the chemical environment. Under oxidative conditions, NSs with smaller sizes and higher defect densities are commonly expected to oxidize more easily, since high-concentration defects can facilitate oxidation by enhancing the reactivity with O 2 and providing a fast channel for oxygen incorporation. Here, using FeO NSs as an example, we show to the contrary, that reducing the size of active NSs can drastically increase their oxidation resistance. A maximum oxidation resistance is found for FeOmore » NSs with dimensions below 3.2 nm. Rather than being determined by the structure or electronic properties of active sites, the enhanced oxidation resistance originates from the size-dependent structural dynamics of FeO NSs in O 2. We find this dynamic size effect to govern the chemical properties of active NSs.« less

Calvarial cleidocraniodysplasia-like defects with ENU-induced Nell-1 deficiency.

PubMed

Zhang, Xinli; Ting, Kang; Pathmanathan, Dharmini; Ko, Theodore; Chen, Weiwei; Chen, Feng; Lee, Haofu; James, Aaron W; Siu, Ronald K; Shen, Jia; Culiat, Cymbeline T; Soo, Chia

2012-01-01

Nell-1, first identified by its overexpression in synostotic cranial sutures, is a novel osteoinductive growth and differentiation factor. To further define Nell-1's role in craniofacial patterning, we characterized defects of the ENU-induced Nell-1-deficient (END) mice, focusing on both intramembranous and endochondral cranial bones. Results showed that calvarial bones of neonatal END mice were reduced in thickness and density, with a phenotype resembling calvarial cleidocraniodysplasia. In addition, a global reduction in osteoblast markers was observed, including reductions in Runx2, alkaline phosphatase, and osteocalcin. Remarkably, detailed analysis of endochondral bones showed dysplasia as well. The chondrocranium in the END mouse showed enrichment for early, proliferating Sox9⁺ chondrocytes, whereas in contrast markers of chondrocytes maturation were reduced. These data suggest that Nell-1 is an important growth factor for regulation of osteochondral differentiation, by regulating both Runx2 and Sox9 expression within the calvarium. In summary, Nell-1 is required for normal craniofacial membranous and endochondral skeletal development.

Chemically-modified graphenes for oxidation of DNA bases: analytical parameters.

PubMed

Goh, Madeline Shuhua; Bonanni, Alessandra; Ambrosi, Adriano; Sofer, Zdeněk; Pumera, Martin

2011-11-21

We studied the electroanalytical performances of chemically-modified graphenes (CMGs) containing different defect densities and amounts of oxygen-containing groups, namely graphite oxide (GPO), graphene oxide (GO), thermally reduced graphene oxide (TR-GO) and electrochemically reduced graphene oxide (ER-GO) by comparing the sensitivity, selectivity, linearity and repeatability towards the oxidation of DNA bases. We have observed that for differential pulse voltammetric (DPV) detection of adenine and cytosine, all CMGs showed enhanced sensitivity to oxidation, while for guanine and thymine, ER-GO and TR-GO exhibited much improved sensitivity over bare glassy carbon (GC) as well as over GPO and GO. There is also significant selectivity enhancement when using GPO for adenine and TR-GO for thymine. Our results have uncovered that the differences in surface functionalities, structure and defects of various CMGs largely influence their electrochemical behaviour in detecting the oxidation of DNA bases. The findings in this report will provide a useful guide for the future development of label-free electrochemical devices for DNA analysis.

Enhanced oxidation resistance of active nanostructures via dynamic size effect

DOE PAGES

Liu, Yun; Yang, Fan; Zhang, Yi; ...

2017-02-22

A major challenge limiting the practical applications of nanomaterials is that the activities of nanostructures (NSs) increase with reduced size, often sacrificing their stability in the chemical environment. Under oxidative conditions, NSs with smaller sizes and higher defect densities are commonly expected to oxidize more easily, since high-concentration defects can facilitate oxidation by enhancing the reactivity with O 2 and providing a fast channel for oxygen incorporation. Here, using FeO NSs as an example, we show to the contrary, that reducing the size of active NSs can drastically increase their oxidation resistance. A maximum oxidation resistance is found for FeOmore » NSs with dimensions below 3.2 nm. Rather than being determined by the structure or electronic properties of active sites, the enhanced oxidation resistance originates from the size-dependent structural dynamics of FeO NSs in O 2. We find this dynamic size effect to govern the chemical properties of active NSs.« less

Lipoprotein lipase regulates hematopoietic stem progenitor cell maintenance through DHA supply.

PubMed

Liu, Chao; Han, Tianxu; Stachura, David L; Wang, Huawei; Vaisman, Boris L; Kim, Jungsu; Klemke, Richard L; Remaley, Alan T; Rana, Tariq M; Traver, David; Miller, Yury I

2018-04-03

Lipoprotein lipase (LPL) mediates hydrolysis of triglycerides (TGs) to supply free fatty acids (FFAs) to tissues. Here, we show that LPL activity is also required for hematopoietic stem progenitor cell (HSPC) maintenance. Knockout of Lpl or its obligatory cofactor Apoc2 results in significantly reduced HSPC expansion during definitive hematopoiesis in zebrafish. A human APOC2 mimetic peptide or the human very low-density lipoprotein, which carries APOC2, rescues the phenotype in apoc2 but not in lpl mutant zebrafish. Creating parabiotic apoc2 and lpl mutant zebrafish rescues the hematopoietic defect in both. Docosahexaenoic acid (DHA) is identified as an important factor in HSPC expansion. FFA-DHA, but not TG-DHA, rescues the HSPC defects in apoc2 and lpl mutant zebrafish. Reduced blood cell counts are also observed in Apoc2 mutant mice at the time of weaning. These results indicate that LPL-mediated release of the essential fatty acid DHA regulates HSPC expansion and definitive hematopoiesis.

Time-dependent broken-symmetry density functional theory simulation of the optical response of entangled paramagnetic defects: Color centers in lithium fluoride

NASA Astrophysics Data System (ADS)

Janesko, Benjamin G.

2018-02-01

Parameter-free atomistic simulations of entangled solid-state paramagnetic defects may aid in the rational design of devices for quantum information science. This work applies time-dependent density functional theory (TDDFT) embedded-cluster simulations to a prototype entangled-defect system, namely two adjacent singlet-coupled F color centers in lithium fluoride. TDDFT calculations accurately reproduce the experimental visible absorption of both isolated and coupled F centers. The most accurate results are obtained by combining spin symmetry breaking to simulate strong correlation, a large fraction of exact (Hartree-Fock-like) exchange to minimize the defect electrons' self-interaction error, and a standard semilocal approximation for dynamical correlations between the defect electrons and the surrounding ionic lattice. These results motivate application of two-reference correlated ab initio approximations to the M-center, and application of TDDFT in parameter-free simulations of more complex entangled paramagnetic defect architectures.

GaN and ZnO nanostructures

NASA Astrophysics Data System (ADS)

Fündling, Sönke; Sökmen, Ünsal; Behrends, Arne; Al-Suleiman, Mohamed Aid Mansur; Merzsch, Stephan; Li, Shunfeng; Bakin, Andrey; Wehmann, Hergo-Heinrich; Waag, Andreas; Lähnemann, Jonas; Jahn, Uwe; Trampert, Achim; Riechert, Henning

2010-07-01

GaN and ZnO are both wide band gap semiconductors with interesting properties concerning optoelectronic and sensor device applications. Due to the lack or the high costs of native substrates, alternatives like sapphire, silicon, or silicon carbide are taken, but the resulting lattice and thermal mismatches lead to increased defect densities which reduce the material quality. In contrast, nanostructures with high aspect ratio have lower defect densities as compared to layers. In this work, we give an overview on our results achieved on both ZnO as well as GaN based nanorods. ZnO nanostructures were grown by a wet chemical approach as well as by VPT on different substrates - even on flexible polymers. To compare the growth results we analyzed the structures by XRD and PL and show possible device applications. The GaN nano- and microstructures were grown by metal organic vapor phase epitaxy either in a self- organized process or by selective area growth for a better control of shape and material composition. Finally we take a look onto possible device applications, presenting our attempts, e.g., to build LEDs based on GaN nanostructures.

Fabrication, phase, microstructure and electrical properties of BNT-doped (Sr,La)TiO3 ceramics

NASA Astrophysics Data System (ADS)

Eaksuwanchai, Preeyakarn; Promsawat, Methee; Jiansirisomboon, Sukanda; Watcharapasorn, Anucha

2014-08-01

This research studied the effects of Bi0.5Na0.5TiO3 (BNT) doping on the phase, density, microstructure and electrical properties of (Sr,La)TiO3 (SLTO) ceramics. Separately calcined SLTO and BNT powders were mixed together to form (1-x)SLTO-xBNT (where x = 0, 0.01, 0.03, 0.05 and 0.07 mol fraction) compounds that were pressed into pellets and then sintered at 1500 °C for 3 h under ambient atmosphere. The relative bulk densities of all the ceramics were greater than 95% their theoretical values which were confirmed by their nearly zero-porosity microstructure. X-ray diffraction patterns indicated complete solid solutions with a cubic structure and a slight lattice contraction when BNT was added. The electrical conductivity was found to decrease with BNT addition, suggesting a reduced number of mobile charges. The dielectric constant also showed limited polarization due to defect dipoles formed by aliovalent ionic substitution of BNT. Further optimization in terms of composition and defect chemistry could lead to a compound suitable for thermoelectric applications.

Nitrotyrosine adsorption on defective graphene: A density functional theory study

NASA Astrophysics Data System (ADS)

Majidi, R.; Karami, A. R.

2015-06-01

We have applied density functional theory to study adsorption of nitrotyrosine on perfect and defective graphene sheets. The graphene sheets with Stone-Wales (SW) defect, pentagon-nonagon (5-9) single vacancy, and pentagon-octagon-pentagon (5-8-5) double vacancy were considered. The calculations of adsorption energy showed that nitrotyrosine presents a more strong interaction with defective graphene rather than with perfect graphene sheet. The order of interaction strength is: SW>5-9>5-8-5>perfect graphene. It is found that the electronic properties of perfect and defective graphene are sensitive to the presence of nitrotyrosine. Hence, graphene sheets can be considered as a good sensor for detection of nitrotyrosine molecule which is observed in connection with several human disorders, such as Parkinson's and Alzheimer's disease.

Impaired Mitochondrial Dynamics Underlie Axonal Defects in Hereditary Spastic Paraplegias.

PubMed

Denton, Kyle; Mou, Yongchao; Xu, Chong-Chong; Shah, Dhruvi; Chang, Jaerak; Blackstone, Craig; Li, Xue-Jun

2018-05-02

Mechanisms by which long corticospinal axons degenerate in hereditary spastic paraplegia (HSP) are largely unknown. Here, we have generated induced pluripotent stem cells (iPSCs) from patients with two autosomal recessive forms of HSP, SPG15 and SPG48, which are caused by mutations in the ZFYVE26 and AP5Z1 genes encoding proteins in the same complex, the spastizin and AP5Z1 proteins, respectively. In patient iPSC-derived telencephalic glutamatergic and midbrain dopaminergic neurons, neurite number, length and branching are significantly reduced, recapitulating disease-specific phenotypes. We analyzed mitochondrial morphology and noted a significant reduction in both mitochondrial length and their densities within axons of these HSP neurons. Mitochondrial membrane potential was also decreased, confirming functional mitochondrial defects. Notably, mdivi-1, an inhibitor of the mitochondrial fission GTPase DRP1, rescues mitochondrial morphology defects and suppresses the impairment in neurite outgrowth and late-onset apoptosis in HSP neurons. Furthermore, knockdown of these HSP genes causes similar axonal defects, also mitigated by treatment with mdivi-1. Finally, neurite outgrowth defects in SPG15 and SPG48 cortical neurons can be rescued by knocking down DRP1 directly. Thus, abnormal mitochondrial morphology caused by an imbalance of mitochondrial fission and fusion underlies specific axonal defects and serves as a potential therapeutic target for SPG15 and SPG48.

Probing defect states in polycrystalline GaN grown on Si(111) by sub-bandgap laser-excited scanning tunneling spectroscopy

NASA Astrophysics Data System (ADS)

Hsiao, F.-M.; Schnedler, M.; Portz, V.; Huang, Y.-C.; Huang, B.-C.; Shih, M.-C.; Chang, C.-W.; Tu, L.-W.; Eisele, H.; Dunin-Borkowski, R. E.; Ebert, Ph.; Chiu, Y.-P.

2017-01-01

We demonstrate the potential of sub-bandgap laser-excited cross-sectional scanning tunneling microscopy and spectroscopy to investigate the presence of defect states in semiconductors. The characterization method is illustrated on GaN layers grown on Si(111) substrates without intentional buffer layers. According to high-resolution transmission electron microscopy and cathodoluminescence spectroscopy, the GaN layers consist of nanoscale wurtzite and zincblende crystallites with varying crystal orientations and hence contain high defect state densities. In order to discriminate between band-to-band excitation and defect state excitations, we use sub-bandgap laser excitation. We probe a clear increase in the tunnel current at positive sample voltages during sub-bandgap laser illumination for the GaN layer with high defect density, but no effect is found for high quality GaN epitaxial layers. This demonstrates the excitation of free charge carriers at defect states. Thus, sub-bandgap laser-excited scanning tunneling spectroscopy is a powerful complimentary characterization tool for defect states.

Density Functional Calculations of Native Defects in CH 3 NH 3 PbI 3 : Effects of Spin–Orbit Coupling and Self-Interaction Error

DOE PAGES

Du, Mao-Hua

2015-04-02

We know that native point defects play an important role in carrier transport properties of CH3NH3PbI3. However, the nature of many important defects remains controversial due partly to the conflicting results reported by recent density functional theory (DFT) calculations. In this Letter, we show that self-interaction error and the neglect of spin–orbit coupling (SOC) in many previous DFT calculations resulted in incorrect positions of valence and conduction band edges, although their difference, which is the band gap, is in good agreement with the experimental value. Moreover, this problem has led to incorrect predictions of defect-level positions. Hybrid density functional calculations,more » which partially correct the self-interaction error and include the SOC, show that, among native point defects (including vacancies, interstitials, and antisites), only the iodine vacancy and its complexes induce deep electron and hole trapping levels inside of the band gap, acting as nonradiative recombination centers.« less

The effect of leveling coatings on the atomic oxygen durability of solar concentrator surfaces

NASA Technical Reports Server (NTRS)

Degroh, Kim K.; Dever, Therese M.; Quinn, William F.

1990-01-01

Space power systems for Space Station Freedom will be exposed to the harsh environment of low earth orbit (LEO). Neutral atomic oxygen is the major constituent in LEO and has the potential of severely reducing the efficiency of solar dynamic power systems through degradation of the concentrator surfaces. Several transparent dielectric thin films have been found to provide atomic oxygen protection, but atomic oxygen undercutting at inherent defect sites is still a threat to solar dynamic power system survivability. Leveling coatings smooth microscopically rough surfaces, thus eliminating potential defect sites prone to oxidation attack on concentrator surfaces. The ability of leveling coatings to improve the atomic oxygen durability of concentrator surfaces was investigated. The application of a EPO-TEK 377 epoxy leveling coating on a graphite epoxy substrate resulted in an increase in solar specular reflectance, a decrease in the atomic oxygen defect density by an order of magnitude and a corresponding order of magnitude decrease in the percent loss of specular reflectance during atomic oxygen plasma ashing.

A tractable prescription for large-scale free flight expansion of wavefunctions

NASA Astrophysics Data System (ADS)

Deuar, P.

2016-11-01

A numerical recipe is given for obtaining the density image of an initially compact quantum mechanical wavefunction that has expanded by a large but finite factor under free flight. The recipe given avoids the memory storage problems that plague this type of calculation by reducing the problem to the sum of a number of fast Fourier transforms carried out on the relatively small initial lattice. The final expanded state is given exactly on a coarser magnified grid with the same number of points as the initial state. An important application of this technique is the simulation of measured time-of-flight images in ultracold atom experiments, especially when the initial clouds contain superfluid defects. It is shown that such a finite-time expansion, rather than a far-field approximation is essential to correctly predict images of defect-laden clouds, even for long flight times. Examples shown are: an expanding quasicondensate with soliton defects and a matter-wave interferometer in 3D.

Multiscale modeling of thermal conductivity of high burnup structures in UO 2 fuels

DOE PAGES

Bai, Xian -Ming; Tonks, Michael R.; Zhang, Yongfeng; ...

2015-12-22

The high burnup structure forming at the rim region in UO 2 based nuclear fuel pellets has interesting physical properties such as improved thermal conductivity, even though it contains a high density of grain boundaries and micron-size gas bubbles. To understand this counterintuitive phenomenon, mesoscale heat conduction simulations with inputs from atomistic simulations and experiments were conducted to study the thermal conductivities of a small-grain high burnup microstructure and two large-grain unrestructured microstructures. We concluded that the phonon scattering effects caused by small point defects such as dispersed Xe atoms in the grain interior must be included in order tomore » correctly predict the thermal transport properties of these microstructures. In extreme cases, even a small concentration of dispersed Xe atoms such as 10 -5 can result in a lower thermal conductivity in the large-grain unrestructured microstructures than in the small-grain high burnup structure. The high-density grain boundaries in a high burnup structure act as defect sinks and can reduce the concentration of point defects in its grain interior and improve its thermal conductivity in comparison with its large-grain counterparts. Furthermore, an analytical model was developed to describe the thermal conductivity at different concentrations of dispersed Xe, bubble porosities, and grain sizes. Upon calibration, the model is robust and agrees well with independent heat conduction modeling over a wide range of microstructural parameters.« less

Photoelectrochemical etching measurement of defect density in GaN grown by nanoheteroepitaxy

NASA Astrophysics Data System (ADS)

Ferdous, M. S.; Sun, X. Y.; Wang, X.; Fairchild, M. N.; Hersee, S. D.

2006-05-01

The density of dislocations in n-type GaN was measured by photoelectrochemical etching. A 10× reduction in dislocation density was observed compared to planar GaN grown at the same time. Cross-sectional transmission electron microscopy studies indicate that defect reduction is due to the mutual cancellation of dislocations with equal and opposite Burger's vectors. The nanoheteroepitaxy sample exhibited significantly higher photoluminescence intensity and higher electron mobility than the planar reference sample.

Twin defects engineered Pd cocatalyst on C3N4 nanosheets for enhanced photocatalytic performance in CO2 reduction reaction

NASA Astrophysics Data System (ADS)

Lang, Qingqing; Hu, Wenli; Zhou, Penghui; Huang, Tianlong; Zhong, Shuxian; Yang, Lining; Chen, Jianrong; Bai, Song

2017-12-01

Photocatalytic conversion of CO2 to value-added chemicals, a potential route to addressing the depletion of fossil fuels and anthropogenic climate change, is greatly limited by the low-efficient semiconductor photocatalyst. The integration of cocatalyst with light-harvesting semiconductor is a promising approach to enhancing the photocatalytic performance in CO2 reduction reaction. The enhancement is greatly determined by the catalytic active sites on the surface of cocatalyst. Herein, we demonstrate that the photocatalytic performance in the CO2 reduction reaction is greatly promoted by twin defects engineered Pd cocatalyst. In this work, Pd nanoicosahedrons with twin defects were in situ grown on C3N4 nanosheets, which effectively improve the photocatalytic performance in reduction of CO2 to CO and CH4 in comparison with Pd nanotetrahedrons without twin defects. It is proposed that the twin boundary (TB) terminations on the surface of Pd cocatalysts are highly catalytic active sites for CO2 reduction reaction. Based on the proposed mechanism, the photocatalytic activity and selectivity in CO2 reduction were further advanced through reducing the size of Pd icosahedral cocatalyst resulted from the increased surface density of TB terminations. The defect engineering on the surface of cocatalyst represents a novel route in realizing high-performance photocatalytic applications.

Yield enhancement of 3D flash devices through broadband brightfield inspection of the channel hole process module

NASA Astrophysics Data System (ADS)

Lee, Jung-Youl; Seo, Il-Seok; Ma, Seong-Min; Kim, Hyeon-Soo; Kim, Jin-Woong; Kim, DoOh; Cross, Andrew

2013-03-01

The migration to a 3D implementation for NAND flash devices is seen as the leading contender to replace traditional planar NAND architectures. However the strategy of replacing shrinking design rules with greater aspect ratios is not without its own set of challenges. The yield-limiting defect challenges for the planar NAND front end were primarily bridges, protrusions and residues at the bottom of the gates, while the primary challenges for front end 3D NAND is buried particles, voids and bridges in the top, middle and bottom of high aspect ratio structures. Of particular interest are the yield challenges in the channel hole process module and developing an understanding of the contribution of litho and etch defectivity for this challenging new integration scheme. The key defectivity and process challenges in this module are missing, misshapen channel holes or under-etched channel holes as well as reducing noise sources related to other none yield limiting defect types and noise related to the process integration scheme. These challenges are expected to amplify as the memory density increases. In this study we show that a broadband brightfield approach to defect monitoring can be uniquely effective for the channel hole module. This approach is correlated to end-of-line (EOL) Wafer Bin Map for verification of capability.

Direct correlation and strong reduction of native point defects and microwave dielectric loss in air-annealed (Ba,Sr)TiO{sub 3}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zeng, Z. Q.; Podpirka, A.; Kirchoefer, S. W.

2015-05-04

We report on the native defect and microwave properties of 1 μm thick Ba{sub 0.50}Sr{sub 0.50}TiO{sub 3} (BST) films grown on MgO (100) substrates by molecular beam epitaxy (MBE). Depth-resolved cathodoluminescence spectroscopy (DRCLS) showed high densities of native point defects in as-deposited BST films, causing strong subgap emission between 2.0 eV and 3.0 eV due to mixed cation V{sub C} and oxygen Vo vacancies. Post growth air anneals reduce these defects with 2.2, 2.65, and 3.0 eV V{sub O} and 2.4 eV V{sub C} intensities decreasing with increasing anneal temperature and by nearly two orders of magnitude after 950 °C annealing. These low-defect annealed BSTmore » films exhibited high quality microwave properties, including room temperature interdigitated capacitor tunability of 13% under an electric bias of 40 V and tan δ of 0.002 at 10 GHz and 40 V bias. The results provide a feasible route to grow high quality BST films by MBE through post-air annealing guided by DRCLS.« less

Twin defects engineered Pd cocatalyst on C3N4 nanosheets for enhanced photocatalytic performance in CO2 reduction reaction.

PubMed

Lang, Qingqing; Hu, Wenli; Zhou, Penghui; Huang, Tianlong; Zhong, Shuxian; Yang, Lining; Chen, Jianrong; Bai, Song

2017-12-01

Photocatalytic conversion of CO 2 to value-added chemicals, a potential route to addressing the depletion of fossil fuels and anthropogenic climate change, is greatly limited by the low-efficient semiconductor photocatalyst. The integration of cocatalyst with light-harvesting semiconductor is a promising approach to enhancing the photocatalytic performance in CO 2 reduction reaction. The enhancement is greatly determined by the catalytic active sites on the surface of cocatalyst. Herein, we demonstrate that the photocatalytic performance in the CO 2 reduction reaction is greatly promoted by twin defects engineered Pd cocatalyst. In this work, Pd nanoicosahedrons with twin defects were in situ grown on C 3 N 4 nanosheets, which effectively improve the photocatalytic performance in reduction of CO 2 to CO and CH 4 in comparison with Pd nanotetrahedrons without twin defects. It is proposed that the twin boundary (TB) terminations on the surface of Pd cocatalysts are highly catalytic active sites for CO 2 reduction reaction. Based on the proposed mechanism, the photocatalytic activity and selectivity in CO 2 reduction were further advanced through reducing the size of Pd icosahedral cocatalyst resulted from the increased surface density of TB terminations. The defect engineering on the surface of cocatalyst represents a novel route in realizing high-performance photocatalytic applications.

Research support for cadmium telluride crystal growth

NASA Technical Reports Server (NTRS)

Rosenberger, Franz

1995-01-01

The growth of single crystals of zinc selenide was carried out by both closed ampoule physical vapor transport and effusive ampoule physical vapor transport (EAPVT). The latter technique was shown to be a much more efficient method for the seeded growth of zinc selenide, resulting in higher transport rates. Furthermore, EAPVT work on CdTe has shown that growth onto (n 11) seeds is advantageous for obtaining reduced twinning and defect densities in II-VI sphalerite materials.

Microscopic Characterization of Defect Structure in RDX Crystals

DTIC Science & Technology

2013-10-09

of mixtures of nitromethane and silica beads of 1–4 μm and 40 μm, with the smaller beads being more sensitizing than the larger beads (Dattelbaum et...al., 2010). Furthermore, the authors men- tioned that also the number density of hot spots plays a role in sensitizing mixtures of nitromethane and... nitromethane . In Proceedings of 14th International Detonation Symposium, Office of Naval Research. Doherty, R.M., Watt, D.S. & Nock, L. (2006) Reduced

Implementation of ZnO/ZnMgO strained-layer superlattice for ZnO heteroepitaxial growth on sapphire

NASA Astrophysics Data System (ADS)

Petukhov, Vladimir; Bakin, Andrey; Tsiaoussis, Ioannis; Rothman, Johan; Ivanov, Sergey; Stoemenos, John; Waag, Andreas

2011-05-01

The main challenge in fabrication of ZnO-based devices is the absence of reliable p-type material. This is mostly caused by insufficient crystalline quality of the material and not well-enough-developed native point defect control of ZnO. At present high-quality ZnO wafers are still expensive and ZnO heteroepitaxial layers on sapphire are the most reasonable alternative to homoepitaxial layers. But it is still necessary to improve the crystalline quality of the heteroepitaxial layers. One of the approaches to reduce defect density in heteroepitaxial layers is to introduce a strained-layer superlattice (SL) that could stop dislocation propagation from the substrate-layer interface. In the present paper we have employed fifteen periods of a highly strained SL structure. The structure was grown on a conventional double buffer layer comprising of high-temperature MgO/low-temperature ZnO on sapphire. The influence of the SLs on the properties of the heteroepitaxial ZnO layers is investigated. Electrical measurements of the structure with SL revealed very high values of the carrier mobility up to 210 cm2/Vs at room temperature. Structural characterization of the obtained samples showed that the dislocation density in the following ZnO layer was not reduced. The high mobility signal appears to come from the SL structure or the SL/ZnO interface.

Soluble Megalin is Reduced in Cerebrospinal Fluid Samples of Alzheimer's Disease Patients.

PubMed

Spuch, Carlos; Antequera, Desireé; Pascual, Consuelo; Abilleira, Soledad; Blanco, María; Moreno-Carretero, María José; Romero-López, Jesús; Ishida, Tetsuya; Molina, Jose Antonio; Villarejo, Alberto; Bermejo-Pareja, Felix; Carro, Eva

2015-01-01

Megalin or low-density lipoprotein receptor-related protein-2 is a member of the low-density lipoprotein receptor family, which has been linked to Alzheimer's disease (AD) by clearing brain amyloid β-peptide (Aβ) across the blood-cerebrospinal fluid barrier at the choroid plexus. Here, we found a soluble form of megalin secreted from choroid plexus epithelial cells. Soluble megalin levels were also localized in the human cerebrospinal fluid (CSF), being reduced in AD patients. We have also shown that soluble megalin binding to Aβ is decreased in the CSF of AD patients, suggesting that decreased sequestration of Aβ in the CSF could be associated with defective clearance of Aβ and an increase of brain Aβ levels. Thus, therapies, which increase megalin expression, at the choroid plexus and/or enhance circulating soluble megalin hold potential to control brain Aβ-related pathologies in AD.

Soluble Megalin is Reduced in Cerebrospinal Fluid Samples of Alzheimer’s Disease Patients

PubMed Central

Spuch, Carlos; Antequera, Desireé; Pascual, Consuelo; Abilleira, Soledad; Blanco, María; Moreno-Carretero, María José; Romero-López, Jesús; Ishida, Tetsuya; Molina, Jose Antonio; Villarejo, Alberto; Bermejo-Pareja, Felix; Carro, Eva

2015-01-01

Megalin or low-density lipoprotein receptor-related protein-2 is a member of the low-density lipoprotein receptor family, which has been linked to Alzheimer’s disease (AD) by clearing brain amyloid β-peptide (Aβ) across the blood–cerebrospinal fluid barrier at the choroid plexus. Here, we found a soluble form of megalin secreted from choroid plexus epithelial cells. Soluble megalin levels were also localized in the human cerebrospinal fluid (CSF), being reduced in AD patients. We have also shown that soluble megalin binding to Aβ is decreased in the CSF of AD patients, suggesting that decreased sequestration of Aβ in the CSF could be associated with defective clearance of Aβ and an increase of brain Aβ levels. Thus, therapies, which increase megalin expression, at the choroid plexus and/or enhance circulating soluble megalin hold potential to control brain Aβ-related pathologies in AD. PMID:25926771

Quality improvements of ZnxCdyMg1-x-ySe layers grown on InP substrates by a thin ZnCdSe interfacial layer

NASA Astrophysics Data System (ADS)

Zeng, L.; Yang, B. X.; Tamargo, M. C.; Snoeks, E.; Zhao, L.

1998-03-01

The quality of lattice-matched ZnxCdyMg1-x-ySe epitaxial layers grown on (001) InP substrates with a III-V buffer layer has been improved by initially growing a ZnCdSe interfacial layer (50 Å) at low temperature. The widths of double crystal x-ray rocking curves for ZnxCdyMg1-x-ySe epilayers with band gaps as high as 3.05 eV were reduced to about 70 arcsec. The defect density evaluated from etch pit density and plan-view transmission electron microscopy measurements was reduced by two orders of magnitude, to 106-107cm-2. The photoluminescence band edge emission became more symmetric and slightly narrower. It is proposed that an initial two-dimensional growth mode has been achieved by incorporating such a lattice-matched ZnCdSe layer.

Enhanced optoelectronic quality of perovskite thin films with hypophosphorous acid for planar heterojunction solar cells

DOE PAGES

Zhang, Wei; Pathak, Sandeep; Sakai, Nobuya; ...

2015-11-30

Solution-processed metal halide perovskite semiconductors, such as CH 3NH 3PbI 3, have exhibited remarkable performance in solar cells, despite having non-negligible density of defect states. A likely candidate is halide vacancies within the perovskite crystals, or the presence of metallic lead, both generated due to the imbalanced I/Pb stoichiometry which could evolve during crystallization. Herein, we show that the addition of hypophosphorous acid (HPA) in the precursor solution can significantly improve the film quality, both electronically and topologically, and enhance the photoluminescence intensity, which leads to more efficient and reproducible photovoltaic devices. We demonstrate that the HPA can reduce themore » oxidized I2 back into I-, and our results indicate that this facilitates an improved stoichiometry in the perovskite crystal and a reduced density of metallic lead.« less

Microstructure of thermally grown and deposited alumina films probed with positrons

NASA Astrophysics Data System (ADS)

Somieski, Bertram; Hulett, Lester D.; Xu, Jun; Pint, Bruce A.; Tortorelli, Peter F.; Nielsen, Bent; Asoka-Kumar, Palakkal; Suzuki, Ryoichi; Ohdaira, Toshiyuki

1999-03-01

Aluminum oxide films used for corrosion protection of iron and nickel aluminides were generated by substrate oxidation as well as plasma and physical vapor depositions. The films grown by oxidation were crystalline. The others were amorphous. Defect structures of the films were studied by positron spectroscopy techniques. Lifetimes of the positrons, and Doppler broadening of the γ photons generated by their annihilation, were measured as functions of the energies with which they were injected. In this manner, densities and sizes of the defects were determined as functions of depths from the outer surfaces of the films. Alumina films generated by oxidation had high densities of open volume defects, mainly consisting of a few aggregated vacancies. In the outer regions of the films the structures of the defects did not depend on substrate compositions. Positron lifetime measurements, and the S and W parameters extracted from Doppler broadening spectra, showed uniform distributions of defects in the crystalline Al2O3 films grown on nickel aluminide substrates, but these data indicated intermediate layers of higher defect contents at the film/substrate interfaces of oxides grown on iron aluminide substrates. Amorphous films generated by plasma and physical vapor deposition had much larger open volume defects, which caused the average lifetimes of the injected positrons to be significantly longer. The plasma deposited film exhibited a high density of large cavities.

Influence of surface defects on the tensile strength of carbon fibers

NASA Astrophysics Data System (ADS)

Vautard, F.; Dentzer, J.; Nardin, M.; Schultz, J.; Defoort, B.

2014-12-01

The mechanical properties of carbon fibers, especially their tensile properties, are affected by internal and surface defects. In order to asses in what extent the generation of surface defects can result in a loss of the mechanical properties, non-surface treated carbon fibers were oxidized with three different surface treatment processes: electro-chemical oxidation, oxidation in nitric acid, and oxidation in oxygen plasma. Different surface topographies and surface chemistries were obtained, as well as different types and densities of surface defects. The density of surface defects was measured with both a physical approach (Raman spectroscopy) and a chemical approach (Active Surface Area). The tensile properties were evaluated by determining the Weibull modulus and the scale parameter of each reference, after measuring the tensile strength for four different gauge lengths. A relationship between the tensile properties and the nature and density of surface defects was noticed, as large defects largely control the value of the tensile strength. When optimized, some oxidation surface treatment processes can generate surface functional groups as well as an increase of the mechanical properties of the fibers, because of the removal of the contamination layer of pyrolytic carbon generated during the carbonization of the polyacrylonitrile precursor. Oxidation in oxygen plasma revealed to be a promising technology for alternative surface treatment processes, as high levels of functionalization were achieved and a slight improvement of the mechanical properties was obtained too.

Topological defects control collective dynamics in neural progenitor cell cultures

NASA Astrophysics Data System (ADS)

Kawaguchi, Kyogo; Kageyama, Ryoichiro; Sano, Masaki

2017-04-01

Cultured stem cells have become a standard platform not only for regenerative medicine and developmental biology but also for biophysical studies. Yet, the characterization of cultured stem cells at the level of morphology and of the macroscopic patterns resulting from cell-to-cell interactions remains largely qualitative. Here we report on the collective dynamics of cultured murine neural progenitor cells (NPCs), which are multipotent stem cells that give rise to cells in the central nervous system. At low densities, NPCs moved randomly in an amoeba-like fashion. However, NPCs at high density elongated and aligned their shapes with one another, gliding at relatively high velocities. Although the direction of motion of individual cells reversed stochastically along the axes of alignment, the cells were capable of forming an aligned pattern up to length scales similar to that of the migratory stream observed in the adult brain. The two-dimensional order of alignment within the culture showed a liquid-crystalline pattern containing interspersed topological defects with winding numbers of +1/2 and -1/2 (half-integer due to the nematic feature that arises from the head-tail symmetry of cell-to-cell interaction). We identified rapid cell accumulation at +1/2 defects and the formation of three-dimensional mounds. Imaging at the single-cell level around the defects allowed us to quantify the velocity field and the evolving cell density; cells not only concentrate at +1/2 defects, but also escape from -1/2 defects. We propose a generic mechanism for the instability in cell density around the defects that arises from the interplay between the anisotropic friction and the active force field.

Energy transfer networks: Quasicontinuum photoluminescence linked to high densities of defects

DOE PAGES

Laurence, Ted A.; Ly, Sonny; Bude, Jeff D.; ...

2017-11-06

In a series of studies related to laser-induced damage of optical materials and deposition of plastics, we discovered a broadly emitting photoluminescence with fast lifetimes that we termed quasicontinuum photoluminescence (QC-PL). Here in this paper, we suggest that a high density of optically active defects leads to QC-PL, where interactions between defects affect the temporal and spectral characteristics of both excitation and emission. We develop a model that predicts the temporal characteristics of QC-PL, based on energy transfer interactions between high densities of defects. Our model does not explain all spectral broadening and redshifts found in QC-PL, since we domore » not model spectral changes in defects due to proximity to other defects. However, we do provide an example of a well-defined system that exhibits the QC-PL characteristics of a distribution in shortened lifetimes and broadened, redshifted energy levels: an organic chromophore (fluorescein) that has been dried rapidly on a fused silica surface. Recently, we showed that regions of fused silica exposed to up to 1 billion high-fluence laser shots at 351 rm nm at subdamage fluences exhibit significant transmission losses at the surface. Here, we find that these laser-exposed regions also exhibit QC-PL. Increases in the density of induced defects on these laser-exposed surfaces, as measured by the local transmission loss, lead to decreases in the observed lifetime and redshifts in the spectrum of the QC-PL, consistent with our explanation for QC-PL. In conclusion, we have found QC-PL in an increasing variety of situations and materials, and we believe it is a phenomenon commonly found on surfaces and nanostructured materials.« less

Energy transfer networks: Quasicontinuum photoluminescence linked to high densities of defects

DOE Office of Scientific and Technical Information (OSTI.GOV)

Laurence, Ted A.; Ly, Sonny; Bude, Jeff D.

In a series of studies related to laser-induced damage of optical materials and deposition of plastics, we discovered a broadly emitting photoluminescence with fast lifetimes that we termed quasicontinuum photoluminescence (QC-PL). Here in this paper, we suggest that a high density of optically active defects leads to QC-PL, where interactions between defects affect the temporal and spectral characteristics of both excitation and emission. We develop a model that predicts the temporal characteristics of QC-PL, based on energy transfer interactions between high densities of defects. Our model does not explain all spectral broadening and redshifts found in QC-PL, since we domore » not model spectral changes in defects due to proximity to other defects. However, we do provide an example of a well-defined system that exhibits the QC-PL characteristics of a distribution in shortened lifetimes and broadened, redshifted energy levels: an organic chromophore (fluorescein) that has been dried rapidly on a fused silica surface. Recently, we showed that regions of fused silica exposed to up to 1 billion high-fluence laser shots at 351 rm nm at subdamage fluences exhibit significant transmission losses at the surface. Here, we find that these laser-exposed regions also exhibit QC-PL. Increases in the density of induced defects on these laser-exposed surfaces, as measured by the local transmission loss, lead to decreases in the observed lifetime and redshifts in the spectrum of the QC-PL, consistent with our explanation for QC-PL. In conclusion, we have found QC-PL in an increasing variety of situations and materials, and we believe it is a phenomenon commonly found on surfaces and nanostructured materials.« less

Energy transfer networks: Quasicontinuum photoluminescence linked to high densities of defects

NASA Astrophysics Data System (ADS)

Laurence, Ted A.; Ly, Sonny; Bude, Jeff D.; Baxamusa, Salmaan H.; Lepró, Xavier; Ehrmann, Paul

2017-11-01

In a series of studies related to laser-induced damage of optical materials and deposition of plastics, we discovered a broadly emitting photoluminescence with fast lifetimes that we termed quasicontinuum photoluminescence (QC-PL). Here, we suggest that a high density of optically active defects leads to QC-PL, where interactions between defects affect the temporal and spectral characteristics of both excitation and emission. We develop a model that predicts the temporal characteristics of QC-PL, based on energy transfer interactions between high densities of defects. Our model does not explain all spectral broadening and redshifts found in QC-PL, since we do not model spectral changes in defects due to proximity to other defects. However, we do provide an example of a well-defined system that exhibits the QC-PL characteristics of a distribution in shortened lifetimes and broadened, redshifted energy levels: an organic chromophore (fluorescein) that has been dried rapidly on a fused silica surface. Recently, we showed that regions of fused silica exposed to up to 1 billion high-fluence laser shots at 351 rm nm at subdamage fluences exhibit significant transmission losses at the surface. Here, we find that these laser-exposed regions also exhibit QC-PL. Increases in the density of induced defects on these laser-exposed surfaces, as measured by the local transmission loss, lead to decreases in the observed lifetime and redshifts in the spectrum of the QC-PL, consistent with our explanation for QC-PL. We have found QC-PL in an increasing variety of situations and materials, and we believe it is a phenomenon commonly found on surfaces and nanostructured materials.

Visual Field Defects and Retinal Ganglion Cell Losses in Human Glaucoma Patients

PubMed Central

Harwerth, Ronald S.; Quigley, Harry A.

2007-01-01

Objective The depth of visual field defects are correlated with retinal ganglion cell densities in experimental glaucoma. This study was to determine whether a similar structure-function relationship holds for human glaucoma. Methods The study was based on retinal ganglion cell densities and visual thresholds of patients with documented glaucoma (Kerrigan-Baumrind, et al.) The data were analyzed by a model that predicted ganglion cell densities from standard clinical perimetry, which were then compared to histologic cell counts. Results The model, without free parameters, produced accurate and relatively precise quantification of ganglion cell densities associated with visual field defects. For 437 sets of data, the unity correlation for predicted vs. measured cell densities had a coefficient of determination of 0.39. The mean absolute deviation of the predicted vs. measured values was 2.59 dB, the mean and SD of the distribution of residual errors of prediction was -0.26 ± 3.22 dB. Conclusions Visual field defects by standard clinical perimetry are proportional to neural losses caused by glaucoma. Clinical Relevance The evidence for quantitative structure-function relationships provides a scientific basis of interpreting glaucomatous neuropathy from visual thresholds and supports the application of standard perimetry to establish the stage of the disease. PMID:16769839

OPTOELECTRONIC PROPERTIES AND THE GAP STATE DISTRIBUTION IN a-Si, Ge ALLOYS

NASA Astrophysics Data System (ADS)

Aljishi, S.; Smith, Z. E.; Wagner, S.

In this article we review optical and electronic transport data measured in amorphous silicon-germanium alloys with the goal of identifying the density of states as a function of alloy composition. The results show that while alloying a-Si:H with germanium has little effect on the valence band tail, the conduction band tail density of states is increased dramatically. Defect distributions both above and below midgap are detected and identified with the dangling bond D+/° and D°/- states. The density of deep defects below midgap increases exponentially with germanium content. Above midgap, a large concentration of defects lying between 0.3 and 0.5 eV below the conduction band edge has a strong effect on transient electron transport.

Improved first-pass spiral myocardial perfusion imaging with variable density trajectories.

PubMed

Salerno, Michael; Sica, Christopher; Kramer, Christopher M; Meyer, Craig H

2013-11-01

To develop and evaluate variable-density spiral first-pass perfusion pulse sequences for improved efficiency and off-resonance performance and to demonstrate the utility of an apodizing density compensation function (DCF) to improve signal-to-noise ratio (SNR) and reduce dark-rim artifact caused by cardiac motion and Gibbs Ringing. Three variable density spiral trajectories were designed, simulated, and evaluated in 18 normal subjects, and in eight patients with cardiac pathology on a 1.5T scanner. By using a DCF, which intentionally apodizes the k-space data, the sidelobe amplitude of the theoretical point spread function (PSF) is reduced by 68%, with only a 13% increase in the full-width at half-maximum of the main-lobe when compared with the same data corrected with a conventional variable-density DCF, and has an 8% higher resolution than a uniform density spiral with the same number of interleaves and readout duration. Furthermore, this strategy results in a greater than 60% increase in measured SNR when compared with the same variable-density spiral data corrected with a conventional DCF (P < 0.01). Perfusion defects could be clearly visualized with minimal off-resonance and dark-rim artifacts. Variable-density spiral pulse sequences using an apodized DCF produce high-quality first-pass perfusion images with minimal dark-rim and off-resonance artifacts, high SNR and contrast-to-noise ratio, and good delineation of resting perfusion abnormalities. Copyright © 2012 Wiley Periodicals, Inc.

