WorldWideScience

Sample records for vacancy defects probed

  1. Vacancy-type defects in bulk GaN grown by the Na-flux method probed using positron annihilation

    Science.gov (United States)

    Uedono, Akira; Imanishi, Masayuki; Imade, Mamoru; Yoshimura, Masashi; Ishibashi, Shoji; Sumiya, Masatomo; Mori, Yusuke

    2017-10-01

    Defects in bulk GaN grown by the Na-flux method have been studied using a positron annihilation technique. Pyramidal bulk samples showed striation and inhomogeneous color distributions. Measurements of the Doppler broadening spectra of the annihilation radiation and lifetime spectra of positrons revealed that the concentration of vacancy-type defects increased with decreasing transparency of the samples. The major defect species was identified as a Ga vacancy coupled with nitrogen vacancies. A correlation between the oxygen incorporation and the introduction of such vacancies was observed. For c-plane GaN grown by a coalescence growth method, the concentration of vacancy-type defects was close to or under the detection limit of positron annihilation technique (≤1015cm-3), suggesting that high-quality bulk GaN can be fabricated using this method.

  2. Annealing behaviors of vacancy-type defects near interfaces between metal contacts and GaN probed using a monoenergetic positron beam

    Energy Technology Data Exchange (ETDEWEB)

    Uedono, Akira, E-mail: uedono.akira.gb@u.tsukuba.ac.jp; Yoshihara, Nakaaki [Division of Applied Physics, Faculty of Pure and Applied Science, University of Tsukuba, Tsukuba, Ibaraki 305-8573 (Japan); Fujishima, Tatsuya; Piedra, Daniel; Palacios, Tomás [Microsystems Technology Laboratories, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139-4307 (United States); Ishibashi, Shoji [Nanosystem Research Institute “RICS,” National Institute of Advanced Industrial Science and Technology, Tsukuba, Ibaraki 305-8568 (Japan); Sumiya, Masatomo [Wide Bandgap Material Group, National Institute for Materials Science, Tsukuba 305-0044 (Japan); Laboutin, Oleg; Johnson, Wayne [IQE, 200 John Hancock Road, Taunton, Massachusetts 01581 (United States)

    2014-08-04

    Vacancy-type defects near interfaces between metal contacts and GaN grown on Si substrates by metal organic chemical vapor deposition have been studied using a monoenergetic positron beam. Measurements of Doppler broadening spectra of the annihilation radiation for Ti-deposited GaN showed that optically active vacancy-type defects were introduced below the Ti/GaN interface after annealing at 800 °C. Charge transition of those defects due to electron capture was observed and was found to correlate with a yellow band in the photoluminescence spectrum. The major defect species was identified as vacancy clusters such as three to five Ga-vacancies coupled with multiple nitrogen-vacancies. The annealing behaviors of vacancy-type defects in Ti-, Ni-, and Pt-deposited GaN were also examined.

  3. Vacancy-type defects in In{sub x}Ga{sub 1−x}N grown on GaN templates probed using monoenergetic positron beams

    Energy Technology Data Exchange (ETDEWEB)

    Uedono, Akira [Division of Applied Physics, Faculty of Pure and Applied Science, University of Tsukuba, Tsukuba, Ibaraki 305-8573 (Japan); Watanabe, Tomohito; Kimura, Shogo; Zhang, Yang; Lozac' h, Mickael [Graduate School of Pure and Applied Sciences, University of Tsukuba, Tsukuba, Ibaraki 305-8573 (Japan); Sang, Liwen; Sumiya, Masatomo [Wide Bandgap Material Group, National Institute for Materials Science, Tsukuba 305-0044 (Japan); Ishibashi, Shoji [Nanosystem Research Institute (NRI) “RICS,” National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba, Ibaraki 305-8568 (Japan); Oshima, Nagayasu; Suzuki, Ryoichi [Research Institute of Instrumentation Frontier, National Institute of Advanced Industrial Science and Technology, Tsukuba, Ibaraki 305-8568 (Japan)

    2013-11-14

    Native defects in In{sub x}Ga{sub 1−x}N layers grown by metalorganic chemical vapor deposition were studied using monoenergetic positron beams. Measurements of Doppler broadening spectra of the annihilation radiation and lifetime spectra of positrons for a 200-nm-thick In{sub 0.13}Ga{sub 0.87}N layer showed that vacancy-type defects were introduced by InN alloying, and the major species of such defects was identified as complexes between a cation vacancy and nitrogen vacancies. The presence of the defects correlated with lattice relaxation of the In{sub 0.13}Ga{sub 0.87}N layer and the increase in photon emissions from donor-acceptor-pair recombination. The species of native defects in In{sub 0.06}Ga{sub 0.94}N layers was the same but its concentration was decreased by decreasing the InN composition. With the layer thickness increased from 120 nm to 360 nm, a defect-rich region was introduced in the subsurface region (<160 nm), which can be associated with layer growth with the relaxation of compressive stress.