Analysis of defect structure in silicon. Characterization of SEMIX material. Silicon sheet growth development for the large area silicon sheet task of the low-cost solar array project

NASA Technical Reports Server (NTRS)

Natesh, R.; Stringfellow, G. B.; Virkar, A. V.; Dunn, J.; Guyer, T.

1983-01-01

Statistically significant quantitative structural imperfection measurements were made on samples from ubiquitous crystalline process (UCP) Ingot 5848 - 13C. Important correlation was obtained between defect densities, cell efficiency, and diffusion length. Grain boundary substructure displayed a strong influence on the conversion efficiency of solar cells from Semix material. Quantitative microscopy measurements gave statistically significant information compared to other microanalytical techniques. A surface preparation technique to obtain proper contrast of structural defects suitable for quantimet quantitative image analyzer (QTM) analysis was perfected and is used routinely. The relationships between hole mobility and grain boundary density was determined. Mobility was measured using the van der Pauw technique, and grain boundary density was measured using quantitative microscopy technique. Mobility was found to decrease with increasing grain boundary density.

Using the 18-Electron Rule To Understand the Nominal 19-Electron Half-Heusler NbCoSb with Nb Vacancies

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zeier, Wolfgang G.; Anand, Shashwat; Huang, Lihong

The 18-electron rule is a widely used criterion in the search for new half-Heusler thermoelectric materials. However, several 19-electron compounds such as NbCoSb have been found to be stable and exhibit thermoelectric properties rivaling state-of-the art materials. Using synchrotron X-ray diffraction and density functional theory calculations, we show that samples with nominal (19-electron) composition NbCoSb actually contain a half-Heusler phase with composition Nb0.84CoSb. The large amount of stable Nb vacancies reduces the overall electron count, which brings the stoichiometry of the compound close to an 18-electron count, and stabilizes the material. Excess electrons beyond 18 electrons provide heavy doping neededmore » to make these good thermoelectric materials. This work demonstrates that considering possible defect chemistry and allowing small variation of electron counting leads to extra degrees of freedom for tailoring thermoelectric properties and exploring new compounds. Here we discuss the 18-electron rule as a guide to find defect-free half-Heusler semiconductors. Other electron counts such as 19-electron NbCoSb can also be expected to be stable as n-type metals, perhaps with cation vacancy defects to reduce the electron count.« less

Reversible chemical tuning of charge carriers for enhanced photoelectrochemical conversion and probing of living cells.

PubMed

Wang, Yongcheng; Tang, Jing; Zhou, Tong; Da, Peimei; Li, Jun; Kong, Biao; Yang, Zhongqin; Zheng, Gengfeng

2014-12-10

A facile, solution method for reversible tuning of oxygen vacancies inside TiO2 nanowires, in which the reducing treatment of TiO2 by NaBH4 leads to 2.4-fold increase of photocurrent density, compared to pristine TiO2 nanowires, is reported. Subsequent oxidizing treatment using KMnO4 or annealing in air can reset the photocurrent density to the original values. The incident photo-to-current conversion efficiency measurement exhibits that the reduced TiO2 nanowires present both enhanced photoactivity in both UV and visible regions. Density functional theory calculations reveal that the oxygen vacancies in the reduced TiO2 cause defect states in the band structure and result in enhanced carrier density and conductivity. In addition, the enhanced solar energy-driven photoelectrochemical conversion allows real-time, sensitive chemical probing of living cells that are directly grown on the TiO2 nanowire photoanodes. As proofs-of-concept, after functionalized with horseradish peroxidase (HRP) on the surface, the reduced TiO2 NWs demonstrate sensitive, real-time monitoring of the H2O2 levels in several distinctive living cell lines, with the lowest detectable H2O2 concentration of 7.7 nM. This reversible tuning of oxygen vacancies suggests a facile means for transition metal oxides, with enhanced photoconversion activity and electrochemical sensitivity. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Automated Defect and Correlation Length Analysis of Block Copolymer Thin Film Nanopatterns

PubMed Central

Murphy, Jeffrey N.; Harris, Kenneth D.; Buriak, Jillian M.

2015-01-01

Line patterns produced by lamellae- and cylinder-forming block copolymer (BCP) thin films are of widespread interest for their potential to enable nanoscale patterning over large areas. In order for such patterning methods to effectively integrate with current technologies, the resulting patterns need to have low defect densities, and be produced in a short timescale. To understand whether a given polymer or annealing method might potentially meet such challenges, it is necessary to examine the evolution of defects. Unfortunately, few tools are readily available to researchers, particularly those engaged in the synthesis and design of new polymeric systems with the potential for patterning, to measure defects in such line patterns. To this end, we present an image analysis tool, which we have developed and made available, to measure the characteristics of such patterns in an automated fashion. Additionally we apply the tool to six cylinder-forming polystyrene-block-poly(2-vinylpyridine) polymers thermally annealed to explore the relationship between the size of each polymer and measured characteristics including line period, line-width, defect density, line-edge roughness (LER), line-width roughness (LWR), and correlation length. Finally, we explore the line-edge roughness, line-width roughness, defect density, and correlation length as a function of the image area sampled to determine each in a more rigorous fashion. PMID:26207990

Effect of lattice defects on Hele-Shaw flow over an etched lattice

DOE Office of Scientific and Technical Information (OSTI.GOV)

Decker, E.L.; Ignes-Mullol, J.; Baratt, A.

We examine the patterns formed by injecting nitrogen gas into the center of a horizontal, radial Hele-Shaw cell filled with paraffin oil. We use smooth plates and etched plates with lattices having different amounts of defects (0{endash}10&hthinsp;{percent}). In all cases, a quantitative measure of the pattern ramification shows a regular trend with injection rate and cell gap, such that the dimensionless perimeter scales with the dimensionless time. By adding defects to the lattice, we observe increased branching in the pattern morphologies. However, even in this case, the scaling behavior persists. Only the prefactor of the scaling function shows a dependencemore » on the defect density. For different lattice defect densities, we examine the nature of the different morphology phases. {copyright} {ital 1999} {ital The American Physical Society}« less

Evaluation of nondestructive testing techniques for the space shuttle nonmetallic thermal protection system

NASA Technical Reports Server (NTRS)

Tiede, D. A.

1972-01-01

A program was conducted to evaluate nondestructive analysis techniques for the detection of defects in rigidized surface insulation (a candidate material for the Space Shuttle thermal protection system). Uncoated, coated, and coated and bonded samples with internal defects (voids, cracks, delaminations, density variations, and moisture content), coating defects (holes, cracks, thickness variations, and loss of adhesion), and bondline defects (voids and unbonds) were inspected by X-ray radiography, acoustic, microwave, high-frequency ultrasonic, beta backscatter, thermal, holographic, and visual techniques. The detectability of each type of defect was determined for each technique (when applicable). A possible relationship between microwave reflection measurements (or X-ray-radiography density measurements) and the tensile strength was established. A possible approach for in-process inspection using a combination of X-ray radiography, acoustic, microwave, and holographic techniques was recommended.

Emitter/absorber interface of CdTe solar cells

DOE Office of Scientific and Technical Information (OSTI.GOV)

Song, Tao, E-mail: tsong241@gmail.com; Sites, James R.; Kanevce, Ana

The performance of CdTe solar cells can be very sensitive to the emitter/absorber interface, especially for high-efficiency cells with high bulk lifetime. Performance losses from acceptor-type interface defects can be significant when interface defect states are located near mid-gap energies. Numerical simulations show that the emitter/absorber band alignment, the emitter doping and thickness, and the defect properties of the interface (i.e., defect density, defect type, and defect energy) can all play significant roles in the interface recombination. In particular, a type I heterojunction with small conduction-band offset (0.1 eV ≤ ΔE{sub C} ≤ 0.3 eV) can help maintain good cell efficiency in spite of high interfacemore » defect density, much like with Cu(In,Ga)Se{sub 2} (CIGS) cells. The basic principle is that positive ΔE{sub C}, often referred to as a “spike,” creates an absorber inversion and hence a large hole barrier adjacent to the interface. As a result, the electron-hole recombination is suppressed due to an insufficient hole supply at the interface. A large spike (ΔE{sub C} ≥ 0.4 eV), however, can impede electron transport and lead to a reduction of photocurrent and fill-factor. In contrast to the spike, a “cliff” (ΔE{sub C} < 0 eV) allows high hole concentration in the vicinity of the interface, which will assist interface recombination and result in a reduced open-circuit voltage. Another way to mitigate performance losses due to interface defects is to use a thin and highly doped emitter, which can invert the absorber and form a large hole barrier at the interface. CdS is the most common emitter material used in CdTe solar cells, but the CdS/CdTe interface is in the cliff category and is not favorable from the band-offset perspective. The ΔE{sub C} of other n-type emitter choices, such as (Mg,Zn)O, Cd(S,O), or (Cd,Mg)Te, can be tuned by varying the elemental ratio for an optimal positive value of ΔE{sub C}. These materials are predicted to yield higher voltages and would therefore be better candidates for the CdTe-cell emitter.« less

Improved First Pass Spiral Myocardial Perfusion Imaging with Variable Density Trajectories

PubMed Central

Salerno, Michael; Sica, Christopher; Kramer, Christopher M.; Meyer, Craig H.

2013-01-01

Purpose To develop and evaluate variable-density (VD) spiral first-pass perfusion pulse sequences for improved efficiency and off-resonance performance and to demonstrate the utility of an apodizing density compensation function (DCF) to improve SNR and reduce dark-rim artifact caused by cardiac motion and Gibbs Ringing. Methods Three variable density spiral trajectories were designed, simulated, and evaluated in 18 normal subjects, and in 8 patients with cardiac pathology on a 1.5T scanner. Results By utilizing a density compensation function (DCF) which intentionally apodizes the k-space data, the side-lobe amplitude of the theoretical PSF is reduced by 68%, with only a 13% increase in the FWHM of the main-lobe as compared to the same data corrected with a conventional VD DCF, and has an 8% higher resolution than a uniform density spiral with the same number of interleaves and readout duration. Furthermore, this strategy results in a greater than 60% increase in measured SNR as compared to the same VD spiral data corrected with a conventional DCF (p<0.01). Perfusion defects could be clearly visualized with minimal off-resonance and dark-rim artifacts. Conclusion VD spiral pulse sequences using an apodized DCF produce high-quality first-pass perfusion images with minimal dark-rim and off-resonance artifacts, high SNR and CNR and good delineation of resting perfusion abnormalities. PMID:23280884

Enhanced gamma ray sensitivity in bismuth triiodide sensors through volumetric defect control

DOE PAGES

Johns, Paul M.; Baciak, James E.; Nino, Juan C.

2016-09-02

In some of the more attractive semiconducting compounds for ambient temperature radiation detector applications are impacted by low charge collection efficiency due to the presence of point and volumetric defects. This has been particularly true in the case of BiI 3, which features very attractive properties (density, atomic number, band gap, etc.) to serve as a gamma ray detector, but has yet to demonstrate its full potential. Here, we show that by applying growth techniques tailored to reduce defects, the spectral performance of this promising semiconductor can be realized. Gamma ray spectra from >100 keV source emissions are now obtainedmore » from high quality Sb:BiI 3 bulk crystals with limited concentrations of defects (point and extended). The spectra acquired in these high quality crystals feature photopeaks with resolution of 2.2% at 662 keV. Infrared microscopy is used to compare the local microstructure between radiation sensitive and non-responsive crystals. Our work demonstrates that BiI 3 can be prepared in melt-grown detector-grade samples with superior quality and can acquire the spectra from a variety of gamma ray sources.« less

Interface Energy Alignment of Atomic-Layer-Deposited VOx on Pentacene: an in Situ Photoelectron Spectroscopy Investigation.

PubMed

Zhao, Ran; Gao, Yuanhong; Guo, Zheng; Su, Yantao; Wang, Xinwei

2017-01-18

Ultrathin atomic-layer-deposited (ALD) vanadium oxide (VO x ) interlayer has recently been demonstrated for remarkably reducing the contact resistance in organic electronic devices (Adv. Funct. Mater. 2016, 26, 4456). Herein, we present an in situ photoelectron spectroscopy investigation (including X-ray and ultraviolet photoelectron spectroscopies) of ALD VO x grown on pentacene to understand the role of the ALD VO x interlayer for the improved contact resistance. The in situ photoelectron spectroscopy characterizations allow us to monitor the ALD growth process of VO x and trace the evolutions of the work function, pentacene HOMO level, and VO x defect states during the growth. The initial VO x growth is found to be partially delayed on pentacene in the first ∼20 ALD cycles. The underneath pentacene layer is largely intact after ALD. The ALD VO x is found to contain a high density of defect states starting from 0.67 eV below the Fermi level, and the energy level of these defect states is in excellent alignment with the HOMO level of pentacene, which therefore allows these VO x defect states to provide an efficient hole-injection pathway at the contact interface.

Technical and investigative support for high density digital satellite recording systems

NASA Technical Reports Server (NTRS)

Schultz, R. A.

1982-01-01

Dropout and defect classification are discussed with emphasis on how surface defects responsible for electronic dropouts were identified, what affect various defects could have on the application of tapes to satellite tape recorders (STR), and what type of defects might be field correctable after production of the tape but prior to installation in the STR.

A finite element/level set model of polyurethane foam expansion and polymerization

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rao, Rekha R.; Long, Kevin Nicholas; Roberts, Christine Cardinal

Polyurethane foams are used widely for encapsulation and structural purposes because they are inexpensive, straightforward to process, amenable to a wide range of density variations (1 lb/ft3 - 50 lb/ft3), and able to fill complex molds quickly and effectively. Computational model of the filling and curing process are needed to reduce defects such as voids, out-of-specification density, density gradients, foam decomposition from high temperatures due to exotherms, and incomplete filling. This paper details the development of a computational fluid dynamics model of a moderate density PMDI structural foam, PMDI-10. PMDI is an isocyanate-based polyurethane foam, which is chemically blown withmore » water. The polyol reacts with isocyanate to produces the polymer. PMDI- 10 is catalyzed giving it a short pot life: it foams and polymerizes to a solid within 5 minutes during normal processing. To achieve a higher density, the foam is over-packed to twice or more of its free rise density of 10 lb/ft3. The goal for modeling is to represent the expansion, filling of molds, and the polymerization of the foam. This will be used to reduce defects, optimize the mold design, troubleshoot the processed, and predict the final foam properties. A homogenized continuum model foaming and curing was developed based on reaction kinetics, documented in a recent paper; it uses a simplified mathematical formalism that decouples these two reactions. The chemo-rheology of PMDI is measured experimentally and fit to a generalized- Newtonian viscosity model that is dependent on the extent of cure, gas fraction, and temperature. The conservation equations, including the equations of motion, an energy balance, and three rate equations are solved via a stabilized finite element method. The equations are combined with a level set method to determine the location of the foam-gas interface as it evolves to fill the mold. Understanding the thermal history and loads on the foam due to exothermicity and oven curing is very important to the results, since the kinetics, viscosity, and other material properties are all sensitive to temperature. Results from the model are compared to experimental flow visualization data and post-test X-ray computed tomography (CT) data for the density. Several geometries are investigated including two configurations of a mock structural part and a bar geometry to specifically test the density model. We have found that the model predicts both average density and filling profiles well. However, it under predicts density gradients, especially in the gravity direction. Further model improvements are also discussed for future work.« less

Phase stability tuning in the NbxZr1-xN thin-film system for large stacking fault density and enhanced mechanical strength

NASA Astrophysics Data System (ADS)

Joelsson, T.; Hultman, L.; Hugosson, H. W.; Molina-Aldareguia, J. M.

2005-03-01

The phase stability of hexagonal WC-structure and cubic NaCl-structure 4d transition metal nitrides was calculated using first-principles density functional theory. It is predicted that there is a multiphase or polytypic region for the 4d transition metal nitrides with a valence electron concentration around 9.5 to 9.7 per formula unit. For verification, epitaxial NbxZr1-xN (0⩽x⩽1) was grown by reactive magnetron sputter deposition on MgO(001) substrates and analyzed with transmission electron microscopy (TEM) and x-ray diffraction. The defects observed in the films were threading dislocations due to nucleation and growth on the lattice-mismatched substrate and planar defects (stacking faults) parallel to the substrate surface. The highest defect density was found at the x =0.5 composition. The nanoindentation hardness of the films varied between 21GPa for the binary nitrides, and 26GPa for Nb0.5Zr0.5N. Unlike the cubic binary nitrides, no slip on the preferred ⟨11¯0⟩{110} slip system was observed. The increase in hardness is attributed to the increase in defect density at x =0.5, as the defects act as obstacles for dislocation glide during deformation. The findings present routes for the design of wear-resistant nitride coatings by phase stability tuning.

Effective suppression of efficiency droop in GaN-based light-emitting diodes: role of significant reduction of carrier density and built-in field.

PubMed

Yoo, Yang-Seok; Na, Jong-Ho; Son, Sung Jin; Cho, Yong-Hoon

2016-10-19

A critical issue in GaN-based high power light-emitting diodes (LEDs) is how to suppress the efficiency droop problem occurred at high current injection while improving overall quantum efficiency, especially in conventional c-plane InGaN/GaN quantum well (QW), without using complicated bandgap engineering or unconventional materials and structures. Although increasing thickness of each QW may decrease carrier density in QWs, formation of additional strain and defects as well as increased built-in field effect due to enlarged QW thickness are unavoidable. Here, we propose a facile and effective method for not only reducing efficiency droop but also improving quantum efficiency by utilizing c-plane InGaN/GaN QWs having thinner barriers and increased QW number while keeping the same single well thickness and total active layer thickness. As the barrier thickness decreases and the QW number increases, both internal electric field and carrier density within QWs are simultaneously reduced without degradation of material quality. Furthermore, we found overall improved efficiency and reduced efficiency droop, which was attributed to the decrease of the built-in field and to less influence by non-radiative recombination processes at high carrier density. This simple and effective approach can be extended further for high power ultraviolet, green, and red LEDs.

Effective suppression of efficiency droop in GaN-based light-emitting diodes: role of significant reduction of carrier density and built-in field

NASA Astrophysics Data System (ADS)

Yoo, Yang-Seok; Na, Jong-Ho; Son, Sung Jin; Cho, Yong-Hoon

2016-10-01

A critical issue in GaN-based high power light-emitting diodes (LEDs) is how to suppress the efficiency droop problem occurred at high current injection while improving overall quantum efficiency, especially in conventional c-plane InGaN/GaN quantum well (QW), without using complicated bandgap engineering or unconventional materials and structures. Although increasing thickness of each QW may decrease carrier density in QWs, formation of additional strain and defects as well as increased built-in field effect due to enlarged QW thickness are unavoidable. Here, we propose a facile and effective method for not only reducing efficiency droop but also improving quantum efficiency by utilizing c-plane InGaN/GaN QWs having thinner barriers and increased QW number while keeping the same single well thickness and total active layer thickness. As the barrier thickness decreases and the QW number increases, both internal electric field and carrier density within QWs are simultaneously reduced without degradation of material quality. Furthermore, we found overall improved efficiency and reduced efficiency droop, which was attributed to the decrease of the built-in field and to less influence by non-radiative recombination processes at high carrier density. This simple and effective approach can be extended further for high power ultraviolet, green, and red LEDs.

Microstructural characterization of ultra thin copper interconnects

NASA Astrophysics Data System (ADS)

Yang, Hee-Dong

The present study investigates the defects related to reliability issues, such as physical failures developed during processing and end use. In the first part of this study, kinetic analysis using the Johnson-Mehl-Avrami (JMA) model demonstrates that a self-annealing mechanism in electroplated Cu films depends on the film properties, such as thickness and the amount of crystal defects in an as-deposited state. In order to obtain the evidence of such defects, the microstructural characterization of defects in ultra thin copper interconnects using transmission electron microscopy (TEM) is presented. Examination of the defects using TEM reveals that voids filled with gas form as a lens shape along the {110} habit planes of the copper matrix. In the second part of this study, methodology and results of an electro-thermal-fatigue (ETF) testing, designed for early detection of process defects, are presented. Such ETF testing combines high-density current electrical stressing and thermal cycling to accelerate the evolution of defects in Cu interconnects. In ETF testing, the evolution of defects provides the nucleation sites for voids which open or close during thermal cycling. Then, the accumulation of voids creates the change in resistance when they reach a critical size. As a result of voids evolution, the high current density and high joule heating create a transient resistance increase. ETF testing reveals two failure modes, and the mode-I failure has the importance in detecting defects. The number of cycles to failure in ETF testing decreases with higher current density, but the rate of thermal cycling has no effect. Results from this investigation suggest that impurities in the copper electrodeposition process must be carefully controlled to achieve reliable ultra thin copper interconnects.

Density-functional study on the dopant-segregation mechanism: Chemical potential dependence of dopant-defect complex at Si/SiO2 interface

NASA Astrophysics Data System (ADS)

Kawai, Hiroki; Nakasaki, Yasushi; Kanemura, Takahisa; Ishihara, Takamitsu

2018-04-01

Dopant segregation at Si/SiO2 interface has been a serious problem in silicon device technology. This paper reports a comprehensive density-functional study on the segregation mechanisms of boron, phosphorous, and arsenic at the Si/SiO2 interface. We found that three kinds of interfacial defects, namely, interstitial oxygen, oxygen vacancy, and silicon vacancy with two oxygen atoms, are stable in the possible chemical potential range. Thus, we consider these defects as trap sites for the dopants. For these defects, the dopant segregation energies, the electrical activities of the trapped dopants, and the kinetic energy barriers of the trapping/detrapping processes are calculated. As a result, trapping at the interstitial oxygen site is indicated to be the most plausible mechanism of the dopant segregation. The interstitial oxygen works as a major trap site since it has a high areal density at the Si/SiO2 interface due to the low formation energy.

Efficient Suppression of Defects and Charge Trapping in High Density In-Sn-Zn-O Thin Film Transistor Prepared using Microwave-Assisted Sputter.

PubMed

Goh, Youngin; Ahn, Jaehan; Lee, Jeong Rak; Park, Wan Woo; Ko Park, Sang-Hee; Jeon, Sanghun

2017-10-25

Amorphous oxide semiconductor-based thin film transistors (TFTs) have been considered as excellent switching elements for driving active-matrix organic light-emitting diodes (AMOLED) owing to their high mobility and process compatibility. However, oxide semiconductors have inherent defects, causing fast transient charge trapping and device instability. For the next-generation displays such as flexible, wearable, or transparent displays, an active semiconductor layer with ultrahigh mobility and high reliability at low deposition temperature is required. Therefore, we introduced high density plasma microwave-assisted (MWA) sputtering method as a promising deposition tool for the formation of high density and high-performance oxide semiconductor films. In this paper, we present the effect of the MWA sputtering method on the defects and fast charge trapping in In-Sn-Zn-O (ITZO) TFTs using various AC device characterization methodologies including fast I-V, pulsed I-V, transient current, low frequency noise, and discharge current analysis. Using these methods, we were able to analyze the charge trapping mechanism and intrinsic electrical characteristics, and extract the subgap density of the states of oxide TFTs quantitatively. In comparison to conventional sputtered ITZO, high density plasma MWA-sputtered ITZO exhibits outstanding electrical performance, negligible charge trapping characteristics and low subgap density of states. High-density plasma MWA sputtering method has high deposition rate even at low working pressure and control the ion bombardment energy, resulting in forming low defect generation in ITZO and presenting high performance ITZO TFT. We expect the proposed high density plasma sputtering method to be applicable to a wide range of oxide semiconductor device applications.

Growth of zinc selenide crystals by physical vapor transport in microgravity

NASA Technical Reports Server (NTRS)

Rosenberger, Franz

1995-01-01

The growth of single crystals of zinc selenide was carried out by both closed ampoule physical vapor transport and effusive ampoule physical vapor transport (EAPVT). The latter technique was shown to be a much more efficient method for the seeded growth of zinc selenide, resulting in higher transport rates. Furthermore, EAPVT work on CdTe has shown that growth onto /n11/ seeds is advantageous for obtaining reduced twinning and defect densities in II-VI sphalerite materials.

Density Functional Theory Calculations of Activation Energies for Non-radiative Carrier Capture by Deep Defect Levels in Semiconductors.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Modine, Normand Arthur; Wright, Alan F.; Lee, Stephen R.

Carrier recombination due to defects can have a major impact on device performance. The rate of defect-induced carrier recombination is determined by both defect levels and carrier capture cross-sections. Kohn-Sham density functional theory (DFT) has been widely and successfully used to predict defect levels in semiconductors and insulators, but only recently has work begun to focus on using DFT to determine carrier capture cross-sections. Lang and Henry worked out the fundamental theory of carrier-capture cross-sections in the 1970s and showed that, in most cases, room temperature carrier-capture cross-sections differ between defects primarily due to differences in the carrier capture activationmore » energies. Here, we present an approach to using DFT to calculate carrier capture activation energies that does not depend on perturbation theory or an assumed configuration coordinate, and we demonstrate this approach for the -3/-2 level of the Ga vacancy in wurtzite GaN.« less

Ab initio simulation study of defect assisted Zener tunneling in GaAs diode

NASA Astrophysics Data System (ADS)

Lu, Juan; Fan, Zhi-Qiang; Gong, Jian; Jiang, Xiang-Wei

2017-06-01

The band to band tunneling of defective GaAs nano-junction is studied by using the non-equilibrium Green's function formalism with density functional theory. Aiming at performance improvement, two types of defect-induced transport behaviors are reported in this work. By examining the partial density of states of the system, we find the substitutional defect OAs that locates in the middle of tunneling region will introduce band-gap states, which can be used as stepping stones to increase the tunneling current nearly 3 times higher at large bias voltage (Vb≥0.3V). Another type of defects SeAs and VGa (Ga vacancy) create donor and acceptor states at the edge of conduction band (CB) and valence band (VB)respectively, which can change the band bending of the junction as well as increase the tunneling field obtaining a 1.5 times higher ON current. This provides an effective defect engineering approach for next generation TFET device design.

Effects of fO2, fH2O and aoxide on formation and density of extended planar defects in olivine

NASA Astrophysics Data System (ADS)

Burgess, K.; Cooper, R. F.

2011-12-01

Melt inclusions are used in geochemistry to inform our understanding of many physiochemical processes taking place in the mantle, such as melting, melt-rock interactions and magma mixing. Fundamental to this interpretation of melt inclusions is the assumption that they act as closed systems, i.e., they are chemically isolated after trapping and preserve primitive magma compositions. However, recent work indicates that volatiles (e.g., H and F) can be rapidly reset [Portnyagin et al., 2008], and the diffusion mechanisms and rates in tracer diffusion experiments, specifically of REEs, are a matter of some debate [Spandler and O'Neill, 2010; Cherniak, 2010]. The compendium of observations and experiments suggests a role of planar extended defects in effecting and affecting diffusion kinetics in olivine. Planar extended defects are the exothermic condensation of charged point defects into two-dimensional structures, their third dimension insufficient (i.e., sub-unit cell) to describe them as a unique phase. These planar defects, in a manner similar to mechanisms of "pipe" diffusion along dislocations and of grain boundary diffusion, can lead to measured diffusivities far greater than the lattice diffusivity, and their overall effect on flux is proportional to their spatial density [cf. Hart, 1957]. High-resolution TEM and AEM investigation of experimental olivine-basalt samples show the presence of planar defects near the olivine-melt interface, with the area fraction of the high-contrast defects in the images being greatest at high fO2 and/or fH2O while temperature has an effect on the defect dimensions but not total areal density. EDS analysis of the interface regions indicate high Ti/Ca and Ti/Al ratios compared to the glass; the stability of intercalated humite-type defects in olivine, a planar defect type found in some natural olivines [e.g., Risold et al., 2001; Hermann et al., 2007], is increased to higher temperature by the incorporation of Ti. Activities of oxides clearly affect the presence and density of the defects. Olivine-ilmenite experiments were also carried out in varying fO2 and fH2O conditions. Thermodynamic calculations for concentrations of point defects, defect association(s) and defect condensation in olivine can relate experimental data for measured diffusivities to discerning natural conditions where condensed-defect, fast-path diffusion in olivine could be significant. Planar extended defects can potentially play a role in the kinetics of deformation of olivine in the mantle, particularly as the condensation reaction lowers the activity of mobile point defects. Cherniak, Am. Mineral. 95 (2010) 362-368. Hart, Acta Met. 5 (1957) 597. Hermann et al., Contrib. Mineral. Petrol. 153 (2007) 417-428. Portnyagin et al., Earth Planet. Sci.Lett. 272 (2008) 541-552. Risold et al., Contrib. Mineral. Petrol. 142 (2001) 619-628. Spandler and O'Neill, Contrib. Mineral. Petrol. 159 (2010) 791-818.

Kibble-Zurek Scaling during Defect Formation in a Nematic Liquid Crystal.

PubMed

Fowler, Nicholas; Dierking, Dr Ingo

2017-04-05

Symmetry-breaking phase transitions are often accompanied by the formation of topological defects, as in cosmological theories of the early universe, superfluids, liquid crystals or solid-state systems. This scenario is described by the Kibble-Zurek mechanism, which predicts corresponding scaling laws for the defect density ρ. One such scaling law suggests a relation ρ≈τ Q -1/2 with τ Q the change of rate of a control parameter. In contrast to the scaling of the defect density during annihilation with ρ≈t -1 , which is governed by the attraction of defects of the same strength but opposite sign, the defect formation process, which depends on the rate of change of a physical quantity initiating the transition, has only rarely been investigated. Herein, we use nematic liquid crystals as a different system to demonstrate the validity of the predicted scaling relation for defect formation. It is found that the scaling exponent is independent of temperature and material employed, thus universal, as predicted. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Defect Control of the WC Hardmetal by Mixing Recycled WC Nano Powder and Tungsten Powder

NASA Astrophysics Data System (ADS)

Hur, Man Gyu; Shin, Mi Kyung; Kim, Deug Joong; Yoon, Dae Ho

2018-03-01

Tungsten metal powder was added to recycled WC nano powder to control the macro and micro defects of WC hardmetal. The macro and micro defects caused by the excess carbon in the recycled WC powder were markedly removed after the addition of tungsten metal powder ranging from 2 to 6 wt%. The density and hardness of the WC hardmetals also increased due to the removal of defects after adding the tungsten metal powder. The density and hardness of WC hardmetals with the addition of W metal powder ranged from 8 to 12 wt% increased linearly as the W metal powder content increased due to the formation of a new (Co- and W-rich WC) composition. The surface morphology of the WC hardmetals was observed via field emission scanning electron microscopy, and a quantitative elemental analysis was conducted via X-ray fluorescence spectrometry and energy dispersive X-ray analysis. The density and hardness of the WC hardmetals were respectively measured using an analytical balance and a Vikers hardness tester. The effect on the defects in the recycled WC hardmetals through the addition of the tungsten metal powder was discussed in detail.

Effect of vacancies on the mechanical properties of phosphorene nanotubes.

PubMed

Sorkin, V; Zhang, Y W

2018-06-08

Using density functional tight-binding method, we studied the mechanical properties, deformation and failure of armchair (AC) and zigzag (ZZ) phosphorene nanotubes (PNTs) with monovacancies and divacancies subjected to uniaxial tensile strain. We found that divacancies in AC PNTs and monovacancies in ZZ PNTs possess the lowest vacancy formation energy, which decreases with the tube diameter in AC PNTs and increases in ZZ PNTs. The Young's modulus is reduced, while the radial and thickness Poisson's ratios are increased by hosted vacancies. In defective AC PNTs, deformation involves fracture of the intra-pucker bonds and formation of the new inter-pucker bonds at a critical strain, and the most stretched bonds around the vacancy rupture first, triggering a sequence of the structural transformations terminated by the ultimate failure. The critical strain of AC PNTs is reduced significantly by hosted vacancies, whereas their effect on the critical stress is relatively weaker. Defective ZZ PNTs fail in a brittle-like manner once the most stretched bonds around a vacancy rupture, and vacancies are able to significantly reduce the failure strain but only moderately reduce the failure stress of ZZ PNTs. The understandings revealed here on the mechanical properties and the deformation and failure mechanisms of PNTs provide useful guidelines for their design and fabrication as building blocks in nanodevices.

Effect of vacancies on the mechanical properties of phosphorene nanotubes

NASA Astrophysics Data System (ADS)

Sorkin, V.; Zhang, Y. W.

2018-06-01

Using density functional tight-binding method, we studied the mechanical properties, deformation and failure of armchair (AC) and zigzag (ZZ) phosphorene nanotubes (PNTs) with monovacancies and divacancies subjected to uniaxial tensile strain. We found that divacancies in AC PNTs and monovacancies in ZZ PNTs possess the lowest vacancy formation energy, which decreases with the tube diameter in AC PNTs and increases in ZZ PNTs. The Young’s modulus is reduced, while the radial and thickness Poisson’s ratios are increased by hosted vacancies. In defective AC PNTs, deformation involves fracture of the intra-pucker bonds and formation of the new inter-pucker bonds at a critical strain, and the most stretched bonds around the vacancy rupture first, triggering a sequence of the structural transformations terminated by the ultimate failure. The critical strain of AC PNTs is reduced significantly by hosted vacancies, whereas their effect on the critical stress is relatively weaker. Defective ZZ PNTs fail in a brittle-like manner once the most stretched bonds around a vacancy rupture, and vacancies are able to significantly reduce the failure strain but only moderately reduce the failure stress of ZZ PNTs. The understandings revealed here on the mechanical properties and the deformation and failure mechanisms of PNTs provide useful guidelines for their design and fabrication as building blocks in nanodevices.

Characterization of Defects in Lumber Using Color, Shape, and Density Information

Treesearch

B.H. Bond; D. Earl Kline; Philip A. Araman

1998-01-01

To help guide the development of multi-sensor machine vision systems for defect detection in lumber, a fundamental understanding of wood defects is needed. The purpose of this research was to advance the basic understanding of defects in lumber by describing them in terms of parameters that can be derived from color and x-ray scanning technologies and to demonstrate...

Ab-initio calculation for cation vacancy formation energy in anti-fluorite structure

NASA Astrophysics Data System (ADS)

Saleel, V. P. Saleel Ahammad; Chitra, D.; Veluraja, K.; Eithiraj, R. D.

2018-04-01

Lithium oxide (Li2O) has been suggested as a suitable breeder blanket material for fusion reactors. Li+ vacancies are created by neutron irradiation, forming bulk defect complex whose extra character is experimentally unclear. We present a theoretical study of Li2O using density functional theory (DFT) with a plane-wave basis set. The generalized gradient approximation (GGA) and local-density approximation (LDA) were used for exchange and correlation. Here we address the total energy for defect free, cation defect, cation vacancy and vacancy formation energy in Li2O crystal in anti-fluorite structure.

Calculation of the Schottky barrier and current–voltage characteristics of metal–alloy structures based on silicon carbide

DOE Office of Scientific and Technical Information (OSTI.GOV)

Altuhov, V. I., E-mail: altukhovv@mail.ru; Kasyanenko, I. S.; Sankin, A. V.

2016-09-15

A simple but nonlinear model of the defect density at a metal–semiconductor interface, when a Schottky barrier is formed by surface defects states localized at the interface, is developed. It is shown that taking the nonlinear dependence of the Fermi level on the defect density into account leads to a Schottky barrier increase by 15–25%. The calculated barrier heights are used to analyze the current–voltage characteristics of n-M/p-(SiC){sub 1–x}(AlN){sub x} structures. The results of calculations are compared to experimental data.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nash, David J.; Restrepo, David T.; Parra, Natalia S.

Catalytic hydrogenation is an important process used for the production of everything from foods to fuels. Current heterogeneous implementations of this process utilize metals as the active species. Until recently, catalytic heterogeneous hydrogenation over a metal-free solid was unknown; implementation of such a system would eliminate the health, environmental, and economic concerns associated with metal-based catalysts. We report good hydrogenation rates and yields for a metal-free heterogeneous hydrogenation catalyst as well as its unique hydrogenation mechanism. We achieved catalytic hydrogenation of olefins over defect-laden h-BN (dh-BN) in a reactor designed to maximize the defects in h-BN sheets. Good yields (>90%)more » and turnover frequencies (6 × 10 –5–4 × 10 –3) were obtained for the hydrogenation of propene, cyclohexene, 1,1-diphenylethene, (E)- and (Z)-1,2-diphenylethene, octadecene, and benzylideneacetophenone. Temperature-programmed desorption of ethene over processed h-BN indicates the formation of a highly defective structure. Solid-state NMR (SSNMR) measurements of dh-BN with high and low propene surface coverages show four different binding modes. The introduction of defects into h-BN creates regions of electronic deficiency and excess. Density functional theory calculations show that both the alkene and hydrogen-bond order are reduced over four specific defects: boron substitution for nitrogen (B N), vacancies (V B and V N), and Stone–Wales defects. SSNMR and binding-energy calculations show that V N are most likely the catalytically active sites. Our work shows that catalytic sites can be introduced into a material previously thought to be catalytically inactive through the production of defects.« less

Heterogeneous Metal-Free Hydrogenation over Defect-Laden Hexagonal Boron Nitride

DOE PAGES

Nash, David J.; Restrepo, David T.; Parra, Natalia S.; ...

2016-12-21

Catalytic hydrogenation is an important process used for the production of everything from foods to fuels. Current heterogeneous implementations of this process utilize metals as the active species. Until recently, catalytic heterogeneous hydrogenation over a metal-free solid was unknown; implementation of such a system would eliminate the health, environmental, and economic concerns associated with metal-based catalysts. We report good hydrogenation rates and yields for a metal-free heterogeneous hydrogenation catalyst as well as its unique hydrogenation mechanism. We achieved catalytic hydrogenation of olefins over defect-laden h-BN (dh-BN) in a reactor designed to maximize the defects in h-BN sheets. Good yields (>90%)more » and turnover frequencies (6 × 10 –5–4 × 10 –3) were obtained for the hydrogenation of propene, cyclohexene, 1,1-diphenylethene, (E)- and (Z)-1,2-diphenylethene, octadecene, and benzylideneacetophenone. Temperature-programmed desorption of ethene over processed h-BN indicates the formation of a highly defective structure. Solid-state NMR (SSNMR) measurements of dh-BN with high and low propene surface coverages show four different binding modes. The introduction of defects into h-BN creates regions of electronic deficiency and excess. Density functional theory calculations show that both the alkene and hydrogen-bond order are reduced over four specific defects: boron substitution for nitrogen (B N), vacancies (V B and V N), and Stone–Wales defects. SSNMR and binding-energy calculations show that V N are most likely the catalytically active sites. Our work shows that catalytic sites can be introduced into a material previously thought to be catalytically inactive through the production of defects.« less

A comprehensive analysis about thermal conductivity of multi-layer graphene with N-doping, -CH3 group, and single vacancy

NASA Astrophysics Data System (ADS)

Si, Chao; Li, Liang; Lu, Gui; Cao, Bing-Yang; Wang, Xiao-Dong; Fan, Zhen; Feng, Zhi-Hai

2018-04-01

Graphene has received great attention due to its fascinating thermal properties. The inevitable defects in graphene, such as single vacancy, doping, and functional group, greatly affect the thermal conductivity. The sole effect of these defects on the thermal conductivity has been widely studied, while the mechanisms of the coupling effects are still open. We studied the combined effect of defects with N-doping, the -CH3 group, and single vacancy on the thermal conductivity of multi-layer graphene at various temperatures using equilibrium molecular dynamics with the Green-Kubo theory. The Taguchi orthogonal algorithm is used to evaluate the sensitivity of N-doping, the -CH3 group, and single vacancy. Sole factor analysis shows that the effect of single vacancy on thermal conductivity is always the strongest at 300 K, 700 K, and 1500 K. However, for the graphene with three defects, the single vacancy defect only plays a significant role in the thermal conductivity modification at 300 K and 700 K, while the -CH3 group dominates the thermal conductivity reduction at 1500 K. The phonon dispersion is calculated using a spectral energy density approach to explain such a temperature dependence. The combined effect of the three defects further decreases the thermal conductivity compared to any sole defect at both 300 K and 700 K. The weaker single vacancy effect is due to the stronger Umklapp scattering at 1500 K, at which the combined effect seriously covers almost all the energy gaps in the phonon dispersion relation, significantly reducing the phonon lifetimes. Therefore, the temperature dependence only appears on the multi-layer graphene with combined defects.

Experimental investigation of defect-assisted and intrinsic water vapor permeation through ultrabarrier films

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kim, Hyungchul; Singh, Ankit Kumar; Wang, Cheng-Yin

In the development of ultrabarrier films for packaging electronics, the effective water vapor transmission rate is a combination of permeation through pinhole defects and the intrinsic permeation through the actual barrier film. While it is possible to measure the effective permeation rate through barriers, it is important to develop a better understanding of the contribution from defects to the overall effective barrier performance. Here, we demonstrate a method to investigate independently defect-assisted permeation and intrinsic permeation rates by observing the degradation of a calcium layer encapsulated with a hybrid barrier film, that is, prepared using atomic layer deposition (ALD) andmore » plasma enhanced deposition (PECVD). The results are rationalized using an analytical diffusion model to calculate the permeation rate as a function of spatial position within the barrier. It was observed that a barrier film consisting of a PECVD SiN{sub x} layer combined with an ALD Al{sub 2}O{sub 3}/HfO{sub x} nanolaminate resulted in a defect-assisted water vapor transmission rate (WVTR) of 4.84 × 10{sup −5} g/m{sup 2} day and intrinsic WVTR of 1.41 × 10{sup −4} g/m{sup 2} day at 50 °C/85% RH. Due to the low defect density of the tested barrier film, the defect-assisted WVTR was found to be three times lower than the intrinsic WVTR, and an effective (or total) WVTR value was 1.89 × 10{sup −4} g/m{sup 2} day. Thus, improvements of the barrier performance should focus on reducing the number of defects while also improving the intrinsic barrier performance of the hybrid layer.« less

Cell density signal protein suitable for treatment of connective tissue injuries and defects

DOEpatents

Schwarz, Richard I.

2002-08-13

Identification, isolation and partial sequencing of a cell density protein produced by fibroblastic cells. The cell density signal protein comprising a 14 amino acid peptide or a fragment, variant, mutant or analog thereof, the deduced cDNA sequence from the 14 amino acid peptide, a recombinant protein, protein and peptide-specific antibodies, and the use of the peptide and peptide-specific antibodies as therapeutic agents for regulation of cell differentiation and proliferation. A method for treatment and repair of connective tissue and tendon injuries, collagen deficiency, and connective tissue defects.

Vortex dynamics in β-FeSe single crystals: effects of proton irradiation and small inhomogeneous stress

NASA Astrophysics Data System (ADS)

Amigó, M. L.; Haberkorn, N.; Pérez, P.; Suárez, S.; Nieva, G.

2017-12-01

We report on the critical current density J c and the vortex dynamics of pristine and 3 MeV proton irradiated (cumulative dose equal to 2× {10}16 cm-2) β-FeSe single crystals. We also analyze a remarkable dependence of the superconducting critical temperature T c, J c and the flux creep rate S on the sample mounting method. Free-standing crystals present T c = 8.4(1) K, which increases to 10.5(1) K when they are fixed to the sample holder by embedding them with GE-7031 varnish. On the other hand, the irradiation has a marginal effect on T c. The pinning scenario can be ascribed to twin boundaries and random point defects. We find that the main effect of irradiation is to increase the density of random point defects, while the embedding mainly reduces the density of twin boundaries. Pristine and irradiated crystals present two outstanding features in the temperature dependence of the flux creep rate: S(T) presents large values at low temperatures, which can be attributed to small pinning energies, and a plateau at intermediate temperatures, which can be associated with glassy relaxation. From Maley analysis, we observe that the characteristic glassy exponent μ changes from ˜1.7 to 1.35-1.4 after proton irradiation.

High-Performance CH3NH3PbI3-Inverted Planar Perovskite Solar Cells with Fill Factor Over 83% via Excess Organic/Inorganic Halide.

PubMed

Jahandar, Muhammad; Khan, Nasir; Lee, Hang Ken; Lee, Sang Kyu; Shin, Won Suk; Lee, Jong-Cheol; Song, Chang Eun; Moon, Sang-Jin

2017-10-18

The reduction of charge carrier recombination and intrinsic defect density in organic-inorganic halide perovskite absorber materials is a prerequisite to achieving high-performance perovskite solar cells with good efficiency and stability. Here, we fabricated inverted planar perovskite solar cells by incorporation of a small amount of excess organic/inorganic halide (methylammonium iodide (CH 3 NH 3 I; MAI), formamidinium iodide (CH(NH 2 ) 2 I; FAI), and cesium iodide (CsI)) in CH 3 NH 3 PbI 3 perovskite film. Larger crystalline grains and enhanced crystallinity in CH 3 NH 3 PbI 3 perovskite films with excess organic/inorganic halide reduce the charge carrier recombination and defect density, leading to enhanced device efficiency (MAI+: 14.49 ± 0.30%, FAI+: 16.22 ± 0.38% and CsI+: 17.52 ± 0.56%) compared to the efficiency of a control MAPbI 3 device (MAI: 12.63 ± 0.64%) and device stability. Especially, the incorporation of a small amount of excess CsI in MAPbI 3 perovskite film leads to a highly reproducible fill factor of over 83%, increased open-circuit voltage (from 0.946 to 1.042 V), and short-circuit current density (from 18.43 to 20.89 mA/cm 2 ).

Interface effects on calculated defect levels for oxide defects

NASA Astrophysics Data System (ADS)

Edwards, Arthur; Barnaby, Hugh; Schultz, Peter; Pineda, Andrew

2014-03-01

Density functional theory (DFT) has had impressive recent success predicting defect levels in insulators and semiconductors [Schultz and von Lillienfeld, 2009]. Such success requires care in accounting for long-range electrostatic effects. Recently, Komsa and Pasquarello have started to address this problem in systems with interfaces. We report a multiscale technique for calculating electrostatic energies for charged defects in oxide of the metal-oxide-silicon (MOS) system, but where account is taken of substrate doping density, oxide thickness, and gate bias. We use device modeling to calculate electric fields for a point charge a fixed distance from the interface, and used the field to numerically calculate the long-range electrostatic interactions. We find, for example, that defect levels in the oxide do depend on both the magnitude and the polarity the substrate doping density. Furthermore, below 20 Å, oxide thickness also has significant effects. So, transferring results directly from bulk calculations leads to inaccuracies up to 0.5 eV- half of the silicon band gap. We will present trends in defect levels as a function of device parameters. We show that these results explain previous experimental results, and we comment on their potential impact on models for NBTI. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the United States Department of Energy's National Nuclear Security Administration under co.

Feature extraction for ultrasonic sensor based defect detection in ceramic components

NASA Astrophysics Data System (ADS)

Kesharaju, Manasa; Nagarajah, Romesh

2014-02-01

High density silicon carbide materials are commonly used as the ceramic element of hard armour inserts used in traditional body armour systems to reduce their weight, while providing improved hardness, strength and elastic response to stress. Currently, armour ceramic tiles are inspected visually offline using an X-ray technique that is time consuming and very expensive. In addition, from X-rays multiple defects are also misinterpreted as single defects. Therefore, to address these problems the ultrasonic non-destructive approach is being investigated. Ultrasound based inspection would be far more cost effective and reliable as the methodology is applicable for on-line quality control including implementation of accept/reject criteria. This paper describes a recently developed methodology to detect, locate and classify various manufacturing defects in ceramic tiles using sub band coding of ultrasonic test signals. The wavelet transform is applied to the ultrasonic signal and wavelet coefficients in the different frequency bands are extracted and used as input features to an artificial neural network (ANN) for purposes of signal classification. Two different classifiers, using artificial neural networks (supervised) and clustering (un-supervised) are supplied with features selected using Principal Component Analysis(PCA) and their classification performance compared. This investigation establishes experimentally that Principal Component Analysis(PCA) can be effectively used as a feature selection method that provides superior results for classifying various defects in the context of ultrasonic inspection in comparison with the X-ray technique.

Identification of the primary compensating defect level responsible for determining blocking voltage of vertical GaN power diodes

DOE PAGES

King, M. P.; Kaplar, R. J.; Dickerson, J. R.; ...

2016-10-31

Electrical performance and characterization of deep levels in vertical GaN P-i-N diodes grown on low threading dislocation density (~10 4 –10 6 cm –2) bulk GaN substrates are investigated. The lightly doped n drift region of these devices is observed to be highly compensated by several prominent deep levels detected using deep level optical spectroscopy at E c-2.13, 2.92, and 3.2 eV. A combination of steady-state photocapacitance and lighted capacitance-voltage profiling indicates the concentrations of these deep levels to be N t = 3 × 10 12, 2 × 10 15, and 5 × 10 14 cm –3, respectively. Themore » E c-2.92 eV level is observed to be the primary compensating defect in as-grown n-type metal-organic chemical vapor deposition GaN, indicating this level acts as a limiting factor for achieving controllably low doping. The device blocking voltage should increase if compensating defects reduce the free carrier concentration of the n drift region. Understanding the incorporation of as-grown and native defects in thick n-GaN is essential for enabling large V BD in the next-generation wide-bandgap power semiconductor devices. Furthermore, controlling the as-grown defects induced by epitaxial growth conditions is critical to achieve blocking voltage capability above 5 kV.« less

Reduced Moment-Based Models for Oxygen Precipitates and Dislocation Loops in Silicon

NASA Astrophysics Data System (ADS)

Trzynadlowski, Bart

The demand for ever smaller, higher-performance integrated circuits and more efficient, cost-effective solar cells continues to push the frontiers of process technology. Fabrication of silicon devices requires extremely precise control of impurities and crystallographic defects. Failure to do so not only reduces performance, efficiency, and yield, it threatens the very survival of commercial enterprises in today's fiercely competitive and price-sensitive global market. The presence of oxygen in silicon is an unavoidable consequence of the Czochralski process, which remains the most popular method for large-scale production of single-crystal silicon. Oxygen precipitates that form during thermal processing cause distortion of the surrounding silicon lattice and can lead to the formation of dislocation loops. Localized deformation caused by both of these defects introduces potential wells that trap diffusing impurities such as metal atoms, which is highly desirable if done far away from sensitive device regions. Unfortunately, dislocations also reduce the mechanical strength of silicon, which can cause wafer warpage and breakage. Engineers must negotiate this and other complex tradeoffs when designing fabrication processes. Accomplishing this in a complex, modern process involving a large number of thermal steps is impossible without the aid of computational models. In this dissertation, new models for oxygen precipitation and dislocation loop evolution are described. An oxygen model using kinetic rate equations to evolve the complete precipitate size distribution was developed first. This was then used to create a reduced model tracking only the moments of the size distribution. The moment-based model was found to run significantly faster than its full counterpart while accurately capturing the evolution of oxygen precipitates. The reduced model was fitted to experimental data and a sensitivity analysis was performed to assess the robustness of the results. Source code for both models is included. A moment-based model for dislocation loop formation from {311} defects in ion-implanted silicon was also developed and validated against experimental data. Ab initio density functional theory calculations of stacking faults and edge dislocations were performed to extract energies and elastic properties. This allowed the effect of applied stress on the evolution of {311} defects and dislocation loops to be investigated.

Observation of lower defect density in CH{sub 3}NH{sub 3}Pb(I,Cl){sub 3} solar cells by admittance spectroscopy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jiang, Minlin; Lan, Fei; Tao, Quan

The introduction of Cl into CH{sub 3}NH{sub 3}PbI{sub 3} precursors is reported to enhance the performance of CH{sub 3}NH{sub 3}PbI{sub 3} solar cell, which is attributed to the significantly increased diffusion lengths of carriers in CH{sub 3}NH{sub 3}Pb(I,Cl){sub 3} solar cell. It has been assumed but never experimentally approved that the defect density in CH{sub 3}NH{sub 3}Pb(I,Cl){sub 3} solar cell should be reduced according to the higher carrier lifetime observed from photoluminescence (PL) measurement. We have fabricated CH{sub 3}NH{sub 3}Pb(I,Cl){sub 3} solar cell by adding a small amount of Cl source into CH{sub 3}NH{sub 3}PbI{sub 3} precursor. The performance ofmore » CH{sub 3}NH{sub 3}Pb(I,Cl){sub 3} solar cell is significantly improved from 15.39% to 18.60%. Results from scanning electron microscopy and X-ray diffraction indicate that the morphologies and crystal structures of CH{sub 3}NH{sub 3}PbI{sub 3} and CH{sub 3}NH{sub 3}Pb(I,Cl){sub 3} thin films remain unchanged. Open circuit voltage decay and admittance spectroscopy characterization jointly approve that Cl plays an extremely important role in suppressing the formation of defects in perovskite solar cells.« less

Calculations of the displacement damage and short-circuit current degradation in proton irradiated (AlGa)As-GaAs solar cells

NASA Technical Reports Server (NTRS)

Yeh, C. S.; Li, S. S.; Loo, R. Y.

1987-01-01

A theoretical model for computing the displacement damage defect density and the short-circuit current (I sub sc) degradation in proton-irradiated (AlGa)As-GaAs p-n junction solar cells is presented. Assumptions were made with justification that the radiation induced displacement defects form an effective recombination center which controls the electron and hole lifetimes in the junction space charge region and in the n-GaAs active layer of the irradiated GaAs p-n junction cells. The degradation of I sub sc in the (AlGa)As layer was found to be negligible compared to the total degradation. In order to determine the I sub sc degradation, the displacement defect density, path length, range, reduced energy after penetrating a distance x, and the average number of displacements formed by one proton scattering event were first calculated. The I sub sc degradation was calculated by using the electron capture cross section in the p-diffused layer and the hole capture cross section in the n-base layer as well as the wavelength dependent absorption coefficients. Excellent agreement was found between the researchers calculated values and the measured I sub sc in the proton irradiated GaAs solar cells for proton energies of 100 KeV to 10 MeV and fluences from 10 to the 10th power p/square cm to 10 to the 12th power p/square cm.

Low-temperature fabrication of sputtered high-k HfO2 gate dielectric for flexible a-IGZO thin film transistors

NASA Astrophysics Data System (ADS)

Yao, Rihui; Zheng, Zeke; Xiong, Mei; Zhang, Xiaochen; Li, Xiaoqing; Ning, Honglong; Fang, Zhiqiang; Xie, Weiguang; Lu, Xubing; Peng, Junbiao

2018-03-01

In this work, low temperature fabrication of a sputtered high-k HfO2 gate dielectric for flexible a-IGZO thin film transistors (TFTs) on polyimide substrates was investigated. The effects of Ar-pressure during the sputtering process and then especially the post-annealing treatments at low temperature (≤200 °C) for HfO2 on reducing the density of defects in the bulk and on the surface were systematically studied. X-ray reflectivity, UV-vis and X-ray photoelectron spectroscopy, and micro-wave photoconductivity decay measurements were carried out and indicated that the high quality of optimized HfO2 film and its high dielectric properties contributed to the low concentration of structural defects and shallow localized defects such as oxygen vacancies. As a result, the well-structured HfO2 gate dielectric exhibited a high density of 9.7 g/cm3, a high dielectric constant of 28.5, a wide optical bandgap of 4.75 eV, and relatively low leakage current. The corresponding flexible a-IGZO TFT on polyimide exhibited an optimal device performance with a saturation mobility of 10.3 cm2 V-1 s-1, an Ion/Ioff ratio of 4.3 × 107, a SS value of 0.28 V dec-1, and a threshold voltage (Vth) of 1.1 V, as well as favorable stability under NBS/PBS gate bias and bending stress.

Investigation of room temperature UV emission of ZnO films with different defect densities induced by laser irradiation.

PubMed

Zhao, Yan; Jiang, Yijian

2010-08-01

We studied the room temperature UV emission of ZnO films with different defect densities which is fabricated by KrF laser irradiation process. It is shown room temperature UV photoluminescence of ZnO film is composed of contribution from free-exciton (FX) recombination and its longitudinal-optical phonon replica (FX-LO) (1LO, 2LO). With increase of the defect density, the FX emission decreased and FX-LO emission increased dramatically; and the relative strengths of FX to FX-LO emission intensities determine the peak position and intensity of UV emission. What is more, laser irradiation with moderate energy density could induce the crystalline ZnO film with very flat and smooth surface. This investigation indicates that KrF laser irradiation could effectively modulate the exciton emission and surface morphology, which is important for the application of high performance of UV emitting optoelectronic devices. Copyright 2010 Elsevier B.V. All rights reserved.

Modeling and optimal designs for dislocation and radiation tolerant single and multijunction solar cells

NASA Astrophysics Data System (ADS)

Mehrotra, A.; Alemu, A.; Freundlich, A.

2011-02-01

Crystalline defects (e.g. dislocations or grain boundaries) as well as electron and proton induced defects cause reduction of minority carrier diffusion length which in turn results in degradation of efficiency of solar cells. Hetro-epitaxial or metamorphic III-V devices with low dislocation density have high BOL efficiencies but electron-proton radiation causes degradation in EOL efficiencies. By optimizing the device design (emitter-base thickness, doping) we can obtain highly dislocated metamorphic devices that are radiation resistant. Here we have modeled III-V single and multi junction solar cells using drift and diffusion equations considering experimental III-V material parameters, dislocation density, 1 Mev equivalent electron radiation doses, thicknesses and doping concentration. Thinner device thickness leads to increment in EOL efficiency of high dislocation density solar cells. By optimizing device design we can obtain nearly same EOL efficiencies from high dislocation solar cells than from defect free III-V multijunction solar cells. As example defect free GaAs solar cell after optimization gives 11.2% EOL efficiency (under typical 5x1015cm-2 1 MeV electron fluence) while a GaAs solar cell with high dislocation density (108 cm-2) after optimization gives 10.6% EOL efficiency. The approach provides an additional degree of freedom in the design of high efficiency space cells and could in turn be used to relax the need for thick defect filtering buffer in metamorphic devices.

Molecular-Level Study of the Effect of Prior Axial Compression/Torsion on the Axial-Tensile Strength of PPTA Fibers

NASA Astrophysics Data System (ADS)

Grujicic, M.; Yavari, R.; Ramaswami, S.; Snipes, J. S.; Yen, C.-F.; Cheeseman, B. A.

2013-11-01

A comprehensive all-atom molecular-level computational investigation is carried out in order to identify and quantify: (i) the effect of prior longitudinal-compressive or axial-torsional loading on the longitudinal-tensile behavior of p-phenylene terephthalamide (PPTA) fibrils/fibers; and (ii) the role various microstructural/topological defects play in affecting this behavior. Experimental and computational results available in the relevant open literature were utilized to construct various defects within the molecular-level model and to assign the concentration to these defects consistent with the values generally encountered under "prototypical" PPTA-polymer synthesis and fiber fabrication conditions. When quantifying the effect of the prior longitudinal-compressive/axial-torsional loading on the longitudinal-tensile behavior of PPTA fibrils, the stochastic nature of the size/potency of these defects was taken into account. The results obtained revealed that: (a) due to the stochastic nature of the defect type, concentration/number density and size/potency, the PPTA fibril/fiber longitudinal-tensile strength is a statistical quantity possessing a characteristic probability density function; (b) application of the prior axial compression or axial torsion to the PPTA imperfect single-crystalline fibrils degrades their longitudinal-tensile strength and only slightly modifies the associated probability density function; and (c) introduction of the fibril/fiber interfaces into the computational analyses showed that prior axial torsion can induce major changes in the material microstructure, causing significant reductions in the PPTA-fiber longitudinal-tensile strength and appreciable changes in the associated probability density function.

Optical Metrology for Directed Self-assembly Patterning Using Mueller Matrix Spectroscopic Ellipsometry Based Scatterometry

NASA Astrophysics Data System (ADS)

Dixit, Dhairya J.

The semiconductor industry continues to drive patterning solutions that enable devices with higher memory storage capacity, faster computing performance, lower cost per transistors, and higher transistor density. These developments in the field of semiconductor manufacturing along with the overall minimization of the size of transistors require cutting-edge metrology tools for characterization. Directed self-assembly (DSA) patterning process can be used to fabricate nanoscale line-space patterns and contact holes via thermodynamically driven micro-phase separation of block copolymer (BCP) films with boundary constraints from guiding templates. Its main advantages are high pattern resolution (~10 nm), high throughput, no requirement of a high-resolution mask, and compatibility with standard fab-equipment and processes. Although research into DSA patterning has demonstrated a high potential as a nanoscale patterning process, there are critical challenges that must be overcome before transferring DSA into high volume manufacturing, including achievement of low defect density and high process stability. For this, advances in critical dimension (CD) and overlay measurement as well as rapid defect characterization are required. Both scatterometry and critical dimension-scanning electron microscopy (CD-SEM) are routinely used for inline dimensional metrology. CD-SEM inspection is limited, as it does not easily provide detailed line-shape information, whereas scatterometry has the capability of measuring important feature dimensions including: line-width, line-shape, sidewall-angle, and thickness of the patterned samples quickly and non-destructively. The present work describes the application of Mueller matrix spectroscopic ellipsometry (MMSE) based scatterometry to optically characterize DSA patterned line- space grating and contact hole structures fabricated with phase-separated polystyrene-b-polymethylmethacrylate (PS-b-PMMA) at various integration steps of BCP DSA based patterning process. This work focuses on understanding the efficacy of MMSE base scatterometry for characterizing complex DSA structures. For example, the use of symmetry-antisymmetry properties associated with Mueller matrix (MM) elements to understand the topography of the periodic nanostructures and measure defectivity. Simulations (the forward problem approach of scatterometry) are used to investigate MM elements' sensitivity to changes in DSA structure such as one vs. two contact hole patterns and predict sensitivity to dimensional changes. A regression-based approach is used to extract feature shape parameters of the DSA structures by fitting simulated optical spectra to experimental optical spectra. Detection of the DSA defects is a key to reducing defect density for eventual manufacturability and production use of DSA process. Simulations of optical models of structures containing defects are used to evaluate the sensitivity of MM elements to DSA defects. This study describes the application of MMSE to determine the DSA pattern defectivity via spectral comparisons based on optical anisotropy and depolarization. The use of depolarization and optical anisotropy for characterization of experimental MMSE data is a very recent development in scatterometry. In addition, reconstructed scatterometry models are used to calculate line edge roughness in 28 nm pitch Si fins fabricated using DSA patterning process.

Larval crowding accelerates C. elegans development and reduces lifespan.

PubMed

Ludewig, Andreas H; Gimond, Clotilde; Judkins, Joshua C; Thornton, Staci; Pulido, Dania C; Micikas, Robert J; Döring, Frank; Antebi, Adam; Braendle, Christian; Schroeder, Frank C

2017-04-01

Environmental conditions experienced during animal development are thought to have sustained impact on maturation and adult lifespan. Here we show that in the model organism C. elegans developmental rate and adult lifespan depend on larval population density, and that this effect is mediated by excreted small molecules. By using the time point of first egg laying as a marker for full maturity, we found that wildtype hermaphrodites raised under high density conditions developed significantly faster than animals raised in isolation. Population density-dependent acceleration of development (Pdda) was dramatically enhanced in fatty acid β-oxidation mutants that are defective in the biosynthesis of ascarosides, small-molecule signals that induce developmental diapause. In contrast, Pdda is abolished by synthetic ascarosides and steroidal ligands of the nuclear hormone receptor DAF-12. We show that neither ascarosides nor any known steroid hormones are required for Pdda and that another chemical signal mediates this phenotype, in part via the nuclear hormone receptor NHR-8. Our results demonstrate that C. elegans development is regulated by a push-pull mechanism, based on two antagonistic chemical signals: chemosensation of ascarosides slows down development, whereas population-density dependent accumulation of a different chemical signal accelerates development. We further show that the effects of high larval population density persist through adulthood, as C. elegans larvae raised at high densities exhibit significantly reduced adult lifespan and respond differently to exogenous chemical signals compared to larvae raised at low densities, independent of density during adulthood. Our results demonstrate how inter-organismal signaling during development regulates reproductive maturation and longevity.

Larval crowding accelerates C. elegans development and reduces lifespan

PubMed Central

Ludewig, Andreas H.; Gimond, Clotilde; Judkins, Joshua C.; Thornton, Staci; Pulido, Dania C.; Micikas, Robert J.; Döring, Frank; Antebi, Adam; Braendle, Christian; Schroeder, Frank C.

2017-01-01

Environmental conditions experienced during animal development are thought to have sustained impact on maturation and adult lifespan. Here we show that in the model organism C. elegans developmental rate and adult lifespan depend on larval population density, and that this effect is mediated by excreted small molecules. By using the time point of first egg laying as a marker for full maturity, we found that wildtype hermaphrodites raised under high density conditions developed significantly faster than animals raised in isolation. Population density-dependent acceleration of development (Pdda) was dramatically enhanced in fatty acid β-oxidation mutants that are defective in the biosynthesis of ascarosides, small-molecule signals that induce developmental diapause. In contrast, Pdda is abolished by synthetic ascarosides and steroidal ligands of the nuclear hormone receptor DAF-12. We show that neither ascarosides nor any known steroid hormones are required for Pdda and that another chemical signal mediates this phenotype, in part via the nuclear hormone receptor NHR-8. Our results demonstrate that C. elegans development is regulated by a push-pull mechanism, based on two antagonistic chemical signals: chemosensation of ascarosides slows down development, whereas population-density dependent accumulation of a different chemical signal accelerates development. We further show that the effects of high larval population density persist through adulthood, as C. elegans larvae raised at high densities exhibit significantly reduced adult lifespan and respond differently to exogenous chemical signals compared to larvae raised at low densities, independent of density during adulthood. Our results demonstrate how inter-organismal signaling during development regulates reproductive maturation and longevity. PMID:28394895

Defect engineering of the electrochemical characteristics of carbon nanotube varieties

NASA Astrophysics Data System (ADS)

Hoefer, Mark A.; Bandaru, Prabhakar R.

2010-08-01

The electrochemical behavior of carbon nanotubes (CNTs) containing both intrinsic and extrinsically introduced defects has been investigated through the study of bamboo and hollow multiwalled CNT morphologies. The controlled addition of argon ions was used for varying the charge and type of extrinsic defects. It was indicated from Raman spectroscopy and voltammetry that the electrocatalytic response of hollow type CNTs could be tailored more significantly, compared to bamboo type CNTs which have innately high reactive site densities and are less amenable to modification. An in-plane correlation length parameter was used to understand the variation of the defect density as a function of argon ion irradiation. The work has implications in the design of nanotube based chemical sensors, facilitated through the introduction of suitable reactive sites.

A defect density-based constitutive crystal plasticity framework for modeling the plastic deformation of Fe-Cr-Al cladding alloys subsequent to irradiation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Patra, Anirban; Wen, Wei; Martinez Saez, Enrique

2016-02-05

It is essential to understand the deformation behavior of these Fe-Cr-Al alloys, in order to be able to develop models for predicting their mechanical response under varied loading conditions. Interaction of dislocations with the radiation-induced defects governs the crystallographic deformation mechanisms. A crystal plasticity framework is employed to model these mechanisms in Fe-Cr-Al alloys. This work builds on a previously developed defect density-based crystal plasticity model for bcc metals and alloys, with necessary modifications made to account for the defect substructure observed in Fe-Cr-Al alloys. The model is implemented in a Visco-Plastic Self Consistent (VPSC) framework, to predict the mechanicalmore » behavior under quasi-static loading.« less

Hydrogen treatment as a detergent of electronic trap states in lead chalcogenide nanoparticles

NASA Astrophysics Data System (ADS)

Voros, Marton; Brawand, Nicholas; Galli, Giulia

Lead chalcogenide (PbX) nanoparticles are promising materials for solar energy conversion. However, the presence of trap states in their electronic gap limits their usability, and developing a universal strategy to remove trap states is a persistent challenge. Using calculations based on density functional theory, we show that hydrogen acts as an amphoteric impurity on PbX nanoparticle surfaces; hydrogen atoms may passivate defects arising from ligand imbalance or off-stoichiometric surface terminations, irrespective of whether they originate from cation or anion excess. In addition, we show, using constrained density functional theory calculations, that hydrogen treatment of defective nanoparticles is also beneficial for charge transport in films. We also find that hydrogen adsorption on stoichiometric nanoparticles leads to electronic doping, preferentially n-type. Our findings suggest that post-synthesis hydrogen treatment of lead chalcogenide nanoparticle films is a viable approach to reduce electronic trap states or to dope well-passivated films. Work supported by the Center for Advanced Solar Photophysics, an Energy Frontier Research Center funded by the US Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences (NB) and U.S. DOE under Contract No. DE-AC02-06CH11357 (MV).

Enhanced switching stability in Ta2O5 resistive RAM by fluorine doping

NASA Astrophysics Data System (ADS)

Sedghi, N.; Li, H.; Brunell, I. F.; Dawson, K.; Guo, Y.; Potter, R. J.; Gibbon, J. T.; Dhanak, V. R.; Zhang, W. D.; Zhang, J. F.; Hall, S.; Robertson, J.; Chalker, P. R.

2017-08-01

The effect of fluorine doping on the switching stability of Ta2O5 resistive random access memory devices is investigated. It shows that the dopant serves to increase the memory window and improve the stability of the resistive states due to the neutralization of oxygen vacancies. The ability to alter the current in the low resistance state with set current compliance coupled with large memory window makes multilevel cell switching more favorable. The devices have set and reset voltages of <1 V with improved stability due to the fluorine doping. Density functional modeling shows that the incorporation of fluorine dopant atoms at the two-fold O vacancy site in the oxide network removes the defect state in the mid bandgap, lowering the overall density of defects capable of forming conductive filaments. This reduces the probability of forming alternative conducting paths and hence improves the current stability in the low resistance states. The doped devices exhibit more stable resistive states in both dc and pulsed set and reset cycles. The retention failure time is estimated to be a minimum of 2 years for F-doped devices measured by temperature accelerated and stress voltage accelerated retention failure methods.

Superheating Suppresses Structural Disorder in Layered BiI3 Semiconductors Grown by the Bridgman Method

DOE Office of Scientific and Technical Information (OSTI.GOV)

Johns, Paul M.; Sulekar, Soumitra; Yeo, Shinyoung

2016-01-01

The susceptibility of layered structures to stacking faults is a problem in some of the more attractive semiconductor materials for ambient-temperature radiation detectors. In the work presented here, Bridgman-grown BiI3 layered single crystals are investigated to understand and eliminate this structural disorder, which reduces radiation detector performance. The use of superheating gradients has been shown to improve crystal quality in non-layered semiconductor crystals; thus the technique was here explored to improve the growth of BiI3. When investigating the homogeneity of non-superheated crystals, highly geometric void defects were found to populate the bulk of the crystals. Applying a superheating gradient tomore » the melt prior to crystal growth improved structural quality and decreased defect density from the order of 4600 voids per cm3 to 300 voids per cm3. Corresponding moderate improvements to electronic properties also resulted from the superheat gradient method of crystal growth. Comparative measurements through infrared microscopy, etch-pit density, x-ray rocking curves, and sheet resistivity readings show that superheat gradients in BiI3 growth led to higher quality crystals.« less

Effect of Interface Shape and Magnetic Field on the Microstructure of Bulk Ge:Ga

NASA Technical Reports Server (NTRS)

Cobb, S. D.; Szofran, F. R.; Volz, M. P.

1999-01-01

Thermal and compositional gradients induced during the growth process contribute significantly to the development of defects in the solidified boule. Thermal gradients and the solid-liquid interface shape can be greatly effected by ampoule material. Compositional gradients are strongly influenced by interface curvature and convective flow in the liquid. Results of this investigation illustrate the combined influences of interface shape and convective fluid flow. An applied magnetic field was used to reduce the effects of convective fluid flow in the electrically conductive melt during directional solidification. Several 8 mm diameter boules of Ga-doped Ge were grown at different field strengths, up to 5 Tesla, in four different ampoule materials. Compositional profiles indicate mass transfer conditions ranged from completely mixed to diffusion controlled. The influence of convection in the melt on the developing crystal microstructure and defect density was investigated as a function of field strength and ampoule material. Chemical etching and electron backscattered electron diffraction were used to map the crystal structure of each boule along the center plane. Dislocation etch pit densities were measured for each boule. Results show the influence of magnetic field strength and ampoule material on overall crystal quality.

Thermoelectric study of Ag doped SnSe-Sb2Se3 based alloy

NASA Astrophysics Data System (ADS)

Das, Anish; Talukdar, M.; Kumar, Aparabal; Sarkar, Kalyan Jyoti; Dhama, P.; Banerji, P.

2018-05-01

In this article we have synthesized p-type alloy of SnSe and Sb2Se3 (10 atomic %) to study the thermoelectric transport properties. The alloy was prepared by melt grown technique followed by spark plasma sintering and latter doped with 2 atomic % Ag to compensate the carrier density in order to achieve higher electrical conductivity (σ). Out of these, the doped sample resulted in the maximum figure of merit, ZT˜0.7 at 773 K due to the existence of the secondary phase AgSbSe2 and reduced lattice thermal conductivity (0.61 W m-1 K-1 at 300 K). The fitted lattice thermal conductivity shows that point defect and Umklapp scattering are the primary process of phonon scattering for all the samples whereas the fitted mobility data confirms acoustic phonon scattering along with point defect and grain boundary scattering to be the main carrier scattering mechanism. More over room temperature carrier density and electrical conductivity are found to increase for the doped sample which further corroborate (90%)SnSe-(10%)Sb2Se3:2%Ag to be a potential candidate for highly efficient thermoelectric materials.

Observation of the origin of d0 magnetism in ZnO nanostructures using X-ray-based microscopic and spectroscopic techniques

NASA Astrophysics Data System (ADS)

Singh, Shashi B.; Wang, Yu-Fu; Shao, Yu-Cheng; Lai, Hsuan-Yu; Hsieh, Shang-Hsien; Limaye, Mukta V.; Chuang, Chen-Hao; Hsueh, Hung-Chung; Wang, Hsaiotsu; Chiou, Jau-Wern; Tsai, Hung-Ming; Pao, Chih-Wen; Chen, Chia-Hao; Lin, Hong-Ji; Lee, Jyh-Fu; Wu, Chun-Te; Wu, Jih-Jen; Pong, Way-Faung; Ohigashi, Takuji; Kosugi, Nobuhiro; Wang, Jian; Zhou, Jigang; Regier, Tom; Sham, Tsun-Kong

2014-07-01

Efforts have been made to elucidate the origin of d0 magnetism in ZnO nanocactuses (NCs) and nanowires (NWs) using X-ray-based microscopic and spectroscopic techniques. The photoluminescence and O K-edge and Zn L3,2-edge X-ray-excited optical luminescence spectra showed that ZnO NCs contain more defects than NWs do and that in ZnO NCs, more defects are present at the O sites than at the Zn sites. Specifically, the results of O K-edge scanning transmission X-ray microscopy (STXM) and the corresponding X-ray-absorption near-edge structure (XANES) spectroscopy demonstrated that the impurity (non-stoichiometric) region in ZnO NCs contains a greater defect population than the thick region. The intensity of O K-edge STXM-XANES in the impurity region is more predominant in ZnO NCs than in NWs. The increase in the unoccupied (occupied) density of states at/above (at/below) the conduction-band minimum (valence-band maximum) or the Fermi level is related to the population of defects at the O sites, as revealed by comparing the ZnO NCs to the NWs. The results of O K-edge and Zn L3,2-edge X-ray magnetic circular dichroism demonstrated that the origin of magnetization is attributable to the O 2p orbitals rather than the Zn d orbitals. Further, the local density approximation (LDA) + U verified that vacancies in the form of dangling or unpaired 2p states (due to Zn vacancies) induced a significant local spin moment in the nearest-neighboring O atoms to the defect center, which was determined from the uneven local spin density by analyzing the partial density of states of O 2p in ZnO.Efforts have been made to elucidate the origin of d0 magnetism in ZnO nanocactuses (NCs) and nanowires (NWs) using X-ray-based microscopic and spectroscopic techniques. The photoluminescence and O K-edge and Zn L3,2-edge X-ray-excited optical luminescence spectra showed that ZnO NCs contain more defects than NWs do and that in ZnO NCs, more defects are present at the O sites than at the Zn sites. Specifically, the results of O K-edge scanning transmission X-ray microscopy (STXM) and the corresponding X-ray-absorption near-edge structure (XANES) spectroscopy demonstrated that the impurity (non-stoichiometric) region in ZnO NCs contains a greater defect population than the thick region. The intensity of O K-edge STXM-XANES in the impurity region is more predominant in ZnO NCs than in NWs. The increase in the unoccupied (occupied) density of states at/above (at/below) the conduction-band minimum (valence-band maximum) or the Fermi level is related to the population of defects at the O sites, as revealed by comparing the ZnO NCs to the NWs. The results of O K-edge and Zn L3,2-edge X-ray magnetic circular dichroism demonstrated that the origin of magnetization is attributable to the O 2p orbitals rather than the Zn d orbitals. Further, the local density approximation (LDA) + U verified that vacancies in the form of dangling or unpaired 2p states (due to Zn vacancies) induced a significant local spin moment in the nearest-neighboring O atoms to the defect center, which was determined from the uneven local spin density by analyzing the partial density of states of O 2p in ZnO. Electronic supplementary information (ESI) available: Scanning photoelectron microscopy (SPEM) results of ZnO NCs and NWs. Computational details and calculated total and partial density of states (PDOS) of bulk wurtzite ZnO with oxygen anion vacancies (VO). See DOI: 10.1039/c4nr01961j

The olfactory neuron AWC promotes avoidance of normally palatable food following chronic dietary restriction

PubMed Central

Olofsson, Birgitta

2014-01-01

Changes in metabolic state alter foraging behavior and food preference in animals. Here, I show that normally attractive food becomes repulsive to Caenorhabditis elegans if animals are chronically undernourished as a result of alimentary tract defects. This behavioral plasticity is achieved in two ways: increased food leaving and induction of aversive behavior towards food. A particularly strong food avoider is defective in the chitin synthase that makes the pharyngeal lining. Food avoidance induced by underfeeding is mediated by cGMP signaling in the olfactory neurons AWC and AWB, and the gustatory neurons ASJ and ASK. Food avoidance is enhanced by increased population density and is reduced if the animals are unable to correctly interpret their nutritional state as a result of defects in the AMP kinase or TOR/S6kinase pathways. The TGF-β/DBL-1 pathway suppresses food avoidance and the cellular basis for this is distinct from its role in aversive olfactory learning of harmful food. This study suggests that nutritional state feedback via nutrient sensors, population size and olfactory neurons guides food preference in C. elegans. PMID:24577446

A route for a strong increase of critical current in nanostrained iron-based superconductors

DOE PAGES

Ozaki, Toshinori; Li, Qiang; Wu, Lijun; ...

2016-10-06

The critical temperature T c and the critical current density J c determine the limits to large-scale superconductor applications. Superconductivity emerges at T c. The practical current-carrying capability, measured by J c, is the ability of defects in superconductors to pin the magnetic vortices, and that may reduce T c. Simultaneous increase of T c and J c in superconductors is desirable but very difficult to realize. Here we demonstrate a route to raise both T c and J c together in iron-based superconductors. By using low-energy proton irradiation, we create cascade defects in FeSe 0.5Te 0.5 films. Tc ismore » enhanced due to the nanoscale compressive strain and proximity effect, whereas J c is doubled under zero field at 4.2 K through strong vortex pinning by the cascade defects and surrounding nanoscale strain. At 12 K and above 15 T, one order of magnitude of J c enhancement is achieved in both parallel and perpendicular magnetic fields to the film surface.« less

Defect reduction of SiNx embedded m-plane GaN grown by hydride vapor phase epitaxy

NASA Astrophysics Data System (ADS)

Woo, Seohwi; Kim, Minho; So, Byeongchan; Yoo, Geunho; Jang, Jongjin; Lee, Kyuseung; Nam, Okhyun

2014-12-01

Nonpolar (1 0 -1 0) m-plane GaN has been grown on m-plane sapphire substrates by hydride vapor phase epitaxy (HVPE). We studied the defect reduction of m-GaN with embedded SiNx interlayers deposited by ex-situ metal organic chemical vapor deposition (MOCVD). The full-width at half-maximum values of the X-ray rocking curves for m-GaN with embedded SiNx along [1 1 -2 0]GaN and [0 0 0 1]GaN were reduced to 528 and 1427 arcs, respectively, as compared with the respective values of 947 and 3170 arcs, of m-GaN without SiNx. Cross-section transmission electron microscopy revealed that the basal stacking fault density was decreased by approximately one order to 5×104 cm-1 due to the defect blocking of the embedded SiNx. As a result, the near band edge emission intensities of the room-temperature and low-temperature photoluminescence showed approximately two-fold and four-fold improvement, respectively.

High capacitance density MIS capacitor using Si nanowires by MACE and ALD alumina dielectric

DOE Office of Scientific and Technical Information (OSTI.GOV)

Leontis, I.; Nassiopoulou, A. G., E-mail: A.Nassiopoulou@inn.demokritos.gr; Botzakaki, M. A.

2016-06-28

High capacitance density three-dimensional (3D) metal-insulator-semiconductor (MIS) capacitors using Si nanowires (SiNWs) by metal-assisted chemical etching and atomic-layer-deposited alumina dielectric film were fabricated and electrically characterized. A chemical treatment was used to remove structural defects from the nanowire surface, in order to reduce the density of interface traps at the Al{sub 2}O{sub 3}/SiNW interface. SiNWs with two different lengths, namely, 1.3 μm and 2.4 μm, were studied. A four-fold capacitance density increase compared to a planar reference capacitor was achieved with the 1.3 μm SiNWs. In the case of the 2.4 μm SiNWs this increase was ×7, reaching a value of 4.1 μF/cm{sup 2}. Capacitance-voltagemore » (C-V) measurements revealed that, following a two-cycle chemical treatment, frequency dispersion at accumulation regime and flat-band voltage shift disappeared in the case of the 1.3 μm SiNWs, which is indicative of effective removal of structural defects at the SiNW surface. In the case of the 2.4 μm SiNWs, frequency dispersion at accumulation persisted even after the two-step chemical treatment. This is attributed to a porous Si layer at the SiNW tops, which is not effectively removed by the chemical treatment. The electrical losses of MIS capacitors in both cases of SiNW lengths were studied and will be discussed.« less

Cerebellar associative sensory learning defects in five mouse autism models

PubMed Central

Kloth, Alexander D; Badura, Aleksandra; Li, Amy; Cherskov, Adriana; Connolly, Sara G; Giovannucci, Andrea; Bangash, M Ali; Grasselli, Giorgio; Peñagarikano, Olga; Piochon, Claire; Tsai, Peter T; Geschwind, Daniel H; Hansel, Christian; Sahin, Mustafa; Takumi, Toru; Worley, Paul F; Wang, Samuel S-H

2015-01-01

Sensory integration difficulties have been reported in autism, but their underlying brain-circuit mechanisms are underexplored. Using five autism-related mouse models, Shank3+/ΔC, Mecp2R308/Y, Cntnap2−/−, L7-Tsc1 (L7/Pcp2Cre::Tsc1flox/+), and patDp(15q11-13)/+, we report specific perturbations in delay eyeblink conditioning, a form of associative sensory learning requiring cerebellar plasticity. By distinguishing perturbations in the probability and characteristics of learned responses, we found that probability was reduced in Cntnap2−/−, patDp(15q11-13)/+, and L7/Pcp2Cre::Tsc1flox/+, which are associated with Purkinje-cell/deep-nuclear gene expression, along with Shank3+/ΔC. Amplitudes were smaller in L7/Pcp2Cre::Tsc1flox/+ as well as Shank3+/ΔC and Mecp2R308/Y, which are associated with granule cell pathway expression. Shank3+/ΔC and Mecp2R308/Y also showed aberrant response timing and reduced Purkinje-cell dendritic spine density. Overall, our observations are potentially accounted for by defects in instructed learning in the olivocerebellar loop and response representation in the granule cell pathway. Our findings indicate that defects in associative temporal binding of sensory events are widespread in autism mouse models. DOI: http://dx.doi.org/10.7554/eLife.06085.001 PMID:26158416

Modeling of defect tolerance of IMM multijunction photovoltaics for space application

NASA Astrophysics Data System (ADS)

Mehrotra, Akhil; Freundlich, Alex

2013-03-01

Reduction of defects by use of thick sophisticated graded metamorphic buffers in inverted metamorphic solar cells has been a requirement to obtain high efficiency devices. With increase in number of metamorphic junctions to obtain higher efficiencies, these graded buffers constitute a significant part of growth time and cost for manufacturer of the solar cells. It's been shown that ultrathin 3 and 4 junction IMM devices perform better in presence of dislocations or/and radiation harsh environment compared to conventional thick IMM devices. Thickness optimization of the device would result in better defect and radiation tolerant behavior of 0.7ev and 1.0ev InGaAs sub-cells which would in turn require thinner buffers with higher efficiencies, hence reducing the total device thickness. It is also shown that for 3 and 4 junc. IMM, with an equivalent 1015 cm-2 1 MeV electron fluence radiation, very high EOL efficiencies can be afforded with substantially higher dislocation densities (<2×107 cm-2) than those commonly perceived as acceptable for IMM devices with remaining power factor as high as 0.85. The irregular radiation degradation behavior in 4-junc IMM is also explained by back photon reflection from gold contacts and reduced by using thickness optimization of 0.7ev and 1.0ev InGaAs sub-cells.