  4. On determining defects identity in carbon nanotubes using charge probes

    Energy Technology Data Exchange (ETDEWEB)

    Kostyrko, T. [Faculty of Physics, A. Mickiewicz University, ul. Umultowska 85, 61-614 Poznań (Poland); García-Suárez, V.M. [Departamento de Física, Universidad de Oviedo, 33007 Oviedo (Spain); Nanomaterials and Nanotechnology Research Center (CINN), Oviedo (Spain); Wawrzyniak-Adamczewska, M., E-mail: mwaw@amu.edu.pl [Faculty of Physics, A. Mickiewicz University, ul. Umultowska 85, 61-614 Poznań (Poland); Ferrer, J. [Departamento de Física, Universidad de Oviedo, 33007 Oviedo (Spain); Nanomaterials and Nanotechnology Research Center (CINN), Oviedo (Spain)

    2016-06-15

    Highlights: • Conductance maps in defected carbon nanotube were computed using an ab initio method. • H-passivation can transform a vacancy from a donor type to an acceptor type defect. • Means to use a point charge probe to identify defect types in carbon nanotubes were shown. • Carbon nanotubes with defects can be applied as static charge detectors in nanoscale. - Abstract: A metallic carbon nanotube with point-like defects under influence of a local potential due to a point charge probe is theoretically studied. A combination of density functional theory and the Landauer–Büttiker formalism is used to compute the electronic conductance in the zero-voltage limit. From a collection of the results obtained by varying the probe position around different defects the conductance maps are created. The analysis of the conductance maps allows us to formulate conditions under which several point-like defects (the Stone–Wales defect, a simple carbon vacancy, hydrogen-passivated vacancies) can be distinguished and identified in experiments with the help of scanning probe microscopy.

  5. Influences of vacancy defects on tensile failure of open-tip carbon nanocones

    OpenAIRE

    Ming-Liang Liao

    2017-01-01

    This paper studied influences of vacancy defects on tensile failure of open-tip carbon nanocones (CNCs) by molecular dynamics simulations. Carbon nanocones, perfect and containing mono-vacancy defects (including CNCs with the upper-vacancy, the middle-vacancy, and the lower-vacancy), were simulated in order to understand the influence of the presence and location of the vacancy defects on the CNCs tensile behavior. Some findings were obtained. It was found that the upper-vacancy CNC has the g...

  6. Fast-switching electrochromic properties of mesoporous WO3 films with oxygen vacancy defects.

    Science.gov (United States)

    Koo, Bon-Ryul; Ahn, Hyo-Jin

    2017-11-08

    In this study, mesoporous WO3 films with oxygen vacancy defects have been fabricated using the camphene-assisted sol-gel method. By controlling the optimized weight ratio of camphene on the WO3 films, we developed a unique film structure of the WO3 phase with both mesoporous morphology and oxygen vacancy defects due to the distinctive effect of camphene. The mesoporous WO3 films with oxygen vacancy defects fabricated using 10 wt% camphene showed superb multifunctional electrochromic (EC) properties with both fast switching speeds (5.8 s for coloration speed and 1.0 s for bleaching speed) and high coloration efficiency (CE, 51.4 cm(2) C(-1)), which include the most prominent properties, particularly for switching speeds among WO3-based films reported so far. The attractive EC properties are due to the synergistic effects of the mesoporous morphology and oxygen vacancy defects on the WO3. The fast switching speeds are mainly caused by the reduced Li(+) diffusion pathway due to the mesoporous morphology and increased electrical conductivity due to the oxygen vacancy defects. In addition, the increased CE value is due to the large transmittance modulation as a result of a more effective electrostatic contact of the mesoporous morphology and an increased optical bandgap of the oxygen vacancy defects on the WO3. Therefore, this unique film structure of the mesoporous WO3 films with oxygen vacancy defects can be potentially regarded as a novel EC material for high-performance EC devices.

  7. Dissociation and diffusion of hydrogen on defect-free and vacancy defective Mg (0001) surfaces: A density functional theory study

    Energy Technology Data Exchange (ETDEWEB)

    Han, Zongying [College of Chemical and Environmental Engineering, Shandong University of Science and Technology, Qingdao 266590 (China); Union Research Center of Fuel Cell, School of Chemical and Environmental Engineering, China University of Mining and Technology, Beijing 100083 (China); Chen, Haipeng [College of Chemical and Environmental Engineering, Shandong University of Science and Technology, Qingdao 266590 (China); College of Mechanical and Electronic Engineering, Shandong University of Science and Technology, Qingdao 266590 (China); Zhou, Shixue, E-mail: zhoushixue66@163.com [College of Chemical and Environmental Engineering, Shandong University of Science and Technology, Qingdao 266590 (China); College of Mechanical and Electronic Engineering, Shandong University of Science and Technology, Qingdao 266590 (China)

    2017-02-01

    Highlights: • Clarify the effect of vacancy defect on H{sub 2} dissociation on Mg (0001) surface. • Demonstrate the effects of vacancy defect on H atom diffusion. • Reveal the minimum energy diffusion path of H atom from magnesium surface into bulk. - Abstract: First-principles calculations with the density functional theory (DFT) have been carried out to study dissociation and diffusion of hydrogen on defect-free and vacancy defective Mg (0001) surfaces. Results show that energy barriers of 1.42 eV and 1.28 eV require to be overcome for H{sub 2} dissociation on defect-free and vacancy defective Mg (0001) surfaces respectively, indicating that reactivity of Mg (0001) surface is moderately increased due to vacancy defect. Besides, the existence of vacancy defect changes the preferential H atom diffusion entrance to the subsurface and reduces the diffusion energy barrier. An interesting remark is that the minimum energy diffusion path of H atom from magnesium surface into bulk is a spiral channel formed by staggered octahedral and tetrahedral interstitials. The diffusion barriers computed for H atom penetration from the surface into inner-layers are all less than 0.70 eV, which is much smaller than the activation energy for H{sub 2} dissociation on the Mg (0001) surface. This suggests that H{sub 2} dissociation is more likely than H diffusion to be rate-limiting step for magnesium hydrogenation.

  8. Suppression of vacancy defects in epitaxial La-doped SrTiO{sub 3} films

    Energy Technology Data Exchange (ETDEWEB)

    Keeble, D. J.; Kanda, G. [Carnegie Laboratory of Physics, SUPA, School of Engineering, Physics, and Mathematics, University of Dundee, Dundee DD1 4HN (United Kingdom); Jalan, B.; Stemmer, S. [Materials Department, University of California, Santa Barbara, California 93106-5050 (United States); Ravelli, L.; Egger, W. [Universitaet Bundeswehr Muenchen, D-85577 Neubiberg (Germany)

    2011-12-05

    Variable energy positron annihilation lifetime spectroscopy of high-mobility La-doped SrTiO{sub 3} grown by molecular beam epitaxy found that the films contained sufficiently low concentrations of Sr vacancies and vacancy cluster defects to allow the observation of positron annihilation events from the perfect lattice. This enabled the concentrations of charged cation vacancies to be estimated, and these were found to be at least an order of magnitude below the La-dopant concentrations.

  9. Structural Engineering of Vacancy Defected Bismuth Tellurides for Thermo-electric Applications

    Directory of Open Access Journals (Sweden)

    Chumakov Y.

    2012-10-01

    Full Text Available Molecular Dynamics and ab-initio simulations are used to find the most stable stoichiometries of Bismuth Tellurides with vacancy defects. The interest is to decrease the thermal conductivity of these compounds a key point to achieve high figure of merits. A reduction of 70% of the thermal conductivity is observed with Te vacancies of only 5%.

  10. Positron annihilation lifetime in float-zone n-type silicon irradiated by fast electrons: a thermally stable vacancy defect

    Energy Technology Data Exchange (ETDEWEB)

    Arutyunov, Nikolay [Martin Luther University Halle, Department of Physics, von-Danckelmann-Platz 3, 06120 Halle (Germany); Ioffe Physico-Technical Institute, 194021 St. Petersburg (Russian Federation); Institute of Ion-Plasma and Laser Technologies (Institute of Electronics), 700170 Tashkent (Uzbekistan); Emtsev, Vadim; Oganesyan, Gagik [Ioffe Physico-Technical Institute, 194021 St. Petersburg (Russian Federation); Krause-Rehberg, Reinhard [Martin Luther University Halle, Department of Physics, von-Danckelmann-Platz 3, 06120 Halle (Germany); Elsayed, Mohamed [Martin Luther University Halle, Department of Physics, von-Danckelmann-Platz 3, 06120 Halle (Germany); Minia University, Faculty of Science, Physics Department, 61519 Minia (Egypt); Kozlovskii, Vitalii [St. Petersburg State Polytechnical University, 195251 St. Petersburg (Russian Federation)

    2016-12-15

    Temperature dependency of the average positron lifetime has been investigated for n-type float-zone silicon, n-FZ-Si(P), subjected to irradiation with 0.9 MeV electrons at RT. In the course of the isochronal annealing a new defect-related temperature-dependent pattern of the positron lifetime spectra has been revealed. Beyond the well known intervals of isochronal annealing of acceptor-like defects such as E-centers, divacancies and A-centers, the positron annihilation at the vacancy defects has been observed in the course of the isochronal annealing from ∝ 320 C up to the limit of reliable detecting of the defect-related positron annihilation lifetime at ≥ 500 C. These data correlate with the ones of recovery of the concentration of the charge carriers and their mobility which is found to continue in the course of annealing to ∝ 570 C; the annealing is accomplished at ∝650 C. A thermally stable complex consisting of the open vacancy volume and the phosphorus impurity atom, V{sub op}-P, is suggested as a possible candidate for interpreting the data obtained by the positron annihilation lifetime spectroscopy. An extended couple of semi-vacancies, 2V{sub s-ext}, as well as a relaxed inwards a couple of vacancies, 2V{sub inw}, are suggested as the open vacancy volume V{sub op} to be probed with the positron. It is argued that a high thermal stability of the V{sub s-ext} PV{sub s-ext} (or V{sub inw}PV{sub inw.}) configuration is contributed by the efficiency of PSi{sub 5} bonding. (copyright 2016 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  11. Size and edge roughness dependence of thermal conductivity for vacancy-defective graphene ribbons.

    Science.gov (United States)

    Xie, Guofeng; Shen, Yulu

    2015-04-14

    By incorporating the phonon-phonon scattering, phonon-boundary scattering and phonon-vacancy scattering into the linearized Boltzmann transport equation, we theoretically investigate the effects of size and edge roughness on thermal conductivity of single vacancy-defective graphene ribbons. Due to the severe suppression of high-frequency phonons by phonon-vacancy scattering which includes the impacts of missing mass and linkages, as well as the variation of the force constant of bonds associated with vacancies, the low-frequency ballistic phonons have a higher contribution to the thermal conductivity, which results in the stronger length, weaker width and weaker edge roughness dependence on thermal conductivity of vacancy-defective graphene ribbons than that of pristine ones. Our findings are helpful to understand and manipulate thermal conductivity of graphene by phononic engineering.