Experimental measurements of the plasma sheath around pinhole defects in a simulated high-voltage solar array

NASA Astrophysics Data System (ADS)

Gabriel, S. B.; Garner, C.; Kitamura, S.

1983-01-01

An emissive Langmuir probe was used to measure the potentials within the plasma sheath developed around a hole in a simulated solar array at voltages between 50 and 450 V. The hole sizes were larger than actual pinhole defects; the plasma density was in the 10,000 per cu cm range, which is considerably lower than the density of 1,000,000 per cu cm found at low-earth-orbit altitudes. Despite these inadequacies in the simulation, the experiments indicate that this type of probe is a useful diagnostic technique for investigating the plasma sheaths developing around pinhole defects.

Grain Boundary Effect on Charge Transport in Pentacene Thin Films

NASA Astrophysics Data System (ADS)

Weis, Martin; Gmucová, Katarína; Nádaždy, Vojtech; Majková, Eva; Haško, Daniel; Taguchi, Dai; Manaka, Takaaki; Iwamoto, Mitsumasa

2011-04-01

We report on charge transport properties of polycrystalline pentacene films with variable average grain size in the range from 0.1 to 0.3 µm controlled by the preparation technology. We illustrate with the organic field-effect transistors decrease of the effective mobility and presence of traps with decrease of the grain size. Analysis of the charge transfer excitons reveals decrease of the mobile charge density and the steady-state voltammetry showed significant increase of oxygen- and hydrogen-related defects. We also briefly discuss accumulation of the defects on the grain boundary and show relation between the defect density and grain boundary length.

Native and hydrogen-containing point defects in Mg3N2 : A density functional theory study

NASA Astrophysics Data System (ADS)

Lange, Björn; Freysoldt, Christoph; Neugebauer, Jörg

2010-06-01

The formation energy and solubility of hydrogen in magnesium nitride bulk (antibixbyite Mg3N2 ) have been studied employing density functional theory in the generalized gradient approximation. The effect of doping and the presence of native defects and complex formation have been taken into account. Our results show that magnesium nitride is a nearly defect-free insulator with insignificant hydrogen-storage capacity. Based on this insight we derive a model that highlights the role of the formation and presence of the parasitic Mg3N2 inclusions in the activation of p -doped GaN in optoelectronic devices.

Density functional studies of the defect-induced electronic structure modifications in bilayer boronitrene

NASA Astrophysics Data System (ADS)

Ukpong, A. M.; Chetty, N.

2012-05-01

The van der Waals interaction-corrected density functional theory is used in this study to investigate the formation, energetic stability, and inter-layer cohesion in bilayer hexagonal boronitrene. The effect of inter-layer separation on the electronic structure is systematically investigated. The formation and energetic stability of intrinsic defects are also investigated at the equilibrium inter-layer separation. It is found that nonstoichiometric defects, and their complexes, that induce excess nitrogen or excess boron, in each case, are relatively more stable in the atmosphere that corresponds to the excess atomic species. The modifications of the electronic structure due to formation of complexes are also investigated. It is shown that van der Waals density functional theory gives an improved description of the cohesive properties but not the electronic structure in bilayer boronitrene compared to other functionals. We identify energetically favourable topological defects that retain the energy gap in the electronic structure, and discuss their implications for band gap engineering in low-n layer boronitrene insulators. The relative strengths and weaknesses of the functionals in predicting the properties of bilayer boronitrene are also discussed.

Effect of point defects on the electronic density states of SnC nanosheets: First-principles calculations

NASA Astrophysics Data System (ADS)

Majidi, Soleyman; Achour, Amine; Rai, D. P.; Nayebi, Payman; Solaymani, Shahram; Beryani Nezafat, Negin; Elahi, Seyed Mohammad

In this work, we investigated the electronic and structural properties of various defects including single Sn and C vacancies, double vacancy of the Sn and C atoms, anti-sites, position exchange and the Stone-Wales (SW) defects in SnC nanosheets by using density-functional theory (DFT). We found that various vacancy defects in the SnC monolayer can change the electronic and structural properties. Our results show that the SnC is an indirect band gap compound, with the band gap of 2.10 eV. The system turns into metal for both structure of the single Sn and C vacancies. However, for the double vacancy contained Sn and C atoms, the structure remains semiconductor with the direct band gap of 0.37 eV at the G point. We also found that for anti-site defects, the structure remains semiconductor and for the exchange defect, the structure becomes indirect semiconductor with the K-G point and the band gap of 0.74 eV. Finally, the structure of SW defect remains semiconductor with the direct band gap at K point with band gap of 0.54 eV.

Electronic and structural properties of vacancies and hydrogen adsorbates on trilayer graphene

NASA Astrophysics Data System (ADS)

Menezes, Marcos G.; Capaz, Rodrigo B.

2015-08-01

Using ab initio calculations, we study the electronic and structural properties of vacancies and hydrogen adsorbates on trilayer graphene. Those defects are found to share similar low-energy electronic features, since they both remove a pz electron from the honeycomb lattice and induce a defect level near the Fermi energy. However, a vacancy also leaves unpaired σ electrons on the lattice, which lead to important structural differences and also contribute to magnetism. We explore both ABA and ABC stackings and compare properties such as formation energies, magnetic moments, spin density and the local density of states (LDOS) of the defect levels. These properties show a strong sensitivity to the layer in which the defect is placed and smaller sensitivities to sublattice placing and stacking type. Finally, for the ABC trilayer, we also study how these states behave in the presence of an external field, which opens a tunable gap in the band structure of the non-defective system. The pz defect states show a strong hybridization with band states as the field increases, with reduction and eventually loss of magnetization, and a non-magnetic, midgap-like state is found when the defect is at the middle layer.

Electronic and Structural Properties of Vacancies and Hydrogen Adsorbates on Trilayer Graphene

NASA Astrophysics Data System (ADS)

Menezes, Marcos; Capaz, Rodrigo

2015-03-01

Using ab initio calculations, we study the electronic and structural properties of vacancies and hydrogen adsorbates on trilayer graphene. Those defects are found to share similar low-energy electronic features, since they both remove a pz electron from the honeycomb lattice and induce a defect level near the Fermi energy. However, a vacancy also leaves unpaired σ electrons on the lattice, which lead to important structural differences and also contribute to magnetism. We explore both ABA and ABC stackings and compare properties such as formation energies, magnetic moments, spin density and the local density of states (LDOS) of the defect levels. These properties show a strong sensitivity to the layer in which the defect is placed and smaller sensitivities to sublattice placing and stacking type. Finally, for the ABC trilayer, we also study how these states behave in the presence of an external electrical field, which opens a tunable gap in the band structure of the non-defective system. The pz defect states show a strong hybridization with band states as the field increases, with reduction and eventually loss of magnetization, and a non-magnetic, midgap-like state is found when the defect is at the middle layer.

Subsurface defects of fused silica optics and laser induced damage at 351 nm.

PubMed

Hongjie, Liu; Jin, Huang; Fengrui, Wang; Xinda, Zhou; Xin, Ye; Xiaoyan, Zhou; Laixi, Sun; Xiaodong, Jiang; Zhan, Sui; Wanguo, Zheng

2013-05-20

Many kinds of subsurface defects are always present together in the subsurface of fused silica optics. It is imperfect that only one kind of defects is isolated to investigate its impact on laser damage. Therefore it is necessary to investigate the impact of subsurface defects on laser induced damage of fused silica optics with a comprehensive vision. In this work, we choose the fused silica samples manufactured by different vendors to characterize subsurface defects and measure laser induced damage. Contamination defects, subsurface damage (SSD), optical-thermal absorption and hardness of fused silica surface are characterized with time-of-flight secondary ion mass spectrometry (TOF-SIMS), fluorescence microscopy, photo-thermal common-path interferometer and fully automatic micro-hardness tester respectively. Laser induced damage threshold and damage density are measured by 351 nm nanosecond pulse laser. The correlations existing between defects and laser induced damage are analyzed. The results show that Cerium element and SSD both have a good correlation with laser-induced damage thresholds and damage density. Research results evaluate process technology of fused silica optics in China at present. Furthermore, the results can provide technique support for improving laser induced damage performance of fused silica.

Defects in Arsenic Implanted p + -n- and n + -p- Structures Based on MBE Grown CdHgTe Films

NASA Astrophysics Data System (ADS)

Izhnin, I. I.; Fitsych, E. I.; Voitsekhovskii, A. V.; Korotaev, A. G.; Mynbaev, K. D.; Varavin, V. S.; Dvoretsky, S. A.; Mikhailov, N. N.; Yakushev, M. V.; Bonchyk, A. Yu.; Savytskyy, H. V.; Świątek, Z.

2018-02-01

Complex studies of the defect structure of arsenic-implanted (with the energy of 190 keV) Cd x Hg 1-x Te ( x = 0.22) films grown by molecular-beam epitaxy are carried out. The investigations were performed using secondary-ion mass spectroscopy, transmission electron microscopy, optical reflection in the visible region of the spectrum, and electrical measurements. Radiation donor defects were studied in n +- p- and n +- n-structures obtained by implantation and formed on the basis of p-type and n-type materials, respectively, without activation annealing. It is shown that in the layer of the distribution of implanted ions, a layer of large extended defects with low density is formed in the near-surface region followed by a layer of smaller extended defects with larger density. A different character of accumulation of electrically active donor defects in the films with and without a protective graded-gap surface layer has been revealed. It is demonstrated that p +- n- structures are formed on the basis of n-type material upon activation of arsenic in the process of postimplantation thermal annealing with 100% activation of impurity and complete annihilation of radiation donor defects.

Probabilistic distributions of pinhole defects in atomic layer deposited films on polymeric substrates

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yersak, Alexander S., E-mail: alexander.yersak@colorado.edu; Lee, Yung-Cheng

Pinhole defects in atomic layer deposition (ALD) coatings were measured in an area of 30 cm{sup 2} in an ALD reactor, and these defects were represented by a probabilistic cluster model instead of a single defect density value with number of defects over area. With the probabilistic cluster model, the pinhole defects were simulated over a manufacturing scale surface area of ∼1 m{sup 2}. Large-area pinhole defect simulations were used to develop an improved and enhanced design method for ALD-based devices. A flexible thermal ground plane (FTGP) device requiring ALD hermetic coatings was used as an example. Using a single defectmore » density value, it was determined that for an application with operation temperatures higher than 60 °C, the FTGP device would not be possible. The new probabilistic cluster model shows that up to 40.3% of the FTGP would be acceptable. With this new approach the manufacturing yield of ALD-enabled or other thin film based devices with different design configurations can be determined. It is important to guide process optimization and control and design for manufacturability.« less

Influence of aspect ratio and surface defect density on hydrothermally grown ZnO nanorods towards amperometric glucose biosensing applications

NASA Astrophysics Data System (ADS)

Shukla, Mayoorika; Pramila; Dixit, Tejendra; Prakash, Rajiv; Palani, I. A.; Singh, Vipul

2017-11-01

In this work, hydrothermally grown ZnO Nanorods Array (ZNA) has been synthesized over Platinum (Pt) coated glass substrate, for biosensing applications. In-situ addition of strong oxidizing agent viz KMnO4 during hydrothermal growth was found to have profound effect on the physical properties of ZNA. Glucose oxidase (GOx) was later immobilized over ZNA by means of physical adsorption process. Further influence of varying aspect ratio, enzyme loading and surface defects on amperometric glucose biosensor has been analyzed. Significant variation in biosensor performance was observed by varying the amount of KMnO4 addition during the growth. Moreover, investigations revealed that the suppression of surface defects and aspect ratio variation of the ZNA played key role towards the observed improvement in the biosensor performance, thereby significantly affecting the sensitivity and response time of the fabricated biosensor. Among different biosensors fabricated having varied aspect ratio and surface defect density of ZNA, the best electrode resulted into sensitivity and response time to be 18.7 mA cm-2 M-1 and <5 s respectively. The observed results revealed that apart from high aspect ratio nanostructures and the extent of enzyme loading, surface defect density also hold a key towards ZnO nanostructures based bio-sensing applications.

Electronic properties of B and Al doped graphane: A hybrid density functional study

NASA Astrophysics Data System (ADS)

Mapasha, R. E.; Igumbor, E.; Andriambelaza, N. F.; Chetty, N.

2018-04-01

Using a hybrid density functional theory approach parametrized by Heyd, Scuseria and Ernzerhof (HSE06 hybrid functional), we study the energetics, structural and electronic properties of a graphane monolayer substitutionally doped with the B (BCH) and Al (AlCH) atoms. The BCH defect can be integrated within a graphane monolayer at a relative low formation energy, without major structural distortions and symmetry breaking. The AlCH defect relaxes outward of the monolayer and breaks the symmetry. The density of states plots indicate that BCH doped graphane monolayer is a wide band gap semiconductor, whereas the AlCH defect introduces the spin dependent mid gap states at the vicinity of the Fermi level, revealing a metallic character with the pronounced magnetic features. We further examine the response of the Al dependent spin states on the multiple charge states doping. We find that the defect formation energy, structural and electronic properties can be altered via charge state modulation. The +1 charge doping opens an energy band gap of 1.75 eV. This value corresponds to the wavelength in the visible spectrum, suggesting an ideal material for solar cell absorbers. Our study fine tunes the graphane band gap through the foreign atom doping as well as via defect charge state modulation.

Time-series analysis of lung texture on bone-suppressed dynamic chest radiograph for the evaluation of pulmonary function: a preliminary study

NASA Astrophysics Data System (ADS)

Tanaka, Rie; Matsuda, Hiroaki; Sanada, Shigeru

2017-03-01

The density of lung tissue changes as demonstrated on imagery is dependent on the relative increases and decreases in the volume of air and lung vessels per unit volume of lung. Therefore, a time-series analysis of lung texture can be used to evaluate relative pulmonary function. This study was performed to assess a time-series analysis of lung texture on dynamic chest radiographs during respiration, and to demonstrate its usefulness in the diagnosis of pulmonary impairments. Sequential chest radiographs of 30 patients were obtained using a dynamic flat-panel detector (FPD; 100 kV, 0.2 mAs/pulse, 15 frames/s, SID = 2.0 m; Prototype, Konica Minolta). Imaging was performed during respiration, and 210 images were obtained over 14 seconds. Commercial bone suppression image-processing software (Clear Read Bone Suppression; Riverain Technologies, Miamisburg, Ohio, USA) was applied to the sequential chest radiographs to create corresponding bone suppression images. Average pixel values, standard deviation (SD), kurtosis, and skewness were calculated based on a density histogram analysis in lung regions. Regions of interest (ROIs) were manually located in the lungs, and the same ROIs were traced by the template matching technique during respiration. Average pixel value effectively differentiated regions with ventilatory defects and normal lung tissue. The average pixel values in normal areas changed dynamically in synchronization with the respiratory phase, whereas those in regions of ventilatory defects indicated reduced variations in pixel value. There were no significant differences between ventilatory defects and normal lung tissue in the other parameters. We confirmed that time-series analysis of lung texture was useful for the evaluation of pulmonary function in dynamic chest radiography during respiration. Pulmonary impairments were detected as reduced changes in pixel value. This technique is a simple, cost-effective diagnostic tool for the evaluation of regional pulmonary function.

Exceptional gettering response of epitaxially grown kerfless silicon

DOE PAGES

Powell, D. M.; Markevich, V. P.; Hofstetter, J.; ...

2016-02-08

The bulk minority-carrier lifetime in p- and n-type kerfless epitaxial (epi) crystalline silicon wafers is shown to increase >500 during phosphorus gettering. We employ kinetic defect simulations and microstructural characterization techniques to elucidate the root cause of this exceptional gettering response. Simulations and deep-level transient spectroscopy (DLTS) indicate that a high concentra- tion of point defects (likely Pt) is “locked in” during fast (60 C/min) cooling during epi wafer growth. The fine dispersion of moderately fast-diffusing recombination-active point defects limits as-grown lifetime but can also be removed during gettering, confirmed by DLTS measurements. Synchrotron-based X-ray fluorescence microscopy indicates metal agglomeratesmore » at structural defects, yet the structural defect density is sufficiently low to enable high lifetimes. Consequently, after phosphorus diffusion gettering, epi silicon exhibits a higher lifetime than materials with similar bulk impurity contents but higher densities of structural defects, including multicrystalline ingot and ribbon silicon materials. As a result, device simulations suggest a solar-cell efficiency potential of this material >23%.« less

Trade-off between quantum capacitance and thermodynamic stability of defected graphene: an implication for supercapacitor electrodes

NASA Astrophysics Data System (ADS)

Srivastava, Anurag; SanthiBhushan, Boddepalli

2018-03-01

Defects are inevitable most of the times either at the synthesis, handling or processing stage of graphene, causes significant deviation of properties. The present work discusses the influence of vacancy defects on the quantum capacitance as well as thermodynamic stability of graphene, and the nitrogen doping pattern needs to be followed to attain a trade-off between these two. Density Functional Theory (DFT) calculations have been performed to analyze various vacancy defects and different possible nitrogen doping patterns at the vacancy site of graphene, with an implication for supercapacitor electrodes. The results signify that vacancy defect improves the quantum capacitance of graphene at the cost of thermodynamic stability, while the nitrogen functionalization at the vacancy improves thermodynamic stability and quantum capacitance both. It has been observed that functionalizing all the dangling carbons at the defect site with nitrogen is the key to attain high thermodynamic stability as well as quantum capacitance. Furthermore, the results signify the suitability of these functionalized graphenes for anode electrode of high energy density asymmetric supercapacitors.

Optimization of magnetic flux density measurement using multiple RF receiver coils and multi-echo in MREIT.

PubMed

Jeong, Woo Chul; Chauhan, Munish; Sajib, Saurav Z K; Kim, Hyung Joong; Serša, Igor; Kwon, Oh In; Woo, Eung Je

2014-09-07

Magnetic Resonance Electrical Impedance Tomography (MREIT) is an MRI method that enables mapping of internal conductivity and/or current density via measurements of magnetic flux density signals. The MREIT measures only the z-component of the induced magnetic flux density B = (Bx, By, Bz) by external current injection. The measured noise of Bz complicates recovery of magnetic flux density maps, resulting in lower quality conductivity and current-density maps. We present a new method for more accurate measurement of the spatial gradient of the magnetic flux density gradient (∇ Bz). The method relies on the use of multiple radio-frequency receiver coils and an interleaved multi-echo pulse sequence that acquires multiple sampling points within each repetition time. The noise level of the measured magnetic flux density Bz depends on the decay rate of the signal magnitude, the injection current duration, and the coil sensitivity map. The proposed method uses three key steps. The first step is to determine a representative magnetic flux density gradient from multiple receiver coils by using a weighted combination and by denoising the measured noisy data. The second step is to optimize the magnetic flux density gradient by using multi-echo magnetic flux densities at each pixel in order to reduce the noise level of ∇ Bz and the third step is to remove a random noise component from the recovered ∇ Bz by solving an elliptic partial differential equation in a region of interest. Numerical simulation experiments using a cylindrical phantom model with included regions of low MRI signal to noise ('defects') verified the proposed method. Experimental results using a real phantom experiment, that included three different kinds of anomalies, demonstrated that the proposed method reduced the noise level of the measured magnetic flux density. The quality of the recovered conductivity maps using denoised ∇ Bz data showed that the proposed method reduced the conductivity noise level up to 3-4 times at each anomaly region in comparison to the conventional method.

Impact of defects on the electrical transport, optical properties and failure mechanisms of GaN nanowires.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Armstrong, Andrew M.; Aubry, Sylvie; Shaner, Eric Arthur

2010-09-01

We present the results of a three year LDRD project that focused on understanding the impact of defects on the electrical, optical and thermal properties of GaN-based nanowires (NWs). We describe the development and application of a host of experimental techniques to quantify and understand the physics of defects and thermal transport in GaN NWs. We also present the development of analytical models and computational studies of thermal conductivity in GaN NWs. Finally, we present an atomistic model for GaN NW electrical breakdown supported with experimental evidence. GaN-based nanowires are attractive for applications requiring compact, high-current density devices such asmore » ultraviolet laser arrays. Understanding GaN nanowire failure at high-current density is crucial to developing nanowire (NW) devices. Nanowire device failure is likely more complex than thin film due to the prominence of surface effects and enhanced interaction among point defects. Understanding the impact of surfaces and point defects on nanowire thermal and electrical transport is the first step toward rational control and mitigation of device failure mechanisms. However, investigating defects in GaN NWs is extremely challenging because conventional defect spectroscopy techniques are unsuitable for wide-bandgap nanostructures. To understand NW breakdown, the influence of pre-existing and emergent defects during high current stress on NW properties will be investigated. Acute sensitivity of NW thermal conductivity to point-defect density is expected due to the lack of threading dislocation (TD) gettering sites, and enhanced phonon-surface scattering further inhibits thermal transport. Excess defect creation during Joule heating could further degrade thermal conductivity, producing a viscous cycle culminating in catastrophic breakdown. To investigate these issues, a unique combination of electron microscopy, scanning luminescence and photoconductivity implemented at the nanoscale will be used in concert with sophisticated molecular-dynamics calculations of surface and defect-mediated NW thermal transport. This proposal seeks to elucidate long standing material science questions for GaN while addressing issues critical to realizing reliable GaN NW devices.« less

Familial hypercholesterolemia

MedlinePlus

Type II hyperlipoproteinemia; Hypercholesterolemic xanthomatosis; Low density lipoprotein receptor mutation ... defect makes the body unable to remove low density lipoprotein (LDL, or bad) cholesterol from the blood. ...

DOE Office of Scientific and Technical Information (OSTI.GOV)

King, M. P.; Kaplar, R. J.; Dickerson, J. R.

Electrical performance and characterization of deep levels in vertical GaN P-i-N diodes grown on low threading dislocation density (~10 4 –10 6 cm –2) bulk GaN substrates are investigated. The lightly doped n drift region of these devices is observed to be highly compensated by several prominent deep levels detected using deep level optical spectroscopy at E c-2.13, 2.92, and 3.2 eV. A combination of steady-state photocapacitance and lighted capacitance-voltage profiling indicates the concentrations of these deep levels to be N t = 3 × 10 12, 2 × 10 15, and 5 × 10 14 cm –3, respectively. Themore » E c-2.92 eV level is observed to be the primary compensating defect in as-grown n-type metal-organic chemical vapor deposition GaN, indicating this level acts as a limiting factor for achieving controllably low doping. The device blocking voltage should increase if compensating defects reduce the free carrier concentration of the n drift region. Understanding the incorporation of as-grown and native defects in thick n-GaN is essential for enabling large V BD in the next-generation wide-bandgap power semiconductor devices. Furthermore, controlling the as-grown defects induced by epitaxial growth conditions is critical to achieve blocking voltage capability above 5 kV.« less

TED of boron in the presence of EOR defects: the use of the theory of Ostwald ripening to calculate Si-interstitial supersaturation in the vicinity of extrinsic defects

NASA Astrophysics Data System (ADS)

Bonafos, C.; Alquier, D.; Martinez, A.; Mathiot, D.; Claverie, A.

1996-05-01

When end-of-range defects are located close to or within doping profiles they render diffusion "anomalous" by both enhancing the dopant diffusivity and trapping it, both phenomena decreasing with time. Upon annealing, these defects grow in size and their density is reduced through the emission and capture of Si-interstitial atoms by a coarsening process called Ostwald ripening. In this paper, we report on how, by coupling the Ostwald ripening theory with TEM observations of the time evolution of the dislocation loops upon annealing, quantitative information allowing the enhanced diffusivity to be understood can be extracted. Indeed, during the coarsening process, a supersaturation, {C}/{C e}, of Si self-interstitial atoms is maintained between the loops and decreases with time. The enhanced diffusivity is assumed to be linked to the evolution of this interstitial supersaturation during annealing through the interstitial component of boron diffusion. We show that C drastically decreases during the first second of the anneal to asymptotically reach a value just above the equilibrium concentration Ce. This rapid decay is precisely at the origin of the transient enhanced diffusivity of dopants in the vicinity of the loops.

Effect of defects on the electrical/optical performance of gallium nitride based junction devices

NASA Astrophysics Data System (ADS)

Ferdous, Mohammad Shahriar

Commercial GaN based electronic and optoelectronic devices possess a high density (107-109 cm-2) of threading dislocations (TDs) because of the large mismatch in the lattice constant and the thermal expansion coefficient between the epitaxial layer structure and the substrate. In spite of these dislocations, high brightness light emitting diodes (LEDs) utilizing InGaN or AlGaN multiple quantum wells (MQWs) and with an external quantum efficiency of more than 40%, have already been achieved. This high external quantum efficiency in the presence of a high density of dislocations has been explained by carrier localization induced by indium fluctuations in the quantum well. TDs have been found to increase the reverse leakage current in InGaN based LEDs and to shorten the operating lifetime of InGaN MQW/GaN/AlGaN laser diodes. Thus it is important that the TD density is further reduced. It remains unclear how the TDs interact with the device to cause the effects mentioned above, hence the careful and precise characterization of threading defects and their effects on the electrical and optical performances of InGaN/GaN MQW LEDs is needed. This investigation will be useful not only from the point of view of device optimization but also to develop a clear understanding of the physical processes associated with TDs and especially with their effect on leakage current. We have employed photoelectrochemical (PEC) etching to accurately measure the dislocation density initially in home-grown GaN-based epitaxial structures and recently in InGaN/GaN MQW LEDs fabricated from commercial grade epitaxial structures that were supplied by our industrial collaborators. Measuring the electrical and electroluminescence (EL) characteristics of these devices has revealed correlations between some aspects of the LED behavior and the TD density, and promises to allow a deeper understanding of the role of threading dislocations to be elucidated. We observed that the LED reverse leakage current increased exponentially, and electroluminescence intensity decreased by 22%, as the TD density in the LEDs increased from 1.7 x 107 cm-2 to 2 x 108 cm-2. Forward voltage remained almost constant with the increase of TD density. A model of carrier conduction via hopping through defect related states, was found to provide an excellent fit to the experimental I-V data and provides a useful basis for understanding carrier conduction in the presence of TDs.

Defect Proliferation in Active Nematic Suspensions

NASA Astrophysics Data System (ADS)

Mishra, Prashant; Bowick, Mark J.; Giomi, Luca; Marchetti, M. Cristina

2014-03-01

The rich structure of equilibrium nematic suspensions, with their characteristic disclination defects, is modified when active forces come into play. The uniform nematic state is known to be unstable to splay (extensile) or bend (contractile) deformations above a critical activity. At even higher activity the flow becomes oscillatory and eventually turbulent. Using hydrodynamics, we classify the active flow regimes as functions of activity and order parameter friction for both contractile and extensile systems. The turbulent regime is marked by a non-zero steady state density of mobile defect pairs. The defect density itself scales with an ``active Ericksen number,'' defined as the ratio of the rate at which activity is injected into the system to the relaxation rate of orientational deformations. The work at Syracuse University was supported by the NSF on grant DMR-1004789 and by the Syracuse Soft Matter Program.

Tuning Interfacial Thermal Conductance of Graphene Embedded in Soft Materials by Vacancy Defects

DOE PAGES

Liu, Ying; Hu, Chongze; Huang, Jingsong; ...

2015-06-23

Nanocomposites based on graphene dispersed in matrices of soft materials are promising thermal management materials. Their effective thermal conductivity depends on both the thermal conductivity of graphene and the conductance of the thermal transport across graphene-matrix interfaces. Here we report on molecular dynamics simulations of the thermal transport across the interfaces between defected graphene and soft materials in two different modes: in the across mode, heat enters graphene from one side of its basal plane and leaves through the other side; in the non-across mode, heat enters or leaves a graphene simultaneously from both sides of its basal plane. Wemore » show that, as the density of vacancy defects in graphene increases from 0 to 8%, the conductance of the interfacial thermal transport in the across mode increases from 160.4 16 to 207.8 11 MW/m2K, while that in the non-across mode increases from 7.2 0.1 to 17.8 0.6 MW/m2K. The molecular mechanisms for these variations of thermal conductance are clarified by using the phonon density of states and structural characteristics of defected graphenes. On the basis of these results and effective medium theory, we show that it is possible to enhance the effective thermal conductivity of thermal nanocomposites by tuning the density of vacancy defects in graphene despite the fact that graphene s thermal conductivity always decreases as vacancy defects are introduced.« less

Kibble Zurek mechanism of topological defect formation in quantum field theory with matrix product states

NASA Astrophysics Data System (ADS)

Gillman, Edward; Rajantie, Arttu

2018-05-01

The Kibble Zurek mechanism in a relativistic ϕ4 scalar field theory in D =(1 +1 ) is studied using uniform matrix product states. The equal time two point function in momentum space G2(k ) is approximated as the system is driven through a quantum phase transition at a variety of different quench rates τQ. We focus on looking for signatures of topological defect formation in the system and demonstrate the consistency of the picture that the two point function G2(k ) displays two characteristic scales, the defect density n and the kink width dK. Consequently, G2(k ) provides a clear signature for the formation of defects and a well defined measure of the defect density in the system. These results provide a benchmark for the use of tensor networks as powerful nonperturbative nonequilibrium methods for relativistic quantum field theory, providing a promising technique for the future study of high energy physics and cosmology.

Semiconducting molecular crystals: Bulk in-gap states modified by structural and chemical defects

NASA Astrophysics Data System (ADS)

Haas, S.; Krellner, C.; Goldmann, C.; Pernstich, K. P.; Gundlach, D. J.; Batlogg, B.

2007-03-01

Charge transport in organic molecular crystals is strongly influenced by the density of localized in-gap states (traps). Thus, a profound knowledge of the defect states' origin is essential. Temperature-dependent space-charge limited current (TD-SCLC) spectroscopy was used as a powerful tool to quantitatively study the density of states (DOS) in high-quality rubrene and pentacene single crystals. In particular, changes of the DOS due to intentionally induced chemical and structural defects were monitored. For instance, the controlled exposure of pentacene and rubrene to x-ray radiation results in a broad over-all increase of the DOS. Namely, the ionizing radiation induces a variety of both chemical and structural defects. On the other hand, exposure of rubrene to UV-excited oxygen is reflected in a sharp peak in the DOS, whereas in a similar experiment with pentacene oxygen acts as a dopant, and possible defects are metastable on the time-scale of the measurement, thus leaving the extracted DOS virtually unchanged.

Substrate preparation effects on defect density in molecular beam epitaxial growth of CdTe on CdTe (100) and (211)B

DOE PAGES

Burton, George L.; Diercks, David R.; Perkins, Craig L.; ...

2017-07-01

Recent studies have demonstrated that growth of CdTe on CdTe (100) and (211)B substrates via molecular beam epitaxy (MBE) results in planar defect densities 2 and 3 orders of magnitude higher than growth on InSb (100) substrates, respectively. To understand this shortcoming, MBE growth on CdTe substrates with a variety of substrate preparation methods is studied by scanning electron microscopy, secondary ion mass spectrometry, x-ray photoelectron spectroscopy, cross sectional transmission electron microscopy, and atom probe tomography (APT). Prior to growth, carbon is shown to remain on substrate surfaces even after atomic hydrogen cleaning. APT revealed that following the growth ofmore » films, trace amounts of carbon remained at the substrate/film interface. This residual carbon may lead to structural degradation, which was determined as the main cause of higher defect density.« less

Irradiation-induced Ag nanocluster nucleation in silicate glasses: Analogy with photography

DOE Office of Scientific and Technical Information (OSTI.GOV)

Espiau de Lamaestre, R.; Fontainebleau Research Center, Corning SA, 77210 Avon; Bea, H.

2007-11-15

The synthesis of Ag nanoclusters in soda lime silicate glasses and silica was studied by optical absorption and electron spin resonance experiments under both low (gamma ray) and high (MeV ion) deposited energy density irradiation conditions. Both types of irradiation create electrons and holes whose density and thermal evolution--notably via their interaction with defects--are shown to determine the clustering and growth rates of Ag nanocrystals. We thus establish the influence of redox interactions of defects and silver (poly)ions. The mechanisms are similar to the latent image formation in photography: Irradiation-induced photoelectrons are trapped within the glass matrix, notably on dissolvedmore » noble metal ions and defects, which are thus neutralized (reverse oxidation reactions are also shown to exist). Annealing promotes metal atom diffusion, which, in turn, leads to cluster nuclei formation. The cluster density depends not only on the irradiation fluence but also--and primarily--on the density of deposited energy and the redox properties of the glass. Ion irradiation (i.e., large deposited energy density) is far more effective in cluster formation, despite its lower neutralization efficiency (from Ag{sup +} to Ag{sup 0}) as compared to gamma photon irradiation.« less

Influence of ZnO seed layer precursor molar ratio on the density of interface defects in low temperature aqueous chemically synthesized ZnO nanorods/GaN light-emitting diodes

NASA Astrophysics Data System (ADS)

Alnoor, Hatim; Pozina, Galia; Khranovskyy, Volodymyr; Liu, Xianjie; Iandolo, Donata; Willander, Magnus; Nur, Omer

2016-04-01

Low temperature aqueous chemical synthesis (LT-ACS) of zinc oxide (ZnO) nanorods (NRs) has been attracting considerable research interest due to its great potential in the development of light-emitting diodes (LEDs). The influence of the molar ratio of the zinc acetate (ZnAc): KOH as a ZnO seed layer precursor on the density of interface defects and hence the presence of non-radiative recombination centers in LT-ACS of ZnO NRs/GaN LEDs has been systematically investigated. The material quality of the as-prepared seed layer as quantitatively deduced by the X-ray photoelectron spectroscopy is found to be influenced by the molar ratio. It is revealed by spatially resolved cathodoluminescence that the seed layer molar ratio plays a significant role in the formation and the density of defects at the n-ZnO NRs/p-GaN heterostructure interface. Consequently, LED devices processed using ZnO NRs synthesized with molar ratio of 1:5 M exhibit stronger yellow emission (˜575 nm) compared to those based on 1:1 and 1:3 M ratios as measured by the electroluminescence. Furthermore, seed layer molar ratio shows a quantitative dependence of the non-radiative defect densities as deduced from light-output current characteristics analysis. These results have implications on the development of high-efficiency ZnO-based LEDs and may also be helpful in understanding the effects of the ZnO seed layer on defect-related non-radiative recombination.

Current deflection NDE for pipeline inspection and monitoring

NASA Astrophysics Data System (ADS)

Jarvis, Rollo; Cawley, Peter; Nagy, Peter B.

2016-02-01

Failure of oil and gas pipelines can often be catastrophic, therefore routine inspection for time dependent degradation is essential. In-line inspection is the most common method used; however, this requires the insertion and retrieval of an inspection tool that is propelled by the fluid in the pipe and risks becoming stuck, so alternative methods must often be employed. This work investigates the applicability of a non-destructive evaluation technique for both the detection and growth monitoring of defects, particularly corrosion under insulation. This relies on injecting an electric current along the pipe and indirectly measuring the deflection of current around defects from perturbations in the orthogonal components of the induced magnetic flux density. An array of three orthogonally oriented anisotropic magnetoresistive sensors has been used to measure the magnetic flux density surrounding a 6'' schedule-40 steel pipe carrying 2 A quasi-DC axial current. A finite element model has been developed that predicts the perturbations in magnetic flux density caused by current deflection which has been validated by experimental results. Measurements of the magnetic flux density at 50 mm lift-off from the pipe surface are stable and repeatable to the order of 100 pT which suggests that defect detection or monitoring growth of corrosion-type defects may be possible with a feasible magnitude of injected current. Magnetic signals are additionally incurred by changes in the wall thickness of the pipe due to manufacturing tolerances, and material property variations. If a monitoring scheme using baseline subtraction is employed then the sensitivity to defects can be improved while avoiding false calls.

Method of manufacture of single phase ceramic superconductors

DOEpatents

Singh, J.P.; Poeppel, R.B.; Goretta, K.C.; Chen, N.

1995-03-28

A ceramic superconductor is produced by close control of oxygen partial pressure during sintering of the material. The resulting microstructure of YBa{sub 2}Cu{sub 3}O{sub x} indicates that sintering kinetics are enhanced at reduced p(O{sub 2}) and that because of second phase precipitates, grain growth is prevented. The density of specimens sintered at 910 C increased from 79 to 94% theoretical when p(O{sub 2}) was decreased from 0.1 to 0.0001 MPa. The increase in density with decrease in p(O{sub 2}) derives from enhanced sintering kinetics, due to increased defect concentration and decreased activation energy of the rate-controlling species undergoing diffusion. Sintering at 910 C resulted in a fine-grain microstructure, with an average grain size of about 4 {mu}m. Post sintering annealing in a region of stability for the desired phase converts the second phases and limits grain growth. The method of pinning grain boundaries by small scale decompositive products and then annealing to convert its product to the desired phase can be used for other complex asides. Such a microstructure results in reduced microcracking, strengths as high as 230 MPa and high critical current density capacity. 25 figures.

Method of manufacture of single phase ceramic superconductors

DOEpatents

Singh, Jitrenda P.; Poeppel, Roger B.; Goretta, Kenneth C.; Chen, Nan

1995-01-01

A ceramic superconductor is produced by close control of oxygen partial pressure during sintering of the material. The resulting microstructure of YBa.sub.2 Cu.sub.3 O.sub.x indicates that sintering kinetics are enhanced at reduced p(O.sub.2) and that because of second phase precipitates, grain growth is prevented. The density of specimens sintered at 910.degree. C. increased from 79 to 94% theoretical when p(O.sub.2) was decreased from 0.1 to 0.0001 MPa. The increase in density with decrease in p(O.sub.2) derives from enhanced sintering kinetics, due to increased defect concentration and decreased activation energy of the rate-controlling species undergoing diffusion. Sintering at 910.degree. C resulted in a fine-grain microstructure, with an average grain size of about 4 .mu.m. Post sintering annealing in a region of stability for the desired phase converts the second phases and limits grain growth. The method of pinning grain boundaries by small scale decompositive products and then annealing to convert its product to the desired phase can be used for other complex asides. Such a microstructure results in reduced microcracking, strengths as high as 230 MPa and high critical current density capacity.

Characterization and analysis of thermoelectric transport using SPB model in nanostructured aluminum doped zinc tellurium

NASA Astrophysics Data System (ADS)

Bhaskar, Ankam; Pai, Yi-Hsuan; Liu, Chia-Jyi

2017-11-01

Low-temperature electronic and thermal transport measurements are carried out on nanostructured Zn1-x Al x Te (0  ⩽  x  ⩽  0.15) fabricated using hydrothermal synthesis followed by evacuated-and-encapsulated sintering. A single parabolic band with acoustic phonon scattering is used to analyze thermoelectric transport data. It is found that reduced Fermi energy gets closer to the valence band edge and density of states effective mass, effective density of states, and Hall factor decrease with increasing x in doped samples. The chemical carrier concentration, carrier density independent mobility, β, and theoretical zT values increase with increasing x in doped samples. The nanostructured Zn1-x Al x Te exhibits significant reduction of thermal conductivity at 300 K (1.82-3.71 W m-1 K-1) as compared to bulk ZnTe (18 W m-1 K-1). The point-defect scattering and phonon-grain scattering play an important role in reducing the lattice thermal conductivity. In addition, partial substitution of Al3+ for Zn2+ significantly improves both the power factor and zT values.

Reduction in Susceptibility of MOS Devices to Radiation- and Electrically-Induced Defects

DTIC Science & Technology

2012-05-01

current density of 150 nA/cm2 for a time varying between 5 and 60 sec. Following implantation , the PMMA was etched off, and circular Al dots (2.67 x 10...calculations showing location of He ions implanted at 5.2 keV through 70 nm of PMMA on 35.6 nm SiO2. We have done TRIM calculations for energies...Instability (NBTI) and to radiation damage could be reduced. To that end, two techniques were attempted. In the first attempt, helium ions were implanted

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lei, Hechang; Petrovic, C.

We report the critical current density J c in K xFe 2-ySe 2-zS z crystals. The J c can be enhanced significantly with optimal S doping (z=0.99). For K 0.70(7)Fe 1.55(7)Se 1.01(2)S 0.99(2), the weak fishtail effect is found for H II c. The normalized vortex pinning forces follow the scaling law with a maximum position at 0.41 of the reduced magnetic field. These results demonstrate that the small size normal point defects dominate the vortex pinning mechanism.

Topological defects in extended inflation

NASA Technical Reports Server (NTRS)

Copeland, Edmund J.; Kolb, Edward W.; Liddle, Andrew R.

1990-01-01

The production of topological defects, especially cosmic strings, in extended inflation models was considered. In extended inflation, the Universe passes through a first-order phase transition via bubble percolation, which naturally allows defects to form at the end of inflation. The correlation length, which determines the number density of the defects, is related to the mean size of bubbles when they collide. This mechanism allows a natural combination of inflation and large scale structure via cosmic strings.

Small subchondral drill holes improve marrow stimulation of articular cartilage defects.

PubMed

Eldracher, Mona; Orth, Patrick; Cucchiarini, Magali; Pape, Dietrich; Madry, Henning

2014-11-01

Subchondral drilling is an established marrow stimulation technique. Osteochondral repair is improved when the subchondral bone is perforated with small drill holes, reflecting the physiological subchondral trabecular distance. Controlled laboratory study. A rectangular full-thickness chondral defect was created in the trochlea of adult sheep (n = 13) and treated with 6 subchondral drillings of either 1.0 mm (reflective of the trabecular distance) or 1.8 mm in diameter. Osteochondral repair was assessed after 6 months in vivo by macroscopic, histological, and immunohistochemical analyses and by micro-computed tomography. The application of 1.0-mm subchondral drill holes led to significantly improved histological matrix staining, cellular morphological characteristics, subchondral bone reconstitution, and average total histological score as well as significantly higher immunoreactivity to type II collagen and reduced immunoreactivity to type I collagen in the repair tissue compared with 1.8-mm drill holes. Analysis of osteoarthritic changes in the cartilage adjacent to the defects revealed no significant differences between treatment groups. Restoration of the microstructure of the subchondral bone plate below the chondral defects was significantly improved after 1.0-mm compared to 1.8-mm drilling, as shown by higher bone volume and reduced thickening of the subchondral bone plate. Likewise, the microarchitecture of the drilled subarticular spongiosa was better restored after 1.0-mm drilling, indicated by significantly higher bone volume and more and thinner trabeculae. Moreover, the bone mineral density of the subchondral bone in 1.0-mm drill holes was similar to the adjacent subchondral bone, whereas it was significantly reduced in 1.8-mm drill holes. No significant correlations existed between cartilage and subchondral bone repair. Small subchondral drill holes that reflect the physiological trabecular distance improve osteochondral repair in a translational model more effectively than larger drill holes. These results have important implications for the use of subchondral drilling for marrow stimulation, as they support the use of small-diameter bone-cutting devices. © 2014 The Author(s).