  12. Phase stability and the arsenic vacancy defect in InxGa1−xAs

    KAUST Repository

    Murphy, S. T.

    2011-11-18

    The introduction of defects, such as vacancies, into InxGa1−xAs can have a dramatic impact on the physical and electronic properties of the material. Here we employ ab initio simulations of quasirandom supercells to investigate the structure of InxGa1−xAs and then examine the energy and volume changes associated with the introduction of an arsenic vacancy defect. We predict that both defect energies and volumes for intermediate compositions of InxGa1−xAs differ significantly from what would be expected by assuming a simple linear interpolation of the end member defect energies/volumes.

  13. Influence of surface vacancy defects on the carburisation of Fe 110 surface by carbon monoxide.

    Science.gov (United States)

    Chakrabarty, Aurab; Bouhali, Othmane; Mousseau, Normand; Becquart, Charlotte S; El-Mellouhi, Fedwa

    2016-07-28

    Adsorption and dissociation of gaseous carbon monoxide (CO) on metal surfaces is one of the most frequently occurring processes of carburisation, known as primary initiator of metal dusting corrosion. Among the various factors that can significantly influence the carburisation process are the intrinsic surface defects such as single surface vacancies occurring at high concentrations due to their low formation energy. Intuitively, adsorption and dissociation barriers of CO are expected to be lowered in the vicinity of a surface vacancy, due to the strong attractive interaction between the vacancy and the C atom. Here the adsorption energies and dissociation pathways of CO on clean and defective Fe 110 surface are explored by means of density functional theory. Interestingly, we find that the O adatom, resulting from the CO dissociation, is unstable in the electron-deficit neighbourhood of the vacancy due to its large electron affinity, and raises the barrier of the carburisation pathway. Still, a full comparative study between the clean surface and the vacancy-defected surface reveals that the complete process of carburisation, starting from adsorption to subsurface diffusion of C, is more favourable in the vicinity of a vacancy defect.

  14. Vacancies and defect levels in III–V semiconductors

    KAUST Repository

    Tahini, H. A.

    2013-08-13

    Using electronic structure calculations, we systematically investigate the formation of vacancies in III-V semiconductors (III = Al, Ga, and In and V = P, As, and Sb), for a range of charges ( −3≤q≤3 ) as a function of the Fermi level and under different growth conditions. The formation energies were corrected using the scheme due to Freysoldt et al. [Phys. Rev. Lett. 102, 016402 (2009)] to account for finite size effects. Vacancy formation energies were found to decrease as the size of the group V atom increased. This trend was maintained for Al-V, Ga-V, and In-V compounds. The negative-U effect was only observed for the arsenic vacancy in GaAs, which makes a charge state transition from +1 to –1. It is also found that even under group III rich conditions, group III vacancies dominate in AlSb and GaSb. For InSb, group V vacancies are favoured even under group V rich conditions.

  15. Impurity gettering by vacancy-type defects in high-energy ion-implanted silicon at Rp /2

    Science.gov (United States)

    Krause-Rehberg, R.; Börner, F.; Redmann, F.

    2000-12-01

    Vacancy-type defects were studied after high-energy self-implantation of Si and subsequent rapid thermal annealing by means of a depth-resolution enhanced positron beam technique. Two different types of open-volume defects were found at a depth of Rp/2 and Rp, respectively. The defect type at Rp/2 is an agglomeration of point defects containing vacancies. This defect getters diffusing copper atoms. The vacancy-type defect observed in a depth of Rp could be connected to the interstitial loops formed there. The positron annihilation parameters suggest that this detected defect is not decorated by diffusing copper atoms.

  16. Phonons in quantum solids with defects. [lattice vacancies and interstitials in solid helium and metallic hydrogen

    Science.gov (United States)

    Jacobi, N.; Zmuidzinas, J. S.

    1974-01-01

    A formalism was developed for temperature-dependent, self-consistent phonons in quantum solids with defects. Lattice vacancies and interstitials in solid helium and metallic hydrogen, as well as electronic excitations in solid helium, were treated as defects that modify properties of these systems. The information to be gained from the modified phonon spectrum is discussed.

  17. Dissociation and diffusion of hydrogen on defect-free and vacancy defective Mg (0001) surfaces: A density functional theory study

    Science.gov (United States)

    Han, Zongying; Chen, Haipeng; Zhou, Shixue

    2017-02-01

    First-principles calculations with the density functional theory (DFT) have been carried out to study dissociation and diffusion of hydrogen on defect-free and vacancy defective Mg (0001) surfaces. Results show that energy barriers of 1.42 eV and 1.28 eV require to be overcome for H2 dissociation on defect-free and vacancy defective Mg (0001) surfaces respectively, indicating that reactivity of Mg (0001) surface is moderately increased due to vacancy defect. Besides, the existence of vacancy defect changes the preferential H atom diffusion entrance to the subsurface and reduces the diffusion energy barrier. An interesting remark is that the minimum energy diffusion path of H atom from magnesium surface into bulk is a spiral channel formed by staggered octahedral and tetrahedral interstitials. The diffusion barriers computed for H atom penetration from the surface into inner-layers are all less than 0.70 eV, which is much smaller than the activation energy for H2 dissociation on the Mg (0001) surface. This suggests that H2 dissociation is more likely than H diffusion to be rate-limiting step for magnesium hydrogenation.

  18. Probing superheavy quasimolecular collisions with incoming inner shell vacancies

    Energy Technology Data Exchange (ETDEWEB)

    Verma, P. [Atomphysik, GSI, Planckstrasse 1, D-64291 Darmstadt (Germany) and JMI University, New Delhi (India) and Vaish College, Rohtak (India)]. E-mail: P.Verma@gsi.de; Mokler, P.H. [Atomphysik, GSI, Planckstrasse 1, D-64291 Darmstadt (Germany); J. Liebig University, Giessen (Germany); Braeuning-Demian, A. [Atomphysik, GSI, Planckstrasse 1, D-64291 Darmstadt (Germany); Braeuning, H. [J. Liebig University, Giessen (Germany); Kozhuharov, C. [Atomphysik, GSI, Planckstrasse 1, D-64291 Darmstadt (Germany); Bosch, F. [Atomphysik, GSI, Planckstrasse 1, D-64291 Darmstadt (Germany); Liesen, D. [Atomphysik, GSI, Planckstrasse 1, D-64291 Darmstadt (Germany); Hagmann, S. [Atomphysik, GSI, Planckstrasse 1, D-64291 Darmstadt (Germany); J.W. Goethe University, Frankfurt (Germany); Stoehlker, Th. [Atomphysik, GSI, Planckstrasse 1, D-64291 Darmstadt (Germany); Stachura, Z. [Institute for Nuclear Physics, Cracow (Poland); Banas, D. [Atomphysik, GSI, Planckstrasse 1, D-64291 Darmstadt (Germany); Swietokrzyska Academy, Kielce (Poland); Orsic-Muthig, A. [Atomphysik, GSI, Planckstrasse 1, D-64291 Darmstadt (Germany); Schoeffler, M. [J.W. Goethe University, Frankfurt (Germany); Sierpowski, D. [Jagellonian University, Cracow (Poland); Spillmann, U. [Atomphysik, GSI, Planckstrasse 1, D-64291 Darmstadt (Germany); Tashenov, S. [Atomphysik, GSI, Planckstrasse 1, D-64291 Darmstadt (Germany); Toleikis, S. [Atomphysik, GSI, Planckstrasse 1, D-64291 Darmstadt (Germany); Wahab, M.A. [JMI University, New Delhi (India)

    2006-04-15

    With the advanced accelerator technologies used at the SIS/ESR heavy ion facility at GSI, the highest charge states (bare, H-like, etc.) even for the heaviest ions can be provided for experiments at moderate collision velocities (v {sub ion} < v {sub K}). Hence, inner shell vacancies can be provided prior to collisions for the innermost shells of transiently formed superheavy quasimolecules. However, projectile K-vacancies may be destroyed while penetrating solids. The goal of the present investigation is to establish how far at relatively low collision velocities, high incoming ionic charge states do survive in thin solid targets and hence, how far thin solid targets can be utilized for studying superheavy quasimolecules with well-defined, open, incoming, inner shell vacancy channels. The dependence of quasimolecular collisions on projectile charge state (q) and target thickness (t) is studied in very thin Au solid targets for 69 MeV/u U {sup q+} ions (73 {<=} q {<=} 91)

  19. Single vacancy defect spectroscopy on HfO2 using random telegraph noise signals from scanning tunneling microscopy

    Science.gov (United States)

    Thamankar, R.; Raghavan, N.; Molina, J.; Puglisi, F. M.; O'Shea, S. J.; Shubhakar, K.; Larcher, L.; Pavan, P.; Padovani, A.; Pey, K. L.

    2016-02-01

    Random telegraph noise (RTN) measurements are typically carried out at the device level using standard probe station based electrical characterization setup, where the measured current represents a cumulative effect of the simultaneous response of electron capture/emission events at multiple oxygen vacancy defect (trap) sites. To better characterize the individual defects in the high-κ dielectric thin film, we propose and demonstrate here the measurement and analysis of RTN at the nanoscale using a room temperature scanning tunneling microscope setup, with an effective area of interaction of the probe tip that is as small as 10 nm in diameter. Two-level and multi-level RTN signals due to single and multiple defect locations (possibly dispersed in space and energy) are observed on 4 nm HfO2 thin films deposited on n-Si (100) substrate. The RTN signals are statistically analyzed using the Factorial Hidden Markov Model technique to decode the noise contribution of more than one defect (if any) and estimate the statistical parameters of each RTN signal (i.e., amplitude of fluctuation, capture and emission time constants). Observation of RTN at the nanoscale presents a new opportunity for studies on defect chemistry, single-defect kinetics and their stochastics in thin film dielectric materials. This method allows us to characterize the fast traps with time constants ranging in the millisecond to tens of seconds range.

  20. Nitrogen-vacancy defects near the C(100)-(2 × 1) diamond surface

    Science.gov (United States)

    Ponomarev, O. V.; Ryazanova, A. I.; Lvova, N. A.