Coincident site lattice-matched growth of semiconductors on substrates using compliant buffer layers

DOEpatents

Norman, Andrew

2016-08-23

A method of producing semiconductor materials and devices that incorporate the semiconductor materials are provided. In particular, a method is provided of producing a semiconductor material, such as a III-V semiconductor, on a silicon substrate using a compliant buffer layer, and devices such as photovoltaic cells that incorporate the semiconductor materials. The compliant buffer material and semiconductor materials may be deposited using coincident site lattice-matching epitaxy, resulting in a close degree of lattice matching between the substrate material and deposited material for a wide variety of material compositions. The coincident site lattice matching epitaxial process, as well as the use of a ductile buffer material, reduce the internal stresses and associated crystal defects within the deposited semiconductor materials fabricated using the disclosed method. As a result, the semiconductor devices provided herein possess enhanced performance characteristics due to a relatively low density of crystal defects.

Investigation of the tunnel magnetoresistance in junctions with a strontium stannate barrier

NASA Astrophysics Data System (ADS)

Althammer, Matthias; Mishra, Rohan; Borisevich, Albina J.; Singh, Amit Vikam; Keshavarz, Sahar; Yurtisigi, Mehmet Kenan; Leclair, Patrick; Gupta, Arunava

We experimentally investigate the structural, magnetic and electrical transport properties of La0.67Sr0.33MnO3 based magnetic tunnel junctions with a SrSnO3 barrier. Our results show that despite the high density of defects in the strontium stannate barrier the observed tunnel magnetoresistance is comparable to tunnel junctions with a better lattice matched SrTiO3 barrier, reaching values of up to 350 % at T = 5 K . Further analysis of the current-voltage characteristics of the junction and the bias voltage dependence of the observed tunnel magnetoresistance show a decrease of the TMR with increasing bias voltage. Our results suggest that by reducing the structural defects in the strontium stannate barrier, even larger TMR ratios might be possible in the future. We gratefully acknowledge financial support via NSF-ECCS Grant No. 1509875.

Levers for Thermoelectric Properties in Titania-Based Ceramics

NASA Astrophysics Data System (ADS)

Backhaus-Ricoult, Monika; Rustad, James R.; Vargheese, Deenamma; Dutta, Indrajit; Work, Kim

2012-06-01

While the beneficial impact of nanostructural engineering on thermoelectric performance has been demonstrated for many semiconducting materials (SiGe, skutterudites, PbTe2, etc.), no significant advantages have been reported for oxide nanomaterials. In this study, titania is used as a model material to compare the impact of grain size, doping and substitution, second-phase nanodispersion, and crystallographic defects on the electronic and thermal properties. It is shown that the lattice thermal conductivity can be most efficiently reduced by high densities of crystallographic planar defects in the Magnéli phases, while modification of grain size or introduction of second phases on length scales of 20 nm to 100 nm introduces only minor improvement. For the electronic properties, donor dopants such as niobium provide improvement of the power factor, but are not able to compete with the enhanced carrier concentration that is reached through oxygen vacancy introduction.

Vapor transport deposition of antimony selenide thin film solar cells with 7.6% efficiency.

PubMed

Wen, Xixing; Chen, Chao; Lu, Shuaicheng; Li, Kanghua; Kondrotas, Rokas; Zhao, Yang; Chen, Wenhao; Gao, Liang; Wang, Chong; Zhang, Jun; Niu, Guangda; Tang, Jiang

2018-06-05

Antimony selenide is an emerging promising thin film photovoltaic material thanks to its binary composition, suitable bandgap, high absorption coefficient, inert grain boundaries and earth-abundant constituents. However, current devices produced from rapid thermal evaporation strategy suffer from low-quality film and unsatisfactory performance. Herein, we develop a vapor transport deposition technique to fabricate antimony selenide films, a technique that enables continuous and low-cost manufacturing of cadmium telluride solar cells. We improve the crystallinity of antimony selenide films and then successfully produce superstrate cadmium sulfide/antimony selenide solar cells with a certified power conversion efficiency of 7.6%, a net 2% improvement over previous 5.6% record of the same device configuration. We analyze the deep defects in antimony selenide solar cells, and find that the density of the dominant deep defects is reduced by one order of magnitude using vapor transport deposition process.

Diagnosing and controlling mix in National Ignition Facility implosion experiments a)

NASA Astrophysics Data System (ADS)

Hammel, B. A.; Scott, H. A.; Regan, S. P.; Cerjan, C.; Clark, D. S.; Edwards, M. J.; Epstein, R.; Glenzer, S. H.; Haan, S. W.; Izumi, N.; Koch, J. A.; Kyrala, G. A.; Landen, O. L.; Langer, S. H.; Peterson, K.; Smalyuk, V. A.; Suter, L. J.; Wilson, D. C.

2011-05-01

High mode number instability growth of "isolated defects" on the surfaces of National Ignition Facility [Moses et al., Phys. Plasmas 16, 041006 (2009)] capsules can be large enough for the perturbation to penetrate the imploding shell, and produce a jet of ablator material that enters the hot-spot. Since internal regions of the CH ablator are doped with Ge, mixing of this material into the hot-spot results in a clear signature of Ge K-shell emission. Evidence of jets entering the hot-spot has been recorded in x-ray images and spectra, consistent with simulation predictions [Hammel et al., High Energy Density Phys. 6, 171 (2010)]. Ignition targets have been designed to minimize instability growth, and capsule fabrication improvements are underway to reduce "isolated defects." An experimental strategy has been developed where the final requirements for ignition targets can be adjusted through direct measurements of mix and experimental tuning.

Density functional theory study of acetaldehyde hydrodeoxygenation on MoO3

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mei, Donghai; Karim, Ayman M.; Wang, Yong

2011-04-06

Periodic spin-polarized density functional theory calculations were performed to investigate acetaldehyde (CH3CHO) hydrodeoxygenation on the reduced molybdenum trioxide (MoO3) surface. The perfect O-terminated α-MoO3(010) surface is reduced to generate an oxygen defect site in the presence of H2. H2 dissociatively adsorbs at the surface oxygen sites forming two surface hydroxyls, which can recombine into a water molecule weakly bound at the Mo site. A terminal oxygen (Ot) defect site thus forms after water desorption. CH3CHO adsorbs at the O-deficient Mo site via either the sole O-Mo bond or the O-Mo and the C-O double bonds. The possible reaction pathways ofmore » the adsorbed CH3CHO with these two configurations were thoroughly examined using the dimer searching method. Our results show that the ideal deoxygenation of CH3CHO leading to ethylene (C2H4) on the reduced MoO3(010) surface is feasible. The adsorbed CH3CHO first dehydrogenate into CH2CHO by reacting with a neighboring terminal Ot. The hydroxyl (OtH) then hydrogenates CH2CHO into CH2CH2O to complete the hydrogen transfer cycle with an activation barrier of 1.39 eV. The direct hydrogen transfer from CH3CHO to CH2CH2O is unlikely due to the high barrier of 2.00 eV. The produced CH2CH2O readily decomposes into C2H4 that directly releases to the gas phase, and regenerates the Ot atom on the Mo site. As a result, the reduced MoO3(010) surface is reoxidized to the perfect MoO3(010) surface after CH3CHO deoxygenation. Pacific Northwest National Laboratory is operated by Battelle for the US Department of Energy.« less

Defect reaction network in Si-doped InAs. Numerical predictions.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schultz, Peter A.

This Report characterizes the defects in the def ect reaction network in silicon - doped, n - type InAs predicted with first principles density functional theory. The reaction network is deduced by following exothermic defect reactions starting with the initially mobile interstitial defects reacting with common displacement damage defects in Si - doped InAs , until culminating in immobile reaction p roducts. The defect reactions and reaction energies are tabulated, along with the properties of all the silicon - related defects in the reaction network. This Report serves to extend the results for the properties of intrinsic defects in bulkmore » InAs as colla ted in SAND 2013 - 2477 : Simple intrinsic defects in InAs : Numerical predictions to include Si - containing simple defects likely to be present in a radiation - induced defect reaction sequence . This page intentionally left blank« less

Performance improvement of GaN-based metal-semiconductor-metal photodiodes grown on Si(111) substrate by thermal cycle annealing process

NASA Astrophysics Data System (ADS)

Lin, Jyun-Hao; Huang, Shyh-Jer; Su, Yan-Kuin

2014-01-01

A simple thermal cycle annealing (TCA) process was used to improve the quality of GaN grown on a Si substrate. The X-ray diffraction (XRD) and etch pit density (EPD) results revealed that using more process cycles, the defect density cannot be further reduced. However, the performance of GaN-based metal-semiconductor-metal (MSM) photodiodes (PDs) prepared on Si substrates showed significant improvement. With a two-cycle TCA process, it is found that the dark current of the device was only 1.46 × 10-11 A, and the photo-to-dark-current contrast ratio was about 1.33 × 105 at 5 V. Also, the UV/visible rejection ratios can reach as high as 1077.

Effect of dislocations on properties of heteroepitaxial InP solar cells

NASA Technical Reports Server (NTRS)

Weinberg, I.; Swartz, C. K.; Curtis, H. B.; Brinker, D. J.; Jenkins, P.; Faur, M.

1991-01-01

The apparently unrelated phenomena of temperature dependency, carrier removal and photoluminescence are shown to be affected by the high dislocation densities present in heteroepitaxial InP solar cells. Using homoepitaxial InP cells as a baseline, it is found that the relatively high dislocation densities present in heteroepitaxial InP/GaAs cells lead to increased volumes of dVoc/dt and carrier removal rate and substantial decreases in photoluminescence spectral intensities. With respect to dVoc/dt, the observed effect is attributed to the tendency of dislocations to reduce Voc. Although the basic cause for the observed increase in carrier removal rate is unclear, it is speculated that the decreased photoluminescence intensity is attributable to defect levels introduced by dislocations in the heteroepitaxial cells.

Stress studies in EFG

NASA Technical Reports Server (NTRS)

1984-01-01

Electrical characterization of defects induced in FZ and CZ silicon stress in four-point bending above 1200 C was started. Techniques to study electrical activity that will permit correlation of defect activity with diffusion length and with room and low temperature EBIC are being developed. Preliminary characterization of defects in ribbon grown at very low speeds of less than 1 cm/min shows that the dislocation density is very low over significant regions of cross section, while regions of high dislocation density (approx. 5 x 10(6)/cm(2)) occur in bands in a number of places. Addition measurements of stress distributions in EFG material were obtained at the University of Illinois using shadow-Moire interferometry.

Radiation Tolerant Interfaces: Influence of Local Stoichiometry at the Misfit Dislocation on Radiation Damage Resistance of Metal/Oxide Interfaces

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shutthanandan, Vaithiyalingam; Choudhury, Samrat; Manandhar, Sandeep

To understand how variations in interface properties such as misfit-dislocation density and local chemistry affect radiation-induced defect absorption and recombination, we have explored a model system of CrxV1-x alloy epitaxial films deposited on MgO single crystals. By controlling film composition, the lattice mismatch with MgO was adjusted so that the misfit-dislocation density varies at the interface. These interfaces were exposed to irradiation and in situ results show that the film with a semi-coherent interface (Cr) withstands irradiation while V film, which has similar semi-coherent interface like Cr, showed the largest damage. Theoretical calculations indicate that, unlike at metal/metal interfaces, themore » misfit dislocation density does not dominate radiation damage tolerance at metal/oxide interfaces. Rather, the stoichiometry, and the precise location of the misfit-dislocation density relative to the interface, drives defect behavior. Together, these results demonstrate the sensitivity of defect recombination to interfacial chemistry and provide new avenues for engineering radiation-tolerant nanomaterials.« less

Photoexcited emission efficiencies of zinc oxide

NASA Astrophysics Data System (ADS)

Foreman, John Vincent

Optoelectronic properties of the II-VI semiconductor zinc oxide (ZnO) have been studied scientifically for almost 60 years; however, many fundamental questions remain unanswered about its two primary emission bands--the exciton-related luminescence in the ultraviolet and the defect-related emission band centered in the green portion of the visible spectrum. The work in this dissertation was motivated by the surprising optical properties of a ZnO nanowire sample grown by the group of Prof. Jie Liu, Department of Chemistry, Duke University. We found that this nanowire sample exhibited defect-related green/white emission of unprecedented intensity relative to near-band-edge luminescence. The experimental work comprising this dissertation was designed to explain the optical properties of this ZnO nanowire sample. Understanding the physics underlying such exceptional intensity of green emission addresses many of the open questions of ZnO research and assesses the possibility of using ZnO nanostructures as an ultraviolet-excited, broadband visible phosphor. The goal of this dissertation is to provide insight into what factors influence the radiative and nonradiative recombination efficiencies of ZnO by characterizing simultaneously the optical properties of the near-band-edge ultraviolet and the defect-related green emission bands. Specifically, we seek to understand the mechanisms of ultraviolet and green emission, the mechanism of energy transfer between them, and the evolution of their emission efficiencies with parameters such as excitation density and sample temperature. These fundamental but unanswered questions of ZnO emission are addressed here by using a novel combination of ultrafast spectroscopic techniques in conjunction with a systematic set of ZnO samples. Through this systematic investigation, ZnO may be realistically assessed as a potential green/white light phosphor. Photoluminescence techniques are used to characterize the thermal quenching behavior of both emission bands in micrometer-scale ZnO powders. Green luminescence quenching is described by activation energies associated with bound excitons. We find that green luminescence efficiency is maximized when excitons are localized in the vicinity of green-emitting defects. Subsequent photoluminescence excitation measurements performed at multiple temperatures independently verified that green band photoluminescence intensity directly correlates with the photogenerated exciton population. The spatial distributions of green-emitting defects and nonradiative traps are elucidated by an innovative combination of quantum efficiency and time-integrated/resolved photoluminescence measurements. By combining these techniques for the first time, we take advantage of the drastically different absorption coefficients for one- and two-photon excitations to provide details about the types and concentrations of surface and bulk defects and to demonstrate the non-negligible effects of reabsorption. A comparison of results for unannealed and annealed ZnO powders indicates that the annealing process creates a high density of green-emitting defects near the surface of the sample while simultaneously reducing the density of bulk nonradiative traps. These experimental results are discussed in the context of a simple rate equation model that accounts for the quantum efficiencies of both emission bands. For both femtosecond pulsed and continuous-wave excitations, the green band efficiency is found to decrease with increasing excitation density--from 35% to 5% for pulsed excitation spanning 1-1000 muJ/cm--2, and from 60% to 5% for continuous excitation in the range 0.01-10 W/cm --2. On the other hand, near-band-edge emission efficiency increases from 0.4% to 25% for increasing pulsed excitation density and from 0.1% to 0.6% for continuous excitation. It is shown experimentally that these changes in efficiency correspond to a reduction in exciton formation efficiency. The differences in efficiencies for pulsed versus continuous-wave excitation are described by changes in the relative rates of exciton luminescence and exciton capture at green defects based on an extended rate equation model that accounts for the excitation density dependence of both luminescence bands. In using a systematic set of ZnO samples and a novel combination of optical techniques to characterize them, this body of work presents a comprehensive and detailed physical picture of recombination mechanisms in ZnO. The insight provided by these results has immediate implications for material growth/processing techniques and should help material growers control the relative efficiencies of ultraviolet, green/visible, and nonradiative recombination channels in ZnO.

N-Doped Graphene with Low Intrinsic Defect Densities via a Solid Source Doping Technique.

PubMed

Liu, Bo; Yang, Chia-Ming; Liu, Zhiwei; Lai, Chao-Sung

2017-09-30

N-doped graphene with low intrinsic defect densities was obtained by combining a solid source doping technique and chemical vapor deposition (CVD). The solid source for N-doping was embedded into the copper substrate by NH₃ plasma immersion. During the treatment, NH₃ plasma radicals not only flattened the Cu substrate such that the root-mean-square roughness value gradually decreased from 51.9 nm to 15.5 nm but also enhanced the nitrogen content in the Cu substrate. The smooth surface of copper enables good control of graphene growth and the decoupling of height fluctuations and ripple effects, which compensate for the Coulomb scattering by nitrogen incorporation. On the other hand, the nitrogen atoms on the pre-treated Cu surface enable nitrogen incorporation with low defect densities, causing less damage to the graphene structure during the process. Most incorporated nitrogen atoms are found in the pyrrolic configuration, with the nitrogen fraction ranging from 1.64% to 3.05%, while the samples exhibit low defect densities, as revealed by Raman spectroscopy. In the top-gated graphene transistor measurement, N-doped graphene exhibits n-type behavior, and the obtained carrier mobilities are greater than 1100 cm²·V -1 ·s -1 . In this study, an efficient and minimally damaging n-doping approach was proposed for graphene nanoelectronic applications.

Effect of lattice defects on the electronic structures and floatability of pyrites

NASA Astrophysics Data System (ADS)

Xian, Yong-jun; Wen, Shu-ming; Chen, Xiu-ming; Deng, Jiu-shuai; Liu, Jian

2012-12-01

The electronic structures of three types of lattice defects in pyrites (i.e., As-substituted, Co-substituted, and intercrystalline Au pyrites) were calculated using the density functional theory (DFT). In addition, their band structures, density of states, and difference charge density were studied. The effect of the three types of lattice defects on the pyrite floatability was explored. The calculated results showed that the band-gaps of pyrites with Co-substitution and intercrystalline Au decreased significantly, which favors the oxidation of xanthate to dixanthogen and the adsorption of dixanthogen during pyrite flotation. The stability of the pyrites increased in the following order: As-substituted < perfect < Co-substituted < intercrystalline Au. Therefore, As-substituted pyrite is easier to be depressed by intensive oxidization compared to perfect pyrite in a strongly alkaline medium. However, Co-substituted and intercrystalline Au pyrites are more difficult to be depressed compared to perfect pyrite. The analysis of the Mulliken bond population and the electron density difference indicates that the covalence characteristic of the S-Fe bond is larger compared to the S-S bond in perfect pyrite. In addition, the presence of the three types of lattice defects in the pyrite bulk results in an increase in the covalence level of the S-Fe bond and a decrease in the covalence level of the S-S bond, which affect the natural floatability of the pyrites.

Periodontal Defects in the A116T Knock-in Murine Model of Odontohypophosphatasia.

PubMed

Foster, B L; Sheen, C R; Hatch, N E; Liu, J; Cory, E; Narisawa, S; Kiffer-Moreira, T; Sah, R L; Whyte, M P; Somerman, M J; Millán, J L

2015-05-01

Mutations in ALPL result in hypophosphatasia (HPP), a disease causing defective skeletal mineralization. ALPL encodes tissue nonspecific alkaline phosphatase (ALP), an enzyme that promotes mineralization by reducing inorganic pyrophosphate, a mineralization inhibitor. In addition to skeletal defects, HPP causes dental defects, and a mild clinical form of HPP, odontohypophosphatasia, features only a dental phenotype. The Alpl knockout (Alpl (-/-)) mouse phenocopies severe infantile HPP, including profound skeletal and dental defects. However, the severity of disease in Alpl (-/-) mice prevents analysis at advanced ages, including studies to target rescue of dental tissues. We aimed to generate a knock-in mouse model of odontohypophosphatasia with a primarily dental phenotype, based on a mutation (c.346G>A) identified in a human kindred with autosomal dominant odontohypophosphatasia. Biochemical, skeletal, and dental analyses were performed on the resulting Alpl(+/A116T) mice to validate this model. Alpl(+/A116T) mice featured 50% reduction in plasma ALP activity compared with wild-type controls. No differences in litter size, survival, or body weight were observed in Alpl(+/A116T) versus wild-type mice. The postcranial skeleton of Alpl(+/A116T) mice was normal by radiography, with no differences in femur length, cortical/trabecular structure or mineral density, or mechanical properties. Parietal bone trabecular compartment was mildly altered. Alpl(+/A116T) mice featured alterations in the alveolar bone, including radiolucencies and resorptive lesions, osteoid accumulation on the alveolar bone crest, and significant differences in several bone properties measured by micro-computed tomography. Nonsignificant changes in acellular cementum did not appear to affect periodontal attachment or function, although circulating ALP activity was correlated significantly with incisor cementum thickness. The Alpl(+/A116T) mouse is the first model of odontohypophosphatasia, providing insights on dentoalveolar development and function under reduced ALP, bringing attention to direct effects of HPP on alveolar bone, and offering a new model for testing potential dental-targeted therapies in future studies. © International & American Associations for Dental Research 2015.

Electron-pinned defect-dipoles for high-performance colossal permittivity materials

NASA Astrophysics Data System (ADS)

Hu, Wanbiao; Liu, Yun; Withers, Ray L.; Frankcombe, Terry J.; Norén, Lasse; Snashall, Amanda; Kitchin, Melanie; Smith, Paul; Gong, Bill; Chen, Hua; Schiemer, Jason; Brink, Frank; Wong-Leung, Jennifer

2013-09-01

The immense potential of colossal permittivity (CP) materials for use in modern microelectronics as well as for high-energy-density storage applications has propelled much recent research and development. Despite the discovery of several new classes of CP materials, the development of such materials with the required high performance is still a highly challenging task. Here, we propose a new electron-pinned, defect-dipole route to ideal CP behaviour, where hopping electrons are localized by designated lattice defect states to generate giant defect-dipoles and result in high-performance CP materials. We present a concrete example, (Nb+In) co-doped TiO2 rutile, that exhibits a largely temperature- and frequency-independent colossal permittivity (> 104) as well as a low dielectric loss (mostly < 0.05) over a very broad temperature range from 80 to 450 K. A systematic defect analysis coupled with density functional theory modelling suggests that ‘triangular’ In23+VO••Ti3+ and ‘diamond’ shaped Nb25+Ti3+ATi (A  =  Ti3+/In3+/Ti4+) defect complexes are strongly correlated, giving rise to large defect-dipole clusters containing highly localized electrons that are together responsible for the excellent CP properties observed in co-doped TiO2. This combined experimental and theoretical work opens up a promising feasible route to the systematic development of new high-performance CP materials via defect engineering.

Electron-pinned defect-dipoles for high-performance colossal permittivity materials.

PubMed

Hu, Wanbiao; Liu, Yun; Withers, Ray L; Frankcombe, Terry J; Norén, Lasse; Snashall, Amanda; Kitchin, Melanie; Smith, Paul; Gong, Bill; Chen, Hua; Schiemer, Jason; Brink, Frank; Wong-Leung, Jennifer

2013-09-01

The immense potential of colossal permittivity (CP) materials for use in modern microelectronics as well as for high-energy-density storage applications has propelled much recent research and development. Despite the discovery of several new classes of CP materials, the development of such materials with the required high performance is still a highly challenging task. Here, we propose a new electron-pinned, defect-dipole route to ideal CP behaviour, where hopping electrons are localized by designated lattice defect states to generate giant defect-dipoles and result in high-performance CP materials. We present a concrete example, (Nb+In) co-doped TiO₂ rutile, that exhibits a largely temperature- and frequency-independent colossal permittivity (> 10(4)) as well as a low dielectric loss (mostly < 0.05) over a very broad temperature range from 80 to 450 K. A systematic defect analysis coupled with density functional theory modelling suggests that 'triangular' In₂(3+)Vo(••)Ti(3+) and 'diamond' shaped Nb₂(5+)Ti(3+)A(Ti) (A = Ti(3+)/In(3+)/Ti(4+)) defect complexes are strongly correlated, giving rise to large defect-dipole clusters containing highly localized electrons that are together responsible for the excellent CP properties observed in co-doped TiO₂. This combined experimental and theoretical work opens up a promising feasible route to the systematic development of new high-performance CP materials via defect engineering.

Coarse-grained molecular dynamics modeling of the kinetics of lamellar block copolymer defect annealing

NASA Astrophysics Data System (ADS)

Peters, Andrew J.; Lawson, Richard A.; Nation, Benjamin D.; Ludovice, Peter J.; Henderson, Clifford L.

2016-01-01

State-of-the-art block copolymer (BCP)-directed self-assembly (DSA) methods still yield defect densities orders of magnitude higher than is necessary in semiconductor fabrication despite free-energy calculations that suggest equilibrium defect densities are much lower than is necessary for economic fabrication. This disparity suggests that the main problem may lie in the kinetics of defect removal. This work uses a coarse-grained model to study the rates, pathways, and dependencies of healing a common defect to give insight into the fundamental processes that control defect healing and give guidance on optimal process conditions for BCP-DSA. It is found that bulk simulations yield an exponential drop in defect heal rate above χN˜30. Thin films show no change in rate associated with the energy barrier below χN˜50, significantly higher than the χN values found previously for self-consistent field theory studies that neglect fluctuations. Above χN˜50, the simulations show an increase in energy barrier scaling with 1/2 to 1/3 of the bulk systems. This is because thin films always begin healing at the free interface or the BCP-underlayer interface, where the increased A-B contact area associated with the transition state is minimized, while the infinitely thick films cannot begin healing at an interface.

Influence of relaxation processes on the evaluation of the metastable defect density in Cu(In,Ga)Se{sub 2}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Maciaszek, M.; Zabierowski, P.

2016-06-07

In this contribution, we investigated by means of numerical simulations the influence of relaxation processes related to metastable defects on electrical characteristics of Cu(In,Ga)Se{sub 2}. In particular, we analyzed the relaxation of a metastable state induced by illumination at a fixed temperature as well as the dependence of the hole concentration on the temperature during cooling. The knowledge of these two relaxation processes is crucial in the evaluation of the hole concentration in the relaxed state and after light soaking. We have shown that the distribution of the metastable defects can be considered frozen below 200 K. The hole capture crossmore » section was estimated as ∼3 × 10{sup −15} cm{sup 2}. It was shown that the usually used cooling rates may lead to relevant changes of the hole concentration. We calculated the lower limit of the hole concentration after cooling, and we presented how it depends on densities of shallow acceptors and metastable defects. Moreover, we proposed a method which allows for the evaluation of shallow acceptor and metastable defect densities from two capacitance-voltage profiles measured in the relaxed and light soaking states. Finally, we indicated experimental conditions in which the influence of relaxation processes on the accuracy of this method is the smallest.« less

Analysis of defect structure in silicon. Effect of grain boundary density on carrier mobility in UCP material

NASA Technical Reports Server (NTRS)

Dunn, J.; Stringfellow, G. B.; Natesh, R.

1982-01-01

The relationships between hole mobility and grain boundary density were studied. Mobility was measured using the van der Pauw technique, and grain boundary density was measured using a quantitative microscopy technique. Mobility was found to decrease with increasing grain boundary density.

Many-Body Theory of Proton-Generated Point Defects for Losses of Electron Energy and Photons in Quantum Wells

NASA Astrophysics Data System (ADS)

Huang, Danhong; Iurov, Andrii; Gao, Fei; Gumbs, Godfrey; Cardimona, D. A.

2018-02-01

The effects of point defects on the loss of either energies of ballistic electron beams or incident photons are studied by using a many-body theory in a multi-quantum-well system. This theory includes the defect-induced vertex correction to a bare polarization function of electrons within the ladder approximation, and the intralayer and interlayer screening of defect-electron interactions is also taken into account in the random-phase approximation. The numerical results of defect effects on both energy-loss and optical-absorption spectra are presented and analyzed for various defect densities, numbers of quantum wells, and wave vectors. The diffusion-reaction equation is employed for calculating distributions of point defects in a layered structure. For completeness, the production rate for Frenkel-pair defects and their initial concentration are obtained based on atomic-level molecular-dynamics simulations. By combining the defect-effect, diffusion-reaction, and molecular-dynamics models with an available space-weather-forecast model, it will be possible in the future to enable specific designing for electronic and optoelectronic quantum devices that will be operated in space with radiation-hardening protection and, therefore, effectively extend the lifetime of these satellite onboard electronic and optoelectronic devices. Specifically, this theory can lead to a better characterization of quantum-well photodetectors not only for high quantum efficiency and low dark current density but also for radiation tolerance or mitigating the effects of the radiation.

Response of Chondrocytes to Local Mechanical Injury in an Ex Vivo Model

PubMed Central

Lyman, Jeffrey R.; Chappell, Jonathan D.; Kelley, Scott S.; Lee, Greta M.

2012-01-01

Background: Our goal was to set up an ex vivo culture system to assess whether cartilage wounding (partial-thickness defects) can induce morphological changes in neighboring chondrocytes and whether these cells can translocate to the surface of the defect. Methods: Two-millimeter partial-depth defects were created in human osteochondral explants followed by culture for up to 4 weeks. Frozen sections of defects and defect-free regions were labeled using immunofluorescence for a plasma membrane protein, CD44, and actin with TRITC-phalloidin. Viable nuclei were detected with Hoechst 33342. Differential interference contrast (DIC), confocal, and transmission electron microscopy (TEM) were used to examine process extension. Results: Significant changes in cell morphology occurred in response to wounding in the superficial and deep cartilage zones. These included cell flattening, polarization of the actin cytoskeleton, extension of pseudopods projecting towards the edge of the defect, and interactions of these filopodia with collagen fibers. Cell density decreased progressively in the 300-µm zone adjacent to the defect to an average of approximately 25% to 35% after 3 weeks. Concomitant increases in cell density in the defect margin were observed. By contrast, minimal changes were seen in the middle cartilage zone. Conclusions: These novel observations strongly suggest active cartilage cell responses and movements in response to wounding. It is proposed that cartilage cells use contact guidance on fibrillated collagen to move into and populate defect areas in the superficial and deep zones. PMID:26069619

Low-cost flexible supercapacitors based on laser reduced graphene oxide supported on polyethylene terephthalate substrate

NASA Astrophysics Data System (ADS)

Ghoniem, Engy; Mori, Shinsuke; Abdel-Moniem, Ahmed

2016-08-01

A controlled high powered CO2 laser system is used to reduce and pattern graphene oxide (GO) film supported onto a flexible polyethylene terephthalate (PET) substrate. The laser reduced graphene oxide (rGO) film is characterized and evaluated electrochemically in the absence and presence of an overlying anodicaly deposited thin film of pseuodcapactive MnO2 as electrodes for supercapacitor applications using aqueous electrolyte. The laser treatment of the GO film leads to an overlapped structure of defective multi-layer rGO sheets with an electrical conductivity of 273 S m-1. The rGO and MnO2/rGO electrodes exhibit specific capacitance in the range of 82-107 and 172-368 Fg-1 at applied current range of 0.1-1.0 mA cm-2 and retain 98 and 95% of their initial capacitances after 2000 cycles at a current density of 1.0 mA cm-2, respectively. Also, the rGO is assigned as an electrode material for flexible conventionally stacked and interdigitated in-plane supercapacitor structures using gel electrolyte. Three electrode architectures of 2, 4, and 6 sub-electrodes are studied for the interdigital in-plane design. The device with interdigital 6 sub-electrodes architecture I-PS(6) delivers power density of 537.1 Wcm-3 and an energy density of 0.45 mWh cm-3.

3D characterization of EMT cell density in developing cardiac cushions using optical coherence tomography (Conference Presentation)

NASA Astrophysics Data System (ADS)

Yu, Siyao; Gu, Shi; Zhao, Xiaowei; Liu, Yehe; Jenkins, Michael W.; Watanabe, Michiko; Rollins, Andrew M.

2017-02-01

Congenital heart defects (CHDs) are the most common birth defect, affecting between 4 and 75 per 1,000 live births depending on the inclusion criteria. Many of these defects can be traced to defects of cardiac cushions, critical structures during development that serve as precursors to many structures in the mature heart, including the atrial and ventricular septa, and all four sets of cardiac valves. Epithelial-mesenchymal transition (EMT) is the process through which cardiac cushions become populated with cells. Altered cushion size or altered cushion cell density has been linked to many forms of CHDs, however, quantitation of cell density in the complex 3D cushion structure poses a significant challenge to conventional histology. Optical coherence tomography (OCT) is a technique capable of 3D imaging of the developing heart, but typically lacks the resolution to differentiate individual cells. Our goal is to develop an algorithm to quantitatively characterize the density of cells in the developing cushion using 3D OCT imaging. First, in a heart volume, the atrioventricular (AV) cushions were manually segmented. Next, all voxel values in the region of interest were pooled together to generate a histogram. Finally, two populations of voxels were classified using either K-means classification, or a Gaussian mixture model (GMM). The voxel population with higher values represents cells in the cushion. To test the algorithm, we imaged and evaluated avian embryonic hearts at looping stages. As expected, our result suggested that the cell density increases with developmental stages. We validated the technique against scoring by expert readers.

Doping and defect-induced germanene: A superior media for sensing H2S, SO2, and CO2 gas molecules

NASA Astrophysics Data System (ADS)

Monshi, M. M.; Aghaei, S. M.; Calizo, I.

2017-11-01

First-principles calculations based on density functional theory (DFT) have been employed to investigate the structural, electronic, and gas-sensing properties of pure, defected, and doped germanene nanosheets. Our calculations have revealed that while a pristine germanene nanosheet adsorbs CO2 weakly, H2S moderately, and SO2 strongly, the introduction of vacancy defects increases the sensitivity significantly which is promising for future gas-sensing applications. Mulliken population analysis imparts that an appreciable amount of charge transfer occurs between gas molecules and a germanene nanosheet which supports our results for adsorption energies of the systems. The enhancement of the interactions between gas molecules and the germanene nanosheet has been further investigated by density of states. Projected density of states provides detailed insight of the gas molecule's contribution in the gas-sensing system. Additionally, the influences of substituted dopant atoms such as B, N, and Al in the germanene nanosheet have also been considered to study the impact on its gas sensing ability. There was no significant improvement found in the doped gas sensing capability of germanene over the vacancy defects, except for CO2 upon adsorption on N-doped germanene.

Defect structure of web silicon ribbon

NASA Technical Reports Server (NTRS)

Cunningham, B.; Strunk, H.; Ast, D.

1980-01-01

The results of a preliminary study of two dendritic web samples are presented. The structure and electrical activity of the defects in the silicon webs were studied. Optical microscopy of chemically etched specimens was used to determine dislocation densities. Samples were mechanically polished, then Secco etched for approximately 5 minutes. High voltage transmission electron microscopy was used to characterize the crystallographic nature of the defects.

Thermodynamic and Kinetic Properties of Intrinsic Defects and Mg Transmutants in 3C-SiC Determined by Density Functional Theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hu, Shenyang Y.; Setyawan, Wahyu; Van Ginhoven, Renee M.

2014-02-20

Density functional theory (DFT) is used to calculate the thermodynamic and kinetic properties of transmutant Mg in 3C-SiC due to high-energy neutron irradiation associated with the fusion nuclear environment. The formation and binding energies of intrinsic defects, Mg-related defects, and clusters in 3C-SiC are systematically calculated. The minimum energy paths and activation energies during point defect migration and small cluster evolution are studied using a generalized solid-state elastic band (G-SSNEB) method with DFT energy calculations. Stable defect structures and possible defect migration mechanisms are identified. The evolution of binding energies during Mg2Si formation demonstrates that the formation of Mg2Si needsmore » to overcome a critical nucleus size and nucleation barrier. It is also found that a compressive stress field exists around the Mg2Si nucleus. These data are important inputs in meso- and macro-scale modeling and experiments to understand and predict the impact of Mg on phase stability, microstructure evolution, and performance of SiC and SiC-based materials during long-term neutron exposures.« less

Density Functional Theory Calculations of Activation Energies for Carrier Capture by Defects in Semiconductors

NASA Astrophysics Data System (ADS)

Modine, Normand; Wright, Alan; Lee, Stephen

2015-03-01

Carrier recombination due to defects can have a major impact on device performance. The rate of defect-induced recombination is determined by both defect levels and carrier capture cross-sections. Density functional theory (DFT) has been widely and successfully used to predict defect levels, but only recently has work begun to focus on using DFT to determine carrier capture cross-sections. Lang and Henry worked out the fundamental theory of carrier-capture by multiphonon emission in the 1970s and showed that, above the Debye temperature, carrier-capture cross-sections differ between defects primarily due to differences in their carrier capture activation energies. We present an approach to using DFT to calculate carrier capture activation energies that does not depend on an assumed configuration coordinate and that fully accounts for anharmonic effects, which can substantially modify carrier activation energies. We demonstrate our approach for the -3/-2 level of the Ga vacancy in wurtzite GaN. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

Density Functional Theory Calculations of Activation Energies for Carrier Capture by Defects in Semiconductors

NASA Astrophysics Data System (ADS)

Modine, N. A.; Wright, A. F.; Lee, S. R.

The rate of defect-induced carrier recombination is determined by both defect levels and carrier capture cross-sections. Density functional theory (DFT) has been widely and successfully used to predict defect levels, but only recently has work begun to focus on using DFT to determine carrier capture cross-sections. Lang and Henry developed the theory of carrier-capture by multiphonon emission in the 1970s and showed that carrier-capture cross-sections differ between defects primarily due to differences in their carrier capture activation energies. We present an approach to using DFT to calculate carrier capture activation energies that does not depend on an assumed configuration coordinate and that fully accounts for anharmonic effects, which can substantially modify carrier activation energies. We demonstrate our approach for intrinisic defects in GaAs and GaN and discuss how our results depend on the choice of exchange-correlation functional and the treatment of spin polarization. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under Contract DE-AC04-94AL85000.

Correlation between He-Ne scatter and 2.7-microm pulsed laser damage at coating defects.

PubMed

Porteus, J O; Spiker, C J; Franck, J B

1986-11-01

A reported correlation between defect-initiated pulsed laser damage and local predamage scatter in multilayer infrared mirror coatings has been analyzed in detail. Examination of a much larger data base confirms the previous result on dielectric-enhanced reflectors with polished substrates over a wide range of energy densities above the damage onset. Scatter signals from individual undamaged defects were detected using a He-Ne scatter probe with a focal spot that nearly coincides with the 150-microm-diam (D1/e(2)) focal spot of the damage-probe beam. Subsequent damage frequency measurements (1-on-1) were made near normal or at 45 degrees incidence with 100-ns pulses at 2.7-microm wavelength. The correlation is characterized by an increase in damage frequency with increasing predamage scatter signal and by equivalence of the defect densities indicated by the two probes. Characteristics of the correlation are compared with a simple model based on focal spot intensity profiles. Conditions that limit correlation are discussed, including variable scatter from defects and background scatter from diamond-turned substrates. Results have implication for nondestructive defect detection and coating quality control.

EASApprox® skin-stretching system: A secure and effective method to achieve wound closure.

PubMed

Song, Mingzhi; Zhang, Zhen; Liu, Tao; Liu, Song; Li, Gang; Liu, Zhaochang; Huang, Jingyang; Chen, Song; Li, Linan; Guo, Li; Qiu, Yang; Wan, Jiajia; Liu, Yuejian; Wu, Tao; Wang, Xiaoyong; Lu, Ming; Wang, Shouyu

2017-07-01

Large skin defects are commonly observed in the clinic and have attracted much attention recently. Therefore, finding an effective solution for large skin defects is a global problem. The objective of the present study was to assess the effectiveness of the EASApprox ® skin-stretching system for closing large skin defects. Skin defects (5×5 cm) were created on the forearms of 9 Bama miniature pigs, which were randomly divided into the following three groups: Direct suture, the new EASApprox ® skin-stretching device and Kirschner wires. Microcirculation was assessed before surgery and after wound closure. Following the different treatments, the defects were sutured, and wound healing was assessed based on a clinical score. Furthermore, microscopic and ultramicroscopic structures were evaluated, including collagen, elastic fibers and the microvessel density. Significant differences in the clinical score and microvessel density were observed among the groups. Additionally, the mean length obtained for elastic fibers was larger than that obtained for the other two groups. Finally, the new EASApprox ® skin-stretching device resulted in successful wound management and with only minor side effects on skin histology and microcirculation. Therefore, this method has the potential to be used for healing large skin defects.

Electronic structure of oxygen-vacancy defects in amorphous In-Ga-Zn-O semiconductors

NASA Astrophysics Data System (ADS)

Noh, Hyeon-Kyun; Chang, K. J.; Ryu, Byungki; Lee, Woo-Jin

2011-09-01

We perform first-principles density functional calculations to investigate the atomic and electronic properties of various O-vacancy (VO) defects in amorphous indium gallium zinc oxides (a-IGZO). The formation energies of VO have a tendency to increase with increasing number of neighboring Ga atoms, whereas they are generally low in the environment surrounded with In atoms. Thus, adding Ga atoms suppresses the formation of O-deficiency defects, which are considered as the origin of device instability in a-IGZO-based thin film transistors. The conduction band edge state is characterized by the In s orbital and insensitive to disorder, in good agreement with the experimental finding that increasing the In content enhances the carrier density and mobility. In a-IGZO, while most VO defects are deep donors, some of the defects act as shallow donors due to local environments different from those in crystalline oxides. As ionized O vacancies can capture electrons, it is suggested that these defects are responsible for positive shifts of the threshold voltage observed under positive gate bias stress. Under light illumination stress, VO defects can be ionized, becoming VO2+ defects due to the negative-U behavior. When electrons are captured by applying a negative bias voltage, ionized VO2+ defects return to the original neutral charge state. Through molecular dynamics simulations, we find that the initial neutral state is restored by annealing, in good agreement with experiments, although the annealing temperature depends on the local environment. Our calculations show that VO defects play an important role in the instability of a-IGZO-based devices.

Photoluminescence Dynamics of Aryl sp 3 Defect States in Single-Walled Carbon Nanotubes

DOE PAGES

Hartmann, Nicolai F.; Velizhanin, Kirill A.; Haroz, Erik H.; ...

2016-08-16

Photoluminescent defect states introduced by sp 3 functionalization of semiconducting carbon nanotubes are rapidly emerging as important routes for boosting emission quantum yields and introducing new functionality. Knowledge of the relaxation dynamics of these states is required for understanding how functionalizing agents (molecular dopants) may be designed to access specific behaviors. We measure photoluminescence (PL) decay dynamics of sp 3 defect states introduced by aryl functionalization of the carbon nanotube surface. Results are given for five different nanotube chiralities, each doped with a range of aryl functionality. We find the PL decays of these sp 3 defect states are biexponential,more » with both components relaxing on timescales of ~ 100 ps. Exciton trapping at defects is found to increases PL lifetimes by a factor of 5-10, in comparison to those for the free exciton. A significant chirality dependence is observed in the decay times, ranging from 77 ps for (7,5) nanotubes to > 600 ps for (5,4) structures. The strong correlation of time constants with emission energy indicates relaxation occurs via multiphonon decay processes, with close agreement to theoretical expectations. Variation of the aryl dopant further modulates decay times by 10-15%. The aryl defects also affect PL lifetimes of the free E 11 exciton. Shortening of the E 11 bright state lifetime as defect density increases provides further confirmation that defects act as exciton traps. A similar shortening of the E11 dark exciton lifetime is found as defect density increases, providing strong experimental evidence that dark excitons are also trapped at such defect sites.« less

Photoluminescence Dynamics of Aryl sp 3 Defect States in Single-Walled Carbon Nanotubes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hartmann, Nicolai F.; Velizhanin, Kirill A.; Haroz, Erik H.