    2018-01-01

    Our study provides the results of quantum-chemical calculations of nitrogen-vacancy complexes on the clean and hydrogenated C(100)-(2 × 1) diamond surface with varying positions of the complexes in six near-surface layers. It was found that the most stable negatively charged NV center is a complex consisting of an impurity defect in the fourth layer and a vacancy in the third layer under the dimer row. It is shown that the spin density distribution for such a defect is similar to the distribution for a NV complex in the bulk of diamond.

  1. Positron probing of open vacancy volume of phosphorus-vacancy complexes in float-zone n-type silicon irradiated by 0.9-MeV electrons and by 15-MeV protons

    Energy Technology Data Exchange (ETDEWEB)

    Arutyunov, Nikolay [Department of Physics, Martin Luther University Halle (Germany); Ioffe Physico-Technical Institute, St. Petersburg (Russian Federation); Institute of Ion-Plasma and Laser Technologies (Institute of Electronics), Tashkent (Uzbekistan); Emtsev, Vadim; Oganesyan, Gagik [Ioffe Physico-Technical Institute, St. Petersburg (Russian Federation); Elsayed, Mohamed [Department of Physics, Martin Luther University Halle (Germany); Faculty of Science, Department of Physics, Minia University (Egypt); Krause-Rehberg, Reinhard [Department of Physics, Martin Luther University Halle (Germany); Abrosimov, Nikolay [Leibniz Institute for Crystal Growth, Berlin (Germany); Kozlovski, Vitalii [St. Petersburg State Polytechnical University (Russian Federation)

    2017-07-15

    For the first time the samples, cut from the same wafer of crystals of float-zone silicon, n-FZ-Si(P) and n-FZ-Si(Bi), were subjected to irradiation with 0.9-MeV electrons and 15-MeV protons at RT for studying them by low-temperature positron annihilation lifetime spectroscopy. Measurements of Hall effect have been used for the materials characterization. The discussion is focused on the open vacancy volume (V{sub op}) of the thermally stable group-V-impurity-vacancy complexes comprising the phosphorus atoms; the bismuth-related vacancy complexes are briefly considered. The data of positron probing of PV pairs (E-centers), divacancies, and the thermally stable defects in the irradiated n-FZ-Si(P) materials are compared. Beyond a reliable detecting of the defect-related positron annihilation lifetime in the course of isochronal annealing at ∝ 500 C, the recovery of concentration of phosphorus-related shallow donor states continues up to ∝650-700 C. The open vacancy volumes V{sub op} to be characterized by long positron lifetimes Δτ{sub 2} ∝271-289 ps in (gr.-V-atom)-V{sub op} complexes are compared with theoretical data available for the vacancies, τ(V{sub 1}), and divacancies, τ(V{sub 2}). The extended semi-vacancies, 2V{sub s-ext}, and relaxed vacancies, 2V{sub inw}, are proposed as the open volume V{sub op} in (gr.-V-atom)-V{sub op} complexes. It is argued that at high annealing temperature the defect P{sub s}-V{sub op}-P{sub s} is decomposed. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  2. Influence of doped nitrogen and vacancy defects on the thermal conductivity of graphene nanoribbons.

    Science.gov (United States)

    Yang, Haiying; Tang, Yunqing; Gong, Jie; Liu, Yu; Wang, Xiaoliang; Zhao, Yanfang; Yang, Ping; Wang, Shuting

    2013-11-01

    A systematic investigation of the thermal conductivity of zigzag graphene nanoribbons (ZGNRs) doped with nitrogen and containing a vacancy defect was performed using reverse nonequilibrium molecular dynamics (RNEMD). The investigation showed that the thermal conductivity of the ZGNRs was significantly reduced by nitrogen doping. The thermal conductivity dropped rapidly when the nitrogen doping concentration was low. Also, the presence of a vacancy defect was found to significantly decrease the thermal conductivity. Initially, as the vacancy moved from the heat sink to the heat source, the phonon frequency and the phonon energy increased, and the thermal conductivity decreased. When the distance between the vacancy in the ZGNR and the edge of the heat sink reached 2.214 nm, tunneling began to occur, allowing high-frequency phonons to pass through the vacancies and transfer some energy. The curve of the thermal conductivity of the ZGNRs versus the vacancy position was found to be pan-shaped, with the thermal conductivity of the ZGNRs controlled by the phonon. These findings could be useful when attempting to control heat transfer on the nanoscale using GNR-based thermal devices.

  3. Interlayer vacancy defects in AA-stacked bilayer graphene: density functional theory predictions.

    Science.gov (United States)

    Vuong, A; Trevethan, T; Latham, C D; Ewels, C P; Erbahar, D; Briddon, P R; Rayson, M J; Heggie, M I

    2017-04-20

    AA-stacked graphite and closely related structures, where carbon atoms are located in registry in adjacent graphene layers, are a feature of graphitic systems including twisted and folded bilayer graphene, and turbostratic graphite. We present the results of ab initio density functional theory calculations performed to investigate the complexes that are formed from the binding of vacancy defects across neighbouring layers in AA-stacked bilayers. As with AB stacking, the carbon atoms surrounding lattice vacancies can form interlayer structures with sp 2 bonding that are lower in energy than in-plane reconstructions. The sp 2 interlayer bonding of adjacent multivacancy defects in registry creates a type of stable sp 2 bonded 'wormhole' or tunnel defect between the layers. We also identify a new class of 'mezzanine' structure characterised by sp 3 interlayer bonding, resembling a prismatic vacancy loop. The V 6 hexavacancy variant, where six sp 3 carbon atoms sit midway between two carbon layers and bond to both, is substantially more stable than any other vacancy aggregate in AA-stacked layers. Our focus is on vacancy generation and aggregation in the absence of extreme temperatures or intense beams.

  4. Investigation of hydrogen-defect interaction in tungsten by the probe fluence method

    Energy Technology Data Exchange (ETDEWEB)

    Rusinov, A., E-mail: rusinov.aleksandr@gmail.com [National Research Nuclear University ' MEPHI' , Kashirskoe sh. 31, Moscow 115409 (Russian Federation); Interdisciplinary Graduate School of Engineering Sciences, Kyushu University, Kasuga 816-8580 (Japan); Gasparyan, Yu.; Trifonov, N.; Pisarev, A. [National Research Nuclear University ' MEPHI' , Kashirskoe sh. 31, Moscow 115409 (Russian Federation); Lindig, S. [Max-Planck-Institut fuer Plasmaphysik, EURATOM Association, Boltzmanstr. 2, D-85748 Garching (Germany); Sakamoto, M. [Advanced Fusion Research Institute for Applied Mechanics, Kyushu University, Kasuga, Fukuoka 816-8580 (Japan)

    2011-08-01

    Deuterium trapping by defects in W polycrystalline foils during ion bombardment was investigated by thermal desorption spectroscopy using the low fluence probe method. Probe TDS spectra showed, that there are at least six peaks in the region 350-900 K: at 370 K, 450 K, 530 K, 580 K, 630 K, 750 K. Experiments with as received samples showed that D is trapped mainly in low energy traps in the region 390-650 K. These defects are attributed to technological defects such as dislocations and vacancies. The peak at 750 K easily disappears when annealing the sample at about 1300 K and can be attributed to vacancy clusters. The peak at 630 K irreversibly increases at high fluence, it also appears when annealing the sample above 1300 K. This peak can be attributed to voids. Voids of about 20 nm in diameter in the near surface region were observed by FIB/SEM in cases when 630 K peak was observed.

  5. Electronic properties of graphene with single vacancy and Stone-Wales defects

    Energy Technology Data Exchange (ETDEWEB)

    Zaminpayma, Esmaeil [Physics Group, Qazvin Branch, Islamic Azad University, Qazvin (Iran, Islamic Republic of); Razavi, Mohsen Emami, E-mail: razavi246@gmail.com [Plasma Physics Research Center, Science and Research Branch, Islamic Azad University, P.O. Box 14665-678, Tehran (Iran, Islamic Republic of); Nayebi, Payman [Department of Physics, College of Technical and Engineering, Saveh Branch, Islamic Azad University, Saveh (Iran, Islamic Republic of)

    2017-08-31

    Highlights: • The electronic properties of graphene device with single vacancy (SV) and Stone-Wales (SW) defect have been studied. • The first principles calculations have been performed based on self-consistent charge density functional tight-binding. • The density of state, current voltage curves of pure graphene and graphene with SV and SW defects have been investigated. • Transmission spectrum of pristine graphene device and graphene with SV and SW defects has been examined. - Abstract: The first principles calculations have been performed based on self-consistent charge density functional tight-binding in order to examine the electronic properties of graphene with single vacancy (SV) and Stone-Wales (SW) defects. We have optimized structures of pristine graphene and graphene with SV and SW defects. The bond lengths, current-voltage curve and transmission probability have been calculated. We found that the bond length for relaxed graphene is 1.43 Å while for graphene with SV and SW defects the bond lengths are 1.41 Å and 1.33 Å, respectively. For the SV defect, the arrangement of atoms with three nearest neighbors indicates sp{sub 2} bonding. While for SW defect, the arrangement of atoms suggests nearly sp bonding. From the current-voltage curve for graphene with defects we have determined that the behavior of the I–V curves is nonlinear. It is also found that the SV and SW defects cause to decrease the current compared to the pristine graphene case. Furthermore, the single vacancy defect reduces the current more than the Stone-Wales defect. Moreover, we observed that by increasing the voltage from zero to 1 V new peaks near Fermi level in the transmission probability curves have been created.

  6. Electronic properties of graphene with single vacancy and Stone-Wales defects

    Science.gov (United States)

    Zaminpayma, Esmaeil; Razavi, Mohsen Emami; Nayebi, Payman

    2017-08-01

    The first principles calculations have been performed based on self-consistent charge density functional tight-binding in order to examine the electronic properties of graphene with single vacancy (SV) and Stone-Wales (SW) defects. We have optimized structures of pristine graphene and graphene with SV and SW defects. The bond lengths, current-voltage curve and transmission probability have been calculated. We found that the bond length for relaxed graphene is 1.43 Å while for graphene with SV and SW defects the bond lengths are 1.41 Å and 1.33 Å, respectively. For the SV defect, the arrangement of atoms with three nearest neighbors indicates sp2 bonding. While for SW defect, the arrangement of atoms suggests nearly sp bonding. From the current-voltage curve for graphene with defects we have determined that the behavior of the I-V curves is nonlinear. It is also found that the SV and SW defects cause to decrease the current compared to the pristine graphene case. Furthermore, the single vacancy defect reduces the current more than the Stone-Wales defect. Moreover, we observed that by increasing the voltage from zero to 1 V new peaks near Fermi level in the transmission probability curves have been created.