Photoluminescent defect states introduced by sp 3 functionalization of semiconducting carbon nanotubes are rapidly emerging as important routes for boosting emission quantum yields and introducing new functionality. Knowledge of the relaxation dynamics of these states is required for understanding how functionalizing agents (molecular dopants) may be designed to access specific behaviors. We measure photoluminescence (PL) decay dynamics of sp 3 defect states introduced by aryl functionalization of the carbon nanotube surface. Results are given for five different nanotube chiralities, each doped with a range of aryl functionality. We find the PL decays of these sp 3 defect states are biexponential,more » with both components relaxing on timescales of ~ 100 ps. Exciton trapping at defects is found to increases PL lifetimes by a factor of 5-10, in comparison to those for the free exciton. A significant chirality dependence is observed in the decay times, ranging from 77 ps for (7,5) nanotubes to > 600 ps for (5,4) structures. The strong correlation of time constants with emission energy indicates relaxation occurs via multiphonon decay processes, with close agreement to theoretical expectations. Variation of the aryl dopant further modulates decay times by 10-15%. The aryl defects also affect PL lifetimes of the free E 11 exciton. Shortening of the E 11 bright state lifetime as defect density increases provides further confirmation that defects act as exciton traps. A similar shortening of the E11 dark exciton lifetime is found as defect density increases, providing strong experimental evidence that dark excitons are also trapped at such defect sites.« less

Role of Defects on Regioselectivity of Nano Pristine Graphene.

PubMed

Kudur Jayaprakash, Gururaj; Casillas, Norberto; Astudillo-Sánchez, Pablo D; Flores-Moreno, Roberto

2016-11-17

Here analytical Fukui functions based on density functional theory are applied to investigate the redox reactivity of pristine and defected graphene lattices. A carbon H-terminated graphene structure (with 96 carbon atoms) and a graphene defected surface with Stone-Wales rearrangement and double vacancy defects are used as models. Pristine sp 2 -hybridized, hexagonal arranged carbon atoms exhibit a symmetric reactivity. In contrast, common carbon atoms at reconstructed polygons in Stone-Wales and double vacancy graphene display large reactivity variations. The improved reactivity and the regioselectivity at defected graphene is correlated to structural changes that caused carbon-carbon bond length variations at defected zones.

Research on defects inspection of solder balls based on eddy current pulsed thermography.

PubMed

Zhou, Xiuyun; Zhou, Jinlong; Tian, Guiyun; Wang, Yizhe

2015-10-13

In order to solve tiny defect detection for solder balls in high-density flip-chip, this paper proposed feasibility study on the effect of detectability as well as classification based on eddy current pulsed thermography (ECPT). Specifically, numerical analysis of 3D finite element inductive heat model is generated to investigate disturbance on the temperature field for different kind of defects such as cracks, voids, etc. The temperature variation between defective and non-defective solder balls is monitored for defects identification and classification. Finally, experimental study is carried on the diameter 1mm tiny solder balls by using ECPT and verify the efficacy of the technique.

Endocochlear potential generation is associated with intercellular communication in the stria vascularis: structural analysis in the viable dominant spotting mouse mutant.

PubMed

Carlisle, L; Steel, K; Forge, A

1990-11-01

Deafness in the viable dominant spotting mouse mutant is due to a primary defect of the stria vascularis which results in absence of the positive endocochlear potential in scala media. Endocochlear potentials were measured and the structure of stria vascularis of mutants with potentials close to zero was compared with that in normal littermate controls by use of morphometric methods. The stria vascularis was significantly thinner in mutants. Marginal cells were not significantly different from controls in terms of volume density or intramembrane particle density but the network density of tight junctions was significantly reduced in the mutants. A virtual absence of gap junctions between basal cells and marginal or intermediate cells was observed, but intramembrane particle density and junctional complexes between adjacent basal cells were not different from controls. The volume density of basal cells was significantly greater in mutants. Intermediate cells accounted for a significantly smaller volume density of the stria vascularis in mutants and had a lower density of intramembrane particles than controls. Melanocytes were not identified in the stria vascularis of mutants. These results suggest that communication between marginal, intermediate and basal cells might be important to the normal function of the stria vascularis.

Current-induced changes of migration energy barriers in graphene and carbon nanotubes

NASA Astrophysics Data System (ADS)

Obodo, J. T.; Rungger, I.; Sanvito, S.; Schwingenschlögl, U.

2016-05-01

An electron current can move atoms in a nanoscale device with important consequences for the device operation and breakdown. We perform first principles calculations aimed at evaluating the possibility of changing the energy barriers for atom migration in carbon-based systems. In particular, we consider the migration of adatoms and defects in graphene and carbon nanotubes. Although the current-induced forces are large for both the systems, in graphene the force component along the migration path is small and therefore the barrier height is little affected by the current flow. In contrast, the same barrier is significantly reduced in carbon nanotubes as the current increases. Our work also provides a real-system numerical demonstration that current-induced forces within density functional theory are non-conservative.An electron current can move atoms in a nanoscale device with important consequences for the device operation and breakdown. We perform first principles calculations aimed at evaluating the possibility of changing the energy barriers for atom migration in carbon-based systems. In particular, we consider the migration of adatoms and defects in graphene and carbon nanotubes. Although the current-induced forces are large for both the systems, in graphene the force component along the migration path is small and therefore the barrier height is little affected by the current flow. In contrast, the same barrier is significantly reduced in carbon nanotubes as the current increases. Our work also provides a real-system numerical demonstration that current-induced forces within density functional theory are non-conservative. Electronic supplementary information (ESI) available. See DOI: 10.1039/C6NR00534A

Influence of ZnO seed layer precursor molar ratio on the density of interface defects in low temperature aqueous chemically synthesized ZnO nanorods/GaN light-emitting diodes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Alnoor, Hatim, E-mail: hatim.alnoor@liu.se; Iandolo, Donata; Willander, Magnus

Low temperature aqueous chemical synthesis (LT-ACS) of zinc oxide (ZnO) nanorods (NRs) has been attracting considerable research interest due to its great potential in the development of light-emitting diodes (LEDs). The influence of the molar ratio of the zinc acetate (ZnAc): KOH as a ZnO seed layer precursor on the density of interface defects and hence the presence of non-radiative recombination centers in LT-ACS of ZnO NRs/GaN LEDs has been systematically investigated. The material quality of the as-prepared seed layer as quantitatively deduced by the X-ray photoelectron spectroscopy is found to be influenced by the molar ratio. It is revealedmore » by spatially resolved cathodoluminescence that the seed layer molar ratio plays a significant role in the formation and the density of defects at the n-ZnO NRs/p-GaN heterostructure interface. Consequently, LED devices processed using ZnO NRs synthesized with molar ratio of 1:5 M exhibit stronger yellow emission (∼575 nm) compared to those based on 1:1 and 1:3 M ratios as measured by the electroluminescence. Furthermore, seed layer molar ratio shows a quantitative dependence of the non-radiative defect densities as deduced from light-output current characteristics analysis. These results have implications on the development of high-efficiency ZnO-based LEDs and may also be helpful in understanding the effects of the ZnO seed layer on defect-related non-radiative recombination.« less

IR Materials Producibility

DTIC Science & Technology

1994-02-01

LiNbO 3. Preliminary prediction of the defect densities in X = 0.17 LWIR Hgl.xZnxTe were made and compared to results in HgCdTe. We continued to...Preliminary prediction of the defect densities in z = 0.17 LWIR Hgl-,Zn:Te. * Continued development of a method to calculate the temperature de- pendence of... LWIR HgZnTe 4 3 WIDE-GAP I-VI COMPOUNDS (ZnSe AS PROTOTYPE) 6 4 NONLINEAR OPTICAL MATERIALS (LiNb0 3 AS THE PROTOTYPE) 9 5 WORK PLANNED 9 APPENDIX A

Positron studies of defected metals, metallic surfaces

NASA Astrophysics Data System (ADS)

Bansil, A.

Specific problems proposed under this project included the treatment of electronic structure and momentum density in various disordered and defected systems. Since 1987, when the new high-temperature superconductors were discovered, the project focused extensively on questions concerning the electronic structure and Fermiology of high-(Tc) superconductors, in particular, (1) momentum density and positron experiments, (2) angle-resolved photoemission intensities, and (3) effects of disorder and substitutions in the high-(Tc)'s. The specific progress made in each of these problems is summarized.

Enhanced stability against bias-stress of metal-oxide thin film transistors deposited at elevated temperatures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fakhri, M.; Goerrn, P.; Riedl, T.

2011-09-19

Transparent zinc-tin-oxide (ZTO) thin film transistors (TFTs) have been prepared by DC magnetron sputtering. Compared to reference devices with a channel deposited at room temperature and subsequently annealing at 400 deg. C, a substantially enhanced stability against bias stress is evidenced for devices with in-situ substrate heating during deposition (400 deg. C). A reduced density of sub-gap defect states in TFT channels prepared with in-situ substrate heating is found. Concomitantly, a reduced sensitivity to the adsorption of ambient gases is evidenced for the in-situ heated devices. This finding is of particular importance for an application as driver electronics for organicmore » light emitting diode displays.« less

Changes in microtubule stability and density in myelin-deficient shiverer mouse CNS axons

NASA Technical Reports Server (NTRS)

Kirkpatrick, L. L.; Witt, A. S.; Payne, H. R.; Shine, H. D.; Brady, S. T.

2001-01-01

Altered axon-Schwann cell interactions in PNS myelin-deficient Trembler mice result in changed axonal transport rates, neurofilament and microtubule-associated protein phosphorylation, neurofilament density, and microtubule stability. To determine whether PNS and CNS myelination have equivalent effects on axons, neurofilaments, and microtubules in CNS, myelin-deficient shiverer axons were examined. The genetic defect in shiverer is a deletion in the myelin basic protein (MBP) gene, an essential component of CNS myelin. As a result, shiverer mice have little or no compact CNS myelin. Slow axonal transport rates in shiverer CNS axons were significantly increased, in contrast to the slowing in demyelinated PNS nerves. Even more striking were substantial changes in the composition and properties of microtubules in shiverer CNS axons. The density of axonal microtubules is increased, reflecting increased expression of tubulin in shiverer, and the stability of microtubules is drastically reduced in shiverer axons. Shiverer transgenic mice with two copies of a wild-type myelin basic protein transgene have an intermediate level of compact myelin, making it possible to determine whether the actual level of compact myelin is an important regulator of axonal microtubules. Both increased microtubule density and reduced microtubule stability were still observed in transgenic mouse nerves, indicating that signals beyond synaptogenesis and the mere presence of compact myelin are required for normal regulation of the axonal microtubule cytoskeleton.

Ab initio theory of the N2V defect in diamond for quantum memory implementation

NASA Astrophysics Data System (ADS)

Udvarhelyi, Péter; Thiering, Gergő; Londero, Elisa; Gali, Adam

2017-10-01

The N2V defect in diamond is characterized by means of ab initio methods relying on density functional theory calculated parameters of a Hubbard model Hamiltonian. It is shown that this approach appropriately describes the energy levels of correlated excited states induced by this defect. By determining its critical magneto-optical parameters, we propose to realize a long-living quantum memory by N2V defect, i.e., H 3 color center in diamond.

Adsorption of H2, O2, H2O, OH and H on monolayer MoS2

NASA Astrophysics Data System (ADS)

Ferreira, F.; Carvalho, A.; Moura, Í. J. M.; Coutinho, J.; Ribeiro, R. M.

2018-01-01

Hydrogen and hydrogen-containing gases are commonly used as reductants in chemical vapor deposition growth of MoS2. Here, we consider the defects resulting from the presence of hydrogen during growth and the resulting electronically active defects. In particular, we find that the interstitial hydrogen defect is a negative-U center with amphoteric donor and acceptor properties. Additionally, we consider the effects of interaction with water and oxygen. The defects are analysed using density functional theory calculations.

High-speed mapping of grown-in defects and their influence in large-area silicon photovoltaic devices

NASA Astrophysics Data System (ADS)

Sopori, Bhushan; Wei, Chen; Yi, Zhang; Madjdpour, Jamal

2000-03-01

A scanning system for mapping defects, and for measuring their influence on the photovoltaic of Si solar cells, is described. The system uses optical scattering patterns to identify the nature of defects. The local density of the defects is statistically determined from the integrated scattered light. The optical system can also measure the reflectance and the light-induced current which is then used to yield maps of the internal photoresponse of the device.

Characterization of Deep and Shallow Levels in GaN

NASA Astrophysics Data System (ADS)

Wessels, Bruce

1997-03-01

The role of native defects and impurities in compensating n-type GaN was investigated. From the observed dependence of carrier concentration on dopant partial pressure the compensating acceptor in n-type material is attributed to the triply charged gallium vacancy. This is consistent with recent calculations on defect stability using density functional theory. The interaction of hydrogen and point defects in GaN was also investigated using FTIR. The role of these defects in compensation will be discussed.

In situ studies on radiation tolerance of nanotwinned Cu

DOE PAGES

Chen, Y.; Li, J.; Yu, K. Y.; ...

2016-03-31

We investigate the radiation response of nanotwinned Cu by using in situ Kr ion irradiation technique inside a transmission electron microscope. In comparison with coarse grained Cu, nanotwinned Cu exhibits smaller defect size and lower defect density. In situ studies also show that twin boundaries effectively remove a large number of defect clusters. The life time of defect clusters in nanotwinned Cu is very different from that in its coarse grained counterpart. This study provides further evidence on twin-boundary enabled radiation tolerance in nanotwinned metals.

Efficacy of decalcified freeze-dried bone allograft in the regeneration of small osseous defect: A comparative study

PubMed Central

Jaiswal, Yashmi; Kumar, Sanjeev; Mishra, Vijay; Bansal, Puneet; Anand, Kumar Rakshak; Singh, Sukumar

2017-01-01

Aim: To access the efficacy of decalcified freeze-dried bone allograft (DFDBA) in the regeneration of bone following small osseous defect in minor oral surgery. Objectives: To evaluate the ability of DFDBA to enhance the rate of wound healing and assess radiographic bone density, pain, and infection preoperatively and postoperatively. Materials and Methods: Twenty patients with cysts were assessed. Ten patients were filled with DFDBA (Group 1) and ten without bone graft (Group 2), respectively. Radiographic bone density was assessed on preoperative, intraoperative, and postoperative radiographs on 1st day, 3rd month, and at 6th month using Adobe Photoshop CS6 - Grayscale histogram. Results: Bone density in Group 1 was found to be significantly higher than in Group 2 on 3rd and 6th month postoperatively with a P = 0.024 and P = 0.016 which was statistically significant. The percentage increase in bone density between both the group was determined and yielded no difference over a period of time, but the difference in percentage increase was markedly higher in Group 1 compared to Group 2 at all the time intervals. Conclusion: Bone formed as depicted by bone density is significantly higher when DFDBA is used in small bony defects. PMID:29386818

Proton-conducting Micro-solid Oxide Fuel Cells with Improved Cathode Reactions by a Nanoscale Thin Film Gadolinium-doped Ceria Interlayer

PubMed Central

Li, Yong; Wang, Shijie; Su, Pei-Chen

2016-01-01

An 8 nm-thick gadolinium-doped ceria (GDC) layer was inserted as a cathodic interlayer between the nanoscale proton-conducting yttrium-doped barium zirconate (BZY) electrolyte and the porous platinum cathode of a micro-solid oxide fuel cell (μ-SOFC), which has effectively improved the cathode reaction kinetics and rendered high cell power density. The addition of the GDC interlayer significantly reduced the cathodic activation loss and increased the peak power density of the μ-SOFC by 33% at 400 °C. The peak power density reached 445 mW/cm2 at 425 °C, which is the highest among the reported μ-SOFCs using proton-conducting electrolytes. The impressive performance was attributed to the mixed protonic and oxygen ionic conducting properties of the nano-granular GDC, and also to the high densities of grain boundaries and lattice defects in GDC interlayer that favored the oxygen incorporation and transportation during the oxygen reduction reaction (ORR) and the water evolution reaction at cathode. PMID:26928192

Water on Graphene-Coated TiO2: Role of Atomic Vacancies

PubMed Central

2018-01-01

Beyond two-dimensional (2D) materials, interfaces between 2D materials and underlying supports or 2D-coated metal or metal oxide nanoparticles exhibit excellent properties and promising applications. The hybrid interface between graphene and anatase TiO2 shows great importance in photocatalytic, catalytic, and nanomedical applications due to the excellent and complementary properties of the two materials. Water, as a ubiquitous and essential element in practical conditions and in the human body, plays a significant role in the applications of graphene/TiO2 composites for both electronic devices and nanomedicine. Carbon vacancies, as common defects in chemically prepared graphene, also need to be considered for the application of graphene-based materials. Therefore, the behavior of water on top and at the interface of defective graphene on anatase TiO2 surface was systematically investigated by dispersion-corrected hybrid density functional calculations. The presence of the substrate only slightly enhances the on-top adsorption and reduces the on-top dissociation of water on defective graphene. However, at the interface, dissociated water is largely preferred compared with undissociated water on bare TiO2 surface, showing a prominent cover effect. Reduced TiO2 may further induce oxygen diffusion into the bulk. Our results are helpful to understand how the presence of water in the surrounding environment affects structural and electronic properties of the graphene/TiO2 interface and thus its application in photocatalysis, electronic devices, and nanomedicine. PMID:29368503

Periodic density functional theory study of ethylene hydrogenation over Co3O4 (1 1 1) surface: The critical role of oxygen vacancies

NASA Astrophysics Data System (ADS)

Lu, Jinhui; Song, JiaJia; Niu, Hongling; Pan, Lun; Zhang, Xiangwen; Wang, Li; Zou, Ji-Jun

2016-05-01

Recently, metal oxides are attracting increasing interests as hydrogenation catalyst. Herein we studied the hydrogenation of ethylene on perfect and oxygen defective Co3O4 (1 1 1) using periodic density functional theory. The energetics and pathways of ethylene hydrogenation to ethane were determined. We have demonstrated that (i) H2 dissociation on Co3O4 is a complicated two-step process through a heterolytic cleavage, followed by the migration of H atom and finally yields the homolytic product on both perfect and oxygen defective Co3O4 (1 1 1) surfaces easily. (ii) After introducing the surface oxygen vacancy, the stepwise hydrogenation of ethylene by atomic hydrogen is much easier than that on perfect surface due to the weaker bond strength of OH group. The strength of Osbnd H bond is a crucial factor for the hydrogenation reaction which involves the breakage of Osbnd H bond. The formation of oxygen vacancy increases the electronic charges at the adjacent surface O, which reduces its capability of further gaining electrons from adsorbed atomic hydrogen and then weakens the strength of Osbnd H bond. These results emphasize the importance of the oxygen vacancies for hydrogenation on metal oxides.

Inactivation of Tgfbr2 in Osterix-Cre expressing Dental Mesenchyme Disrupts Molar Root Formation

PubMed Central

Coricor, George; MacDougall, Mary; Serra, Rosa

2013-01-01

It has been difficult to examine the role of TGF-ß in post-natal tooth development due to perinatal lethality in many of the signaling deficient mouse models. To address the role of Tgfbr2 in postnatal tooth development, we generated a mouse in which Tgfbr2 was deleted in odontoblast-and bone-producing mesenchyme. Osx-Cre;Tgfbr2fl/fl mice were generated (Tgfbr2cko) and postnatal tooth development was compared in Tgfbr2cko and control littermates. X-ray and μCT analysis showed that in Tgfbr2cko mice radicular dentin matrix density was reduced in the molars. Molar shape was abnormal and molar eruption was delayed in the mutant mice. Most significantly, defects in root formation, including failure of the root to elongate, were observed by postnatal day 10. Immunostaining for Keratin-14 (K14) was used to delineate Hertwig's epithelial root sheath (HERS). The results showed a delay in elongation and disorganization of the HERS in Tgfbr2cko mice. In addition, the HERS was maintained and the break up into epithelial rests was attenuated suggesting that Tgfbr2 acts on dental mesenchyme to indirectly regulate the formation and maintenance of the HERS. Altered odontoblast organization and reduced Dspp expression indicated that odontoblast differentiation was disrupted in the mutant mice likely contributing to the defect in root formation. Nevertheless, expression of Nfic, a key mesenchymal regulator of root development, was similar in Tgfbr2cko mice and controls. The number of osteoclasts in the bone surrounding the tooth was reduced and osteoblast differentiation was disrupted likely contributing to both root and eruption defects. We conclude that Tgfbr2 in dental mesenchyme and bone is required for tooth development particularly root formation. PMID:23933490

Effect of threading defects on InGaN /GaN multiple quantum well light emitting diodes

NASA Astrophysics Data System (ADS)

Ferdous, M. S.; Wang, X.; Fairchild, M. N.; Hersee, S. D.

2007-12-01

Photoelectrochemical etching was used to measure the threading defect (TD) density in InGaN multiple quantum well light-emitting diodes (LEDs) fabricated from commercial quality epitaxial wafers. The TD density was measured in the LED active region and then correlated with the previously measured characteristics of these LEDs. It was found that the reverse leakage current increased exponentially with TD density. The temperature dependence of this dislocation-related leakage current was consistent with a hopping mechanism at low reverse-bias voltage and Poole-Frenkel emission at higher reverse-bias voltage. The peak intensity and spectral width of the LED electroluminescence were found to be only weakly dependent on TD density for the measured TD range of 1×107-2×108cm-2.

Copper interstitial recombination centers in Cu3N

NASA Astrophysics Data System (ADS)

Yee, Ye Sheng; Inoue, Hisashi; Hultqvist, Adam; Hanifi, David; Salleo, Alberto; Magyari-Köpe, Blanka; Nishi, Yoshio; Bent, Stacey F.; Clemens, Bruce M.

2018-06-01

We present a comprehensive study of the earth-abundant semiconductor Cu3N as a potential solar energy conversion material, using density functional theory and experimental methods. Density functional theory indicates that among the dominant intrinsic point defects, copper vacancies VCu have shallow defect levels while copper interstitials Cui behave as deep potential wells in the conduction band, which mediate Shockley-Read-Hall recombination. The existence of Cui defects has been experimentally verified using photothermal deflection spectroscopy. A Cu3N /ZnS heterojunction diode with good current-voltage rectification behavior has been demonstrated experimentally, but no photocurrent is generated under illumination. The absence of photocurrent can be explained by a large concentration of Cui recombination centers capturing electrons in p -type Cu3N .

Investigation of defect clusters in ion-irradiated Ni and NiCo using diffuse X-ray scattering and electron microscopy

DOE PAGES

Olsen, Raina J.; Jin, Ke; Lu, Chenyang; ...

2015-11-23

The nature of defect clusters in Ni and Nimore » $$_{50}$$Co$$_{50}$$ (NiCo) irradiated at room temperature with 2–16 MeV Ni ions is studied using asymptotic diffuse X-ray scattering and transmission electron microscopy (TEM). Analysis of the scattering data provides separate size distributions for vacancy and interstitial type defect clusters, showing that both types of defect clusters have a smaller size and higher density in NiCo than in Ni. Diffuse scattering results show good quantitative agreement with TEM results for cluster sizes greater than 4 nm diameter, but find that the majority of vacancy clusters are under 2 nm in NiCo, which, if not detected, would lead to the conclusion that defect density was actually lower in the alloy. Interstitial dislocation loops and stacking fault tetrahedra are identified by TEM. Lastly comparison of diffuse scattering lineshapes to those calculated for dislocation loops and SFTs indicates that most of the vacancy clusters are SFTs.« less

Branching points in the low-temperature dipolar hard sphere fluid

NASA Astrophysics Data System (ADS)

Rovigatti, Lorenzo; Kantorovich, Sofia; Ivanov, Alexey O.; Tavares, José Maria; Sciortino, Francesco

2013-10-01

In this contribution, we investigate the low-temperature, low-density behaviour of dipolar hard-sphere (DHS) particles, i.e., hard spheres with dipoles embedded in their centre. We aim at describing the DHS fluid in terms of a network of chains and rings (the fundamental clusters) held together by branching points (defects) of different nature. We first introduce a systematic way of classifying inter-cluster connections according to their topology, and then employ this classification to analyse the geometric and thermodynamic properties of each class of defects, as extracted from state-of-the-art equilibrium Monte Carlo simulations. By computing the average density and energetic cost of each defect class, we find that the relevant contribution to inter-cluster interactions is indeed provided by (rare) three-way junctions and by four-way junctions arising from parallel or anti-parallel locally linear aggregates. All other (numerous) defects are either intra-cluster or associated to low cluster-cluster interaction energies, suggesting that these defects do not play a significant part in the thermodynamic description of the self-assembly processes of dipolar hard spheres.

Investigation of membranous ventricular septal defect complicated with tricuspid regurgitation in ventricular septal defect occlusion

PubMed Central

LIU, SHU-PING; LI, LI; YAO, KE-CHUN; WANG, NA; WANG, JIAN-CHANG

2013-01-01

This study aimed to explore the mechanism of membranous ventricular septal defect complicated with tricuspid regurgitation and the significance of ventricular septal defect occlusion by echocardiography. A total of 43 patients with membranous ventricular septal defect complicated with tricuspid regurgitation were observed by echocardiography and the changes in length, area and volume of tricuspid regurgitation prior to and following ventricular septal defect occlusion were measured. There were four different mechanisms of membranous ventricular septal defect complicated with tricuspid regurgitation. The various indices of tricuspid regurgitation volume were significantly reduced following occlusion. Ventricular septal defect occlusion significantly reduces tricuspid regurgitation volume complicated with membranous ventricular septal defect and echocardiography is an ideal method to detect these changes. PMID:23404058

A computational framework for automation of point defect calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Goyal, Anuj; Gorai, Prashun; Peng, Haowei

We have developed a complete and rigorously validated open-source Python framework to automate point defect calculations using density functional theory. Furthermore, the framework provides an effective and efficient method for defect structure generation, and creation of simple yet customizable workflows to analyze defect calculations. This package provides the capability to compute widely-accepted correction schemes to overcome finite-size effects, including (1) potential alignment, (2) image-charge correction, and (3) band filling correction to shallow defects. Using Si, ZnO and In2O3 as test examples, we demonstrate the package capabilities and validate the methodology.

A computational framework for automation of point defect calculations

DOE PAGES

Goyal, Anuj; Gorai, Prashun; Peng, Haowei; ...

2017-01-13

We have developed a complete and rigorously validated open-source Python framework to automate point defect calculations using density functional theory. Furthermore, the framework provides an effective and efficient method for defect structure generation, and creation of simple yet customizable workflows to analyze defect calculations. This package provides the capability to compute widely-accepted correction schemes to overcome finite-size effects, including (1) potential alignment, (2) image-charge correction, and (3) band filling correction to shallow defects. Using Si, ZnO and In2O3 as test examples, we demonstrate the package capabilities and validate the methodology.

Transition mechanism of Stone-Wales defect in armchair edge (5,5) carbon nanotube

NASA Astrophysics Data System (ADS)

Setiadi, Agung; Suprijadi

2015-04-01

We performed first principles calculations of Stone-Wales (SW) defects in armchair edge (5,5) carbon nanotube (CNT) by the density functional theory (DFT). Stone Wales (SW) defect is one kind of topological defect on the CNT. There are two kind of SW defect on the armchair edge (5,5) CNT, such as longitudinal and circumference SW defect. Barrier energy in the formation of SW defects is a good consideration to become one of parameter in controlling SW defects on the CNT. Our calculation results that a longitudinal SW defect is more stable than circumference SW defect. However, the barrier energy of circumference SW defect is lower than another one. We applied Climbing Image Nudge Elastic Band (CI-NEB) method to find minimum energy path (MEP) and barrier energy for SW defect transitions. We also found that in the case of circumference SW defect, armchair edge (5,5) CNT become semiconductor with the band gap of 0.0544 eV.

Accurate modeling of defects in graphene transport calculations

NASA Astrophysics Data System (ADS)

Linhart, Lukas; Burgdörfer, Joachim; Libisch, Florian

2018-01-01

We present an approach for embedding defect structures modeled by density functional theory into large-scale tight-binding simulations. We extract local tight-binding parameters for the vicinity of the defect site using Wannier functions. In the transition region between the bulk lattice and the defect the tight-binding parameters are continuously adjusted to approach the bulk limit far away from the defect. This embedding approach allows for an accurate high-level treatment of the defect orbitals using as many as ten nearest neighbors while keeping a small number of nearest neighbors in the bulk to render the overall computational cost reasonable. As an example of our approach, we consider an extended graphene lattice decorated with Stone-Wales defects, flower defects, double vacancies, or silicon substitutes. We predict distinct scattering patterns mirroring the defect symmetries and magnitude that should be experimentally accessible.

Sociability and synapse subtype-specific defects in mice lacking SRPX2, a language-associated gene

PubMed Central

Cong, Qifei; Palmer, Christian R.

2018-01-01

The FoxP2 transcription factor and its target genes have been implicated in developmental brain diseases with a prominent language component, such as developmental verbal dyspraxia and specific language impairment. How FoxP2 affects neural circuitry development remains poorly understood. The sushi domain protein SRPX2 is a target of FoxP2, and mutations in SRPX2 are associated with language defects in humans. We have previously shown that SRPX2 is a synaptogenic protein that increases excitatory synapse density. Here we provide the first characterization of mice lacking the SRPX2 gene, and show that these mice exhibit defects in both neural circuitry and communication and social behaviors. Specifically, we show that mice lacking SRPX2 show a specific reduction in excitatory VGlut2 synapses in the cerebral cortex, while VGlut1 and inhibitory synapses were largely unaffected. SRPX2 KO mice also exhibit an abnormal ultrasonic vocalization ontogenetic profile in neonatal pups, and reduced preference for social novelty. These data demonstrate a functional role for SRPX2 during brain development, and further implicate FoxP2 and its targets in regulating the development of vocalization and social circuits. PMID:29920554

Pinning of topological solitons at extrinsic defects in a quasi one-dimensional charge density wave

NASA Astrophysics Data System (ADS)

Razzaq, Samad; Wippermann, Stefan; Tae Hwan Kim Collaboration; Han Woong Yeom Collaboration

Quasi one-dimensional (1D) electronic systems are known to exhibit exotic physical phenomena, such as, e.g., Jahn Teller distortions, charge density wave (CDW) formation and non-Fermi liquid behavior. Solitonic excitations of the charge density wave ordered ground state and associated topological edge states in atomic wires are presently the focus of increasing attention. We carried out a combined ab initio and scanning tunneling microscopy (STM) study of solitonic and non-solitonic phase defects in the In/Si(111) atomic wire array. While free solitons move too fast to be imaged directly in STM, they can become trapped at extrinsic de- fects within the wire. We discuss the detailed atomistic structure of the responsible extrinsic defects and trapped solitons. Our study highlights the key role of coupled theory-experimental investigations in order to understand also the elusive fast moving solitons. S. W. gratefully acknowledges financial support from the German Research Foundation (DFG), Grant No. FOR1700.

Non-contact, non-destructive, quantitative probing of interfacial trap sites for charge carrier transport at semiconductor-insulator boundary

NASA Astrophysics Data System (ADS)

Choi, Wookjin; Miyakai, Tomoyo; Sakurai, Tsuneaki; Saeki, Akinori; Yokoyama, Masaaki; Seki, Shu

2014-07-01

The density of traps at semiconductor-insulator interfaces was successfully estimated using microwave dielectric loss spectroscopy with model thin-film organic field-effect transistors. The non-contact, non-destructive analysis technique is referred to as field-induced time-resolved microwave conductivity (FI-TRMC) at interfaces. Kinetic traces of FI-TRMC transients clearly distinguished the mobile charge carriers at the interfaces from the immobile charges trapped at defects, allowing both the mobility of charge carriers and the number density of trap sites to be determined at the semiconductor-insulator interfaces. The number density of defects at the interface between evaporated pentacene on a poly(methylmethacrylate) insulating layer was determined to be 1012 cm-2, and the hole mobility was up to 6.5 cm2 V-1 s-1 after filling the defects with trapped carriers. The FI-TRMC at interfaces technique has the potential to provide rapid screening for the assessment of interfacial electronic states in a variety of semiconductor devices.

Ternary semiconductors NiZrSn and CoZrBi with half-Heusler structure: A first-principles study

NASA Astrophysics Data System (ADS)

Fiedler, Gregor; Kratzer, Peter

2016-08-01

The ternary semiconductors NiZrSn and CoZrBi with C 1b crystal structure are introduced by calculating their basic structural, electronic, and phononic properties using density functional theory. Both the gradient-corrected PBE functional and the hybrid functional HSE06 are employed. While NiZrSn is found to be a small-band-gap semiconductor (Eg=0.46 eV in PBE and 0.60 eV in HSE06), CoZrBi has a band gap of 1.01 eV in PBE (1.34 eV in HSE06). Moreover, effective masses and deformation potentials are reported. In both materials A B C , the intrinsic point defects introduced by species A (Ni or Co) are calculated. The Co-induced defects in CoZrBi are found to have a higher formation energy compared to Ni-induced defects in NiZrSn. The interstitial Ni atom (Nii) as well as the VNiNii complex introduce defect states in the band gap, whereas the Ni vacancy (VNi) only reduces the size of the band gap. While Nii is electrically active and may act as a donor, the other two types of defects may compensate extrinsic doping. In CoZrBi, only the VCoCoi complex introduces a defect state in the band gap. Motivated by the reported use of NiZrSn for thermoelectric applications, the Seebeck coefficient of both materials, both in the p -type and the n -type regimes, is calculated. We find that CoZrBi displays a rather large thermopower of up to 500 μ V /K when p doped, whereas NiZrSn possesses its maximum thermopower in the n -type regime. The reported difficulties in achieving p -type doping in NiZrSn could be rationalized by the unintended formation of Nii2 + in conjunction with extrinsic acceptors, resulting in their compensation. Moreover, it is found that all types of defects considered, when present in concentrations as large as 3%, tend to reduce the thermopower compared to ideal bulk crystals at T =600 K. For NiZrSn, the calculated thermodynamic data suggest that additional Ni impurities could be removed by annealing, leading to precipitation of a metallic Ni2ZrSn phase.

Actinic defect counting statistics over 1-cm2 area of EUVL mask blank

NASA Astrophysics Data System (ADS)

Jeong, Seongtae; Lai, Chih-wei; Rekawa, Senajith; Walton, Christopher C.; Bokor, Jeffrey

2000-07-01

As a continuation of comparison experiments between EUV inspection and visible inspection of defects on EUVL mask blanks, we report on the result of an experiment where the EUV defect inspection tool is used to perform at-wavelength defect counting over 1 cm2 of EUVL mask blank. Initial EUV inspection found five defects over the scanned area and the subsequent optical scattering inspection was able to detect all of the five defects. Therefore, if there are any defects that are only detectable by EUV inspection, the density is lower than the order of unity per cm2. An upgrade path to substantially increase the overall throughput of the EUV inspection system is also identified in the manuscript.

Serum albumin coating of demineralized bone matrix results in stronger new bone formation.

PubMed

Horváthy, Dénes B; Vácz, Gabriella; Szabó, Tamás; Szigyártó, Imola C; Toró, Ildikó; Vámos, Boglárka; Hornyák, István; Renner, Károly; Klára, Tamás; Szabó, Bence T; Dobó-Nagy, Csaba; Doros, Attila; Lacza, Zsombor

2016-01-01

Blood serum fractions are hotly debated adjuvants in bone replacement therapies. In the present experiment, we coated demineralized bone matrices (DBM) with serum albumin and investigated stem cell attachment in vitro and bone formation in a rat calvaria defect model. In the in vitro experiments, we observed that significantly more cells adhere to the serum albumin coated DBMs at every time point. In vivo bone formation with albumin coated and uncoated DBM was monitored biweekly by computed tomography until 11 weeks postoperatively while empty defects served as controls. By the seventh week, the bone defect in the albumin group was almost completely closed (remaining defect 3.0 ± 2.3%), while uncoated DBM and unfilled control groups still had significant defects (uncoated: 40.2 ± 9.1%, control: 52.4 ± 8.9%). Higher density values were also observed in the albumin coated DBM group. In addition, the serum albumin enhanced group showed significantly higher volume of newly formed bone in the microCT analysis and produced significantly higher breaking force and stiffness compared to the uncoated grafts (peak breaking force: uncoated: 15.7 ± 4 N, albumin 46.1 ± 11 N). In conclusion, this investigation shows that implanting serum albumin coated DBM significantly reduces healing period in nonhealing defects and results in mechanically stronger bone. These results also support the idea that serum albumin coating provides a convenient milieu for stem cell function, and a much improved bone grafting success can be achieved without the use of exogenous stem cells. © 2015 Wiley Periodicals, Inc.

The role of three-dimensional pure bovine gelatin scaffolds in tendon healing, modeling, and remodeling: an in vivo investigation with potential clinical value.

PubMed

Oryan, Ahmad; Sharifi, Pardis; Moshiri, Ali; Silver, Ian A

2017-09-01

Large tendon defects involving extensive tissue loss present complex clinical problems. Surgical reconstruction of such injuries is normally performed by transplanting autogenous and allogenous soft tissues that are expected to remodel to mimic a normal tendon. However, the use of grafts has always been associated with significant limitations. Tissue engineering employing artificial scaffolds may provide acceptable alternatives. Gelatin is a hydrolyzed form of collagen that is bioactive, biodegradable, and biocompatible. The present study has investigated the suitability of gelatin scaffold for promoting healing of a large tendon-defect model in rabbits. An experimental model of a large tendon defect was produced by partial excision of the Achilles tendon of the left hind leg in adult rabbits. To standardize and stabilize the length of the tendon defect a modified Kessler core suture was anchored in the sectioned tendon ends. The defects were either left untreated or filled with three-dimensional gelatin scaffold. Before euthanasia 60 days after injury, the progress of healing was evaluated clinically. Samples of healing tendon were harvested at autopsy and evaluated by gross, histopathologic, scanning, and transmission electron microscopy, and by biomechanical testing. The treated animals showed superior weight-bearing and physical activity compared with those untreated, while frequency of peritendinous adhesions around the healing site was reduced. The gelatin scaffold itself was totally degraded and replaced by neo-tendon that morphologically had significantly greater numbers, diameters, density, and maturation of collagen fibrils, fibers, and fiber bundles than untreated tendon scar tissue. It also had mechanically higher ultimate load, yield load, stiffness, maximum stress and elastic modulus, when compared to the untreated tendons. Gelatin scaffold may be a valuable option in surgical reconstruction of large tendon defects.

The Electronic Properties of O-Doped Pure and Sulfur Vacancy-Defect Monolayer WS₂: A First-Principles Study.

PubMed

Wang, Weidong; Bai, Liwen; Yang, Chenguang; Fan, Kangqi; Xie, Yong; Li, Minglin

2018-01-31

Based on the density functional theory (DFT), the electronic properties of O-doped pure and sulfur vacancy-defect monolayer WS₂ are investigated by using the first-principles method. For the O-doped pure monolayer WS₂, four sizes (2 × 2 × 1, 3 × 3 × 1, 4 × 4 × 1 and 5 × 5 × 1) of supercell are discussed to probe the effects of O doping concentration on the electronic structure. For the 2 × 2 × 1 supercell with 12.5% O doping concentration, the band gap of O-doped pure WS₂ is reduced by 8.9% displaying an indirect band gap. The band gaps in 3 × 3 × 1 and 4 × 4 × 1 supercells are both opened to some extent, respectively, for 5.55% and 3.13% O doping concentrations, while the band gap in 5 × 5 × 1 supercell with 2.0% O doping concentration is quite close to that of the pure monolayer WS₂. Then, two typical point defects, including sulfur single-vacancy (V S ) and sulfur divacancy (V 2S ), are introduced to probe the influences of O doping on the electronic properties of WS₂ monolayers. The observations from DFT calculations show that O doping can broaden the band gap of monolayer WS₂ with V S defect to a certain degree, but weaken the band gap of monolayer WS₂ with V 2S defect. Doping O element into either pure or sulfur vacancy-defect monolayer WS₂ cannot change their band gaps significantly, however, it still can be regarded as a potential method to slightly tune the electronic properties of monolayer WS₂.

Band gap modulation in magnetically doped low-defect thin films of (Bi1-xSbx)2 Te3 with minimized bulk carrier concentration

NASA Astrophysics Data System (ADS)

Maximenko, Yulia; Scipioni, Kane; Wang, Zhenyu; Katmis, Ferhat; Steiner, Charles; Weis, Adam; van Harlingen, Dale; Madhavan, Vidya

Topological insulators Bi2Te3 and Sb2Te3 are promising materials for electronics, but both are naturally prone to vacancies and anti-site defects that move the Fermi energy onto the bulk bands. Fabricating (Bi1-xSbx)2 Te3 (BST) with the tuned x minimizes point defects and unmasks topological surface states by reducing bulk carriers. BST thin films have shown topological surface states and quantum anomalous Hall effect. However, different studies reported variable Sb:Bi ratios used to grow an undoped BST film. Here, we develop a reliable way to grow defect-free subnanometer-flat BST thin films having the Fermi energy tuned to the Dirac point. High-resolution scanning tunneling microscopy (STM) and Landau level spectroscopy prove the importance of crystallinity and surface roughness-not only Sb:Bi ratio-for the final bulk carrier concentration. The BST thin films were doped with Cr and studied with STM with atomic resolution. Counterintuitively, Cr density is anticorrelated with the local band gap due to Cr's antiferromagnetic order. We analyze the correlations and report the relevant band gap values. Predictably, high external magnetic field compromises antiferromagnetic order, and the local band gap increases. US DOE DE-SC0014335; Moore Found. GBMF4860; F. Seitz MRL.

Using titanium LPW-TI64-GD23-TYPE5 in the individual contour grafting of bone defects with 3D implants

NASA Astrophysics Data System (ADS)

Bazlov, V. A.; Mamuladze, T. Z.; Pavlov, V. V.; Prohorenko, V. M.; Sadovoy, M. A.; Fomichev, N. G.; Efimenko, M. V.; Mamonova, E. V.; Aronov, A. M.

2017-09-01

The paper proposed a method of replacement of bone defects of a basin with individual 3D-printed implants of medical titanium LPW-TI64-GD23-TYPE5 ASTM F136. The design of the implant was carried out in view of determining the density of the surrounding bone tissue by Hounsfield's scale. We used the method of volume printing by type multiselecting laser sintering. A clinical example of using the method of individual contouring of the defect of bones of a basin with the assessment of bone density by Hounsfield's scale was given. The method of individual contouring of the defect of the basin bones with the assessment of bone density by Hounsfield's scale enables the surgeon to more accurately determine the tactics of surgical intervention: opting for bone grafting or the use of augmented. In the case of manufacturing an individual 3D augment, this method gives the possibility to adjust its geometry taking into account the density of the bone tissue, thereby giving it additional stability. If there is a need for screws—we can preadjust the length and direction of stroke so that the main part of the screw might pass in the support ability area of the bone tissue. We believe that the software and the approach to preoperative planning we have used can make surgery more convenient for the surgeon and personnel of the medical institution.

Relating the defect band gap and the density functional band gap

NASA Astrophysics Data System (ADS)

Schultz, Peter; Edwards, Arthur

2014-03-01

Density functional theory (DFT) is an important tool to probe the physics of materials. The Kohn-Sham (KS) gap in DFT is typically (much) smaller than the observed band gap for materials in nature, the infamous ``band gap problem.'' Accurate prediction of defect energy levels is often claimed to be a casualty--the band gap defines the energy scale for defect levels. By applying rigorous control of boundary conditions in size-converged supercell calculations, however, we compute defect levels in Si and GaAs with accuracies of ~0.1 eV, across the full gap, unhampered by a band gap problem. Using GaAs as a theoretical laboratory, we show that the defect band gap--the span of computed defect levels--is insensitive to variations in the KS gap (with functional and pseudopotential), these KS gaps ranging from 0.1 to 1.1 eV. The defect gap matches the experimental 1.52 eV gap. The computed defect gaps for several other III-V, II-VI, I-VII, and other compounds also agree with the experimental gap, and show no correlation with the KS gap. Where, then, is the band gap problem? This talk presents these results, discusses why the defect gap and the KS gap are distinct, implying that current understanding of what the ``band gap problem'' means--and how to ``fix'' it--need to be rethought. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Company, for the U.S. Department of Energy's NNSA under contract DE-AC04-94AL85000.

Alkali Metal Doping for Improved CH3NH3PbI3 Perovskite Solar Cells.

PubMed

Zhao, Wangen; Yao, Zhun; Yu, Fengyang; Yang, Dong; Liu, Shengzhong Frank

2018-02-01

Organic-inorganic hybrid halide perovskites are proven to be a promising semiconductor material as the absorber layer of solar cells. However, the perovskite films always suffer from nonuniform coverage or high trap state density due to the polycrystalline characteristics, which degrade the photoelectric properties of thin films. Herein, the alkali metal ions which are stable against oxidation and reduction are used in the perovskite precursor solution to induce the process of crystallization and nucleation, then affect the properties of the perovskite film. It is found that the addition of the alkali metal ions clearly improves the quality of perovskite film: enlarges the grain sizes, reduces the defect state density, passivates the grain boundaries, increases the built-in potential ( V bi ), resulting to the enhancement in the power conversion efficiency of perovskite thin film solar cell.

Circuit analysis method for thin-film solar cell modules

NASA Technical Reports Server (NTRS)

Burger, D. R.

1985-01-01

The design of a thin-film solar cell module is dependent on the probability of occurrence of pinhole shunt defects. Using known or assumed defect density data, dichotomous population statistics can be used to calculate the number of defects expected in a module. Probability theory is then used to assign the defective cells to individual strings in a selected series-parallel circuit design. Iterative numerical calculation is used to calcuate I-V curves using cell test values or assumed defective cell values as inputs. Good and shunted cell I-V curves are added to determine the module output power and I-V curve. Different levels of shunt resistance can be selected to model different defect levels.

Semi-simultaneous application of neutron and X-ray radiography in revealing the defects in an Al casting.

PubMed

Balaskó, M; Korösi, F; Szalay, Zs

2004-10-01

A semi-simultaneous application of neutron and X-ray radiography (NR, XR) respectively, was applied to an Al casting. The experiments were performed at the 10MW VVR-SM research reactor in Budapest (Hungary). The aim was to reveal, identify and parameterize the hidden defects in the Al casting. The joint application of NR and XR revealed hidden defects located in the Al casting. Image analysis of the NR and XR images unveiled a cone-like dimensionality of the defects. The spectral density analysis of the images showed a distinctly different character for the hidden defect region of Al casting in comparison with that of the defect-free one.

Dangling bond defects in SiC: An ab initio study

NASA Astrophysics Data System (ADS)

Tuttle, Blair R.

2018-01-01

We report first-principles microscopic calculations of the properties of defects with dangling bonds in crystalline 3 C -SiC. Specifically, we focus on hydrogenated Si and C vacancies, divacancies, and multivacancies. The latter is a generic model for an isolated dangling bond within a bulk SiC matrix. Hydrogen serves to passivate electrically active defects to allow the isolation of a single dangling-bond defect. We used hybrid density-functional methods to determine energetics and electrical activity. The present results are compared to previous 3 C -SiC calculations and experiments. Finally, we identify homopolar carbon dangling-bond defects as the leakage causing defects in nanoporous SiC alloys.

Characterization of HgCdTe and Related Materials For Third Generation Infrared Detectors

NASA Astrophysics Data System (ADS)

Vaghayenegar, Majid

Hg1-xCdxTe (MCT) has historically been the primary material used for infrared detectors. Recently, alternative substrates for MCT growth such as Si, as well as alternative infrared materials such as Hg1-xCdxSe, have been explored. This dissertation involves characterization of Hg-based infrared materials for third generation infrared detectors using a wide range of transmission electron microscopy (TEM) techniques. A microstructural study on HgCdTe/CdTe heterostructures grown by MBE on Si (211) substrates showed a thin ZnTe layer grown between CdTe and Si to mediate the large lattice mismatch of 19.5%. Observations showed large dislocation densities at the CdTe/ZnTe/Si (211) interfaces, which dropped off rapidly away from the interface. Growth of a thin HgTe buffer layer between HgCdTe and CdTe layers seemed to improve the HgCdTe layer quality by blocking some defects. A second study investigated the correlation of etch pits and dislocations in as-grown and thermal-cycle-annealed (TCA) HgCdTe (211) films. For as-grown samples, pits with triangular and fish-eye shapes were associated with Frank partial and perfect dislocations, respectively. Skew pits were determined to have a more complex nature. TCA reduced the etch-pit density by 72%. Although TCA processing eliminated the fish-eye pits, dislocations reappeared in shorter segments in the TCA samples. Large pits were observed in both as-grown and TCA samples, but the nature of any defects associated with these pits in the as-grown samples is unclear. Microstructural studies of HgCdSe revealed large dislocation density at ZnTe/Si(211) interfaces, which dropped off markedly with ZnTe thickness. Atomic-resolution STEM images showed that the large lattice mismatch at the ZnTe/Si interface was accommodated through {111}-type stacking faults. A detailed analysis showed that the stacking faults were inclined at angles of 19.5 and 90 degrees at both ZnTe/Si and HgCdSe/ZnTe interfaces. These stacking faults were associated with Shockley and Frank partial dislocations, respectively. Initial attempts to delineate individual dislocations by chemical etching revealed that while the etchants successfully attacked defective areas, many defects in close proximity to the pits were unaffected.

Progressive Cl- channel defects reveal disrupted skeletal muscle maturation in R6/2 Huntington's mice.

PubMed

Miranda, Daniel R; Wong, Monica; Romer, Shannon H; McKee, Cynthia; Garza-Vasquez, Gabriela; Medina, Alyssa C; Bahn, Volker; Steele, Andrew D; Talmadge, Robert J; Voss, Andrew A

2017-01-01

Huntington's disease (HD) patients suffer from progressive and debilitating motor dysfunction. Previously, we discovered reduced skeletal muscle chloride channel (ClC-1) currents, inwardly rectifying potassium (Kir) channel currents, and membrane capacitance in R6/2 transgenic HD mice. The ClC-1 loss-of-function correlated with increased aberrant mRNA processing and decreased levels of full-length ClC-1 mRNA (Clcn1 gene). Physiologically, the resulting muscle hyperexcitability may help explain involuntary contractions of HD. In this study, the onset and progression of these defects are investigated in R6/2 mice, ranging from 3 wk old (presymptomatic) to 9-13 wk old (late-stage disease), and compared with age-matched wild-type (WT) siblings. The R6/2 ClC-1 current density and level of aberrantly spliced Clcn1 mRNA remain constant with age. In contrast, the ClC-1 current density increases, and the level of aberrantly spliced Clcn1 mRNA decreases with age in WT mice. The R6/2 ClC-1 properties diverge from WT before the onset of motor symptoms, which occurs at 5 wk of age. The relative decrease in R6/2 muscle capacitance also begins in 5-wk-old mice and is independent of fiber atrophy. Kir current density is consistently lower in R6/2 compared with WT muscle. The invariable R6/2 ClC-1 properties suggest a disruption in muscle maturation, which we confirm by measuring elevated levels of neonatal myosin heavy chain (MyHC) in late-stage R6/2 skeletal muscle. Similar changes in ClC-1 and MyHC isoforms in the more slowly developing Q175 HD mice suggest an altered maturational state is relevant to adult-onset HD. Finally, we find nuclear aggregates of muscleblind-like protein 1 without predominant CAG repeat colocalization in R6/2 muscle. This is unlike myotonic dystrophy, another trinucleotide repeat disorder with similar ClC-1 defects, and suggests a novel mechanism of aberrant mRNA splicing in HD. These early and progressive skeletal muscle defects reveal much needed peripheral biomarkers of disease progression and better elucidate the mechanism underlying HD myopathy. © 2017 Miranda et al.

Progressive Cl− channel defects reveal disrupted skeletal muscle maturation in R6/2 Huntington’s mice

PubMed Central

Miranda, Daniel R.; Wong, Monica; Romer, Shannon H.; McKee, Cynthia; Garza-Vasquez, Gabriela; Medina, Alyssa C.; Bahn, Volker; Steele, Andrew D.; Talmadge, Robert J.

2017-01-01

Huntington’s disease (HD) patients suffer from progressive and debilitating motor dysfunction. Previously, we discovered reduced skeletal muscle chloride channel (ClC-1) currents, inwardly rectifying potassium (Kir) channel currents, and membrane capacitance in R6/2 transgenic HD mice. The ClC-1 loss-of-function correlated with increased aberrant mRNA processing and decreased levels of full-length ClC-1 mRNA (Clcn1 gene). Physiologically, the resulting muscle hyperexcitability may help explain involuntary contractions of HD. In this study, the onset and progression of these defects are investigated in R6/2 mice, ranging from 3 wk old (presymptomatic) to 9–13 wk old (late-stage disease), and compared with age-matched wild-type (WT) siblings. The R6/2 ClC-1 current density and level of aberrantly spliced Clcn1 mRNA remain constant with age. In contrast, the ClC-1 current density increases, and the level of aberrantly spliced Clcn1 mRNA decreases with age in WT mice. The R6/2 ClC-1 properties diverge from WT before the onset of motor symptoms, which occurs at 5 wk of age. The relative decrease in R6/2 muscle capacitance also begins in 5-wk-old mice and is independent of fiber atrophy. Kir current density is consistently lower in R6/2 compared with WT muscle. The invariable R6/2 ClC-1 properties suggest a disruption in muscle maturation, which we confirm by measuring elevated levels of neonatal myosin heavy chain (MyHC) in late-stage R6/2 skeletal muscle. Similar changes in ClC-1 and MyHC isoforms in the more slowly developing Q175 HD mice suggest an altered maturational state is relevant to adult-onset HD. Finally, we find nuclear aggregates of muscleblind-like protein 1 without predominant CAG repeat colocalization in R6/2 muscle. This is unlike myotonic dystrophy, another trinucleotide repeat disorder with similar ClC-1 defects, and suggests a novel mechanism of aberrant mRNA splicing in HD. These early and progressive skeletal muscle defects reveal much needed peripheral biomarkers of disease progression and better elucidate the mechanism underlying HD myopathy. PMID:27899419

Deconvolution imaging of weak reflective pipe defects using guided-wave signals captured by a scanning receiver.

PubMed

Sun, Zeqing; Sun, Anyu; Ju, Bing-Feng

2017-02-01

Guided-wave echoes from weak reflective pipe defects are usually interfered by coherent noise and difficult to interpret. In this paper, a deconvolution imaging method is proposed to reconstruct defect images from synthetically focused guided-wave signals, with enhanced axial resolution. A compact transducer, circumferentially scanning around the pipe, is used to receive guided-wave echoes from discontinuities at a distance. This method achieves a higher circumferential sampling density than arrayed transducers-up to 72 sampling spots per lap for a pipe with a diameter of 180 mm. A noise suppression technique is used to enhance the signal-to-noise ratio. The enhancement in both signal-to-noise ratio and axial resolution of the method is experimentally validated by the detection of two kinds of artificial defects: a pitting defect of 5 mm in diameter and 0.9 mm in maximum depth, and iron pieces attached to the pipe surface. A reconstructed image of the pitting defect is obtained with a 5.87 dB signal-to-noise ratio. It is revealed that a high circumferential sampling density is important for the enhancement of the inspection sensitivity, by comparing the images reconstructed with different down-sampling ratios. A modified full width at half maximum is used as the criterion to evaluate the circumferential extent of the region where iron pieces are attached, which is applicable for defects with inhomogeneous reflection intensity.

Intense conductivity suppression by edge defects in zigzag MoS2 and WSe2 nanoribbons: a density functional based tight-binding study.

PubMed

Silva, F W N; Costa, A L M T; Liu, Lei; Barros, E B

2016-11-04

The effects of edge vacancies on the electron transport properties of zigzag MoS2/WSe2 nanoribbons are studied using a density functional theory (DFT)-based tight-binding model with a sp(3)d(5) basis set for the electronic structure calculation and applying the Landauer-Büttiker approach for the electronic transport. Our results show that the presence of a single edge vacancy, with a missing MoS2/WSe2 triplet, is enough to suppress the conductance of the system by almost one half for most energies around the Fermi level. Furthermore, the presence of other single defects along the same edge has little effect on the overall conductance, indicating that the conductance of that particular edge has been strongly suppressed by the first defect. The presence of another defect on the opposite edge further suppresses the quantum conductance, independently of the relative position between the two defects in opposite edges. The introduction of other defects cause the suppression to be energy dependent, leading to conductance peaks which depend on the geometry of the edges. The strong conductance dependence on the presence of edge defects is corroborated by DFT calculations using SIESTA, which show that the electronic bands near the Fermi energy are strongly localized at the edge.

DLTS analysis of radiation-induced defects in one-MeV electron irradiated germanium and Alsub0.17Gasub0.83As solar cells

NASA Technical Reports Server (NTRS)

Li, S. B.; Choi, C. G.; Loo, R. Y.

1985-01-01

The radiation-induced deep-level defects in one-MeV electron-irradiated germanium and AlxGal-xAs solar cell materials using the deep-level transient spectroscopy (DLTS) and C-V techniques were investigated. Defect and recombination parameters such as defect density and energy levels, capture cross sections and lifetimes for both electron and hole traps were determined. The germanium and AlGaAs p/n junction cells were irradiated by one-MeV electrons. The DLTS, I-V, and C-V measurements were performed on these cells. The results are summarized as follows: (1) for the irradiated germanium samples, the dominant electron trap was due to the E sub - 0.24 eV level with density around 4x10 to the 14th power 1/cu cm, independent of electron fluence, its origin is attributed to the vacancy-donor complex defect formed during the electron irradiation; (2) in the one-MeV electron irradiated Al0.17Ga0.83 as sample, two dominant electron traps with energies of Ec-0.19 and -0.29 eV were observed, the density for both electron traps remained nearly constant, independent of electron fluence. It is shown that one-MeV electron irradiation creates very few or no new deep-level traps in both the germanium and AlxGa1-xAs cells, and are suitable for fabricating the radiation-hard high efficiency multijunction solar cells for space applications.

Molecular dynamics simulations of fluoropolymers in the solid state

NASA Astrophysics Data System (ADS)

Holt, David Bryan

1998-10-01

Molecular mechanics and dynamics simulations have been utilized to address the behavior of helix reversal defects in fluoropolymers. The results of the simulations confirm that helix reversals do form and migrate in PTFE crystals. The most important defect structure is a helix reversal band: two helix reversals which bracker a small chain segment (typically 6-7 backbone atoms) having the opposite helical sense from the parent molecule. Small reversal bands had velocities ranging between 100 m/s (low temperature)-250 m/s (high temperature). The size of this reversal band defect is dependent upon the helical conformation and is equal to approximately half of the helical repeat unit in the low and intermediate temperature phases. In the high temperature phase where intermolecular effects are diminished, a wider distribution of reversal band sizes was observed during the simulations. A mechanism is identified by which significant reorientation of a chain segment about the molecular axis can occur when it is bracketed by two helix reversal bands. Simulations with a model containing a perfluoromethyl (PFM) group at low temperature showed that the presence of the PFM group significantly restricts chain mobility locally. However, a significant reduction in the helix reversal defect density was observed on neighboring chains as well. During simulations in which a shear deformation was applied to the models with and without a PFM group, an increase in reversal defect density was observed. However, the helix reversal density in the sheared model containing the PFM branch was less than that in the model without a PFM branch under no shear. These data implicate helix reversal defects and associated chain segment motions in the mechanical behavior of fluoropolymer materials.

Mechanical properties and fracture behaviour of defective phosphorene nanotubes under uniaxial tension

NASA Astrophysics Data System (ADS)

Liu, Ping; Pei, Qing-Xiang; Huang, Wei; Zhang, Yong-Wei

2017-12-01

The easy formation of vacancy defects and the asymmetry in the two sublayers of phosphorene nanotubes (PNTs) may result in brand new mechanical properties and failure behaviour. Herein, we investigate the mechanical properties and fracture behaviour of defective PNTs under uniaxial tension using molecular dynamics simulations. Our simulation results show that atomic vacancies cause local stress concentration and thus significantly reduce the fracture strength and fracture strain of PNTs. More specifically, a 1% defect concentration is able to reduce the fracture strength and fracture strain by as much as 50% and 66%, respectively. Interestingly, the reduction in the mechanical properties is found to depend on the defect location: a defect located in the outer sublayer has a stronger effect than one located in the inner layer, especially for PNTs with a small diameter. Temperature is also found to strongly influence the mechanical properties of both defect-free and defective PNTs. When the temperature is increased from 0 K to 400 K, the fracture strength and fracture strain of defective PNTs with a defect concentration of 1% are reduced further by 71% and 61%, respectively. These findings are of great importance for the structural design of PNTs as building blocks in nanodevices.

Rectangular microstrip antenna with corrugation like defects at radiating edge: A new approach to reduce cross polarization radiation

NASA Astrophysics Data System (ADS)

Pawar, U. A.; Mondal, D.; Nagaraju, A.; Chakraborty, S.; Singh, L. L. K.; Chattopadhyay, S.

2018-03-01

In this paper, single layer, simple and compact RMA, with corrugation like defects at the radiating edge, is studied thoroughly to reduce XP radiation from the patch. Unlike the earlier works reported on defected ground structure integrated patches and defect patch structures, in this work, corrugation like linear defects have been placed at the radiating edges of the patch to reduce cross polarisation radiation. Around 30-40 dB of CP-XP isolation is observed in H-plane with 7% impedance bandwidth and in E-plane also, more than 55 dB CP-XP isolation is found. The proposed structure is very simple to design and easy to fabricate.

Study of residue type defect formation mechanism and the effect of advanced defect reduction (ADR) rinse process

NASA Astrophysics Data System (ADS)

Arima, Hiroshi; Yoshida, Yuichi; Yoshihara, Kosuke; Shibata, Tsuyoshi; Kushida, Yuki; Nakagawa, Hiroki; Nishimura, Yukio; Yamaguchi, Yoshikazu

2009-03-01

Residue type defect is one of yield detractors in lithography process. It is known that occurrence of the residue type defect is dependent on resist development process and the defect is reduced by optimized rinsing condition. However, the defect formation is affected by resist materials and substrate conditions. Therefore, it is necessary to optimize the development process condition by each mask level. Those optimization steps require a large amount of time and effort. The formation mechanism is investigated from viewpoint of both material and process. The defect formation is affected by resist material types, substrate condition and development process condition (D.I.W. rinse step). Optimized resist formulation and new rinse technology significantly reduce the residue type defect.

Absorption of CO2 on Carbon-based Sensors: First-Principle Analysis

NASA Astrophysics Data System (ADS)

Tit, Nacir; Elezzi, Mohammed; Abdullah, Hasan; Bahlouli, Hocine; Yamani, Zain

We present first-principle investigation of the adsorption properties of CO and CO2 molecules on both graphene and carbon nano-tubes (CNTs) in presence of metal catalysis, mainly iron (Fe). The relaxations were carried out using the self-consistent-charge density-functional tight-binding (SCC-DFTB) code in neglect of heat effects. The results show the following: (1) Defected graphene is found to have high sensitivity and high selectivity towards chemisorption of CO molecules and weak physisorption with CO2 molecules. (2) In case of CNTs, the iron ``Fe'' catalyst plays an essential role in capturing CO2 molecules. The Fe ad-atoms on the surface of CNT introduce huge density of states at Fermi level, but the capture of CO2 molecules would reduce that density and consequently reduce conductivity and increase sensitivity. Concerning the selectivity, we have studied the sensitivity versus various gas molecules (such as: O2, N2, H2, H2O, and CO). Furthermore, to assess the effect of catalysis on sensitivity, we have studied the sensitivity of other metal catalysts (such as: Ni, Co, Ti, and Sc). We found that CNT-Fe is highly sensitive and selective towards detection of CO and CO2 molecules. CNT being conductive or semiconducting does not matter much on the adsorption properties.

Strong pinning regimes explored with large-scale Ginzburg-Landau simulations

NASA Astrophysics Data System (ADS)

Willa, Roland; Koshelev, Alexei E.

Improving the current-carrying capability of superconductors requires a deep understanding of vortex pinning. Within the theory of (3D) strong pinning an ideal vortex lattice is weakly deformed by a low density np of strong defects. In this limit the critical current jc is expected to grow linearly with np and to decrease with the field B according to B-α with α 0 . 5 . In the small-field limit the (1D) strong pinning theory of isolated vortices predicts jc np0 . 5 , independent of B. We explore strong pinning by low defect densities using time-dependent Ginzburg-Landau simulations. Our numerical results suggest the existence of a wide regime, where the lattice order is destroyed and yet interactions between vortices are important. In particular, for large defects we found an extended range of power-law decay of jc (B) with α 0 . 3 , smaller than predicted. This regime requires the development of new analytical models. Exploring the behavior of jc for various defect densities and sizes, we will establish pinning regimes and applicability limits of the conventional theory. This work is supported by the U.S. Department of Energy, Office of Science, Materials Sciences and Engineering Division. R. W. acknowledges support from the Swiss National Science Foundation through the SNSF Early Postdoc Mobility Fellowship.

Advanced lithographic filtration and contamination control for 14nm node and beyond semiconductor processes

NASA Astrophysics Data System (ADS)

Varanasi, Rao; Mesawich, Michael; Connor, Patrick; Johnson, Lawrence

2017-03-01

Two versions of a specific 2nm rated filter containing filtration medium and all other components produced from high density polyethylene (HDPE), one subjected to standard cleaning, the other to specialized ultra-cleaning, were evaluated in terms of their cleanliness characteristics, and also defectivity of wafers processed with photoresist filtered through each. With respect to inherent cleanliness, the ultraclean version exhibited a 70% reduction in total metal extractables and 90% reduction in organics extractables compared to the standard clean version. In terms of particulate cleanliness, the ultraclean version achieved stability of effluent particles 30nm and larger in about half the time required by the standard clean version, also exhibiting effluent levels at stability almost 90% lower. In evaluating defectivity of blanket wafers processed with photoresist filtered through either version, initial defect density while using the ultraclean version was about half that observed when the standard clean version was in service, with defectivity also falling more rapidly during subsequent usage of the ultraclean version compared to the standard clean version. Similar behavior was observed for patterned wafers, where the enhanced defect reduction was primarily of bridging defects. The filter evaluation and actual process-oriented results demonstrate the extreme value in using filtration designed possessing the optimal intrinsic characteristics, but with further improvements possible through enhanced cleaning processes

Stiffness and strength of oxygen-functionalized graphene with vacancies

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zandiatashbar, A.; Ban, E.; Picu, R. C., E-mail: picuc@rpi.edu

2014-11-14

The 2D elastic modulus (E{sup 2D}) and strength (σ{sup 2D}) of defective graphene sheets containing vacancies, epoxide, and hydroxyl functional groups are evaluated at 300 K by atomistic simulations. The fraction of vacancies is controlled in the range 0% to 5%, while the density of functional groups corresponds to O:C ratios in the range 0% to 25%. In-plane modulus and strength diagrams as functions of vacancy and functional group densities are generated using models with a single type of defect and with combinations of two types of defects (vacancies and functional groups). It is observed that in models containing only vacancies,more » the rate at which strength decreases with increasing the concentration of defects is largest, followed by models containing only epoxide groups and those with only hydroxyl groups. The effect on modulus of vacancies and epoxides present alone in the model is similar, and much stronger than that of hydroxyl groups. When the concentration of defects is large, the combined effect of the functional groups and vacancies cannot be obtained as the superposition of individual effects of the two types of defects. The elastic modulus deteriorates faster (slower) than predicted by superposition in systems containing vacancies and hydroxyl groups (vacancies and epoxide groups)« less

Reduced-Density-Matrix Description of Decoherence and Relaxation Processes for Electron-Spin Systems

NASA Astrophysics Data System (ADS)

Jacobs, Verne

2017-04-01

Electron-spin systems are investigated using a reduced-density-matrix description. Applications of interest include trapped atomic systems in optical lattices, semiconductor quantum dots, and vacancy defect centers in solids. Complimentary time-domain (equation-of-motion) and frequency-domain (resolvent-operator) formulations are self-consistently developed. The general non-perturbative and non-Markovian formulations provide a fundamental framework for systematic evaluations of corrections to the standard Born (lowest-order-perturbation) and Markov (short-memory-time) approximations. Particular attention is given to decoherence and relaxation processes, as well as spectral-line broadening phenomena, that are induced by interactions with photons, phonons, nuclear spins, and external electric and magnetic fields. These processes are treated either as coherent interactions or as environmental interactions. The environmental interactions are incorporated by means of the general expressions derived for the time-domain and frequency-domain Liouville-space self-energy operators, for which the tetradic-matrix elements are explicitly evaluated in the diagonal-resolvent, lowest-order, and Markov (short-memory time) approximations. Work supported by the Office of Naval Research through the Basic Research Program at The Naval Research Laboratory.

Measurement of the relative afferent pupillary defect in retinal detachment.

PubMed

Bovino, J A; Burton, T C

1980-07-01

A swinging flashlight test and calibrated neutral density filters were used to quantitate the depth of relative afferent pupillary defects in ten patients with retinal detachment. Postoperatively, the pupillary responses returned to normal in seven of nine patients with anatomically successful surgery.

Copper interstitial recombination centers in Cu 3 N

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yee, Ye Sheng; Inoue, Hisashi; Hultqvist, Adam

We present a comprehensive study of the earth-abundant semiconductor Cu 3N as a potential solar energy conversion material, using density functional theory and experimental methods. Density functional theory indicates that among the dominant intrinsic point defects, copper vacancies V Cu have shallow defect levels while copper interstitials Cu i behave as deep potential wells in the conduction band which mediate Shockley-Read-Hall recombination. The existence of Cu i defects has been experimentally verified using photothermal deflection spectroscopy. A Cu 3N/ZnS heterojunction diode with good current-voltage rectification behavior has been demonstrated experimentally, but no photocurrent is generated under illumination. Finally, the absencemore » of photocurrent can be explained by a large concentration of Cu i recombination centers capturing electrons in p-type Cu 3N.« less

Copper interstitial recombination centers in Cu 3 N

DOE PAGES

Yee, Ye Sheng; Inoue, Hisashi; Hultqvist, Adam; ...

2018-06-04

We present a comprehensive study of the earth-abundant semiconductor Cu 3N as a potential solar energy conversion material, using density functional theory and experimental methods. Density functional theory indicates that among the dominant intrinsic point defects, copper vacancies V Cu have shallow defect levels while copper interstitials Cu i behave as deep potential wells in the conduction band which mediate Shockley-Read-Hall recombination. The existence of Cu i defects has been experimentally verified using photothermal deflection spectroscopy. A Cu 3N/ZnS heterojunction diode with good current-voltage rectification behavior has been demonstrated experimentally, but no photocurrent is generated under illumination. Finally, the absencemore » of photocurrent can be explained by a large concentration of Cu i recombination centers capturing electrons in p-type Cu 3N.« less

Optical Probe of the Density of Defect States in Organic Thin-Film Transistors

NASA Astrophysics Data System (ADS)

Breban, Mihaela; Romero, Danilo; Ballarotto, Vincent; Williams, Ellen

2006-03-01

We investigate the role of defect states associated with different gate dielectric materials on charge transport in organic thin film transistors. Using a modulation technique we measure the magnitude and the phase of the photocurrent^1 in pentacene thin film transistors as a function of the modulation frequency. The photocurrent generation process is modeled as exciton dissociation due to interaction with localized traps. A time domain analyses of this multi-step process allows us to extract the density of defect states. We use this technique to compare the physical mechanism underlying performances of pentacene devices fabricated with different dielectric materials. *Supported by the Laboratory for Physical Science ^1 M. Breban, et al. ``Photocurrent probe of field-dependent mobility in organic thin-film transistors'' Appl. Phys. Letts. 87, 203503 (2005)

Effects of mechanical strain on the performance of germanene sheets: Strength, failure behavior, and electronic structure

NASA Astrophysics Data System (ADS)

Ding, Ning; Wang, Huan; Liu, Long; Guo, Weimin; Chen, Xiangfeng; Wu, Chi-Man Lawrence

2018-02-01

As a two-dimensional material with a low-buckling structure, germanene has attracted considerable interest because of its excellent physical properties, such as massless Dirac fermions and quantum spin Hall effect. The mechanical characteristics of germanene are of the utmost importance when one is assessing its viability for nanodevices, especially for ones with defects. In this work, the stabilities, mechanical properties, and changes in electronic properties under mechanical strain for both pristine and defective germanene sheets were studied and analyzed with use of density functional theory. The mechanical properties of defect-free germanene exhibited obvious anisotropy along different directions. The mechanical properties of germanene sheets exhibited high sensitivity to the defect parameters, such as the linear density of vacancies, the width of the cracks, and the inflection angles caused by the grain boundaries. In addition, the applied mechanical strain changed the electronic properties of germanene to a large extent. The information obtained will be useful for the understanding and potential application of germanene.

Effect of substrate nitridation temperature on the persistent photoconductivity of unintentionally-doped GaN layer grown by PAMBE

DOE Office of Scientific and Technical Information (OSTI.GOV)

Prakash, Nisha, E-mail: prakasnisha@gmail.com; Barvat, Arun; Anand, Kritika

2016-05-23

The surface roughness and defect density of GaN epitaxial layers grown on c-plane sapphire substrate are investigated and found to be dependent on nitridation temperature. GaN epitaxial layers grown after nitridation of sapphire at 200°C have a higher defect density and higher surface roughness compared to the GaN layers grown at 646°C nitridation as confirmed by atomic force microscopy (AFM). The persistent photoconductivity (PPC) was observed in both samples and it was found to be decreasing with decreasing temperature in the range 150-300°C due to long carrier lifetime and high electron mobility at low temperature. The photoresponse of the GaNmore » films grown in this study exhibit improved PPC due to their better surface morphology at 646°C nitrided sample. The point defects or extended microstructure defects limits the photocarrier lifetime and electron mobility at 200°C nitrided sample.« less

Evolution of radiation defect and radiation hardening in heat treated SA508 Gr3 steel

NASA Astrophysics Data System (ADS)

Jin, Hyung-Ha; Kwon, Junhyun; Shin, Chansun

2014-01-01

The formation of radiation defects and corresponding radiation hardening in heat-treated SA508 Gr3 steel after Fe ion irradiation were investigated by means of transmission electron microscopy and a nano-indentation technique. As the residual dislocation density is increased in the matrix, the formation of radiation defects is considerably weakened. Comparison between the characteristics of the radiation defect and an evaluation of radiation hardening indicates that a large dislocation loop contributes little to the radiation hardening in the heat-treated SA508 Gr3 steel.

Extensive respiratory chain defects in inhibitory interneurones in patients with mitochondrial disease

PubMed Central

Lax, Nichola Z.; Grady, John; Laude, Alex; Chan, Felix; Hepplewhite, Philippa D.; Gorman, Grainne; Whittaker, Roger G.; Ng, Yi; Cunningham, Mark O.

2015-01-01

Aims Mitochondrial disorders are among the most frequently inherited cause of neurological disease and arise due to mutations in mitochondrial or nuclear DNA. Currently, we do not understand the specific involvement of certain brain regions or selective neuronal vulnerability in mitochondrial disease. Recent studies suggest γ‐aminobutyric acid (GABA)‐ergic interneurones are particularly susceptible to respiratory chain dysfunction. In this neuropathological study, we assess the impact of mitochondrial DNA defects on inhibitory interneurones in patients with mitochondrial disease. Methods Histochemical, immunohistochemical and immunofluorescent assays were performed on post‐mortem brain tissue from 10 patients and 10 age‐matched control individuals. We applied a quantitative immunofluorescent method to interrogate complex I and IV protein expression in mitochondria within GABAergic interneurone populations in the frontal, temporal and occipital cortices. We also evaluated the density of inhibitory interneurones in serial sections to determine if cell loss was occurring. Results We observed significant, global reductions in complex I expression within GABAergic interneurones in frontal, temporal and occipital cortices in the majority of patients. While complex IV expression is more variable, there is reduced expression in patients harbouring m.8344A>G point mutations and POLG mutations. In addition to the severe respiratory chain deficiencies observed in remaining interneurones, quantification of GABAergic cell density showed a dramatic reduction in cell density suggesting interneurone loss. Conclusions We propose that the combined loss of interneurones and severe respiratory deficiency in remaining interneurones contributes to impaired neuronal network oscillations and could underlie development of neurological deficits, such as cognitive impairment and epilepsy, in mitochondrial disease. PMID:25786813

Augmentation of failed human vertebrae with critical un-contained lytic defect restores their structural competence under functional loading: An experimental study.

PubMed

Alkalay, Ron N; von Stechow, Dietrich; Hackney, David B

2015-07-01

Lytic spinal lesions reduce vertebral strength and may result in their fracture. Vertebral augmentation is employed clinically to provide mechanical stability and pain relief for vertebrae with lytic lesions. However, little is known about its efficacy in strengthening fractured vertebrae containing lytic metastasis. Eighteen unembalmed human lumbar vertebrae, having simulated uncontained lytic defects and tested to failure in a prior study, were augmented using a transpedicular approach and re-tested to failure using a wedge fracture model. Axial and moment based strength and stiffness parameters were used to quantify the effect of augmentation on the structural response of the failed vertebrae. Effects of cement volume, bone mineral density and vertebral geometry on the change in structural response were investigated. Augmentation increased the failed lytic vertebral strength [compression: 85% (P<0.001), flexion: 80% (P<0.001), anterior-posterior shear: 95%, P<0.001)] and stiffness [(40% (P<0.05), 53% (P<0.05), 45% (P<0.05)]. Cement volume correlated with the compressive strength (r(2)=0.47, P<0.05) and anterior-posterior shear strength (r(2)=0.52, P<0.05) and stiffness (r(2)=0.45, P<0.05). Neither the geometry of the failed vertebrae nor its pre-fracture bone mineral density correlated with the volume of cement. Vertebral augmentation is effective in bolstering the failed lytic vertebrae compressive and axial structural competence, showing strength estimates up to 50-90% of historical values of osteoporotic vertebrae without lytic defects. This modest increase suggests that lytic vertebrae undergo a high degree of structural damage at failure, with strength only partially restored by vertebral augmentation. The positive effect of cement volume is self-limiting due to extravasation. Copyright © 2015. Published by Elsevier Ltd.

Dislocation reduction in heteroepitaxial Ge on Si using SiO{sub 2} lined etch pits and epitaxial lateral overgrowth

DOE Office of Scientific and Technical Information (OSTI.GOV)

Leonhardt, Darin; Han, Sang M.

2011-09-12

We report a technique that significantly reduces threading dislocations in Ge on Si heteroepitaxy. Germanium is first grown on Si and etched to produce pits in the surface where threading dislocations terminate. Further processing leaves a layer of SiO{sub 2} only within etch pits. Subsequent selective epitaxial Ge growth results in coalescence above the SiO{sub 2}. The SiO{sub 2} blocks the threading dislocations from propagating into the upper Ge epilayer. With annealed Ge films grown on Si, the said method reduces the defect density from 2.6 x 10{sup 8} to 1.7 x 10{sup 6} cm{sup -2}, potentially making the layermore » suitable for electronic and photovoltaic devices.« less

Modification of graphene by ion beam

NASA Astrophysics Data System (ADS)

Gawlik, G.; Ciepielewski, P.; Jagielski, J.; Baranowski, J.

2017-09-01

Ion induced defect generation in graphene was analyzed using Raman spectroscopy. A single layer graphene membrane produced by chemical vapor deposition (CVD) on copper foil and then transferred on glass substrate was subjected to helium, carbon, nitrogen, argon and krypton ions bombardment at energies from the range 25 keV to 100 keV. A density of ion induced defects and theirs mean size were estimated by using Raman measurements. Increasing number of defects generated by ion with increase of ion mass and decrease of ion energy was observed. Dependence of ion defect efficiency (defects/ion) on ion mass end energy was proportional to nuclear stopping power simulated by SRIM. No correlation between ion defect efficiency and electronic stopping power was observed.

Electrical Impact of SiC Structural Crystal Defects on High Electric Field Devices

NASA Technical Reports Server (NTRS)

Neudeck, Philip G.

1999-01-01

Commercial epilayers are known to contain a variety of crystallographic imperfections. including micropipes, closed core screw dislocations. low-angle boundaries, basal plane dislocations, heteropolytypic inclusions, and non-ideal surface features like step bunching and pits. This paper reviews the limited present understanding of the operational impact of various crystal defects on SiC electrical devices. Aside from micropipes and triangular inclusions whose densities have been shrinking towards manageably small values in recent years, many of these defects appear to have little adverse operational and/or yield impact on SiC-based sensors, high-frequency RF, and signal conditioning electronics. However high-power switching devices used in power management and distribution circuits have historically (in silicon experience) demanded the highest material quality for prolonged safe operation, and are thus more susceptible to operational reliability problems that arise from electrical property nonuniformities likely to occur at extended crystal defects. A particular emphasis is placed on the impact of closed-core screw dislocations on high-power switching devices, because these difficult to observe defects are present in densities of thousands per cm,in commercial SiC epilayers. and their reduction to acceptable levels seems the most problematic at the present time.

Calvarial reconstruction using high-density porous polyethylene cranial hemispheres

PubMed Central

Mokal, Nitin J.; Desai, Mahinoor F.

2011-01-01

Aims: Cranial vault reconstruction can be performed with a variety of autologous or alloplastic materials. We describe our experience using high-density porous polyethylene (HDPE) cranial hemisphere for cosmetic and functional restoration of skull defects. The porous nature of the implant allows soft tissue ingrowth, which decreases the incidence of infection. Hence, it can be used in proximity to paranasal sinuses and where previous alloplastic cranioplasties have failed due to implant infection. Materials and Methods: We used the HDPE implant in seven patients over a three-year period for reconstruction of moderate to large cranial defects. Two patients had composite defects, which required additional soft tissue in the form of free flap and tissue expansion. Results: In our series, decompressive craniectomy following trauma was the commonest aetiology and all defects were located in the fronto-parieto-temporal region. The defect size was 10 cm on average in the largest diameter. All patients had good post-operative cranial contour and we encountered no infections, implant exposure or implant migration. Conclusions: Our results indicate that the biocompatibility and flexibility of the HDPE cranial hemisphere implant make it an excellent alternative to existing methods of calvarial reconstruction. PMID:22279274

Interactions of atomic hydrogen with amorphous SiO2

NASA Astrophysics Data System (ADS)

Yue, Yunliang; Wang, Jianwei; Zhang, Yuqi; Song, Yu; Zuo, Xu

2018-03-01

Dozens of models are investigated by the first-principles calculations to simulate the interactions of an atomic hydrogen with a defect-free random network of amorphous SiO2 (a-SiO2) and oxygen vacancies. A wide variety of stable configurations are discovered due to the disorder of a-SiO2, and their structures, charges, magnetic moments, spin densities, and density of states are calculated. The atomic hydrogen interacts with the defect-free a-SiO2 in positively or negatively charged state, and produces the structures absent in crystalline SiO2. It passivates the neutral oxygen vacancies and generates two neutral hydrogenated E‧ centers with different Si dangling bond projections. Electron spin resonance parameters, including Fermi contacts, and g-tensors, are calculated for these centers. The atomic hydrogen interacts with the positive oxygen vacancies in dimer configuration, and generate four different positive hydrogenated defects, two of which are puckered like the Eγ‧ centers. This research helps to understand the interactions between an atomic hydrogen, and defect-free a-SiO2 and oxygen vacancies, which may generate the hydrogen-complexed defects that play a key role in the degeneration of silicon/silica-based microelectronic devices.

Use of Adipose Derived Stem Cells to Treat Large Bone Defects. Addendum

DTIC Science & Technology

2009-07-01

optimal delivery . We have also completed characterization of our segmental defect model, including analysis of vascular ingrowth during defect healing...cells seeded in 1.2% Keltone alginate at a density of 12-15x106cells/ml were loaded on 24-well transwell insert membranes [6]. Once hydrogel discs...process from tissue culture plates and hydrogels does not alter the surface phenotype. Gene expression of surface markers and proteins associated with

Mechanism of phosphorus passivation of near-interface oxide traps in 4H–SiC MOS devices investigated by CCDLTS and DFT calculation

NASA Astrophysics Data System (ADS)

Jayawardena, Asanka; Shen, X.; Mooney, P. M.; Dhar, Sarit

2018-06-01

Interfacial charge trapping in 4H–SiC MOS capacitors with P doped SiO2 or phospho-silicate glass (PSG) as a gate dielectric has been investigated with temperature dependent capacitance–voltage measurements and constant capacitance deep level transient spectroscopy (CCDLTS) measurements. The measurements indicate that P doping in the dielectric results in significant reduction of near-interface electron traps that have energy levels within 0.5 eV of the 4H–SiC conduction band edge. Extracted trap densities confirm that the phosphorus induced near-interface trap reduction is significantly more effective than interfacial nitridation, which is typically used for 4H–SiC MOSFET processing. The CCDLTS measurements reveal that the two broad near-interface trap peaks, named ‘O1’ and ‘O2’, with activation energies around 0.15 eV and 0.4 eV below the 4H–SiC conduction band that are typically observed in thermal oxides on 4H–SiC, are also present in PSG devices. Previous atomic scale ab initio calculations suggested these O1 and O2 traps to be carbon dimers substituted for oxygen dimers (CO=CO) and interstitial Si (Sii) in SiO2, respectively. Theoretical considerations in this work suggest that the presence of P in the near-interfacial region reduces the stability of the CO=CO defects and reduces the density of Sii defects through the network restructuring. Qualitative comparison of results in this work and reported work suggest that the O1 and O2 traps in SiO2/4H–SiC MOS system negatively impact channel mobility in 4H–SiC MOSFETs.

High operation temperature of HgCdTe photodiodes by bulk defect passivation

NASA Astrophysics Data System (ADS)

Boieriu, Paul; Velicu, S.; Bommena, R.; Buurma, C.; Blisset, C.; Grein, C.; Sivananthan, S.; Hagler, P.

2013-01-01

Spatial noise and the loss of photogenerated current due material non-uniformities limit the performance of long wavelength infrared (LWIR) HgCdTe detector arrays. Reducing the electrical activity of defects is equivalent to lowering their density, thereby allowing detection and discrimination over longer ranges. Infrared focal plane arrays (IRFPAs) in other spectral bands will also benefit from detectivity and uniformity improvements. Larger signal-to-noise ratios permit either improved accuracy of detection/discrimination when an IRFPA is employed under current operating conditions, or provide similar performance with the IRFPA operating under less stringent conditions such as higher system temperature, increased system jitter or damaged read out integrated circuit (ROIC) wells. The bulk passivation of semiconductors with hydrogen continues to be investigated for its potential to become a tool for the fabrication of high performance devices. Inductively coupled plasmas have been shown to improve the quality and uniformity of semiconductor materials and devices. The retention of the benefits following various aging conditions is discussed here.

Loss of mTOR-dependent macroautophagy causes autistic-like synaptic pruning deficits.

PubMed

Tang, Guomei; Gudsnuk, Kathryn; Kuo, Sheng-Han; Cotrina, Marisa L; Rosoklija, Gorazd; Sosunov, Alexander; Sonders, Mark S; Kanter, Ellen; Castagna, Candace; Yamamoto, Ai; Yue, Zhenyu; Arancio, Ottavio; Peterson, Bradley S; Champagne, Frances; Dwork, Andrew J; Goldman, James; Sulzer, David

2014-09-03

Developmental alterations of excitatory synapses are implicated in autism spectrum disorders (ASDs). Here, we report increased dendritic spine density with reduced developmental spine pruning in layer V pyramidal neurons in postmortem ASD temporal lobe. These spine deficits correlate with hyperactivated mTOR and impaired autophagy. In Tsc2 ± ASD mice where mTOR is constitutively overactive, we observed postnatal spine pruning defects, blockade of autophagy, and ASD-like social behaviors. The mTOR inhibitor rapamycin corrected ASD-like behaviors and spine pruning defects in Tsc2 ± mice, but not in Atg7(CKO) neuronal autophagy-deficient mice or Tsc2 ± :Atg7(CKO) double mutants. Neuronal autophagy furthermore enabled spine elimination with no effects on spine formation. Our findings suggest that mTOR-regulated autophagy is required for developmental spine pruning, and activation of neuronal autophagy corrects synaptic pathology and social behavior deficits in ASD models with hyperactivated mTOR. Copyright © 2014 Elsevier Inc. All rights reserved.

A synchrotron study of microstructure gradient in laser additively formed epitaxial Ni-based superalloy

DOE PAGES

Xue, Jiawei; Zhang, Anfeng; Li, Yao; ...

2015-10-08

Laser additive forming is considered to be one of the promising techniques to repair single crystal Ni-based superalloy parts to extend their life and reduce the cost. Preservation of the single crystalline nature and prevention of thermal mechanical failure are two of the most essential issues for the application of this technique. Here we employ synchrotron X-ray microdiffraction to evaluate the quality in terms of crystal orientation and defect distribution of a Ni-based superalloy DZ125L directly formed by a laser additive process rooted from a single crystalline substrate of the same material. We show that a disorientation gradient caused bymore » a high density of geometrically necessary dislocations and resultant subgrains exists in the interfacial region between the epitaxial and stray grains. This creates a potential relationship of stray grain formation and defect accumulation. In conclusion, the observation offers new directions on the study of performance control and reliability of the laser additive manufactured superalloys.« less

Band gap grading and photovoltaic performance of solution-processed Cu(In,Ga)S2 thin-film solar cells.

PubMed

Sohn, So Hyeong; Han, Noh Soo; Park, Yong Jin; Park, Seung Min; An, Hee Sang; Kim, Dong-Wook; Min, Byoung Koun; Song, Jae Kyu

2014-12-28

The photophysical properties of CuInxGa1-xS2 (CIGS) thin films, prepared by solution-based coating methods, are investigated to understand the correlation between the optical properties of these films and the electrical characteristics of solar cells fabricated using these films. Photophysical properties, such as the depth-dependent band gap and carrier lifetime, turn out to be at play in determining the energy conversion efficiency of solar cells. A double grading of the band gap in CIGS films enhances solar cell efficiency, even when defect states disturb carrier collection by non-radiative decay. The combinational stacking of different density films leads to improved solar cell performance as well as efficient fabrication because a graded band gap and reduced shunt current increase carrier collection efficiency. The photodynamics of minority-carriers suggests that the suppression of defect states is a primary area of improvement in CIGS thin films prepared by solution-based methods.

Influence of antisite defects and stacking faults on the magnetocrystalline anisotropy of FePt

NASA Astrophysics Data System (ADS)

Wolloch, M.; Suess, D.; Mohn, P.

2017-09-01

We present density functional theory (DFT) calculations of the magnetic anisotropy energy (MAE) of FePt, which is of great interest for magnetic recording applications. Our data, and the majority of previously calculated results for perfectly ordered crystals, predict a MAE of ˜3.0 meV per formula unit, which is significantly larger than experimentally measured values. Analyzing the effects of disorder by introducing stacking faults (SFs) and antisite defects (ASDs) in varying concentrations we are able to reconcile calculations with experimental data and show that even a low concentration of ASDs are able to reduce the MAE of FePt considerably. Investigating the effect of exact exchange and electron correlation within the adiabatic-connection dissipation fluctuation theorem in the random phase approximation (ACDFT-RPA) reveals a significantly smaller influence on the MAE. Thus the effect of disorder, and more specifically ASDs, is the crucial factor in explaining the deviation of common DFT calculations of FePt to experimental measurements.

Investigation of the tunnel magnetoresistance in junctions with a strontium stannate barrier

DOE Office of Scientific and Technical Information (OSTI.GOV)

Althammer, Matthias; Bavarian Academy of Sciences and Humanities; Vikam Singh, Amit

In this paper, we experimentally investigate the structural, magnetic, and electrical transport properties of La 0.67 Sr 0.33MnO 3 based magnetic tunnel junctions with a SrSnO 3 barrier. Our results show that despite the high density of defects in the strontium stannate barrier, due to the large lattice mismatch, the observed tunnel magnetoresistance (TMR) is comparable to tunnel junctions with a better lattice matched SrTiO 3 barrier, reaching values of up to 350% at T = 5K. Further analysis of the current-voltage characteristics of the junction and the bias voltage dependence of the observed tunnel magnetoresistance show a decrease ofmore » the TMR with increasing bias voltage. In addition, the observed TMR vanishes for T > 200K. Finally, our results suggest that by employing a better lattice matched ferromagnetic electrode, and thus reducing the structural defects in the strontium stannate barrier, even larger TMR ratios might be possible in the future.« less

A synchrotron study of microstructure gradient in laser additively formed epitaxial Ni-based superalloy.

PubMed

Xue, Jiawei; Zhang, Anfeng; Li, Yao; Qian, Dan; Wan, Jingchun; Qi, Baolu; Tamura, Nobumichi; Song, Zhongxiao; Chen, Kai

2015-10-08

Laser additive forming is considered to be one of the promising techniques to repair single crystal Ni-based superalloy parts to extend their life and reduce the cost. Preservation of the single crystalline nature and prevention of thermal mechanical failure are two of the most essential issues for the application of this technique. Here we employ synchrotron X-ray microdiffraction to evaluate the quality in terms of crystal orientation and defect distribution of a Ni-based superalloy DZ125L directly formed by a laser additive process rooted from a single crystalline substrate of the same material. We show that a disorientation gradient caused by a high density of geometrically necessary dislocations and resultant subgrains exists in the interfacial region between the epitaxial and stray grains. This creates a potential relationship of stray grain formation and defect accumulation. The observation offers new directions on the study of performance control and reliability of the laser additive manufactured superalloys.

A synchrotron study of microstructure gradient in laser additively formed epitaxial Ni-based superalloy

PubMed Central

Xue, Jiawei; Zhang, Anfeng; Li, Yao; Qian, Dan; Wan, Jingchun; Qi, Baolu; Tamura, Nobumichi; Song, Zhongxiao; Chen, Kai

2015-01-01

Laser additive forming is considered to be one of the promising techniques to repair single crystal Ni-based superalloy parts to extend their life and reduce the cost. Preservation of the single crystalline nature and prevention of thermal mechanical failure are two of the most essential issues for the application of this technique. Here we employ synchrotron X-ray microdiffraction to evaluate the quality in terms of crystal orientation and defect distribution of a Ni-based superalloy DZ125L directly formed by a laser additive process rooted from a single crystalline substrate of the same material. We show that a disorientation gradient caused by a high density of geometrically necessary dislocations and resultant subgrains exists in the interfacial region between the epitaxial and stray grains. This creates a potential relationship of stray grain formation and defect accumulation. The observation offers new directions on the study of performance control and reliability of the laser additive manufactured superalloys. PMID:26446425

Investigation of the tunnel magnetoresistance in junctions with a strontium stannate barrier

DOE PAGES

Althammer, Matthias; Bavarian Academy of Sciences and Humanities; Vikam Singh, Amit; ...

2016-12-16

In this paper, we experimentally investigate the structural, magnetic, and electrical transport properties of La 0.67 Sr 0.33MnO 3 based magnetic tunnel junctions with a SrSnO 3 barrier. Our results show that despite the high density of defects in the strontium stannate barrier, due to the large lattice mismatch, the observed tunnel magnetoresistance (TMR) is comparable to tunnel junctions with a better lattice matched SrTiO 3 barrier, reaching values of up to 350% at T = 5K. Further analysis of the current-voltage characteristics of the junction and the bias voltage dependence of the observed tunnel magnetoresistance show a decrease ofmore » the TMR with increasing bias voltage. In addition, the observed TMR vanishes for T > 200K. Finally, our results suggest that by employing a better lattice matched ferromagnetic electrode, and thus reducing the structural defects in the strontium stannate barrier, even larger TMR ratios might be possible in the future.« less

Role of defects in laser-induced modifications of silica coatings and fused silica using picosecond pulses at 1053 nm: II Scaling laws and the density of precursors

DOE PAGES

Laurence, T. A.; Negres, R. A.; Ly, S.; ...

2017-06-22

Here, we investigate the role of defects in laser-induced damage of fused silica and of silica coatings produced by e-beam and PIAD processes which are used in damage resistant, multi-layer dielectric, reflective optics. We perform experiments using 1053 nm, 1–60 ps laser pulses with varying beam size, number of shots, and pulse widths in order to understand the characteristics of defects leading to laser-induced damage. This pulse width range spans a transition in mechanisms from intrinsic material ablation for short pulses to defect-dominated damage for longer pulses. We show that for pulse widths as short as 10 ps, laser-induced damagemore » properties of fused silica and silica films are dominated by isolated absorbers. The density of these precursors and their fluence dependence of damage initiation suggest a single photon process for initial energy absorption in these precursors. Higher density precursors that initiate close to the ablation threshold at shorter pulse widths are also observed in fused silica, whose fluence and pulse width scaling suggest a multiphoton initiation process. We also show that these initiated damage sites grow with subsequent laser pulses. We show that scaling laws obtained in more conventional ways depend on the beam size and on the definition of damage for ps pulses. For this reason, coupling scaling laws with the density of precursors are critical to understanding the damage limitations of optics in the ps regime.« less

Role of defects in laser-induced modifications of silica coatings and fused silica using picosecond pulses at 1053 nm: II Scaling laws and the density of precursors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Laurence, T. A.; Negres, R. A.; Ly, S.

Here, we investigate the role of defects in laser-induced damage of fused silica and of silica coatings produced by e-beam and PIAD processes which are used in damage resistant, multi-layer dielectric, reflective optics. We perform experiments using 1053 nm, 1–60 ps laser pulses with varying beam size, number of shots, and pulse widths in order to understand the characteristics of defects leading to laser-induced damage. This pulse width range spans a transition in mechanisms from intrinsic material ablation for short pulses to defect-dominated damage for longer pulses. We show that for pulse widths as short as 10 ps, laser-induced damagemore » properties of fused silica and silica films are dominated by isolated absorbers. The density of these precursors and their fluence dependence of damage initiation suggest a single photon process for initial energy absorption in these precursors. Higher density precursors that initiate close to the ablation threshold at shorter pulse widths are also observed in fused silica, whose fluence and pulse width scaling suggest a multiphoton initiation process. We also show that these initiated damage sites grow with subsequent laser pulses. We show that scaling laws obtained in more conventional ways depend on the beam size and on the definition of damage for ps pulses. For this reason, coupling scaling laws with the density of precursors are critical to understanding the damage limitations of optics in the ps regime.« less

Influence of vacancy defect on surface feature and adsorption of Cs on GaN(0001) surface.

PubMed

Ji, Yanjun; Du, Yujie; Wang, Meishan

2014-01-01

The effects of Ga and N vacancy defect on the change in surface feature, work function, and characteristic of Cs adsorption on a (2 × 2) GaN(0001) surface have been investigated using density functional theory with a plane-wave ultrasoft pseudopotential method based on first-principles calculations. The covalent bonds gain strength for Ga vacancy defect, whereas they grow weak for N vacancy defect. The lower work function is achieved for Ga and N vacancy defect surfaces than intact surface. The most stable position of Cs adatom on Ga vacancy defect surface is at T1 site, whereas it is at B(Ga) site on N vacancy defect surface. The E(ads) of Cs on GaN(0001) vacancy defect surface increases compared with that of intact surface; this illustrates that the adsorption of Cs on intact surface is more stable.

Identifying Defects with Guided Algorithms in Bragg Coherent Diffractive Imaging

DOE PAGES

Ulvestad, A.; Nashed, Y.; Beutier, G.; ...

2017-08-30

In this study, crystallographic defects such as dislocations can significantly alter material properties and functionality. However, imaging these imperfections during operation remains challenging due to the short length scales involved and the reactive environments of interest. Bragg coherent diffractive imaging (BCDI) has emerged as a powerful tool capable of identifying dislocations, twin domains, and other defects in 3D detail with nanometer spatial resolution within nanocrystals and grains in reactive environments. However, BCDI relies on phase retrieval algorithms that can fail to accurately reconstruct the defect network. Here, we use numerical simulations to explore different guided phase retrieval algorithms for imagingmore » defective crystals using BCDI. We explore different defect types, defect densities, Bragg peaks, and guided algorithm fitness metrics as a function of signal-to-noise ratio. Based on these results, we offer a general prescription for phasing of defective crystals with no a prior knowledge.« less

Irradiation defect dispersions and effective dislocation mobility in strained ferritic grains: A statistical analysis based on 3D dislocation dynamics simulations

NASA Astrophysics Data System (ADS)

Li, Y.; Robertson, C.

2018-06-01

The influence of irradiation defect dispersions on plastic strain spreading is investigated by means of three-dimensional dislocation dynamics (DD) simulations, accounting for thermally activated slip and cross-slip mechanisms in Fe-2.5%Cr grains. The defect-induced evolutions of the effective screw dislocation mobility are evaluated by means of statistical comparisons, for various defect number density and defect size cases. Each comparison is systematically associated with a quantitative Defect-Induced Apparent Straining Temperature shift (or «ΔDIAT»), calculated without any adjustable parameters. In the investigated cases, the ΔDIAT level associated with a given defect dispersion closely replicates the measured ductile to brittle transition temperature shift (ΔDBTT) due to the same, actual defect dispersion. The results are further analyzed in terms of dislocation-based plasticity mechanisms and their possible relations with the dose-dependent changes of the ductile to brittle transition temperature.

Influence of Vacancy Defect on Surface Feature and Adsorption of Cs on GaN(0001) Surface

PubMed Central

Ji, Yanjun; Du, Yujie; Wang, Meishan

2014-01-01

The effects of Ga and N vacancy defect on the change in surface feature, work function, and characteristic of Cs adsorption on a (2 × 2) GaN(0001) surface have been investigated using density functional theory with a plane-wave ultrasoft pseudopotential method based on first-principles calculations. The covalent bonds gain strength for Ga vacancy defect, whereas they grow weak for N vacancy defect. The lower work function is achieved for Ga and N vacancy defect surfaces than intact surface. The most stable position of Cs adatom on Ga vacancy defect surface is at T1 site, whereas it is at BGa site on N vacancy defect surface. The E ads of Cs on GaN(0001) vacancy defect surface increases compared with that of intact surface; this illustrates that the adsorption of Cs on intact surface is more stable. PMID:25126599

Identifying Defects with Guided Algorithms in Bragg Coherent Diffractive Imaging

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ulvestad, A.; Nashed, Y.; Beutier, G.

In this study, crystallographic defects such as dislocations can significantly alter material properties and functionality. However, imaging these imperfections during operation remains challenging due to the short length scales involved and the reactive environments of interest. Bragg coherent diffractive imaging (BCDI) has emerged as a powerful tool capable of identifying dislocations, twin domains, and other defects in 3D detail with nanometer spatial resolution within nanocrystals and grains in reactive environments. However, BCDI relies on phase retrieval algorithms that can fail to accurately reconstruct the defect network. Here, we use numerical simulations to explore different guided phase retrieval algorithms for imagingmore » defective crystals using BCDI. We explore different defect types, defect densities, Bragg peaks, and guided algorithm fitness metrics as a function of signal-to-noise ratio. Based on these results, we offer a general prescription for phasing of defective crystals with no a prior knowledge.« less

Three-dimensional characterization and distribution of fabrication defects in bilayered lithium disilicate glass-ceramic molar crowns.

PubMed

Jian, Yutao; He, Zi-Hua; Dao, Li; Swain, Michael V; Zhang, Xin-Ping; Zhao, Ke

2017-04-01

To investigate and characterize the distribution of fabrication defects in bilayered lithium disilicate glass-ceramic (LDG) crowns using micro-CT and 3D reconstruction. Ten standardized molar crowns (IPS e.max Press; Ivoclar Vivadent) were fabricated by heat-pressing on a core and subsequent manual veneering. All crowns were scanned by micro-CT and 3D reconstructed. Volume, position and sphericity of each defect was measured in every crown. Each crown was divided into four regions-central fossa (CF), occlusal fossa (OF), cusp (C) and axial wall (AW). Porosity and number density of each region were calculated. Statistical analyses were performed using Welch two sample t-test, Friedman one-way rank sum test and Nemenyi post-hoc test. The defect volume distribution type was determined based on Akaike information criterion (AIC). The core ceramic contained fewer defects (p<0.001) than the veneer layer. The size of smaller defects, which were 95% of the total, obeyed a logarithmic normal distribution. Region CF showed higher porosity (p<0.001) than the other regions. Defect number density of region CF was higher than region C (p<0.001) and region AW (p=0.029), but no difference was found between region CF and OF (p>0.05). Four of ten specimens contained the largest pores in region CF, while for the remaining six specimens the largest pore was in region OF. LDG core ceramic contained fewer defects than the veneer ceramic. LDG strength estimated from pore size was comparable to literature values. Large defects were more likely to appear at the core-veneer interface of occlusal fossa, while small defects also distributed in every region of the crowns but tended to aggregate in the central fossa region. Size distribution of small defects in veneer obeyed a logarithmic normal distribution. Copyright © 2017. Published by Elsevier Ltd.

Optical transmission properties of an anisotropic defect cavity in one-dimensional photonic crystal

NASA Astrophysics Data System (ADS)

Ouchani, Noama; El Moussaouy, Abdelaziz; Aynaou, Hassan; El Hassouani, Youssef; El Boudouti, El Houssaine; Djafari-Rouhani, Bahram

2018-01-01

We investigate theoretically the possibility to control the optical transmission in the visible and infrared regions by a defective one dimensional photonic crystal formed by a combination of a finite isotropic superlattice and an anisotropic defect layer. The Green's function approach has been used to derive the reflection and the transmission coefficients, as well as the densities of states of the optical modes. We evaluate the delay times of the localized modes and we compare their behavior with the total densities of states. We show that the birefringence of an anisotropic defect layer has a significant impact on the behavior of the optical modes in the electromagnetic forbidden bands of the structure. The amplitudes of the defect modes in the transmission and the delay time spectrum, depend strongly on the position of the cavity layer within the photonic crystal. The anisotropic defect layer induces transmission zeros in one of the two components of the transmission as a consequence of a destructive interference of the two polarized waves within this layer, giving rise to negative delay times for some wavelengths in the visible and infrared light ranges. This property is a typical characteristic of the anisotropic photonic layer and is without analogue in their counterpart isotropic defect layers. This structure offers several possibilities for controlling the frequencies, transmitted intensities and the delay times of the optical modes in the visible and infrared regions. It can be a good candidate for realizing high-precision optical filters.

Mechanisms of oxygen permeation through plastic films and barrier coatings

NASA Astrophysics Data System (ADS)

Wilski, Stefan; Wipperfürth, Jens; Jaritz, Montgomery; Kirchheim, Dennis; Mitschker, Felix; Awakowicz, Peter; Dahlmann, Rainer; Hopmann, Christian

2017-10-01

Oxygen and water vapour permeation through plastic films in food packaging or other applications with high demands on permeation are prevented by inorganic barrier films. Most of the permeation occurs through small defects (<3 µm) in the barrier coating. The defects were visualized by etching with reactive oxygen in a capacitively coupled plasma and subsequent SEM imaging. In this work, defects in SiO x -coatings deposited by plasma-enhanced chemical vapour deposition on polyethylene terephthalate (PET) are investigated and the mass transport through the polymer is simulated in a 3D approach. Calculations of single defects showed that there is no linear correlation between the defect area and the resulting permeability. The influence of adjacent defects in different distances was observed and led to flow reduction functions depending on the defect spacing and defect area. A critical defect spacing where no interaction between defects occurs was found and compared to other findings. According to the superposition principle, the permeability of single defects was added up and compared to experimentally determined oxygen permeation. The results showed the same trend of decreasing permeability with decreasing defect densities.

Exciton polariton spectra and limiting factors for the room-temperature photoluminescence efficiency in ZnO

NASA Astrophysics Data System (ADS)

Chichibu, S. F.; Uedono, A.; Tsukazaki, A.; Onuma, T.; Zamfirescu, M.; Ohtomo, A.; Kavokin, A.; Cantwell, G.; Litton, C. W.; Sota, T.; Kawasaki, M.

2005-04-01

Static and dynamic responses of excitons in state-of-the-art bulk and epitaxial ZnO are reviewed to support the possible realization of polariton lasers, which are coherent and monochromatic light sources due to Bose condensation of exciton-polaritons in semiconductor microcavities (MCs). To grasp the current problems and to pave the way for obtaining ZnO epilayers of improved quality, the following four principal subjects are treated: (i) polarized optical reflectance (OR), photoreflectance (PR) and photoluminescence (PL) spectra of the bulk and epitaxial ZnO were recorded at 8 K. Energies of PR resonances corresponded to those of upper and lower exciton-polariton branches, where A-, B- and C-excitons couple simultaneously to an electromagnetic wave. PL peaks due to the corresponding polariton branches were observed. Longitudinal-transverse splittings (ωLT) of the corresponding excitons were 1.5, 11.1 and 13.1 meV, respectively. The latter two values are more than two orders of magnitude greater than that of GaAs being 0.08 meV. (ii) Using these values and material parameters, corresponding vacuum-field Rabi splitting of exciton-polaritons coupled to a model MC mode was calculated to be 191 meV, which is the highest value ever reported for semiconductor MCs and satisfies the requirements to observe the strong exciton-light coupling regime necessary for polariton lasing above room temperature. (iii) Polarized OR and PR spectra of an out-plane nonpolar (1\\,1\\,\\bar{2}\\,0) ZnO epilayer grown by laser-assisted molecular beam epitaxy (L-MBE) were measured, since ZnO quantum wells (QWs) grown in nonpolar orientations are expected to show higher emission efficiencies due to the elimination of spontaneous and piezoelectric polarization fields normal to the QW plane. They exhibited in-plane anisotropic exciton resonances according to the polarization selection rules for anisotropically-strained wurzite material. (iv) Impacts of point defects on the nonradiative processes in L-MBE ZnO were studied using time-resolved PL making a connection with the results of positron annihilation measurement. Free excitonic PL intensity at room temperature naturally increased with the increase in nonradiative lifetime (τnr). The value of τnr increased and density or size of Zn vacancies (VZn) decreased with increasing growth temperature (Tg) in heteroepitaxial films grown on a ScAlMgO4 substrate, and the use of homoepitaxial substrates further reduced VZn density. The value of τnr was shown to increase with the decrease in gross density of positively and negatively charged and neutral point defects including complexes rather than with the decrease in VZn density. The results indicate that the nonradiative recombination process is governed not by single point defects, but by certain defects introduced with the incorporation of VZn, such as VZn-defect complexes. As a result of defect elimination by growing the films at high Tg followed by subsequent post-growth in situ annealing, combined with the use of high-temperature-annealed ZnO self-buffer layer, a record long τnr for spontaneous emission of 3.8 ns was obtained at room temperature. By using progressively improving epitaxial growth methods, the polariton laser effect is expected to be observed at room temperature in the near future.

Physical-Mechanisms Based Reliability Analysis For Emerging Technologies

DTIC Science & Technology

2017-05-05

irradiation is great- ly enhanced by biasing the...devices during irradiation and/or applying high field stress be- fore irradiation . The resulting defect energy distributions were evaluated after... irradiation and/or high field stress via low-frequency noise measurements. Significant increases were observed in acceptor densities for defects with

One-Step Pyrolytic Synthesis of Multiwalled Carbon Nanotubes: The Role of Resupply of Carbon Species on the Quality Control.

PubMed

Rajavel, Krishnamoorthy; Saravanan, Padmanapan; Kumar, Ramasamy Thangavelu Rajendra

2018-05-01

An investigation on varying experimental parameters such as solution quantity (2.5, 5 and 7.5 mL) and reaction time (15, 30, 45 and 60 min) was carried out for the production of high-quality multiwalled carbon nanotubes (MWCNTs) in one step pyrolysis. Structural analysis revealed the uniform diameter distribution and the length of nanotubes in the range of 60-80 nm and 0.4-2 μm, respectively. Raman and X-ray diffraction analysis showed a remarkable reduction in defect density with increase in graphitization degree, upon increasing the solution volume and reaction time. MWCNTs prepared at higher solution quantity (7.5 mL) with higher reaction time (60 min) showed higher crystallinity (70% graphitization) and lower defect density (ID/IG: 0.56). The attainment in equilibrium of evaporation cum precipitation in formation of high quality nanotubes structure is evaluated. An effective resupplying of condensed precursors by re-evaporation leads for the achievement of low defect density nanotubes with higher product yield is achieved.

Strain controlled ferromagnetic-ferrimagnetic transition and vacancy formation energy of defective graphene.

PubMed

Zhang, Yajun; Sahoo, Mpk; Wang, Jie

2016-09-23

Single vacancy (SV)-induced magnetism in graphene has attracted much attention motivated by its potential in achieving new functionalities. However, a much higher vacancy formation energy limits its direct application in electronic devices and the dependency of spin interaction on the strain is unclear. Here, through first-principles density-functional theory calculations, we investigate the possibility of strain engineering towards lowering vacancy formation energy and inducing new magnetic states in defective graphene. It is found that the SV-graphene undergoes a phase transition from an initial ferromagnetic state to a ferrimagnetic state under a biaxial tensile strain. At the same time, the biaxial tensile strain significantly lowers the vacancy formation energy. The charge density, density of states and band theory successfully identify the origin and underlying physics of the transition. The predicted magnetic phase transition is attributed to the strain driven spin flipping at the C-atoms nearest to the SV-site. The magnetic semiconducting graphene induced by defect and strain engineering suggests an effective way to modulate both spin and electronic degrees of freedom in future spintronic devices.

Simulation of electron energy loss spectra of nanomaterials with linear-scaling density functional theory

DOE PAGES

Tait, E. W.; Ratcliff, L. E.; Payne, M. C.; ...

2016-04-20

Experimental techniques for electron energy loss spectroscopy (EELS) combine high energy resolution with high spatial resolution. They are therefore powerful tools for investigating the local electronic structure of complex systems such as nanostructures, interfaces and even individual defects. Interpretation of experimental electron energy loss spectra is often challenging and can require theoretical modelling of candidate structures, which themselves may be large and complex, beyond the capabilities of traditional cubic-scaling density functional theory. In this work, we present functionality to compute electron energy loss spectra within the onetep linear-scaling density functional theory code. We first demonstrate that simulated spectra agree withmore » those computed using conventional plane wave pseudopotential methods to a high degree of precision. The ability of onetep to tackle large problems is then exploited to investigate convergence of spectra with respect to supercell size. As a result, we apply the novel functionality to a study of the electron energy loss spectra of defects on the (1 0 1) surface of an anatase slab and determine concentrations of defects which might be experimentally detectable.« less

Non-contact, non-destructive, quantitative probing of interfacial trap sites for charge carrier transport at semiconductor-insulator boundary

DOE Office of Scientific and Technical Information (OSTI.GOV)

Choi, Wookjin; Miyakai, Tomoyo; Sakurai, Tsuneaki

The density of traps at semiconductor–insulator interfaces was successfully estimated using microwave dielectric loss spectroscopy with model thin-film organic field-effect transistors. The non-contact, non-destructive analysis technique is referred to as field-induced time-resolved microwave conductivity (FI-TRMC) at interfaces. Kinetic traces of FI-TRMC transients clearly distinguished the mobile charge carriers at the interfaces from the immobile charges trapped at defects, allowing both the mobility of charge carriers and the number density of trap sites to be determined at the semiconductor-insulator interfaces. The number density of defects at the interface between evaporated pentacene on a poly(methylmethacrylate) insulating layer was determined to be 10{supmore » 12 }cm{sup −2}, and the hole mobility was up to 6.5 cm{sup 2} V{sup −1} s{sup −1} after filling the defects with trapped carriers. The FI-TRMC at interfaces technique has the potential to provide rapid screening for the assessment of interfacial electronic states in a variety of semiconductor devices.« less

X-ray tomography of powder injection moulded micro parts using synchrotron radiation

NASA Astrophysics Data System (ADS)

Heldele, R.; Rath, S.; Merz, L.; Butzbach, R.; Hagelstein, M.; Haußelt, J.

2006-05-01

Powder injection moulding is one of the most promising replication methods for the mass production of metal and ceramic micro parts. The material for injection moulding, a so-called feedstock, consists of thermoplastic binder components and inorganic filler with approximately equal volume fractions. Injection moulding of the feedstock leads to a green part that can be processed to a dense metal or ceramic micro part by debinding and sintering. During the injection moulding process extremely high shear rates are applied. This promotes the separation of powder and binder leading to a particle density variation in the green part causing anisotropic shrinkage during post-processing. The knowledge of introducing density gradients and defects would consequently allow the optimization of the feedstock, the moulding parameters and the validation of a simulation tool based on the Dissipative Particle Dynamics which is currently under development, as well. To determine the particle density and defect distribution in micro parts synchrotron radiation tomography in absorption mode was used. Due to its parallel and monochromatic character a quantitative reconstruction, free of beam hardening artifacts, is possible. For the measurement, bending bars consisting of dispersed fused silica particles in a polymeric matrix were used. The presented results using this set-up show that crucial defects and density variations can be detected.

Use of direct washing of chemical dispense nozzle for defect control

NASA Astrophysics Data System (ADS)

Linnane, Michael; Mack, George; Longstaff, Christopher; Winter, Thomas

2006-03-01

Demands for continued defect reduction in 300mm IC manufacturing are driving process engineers to examine all aspects of the chemical apply process for improvement. Historically, the defect contribution from photoresist apply nozzles has been minimized through a carefully controlled process of "dummy dispenses" to keep the photoresist in the tip "fresh" and remove any solidified material, a preventive maintenance regime involving periodic cleaning or replacing of the nozzles, and reliance on a pool of solvent within the nozzle storage block to keep the photoresist from solidifying at the nozzle tip. The industry standard has worked well for the most part but has limitations in terms of cost effectiveness and absolute defect elimination. In this study, we investigate the direct washing of the chemical apply nozzle to reduce defects seen on the coated wafer. Data is presented on how the direct washing of the chemical dispense nozzle can be used to reduce coating related defects, reduce material costs from the reduction of "dummy dispense", and can reduce equipment downtime related to nozzle cleaning or replacement.

Studies of molecular-beam epitaxy growth of GaAs on porous Si substrates

NASA Technical Reports Server (NTRS)

Mii, Y. J.; Kao, Y. C.; Wu, B. J.; Wang, K. L.; Lin, T. L.; Liu, J. K.

1988-01-01

GaAs has been grown on porous Si directly and on Si buffer layer-porous Si substrates by molecular-beam epitaxy. In the case of GaAs growth on porous Si, transmission electron microscopy (TEM) reveals that the dominant defects in GaAs layers grown on porous Si are microtwins and stacking faults, which originate from the GaAs/porous Si interface. GaAs is found to penetrate into the porous Si layers. By using a thin Si buffer layer (50 nm), GaAs penetration diminishes and the density of microtwins and stacking faults is largely reduced and localized at the GaAs/Si buffer interface. However, there is a high density of threading dislocations remaining. Both Si (100) aligned and four degree tilted substrates have been examined in this study. TEM results show no observable effect of the tilted substrates on the quality of the GaAs epitaxial layer.

The role of surface roughness on dislocation bending and stress evolution in low mobility AlGaN films during growth

NASA Astrophysics Data System (ADS)

Bardhan, Abheek; Mohan, Nagaboopathy; Chandrasekar, Hareesh; Ghosh, Priyadarshini; Sridhara Rao, D. V.; Raghavan, Srinivasan

2018-04-01

The bending and interaction of threading dislocations are essential to reduce their density for applications involving III-nitrides. Bending of dislocation lines also relaxes the compressive growth stress that is essential to prevent cracking on cooling down due to tensile thermal expansion mismatch stress while growing on Si substrates. It is shown in this work that surface roughness plays a key role in dislocation bending. Dislocations only bend and relax compressive stresses when the lines intersect a smooth surface. These films then crack. In rough films, dislocation lines which terminate at the bottom of the valleys remain straight. Compressive stresses are not relaxed and the films are relatively crack-free. The reasons for this difference are discussed in this work along with the implications on simultaneously meeting the requirements of films being smooth, crack free and having low defect density for device applications.

Origin and Reduction of 1 / f Magnetic Flux Noise in Superconducting Devices

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kumar, P.; Sendelbach, S.; Beck, M. A.

2016-10-01

Magnetic flux noise is a dominant source of dephasing and energy relaxation in superconducting qubits. The noise power spectral density varies with frequency as 1=fα, with α ≲ 1, and spans 13 orders of magnitude. Recent work indicates that the noise is from unpaired magnetic defects on the surfaces of the superconducting devices. Here, we demonstrate that adsorbed molecular O2 is the dominant contributor to magnetism in superconducting thin films. We show that this magnetism can be reduced by appropriate surface treatment or improvement in the sample vacuum environment. We observe a suppression of static spin susceptibility by more thanmore » an order of magnitude and a suppression of 1=f magnetic flux noise power spectral density of up to a factor of 5. These advances open the door to the realization of superconducting qubits with improved quantum coherence.« less

Effect of annealing temperature on the thermal stress and dislocation density of mc-Si ingot grown by DS process for solar cell application

NASA Astrophysics Data System (ADS)

Sanmugavel, S.; Srinivasan, M.; Aravinth, K.; Ramasamy, P.

2018-04-01

90% of the solar industries are using crystalline silicon. Cost wise the multi-crystalline silicon solar cells are better compared to mono crystalline silicon. But because of the presence of grain boundaries, dislocations and impurities, the efficiency of the multi-crystalline silicon solar cells is lower than that of mono crystalline silicon solar cells. By reducing the defect and dislocation we can achieve high conversion efficiency. The velocity of dislocation motion increases with stress. By annealing the grown ingot at proper temperature we can decrease the stress and dislocation. Our simulation results show that the value of stress and dislocation density is decreased by annealing the grown ingot at 1400K and the input parameters can be implemented in real system to grow a better mc-Si ingot for energy harvesting applications.

Origin and Reduction of 1 /f Magnetic Flux Noise in Superconducting Devices

NASA Astrophysics Data System (ADS)

Kumar, P.; Sendelbach, S.; Beck, M. A.; Freeland, J. W.; Wang, Zhe; Wang, Hui; Yu, Clare C.; Wu, R. Q.; Pappas, D. P.; McDermott, R.

2016-10-01

Magnetic flux noise is a dominant source of dephasing and energy relaxation in superconducting qubits. The noise power spectral density varies with frequency as 1 /fα, with α ≲1 , and spans 13 orders of magnitude. Recent work indicates that the noise is from unpaired magnetic defects on the surfaces of the superconducting devices. Here, we demonstrate that adsorbed molecular O2 is the dominant contributor to magnetism in superconducting thin films. We show that this magnetism can be reduced by appropriate surface treatment or improvement in the sample vacuum environment. We observe a suppression of static spin susceptibility by more than an order of magnitude and a suppression of 1 /f magnetic flux noise power spectral density of up to a factor of 5. These advances open the door to the realization of superconducting qubits with improved quantum coherence.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kawase, Kazumasa, E-mail: Kawase.Kazumasa@ak.MitsubishiElectric.co.jp; Motoya, Tsukasa; Uehara, Yasushi

Silicon dioxide (SiO{sub 2}) films formed by chemical vapor deposition (CVD) have been treated with Ar plasma excited by microwave. The changes of the mass densities, carrier trap densities, and thicknesses of the CVD-SiO{sub 2} films with the Ar plasma treatments were investigated. The mass density depth profiles were estimated with X-Ray Reflectivity (XRR) analysis using synchrotron radiation. The densities of carrier trap centers due to defects of Si-O bond network were estimated with X-ray Photoelectron Spectroscopy (XPS) time-dependent measurement. The changes of the thicknesses due to the oxidation of Si substrates were estimated with the XRR and XPS. Themore » mass densities of the CVD-SiO{sub 2} films are increased by the Ar plasma treatments. The carrier trap densities of the films are decreased by the treatments. The thicknesses of the films are not changed by the treatments. It has been clarified that the mass densification and defect restoration in the CVD-SiO{sub 2} films are caused by the Ar plasma treatments without the oxidation of the Si substrates.« less

Strategy For Yield Control And Enhancement In VLSI Wafer Manufacturing

NASA Astrophysics Data System (ADS)

Neilson, B.; Rickey, D.; Bane, R. P.

1988-01-01

In most fully utilized integrated circuit (IC) production facilities, profit is very closely linked with yield. In even the most controlled manufacturing environments, defects due to foreign material are a still major contributor to yield loss. Ideally, an IC manufacturer will have ample engineering resources to address any problem that arises. In the real world, staffing limitations require that some tasks must be left undone and potential benefits left unrealized. Therefore, it is important to prioritize problems in a manner that will give the maximum benefit to the manufacturer. When offered a smorgasbord of problems to solve, most people (engineers included) will start with what is most interesting or the most comfortable to work on. By providing a system that accurately predicts the impact of a wide variety of defect types, a rational method of prioritizing engineering effort can be made. To that effect, a program was developed to determine and rank the major yield detractors in a mixed analog/digital FET manufacturing line. The two classical methods of determining yield detractors are chip failure analysis and defect monitoring on drop in test die. Both of these methods have short comings: 1) Chip failure analysis is painstaking and very time consuming. As a result, the sample size is very small. 2) Drop in test die are usually designed for device parametric analysis rather than defect analysis. To provide enough wafer real estate to do meaningful defect analysis would render the wafer worthless for production. To avoid these problems, a defect monitor was designed that provided enough area to detect defects at the same rate or better than the NMOS product die whose yield was to be optimized. The defect monitor was comprehensive and electrically testable using such equipment as the Prometrix LM25 and other digital testers. This enabled the quick accumulation of data which could be handled statistically and mapped individually. By scaling the defect densities found on the monitors to the known sensitivities of the product wafer, the defect types were ranked by defect limiting yield. (Limiting yield is the resultant product yield if there were no other failure mechanisms other than the type being considered.) These results were then compared to the product failure analysis results to verify that the monitor was finding the same types of defects in the same proportion which were troubling our product. Finally, the major defect types were isolated and reduced using the short loop capability of the monitor.

Electron transport in ethanol & methanol absorbed defected graphene

NASA Astrophysics Data System (ADS)

Dandeliya, Sushmita; Srivastava, Anurag

2018-05-01

In the present paper, the sensitivity of ethanol and methanol molecules on surface of single vacancy defected graphene has been investigated using density functional theory (DFT). The changes in structural and electronic properties before and after adsorption of ethanol and methanol were analyzed and the obtained results show high adsorption energy and charge transfer. High adsorption happens at the active site with monovacancy defect on graphene surface. Present work confirms that the defected graphene increases the surface reactivity towards ethanol and methanol molecules. The presence of molecules near the active site affects the electronic and transport properties of defected graphene which makes it a promising choice for designing methanol and ethanol sensor.

CoFFEE: Corrections For Formation Energy and Eigenvalues for charged defect simulations

NASA Astrophysics Data System (ADS)

Naik, Mit H.; Jain, Manish

2018-05-01

Charged point defects in materials are widely studied using Density Functional Theory (DFT) packages with periodic boundary conditions. The formation energy and defect level computed from these simulations need to be corrected to remove the contributions from the spurious long-range interaction between the defect and its periodic images. To this effect, the CoFFEE code implements the Freysoldt-Neugebauer-Van de Walle (FNV) correction scheme. The corrections can be applied to charged defects in a complete range of material shapes and size: bulk, slab (or two-dimensional), wires and nanoribbons. The code is written in Python and features MPI parallelization and optimizations using the Cython package for slow steps.