  7. Electronic and optical properties of vacancy defects in single-layer transition metal dichalcogenides

    Science.gov (United States)

    Khan, M. A.; Erementchouk, Mikhail; Hendrickson, Joshua; Leuenberger, Michael N.

    2017-06-01

    A detailed first-principles study has been performed to evaluate the electronic and optical properties of single-layer (SL) transition metal dichalcogenides (TMDCs) (M X 2 ; M = transition metal such as Mo, W, and X = S, Se, Te), in the presence of vacancy defects (VDs). Defects usually play an important role in tailoring electronic, optical, and magnetic properties of semiconductors. We consider three types of VDs in SL TMDCs: (i) X vacancy, (ii) X2 vacancy, and (iii) M vacancy. We show that VDs lead to localized defect states (LDS) in the band structure, which in turn gives rise to sharp transitions in in-plane and out-of-plane optical susceptibilities, χ∥ and χ⊥. The effects of spin-orbit coupling (SOC) are also considered. We find that SOC splitting in LDS is directly related to the atomic number of the transition metal atoms. Apart from electronic and optical properties we also find magnetic signatures (local magnetic moment of ˜μB ) in MoSe2 in the presence of the Mo vacancy, which breaks the time-reversal symmetry and therefore lifts the Kramers degeneracy. We show that a simple qualitative tight-binding model (TBM), involving only the hopping between atoms surrounding the vacancy with an on-site SOC term, is sufficient to capture the essential features of LDS. In addition, the existence of the LDS can be understood from the solution of the two-dimensional Dirac Hamiltonian by employing infinite mass boundary conditions. In order to provide a clear description of the optical absorption spectra, we use group theory to derive the optical selection rules between LDS for both χ∥ and χ⊥.

  8. Tuning interfacial thermal conductance of graphene embedded in soft materials by vacancy defects.

    Science.gov (United States)

    Liu, Ying; Hu, Chongze; Huang, Jingsong; Sumpter, Bobby G; Qiao, Rui

    2015-06-28

    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 graphene simultaneously from both sides of its basal plane. We 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/m(2) K, while that in the "non-across" mode increases from 7.2 ± 0.1 to 17.8 ± 0.6 MW/m(2) K. The molecular mechanisms for these variations of thermal conductance are clarified using the phonon density of states and structural characteristics of defected graphene. 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.

  9. Defective ZnCo2O4 with Zn vacancies: Synthesis, property and electrochemical application

    DEFF Research Database (Denmark)

    Huang, Guoyong; Yang, Yue; Sun, Hongyu

    2017-01-01

    Through the liquid-phase co-precipitation and alkaline-tailored method, the defective ZnCo2O4 with Zn vacancies (Zn0.95Co2O4) has been synthesized, which is similar to the crystal phase, morphology, and particle size of the pure ZnCo2O4 before etched, except the enlarged BET specific surface....... For the first time, the Zn0.95Co2O4 has been evaluated as an anode material for lithium-ion batteries. The Zn vacancies in defective ZnCo2O4 may decrease the probability of the reversible by-reaction between Zn and Li-Zn alloy by the cyclic voltammogram measurement. Compared to the traditional ZnCo2O4, the Zn...... vacancies in defective ZnCo2O4 can provide larger interface, activate more reaction sites and expand faster transport paths for both of Li-ions and electronics insertion/extraction, so the electrochemical performance of defective ZnCo2O4 has been enhanced highly. The discharge capacity retains at 652.2 m...

  10. Charge state of vacancy defects in Eu-doped GaN

    Science.gov (United States)

    Mitchell, B.; Hernandez, N.; Lee, D.; Koizumi, A.; Fujiwara, Y.; Dierolf, V.

    2017-08-01

    Eu ions have been doped into GaN in order to achieve red luminescence under current injection, where coupling between the Eu ions and intrinsic defects such as vacancies are known to play an important role. However, the charge state of the vacancies and the impact it would have on the optical and magnetic properties of the Eu ions have not been explored. Through a combination of first-principle calculations and experimental results, the influence of the charge state of the defect environment surrounding the Eu ions has been investigated. We have identified two Eu centers that are related through the charge state of a local vacancy defect. These two centers were found to exhibit a mutual metastability, such that each center can be excited in one configuration and emit as the other. This metastability was found to be dependent on temperature and the wavelength of the excitation laser. Furthermore, one of these centers was found to have an effective magnetic g factor that is substantially larger than what is expected for an isolated E u3 + ion and is explained by a change in the charge state of the defect environment around the Eu. This prediction could also offer a new explanation for the saturation magnetization previously observed in GaN : Eu and other GaN:RE systems.

  11. Zn-vacancy related defects in ZnO grown by pulsed laser deposition

    Science.gov (United States)

    Ling, F. C. C.; Luo, C. Q.; Wang, Z. L.; Anwand, W.; Wagner, A.

    2017-02-01

    Undoped and Ga-doped ZnO (002) films were grown c-sapphire using the pulsed laser deposition (PLD) method. Znvacancy related defects in the films were studied by different positron annihilation spectroscopy (PAS). These included Doppler broadening spectroscopy (DBS) employing a continuous monenergetic positron beam, and positron lifetime spectroscopy using a pulsed monoenergetic positron beam attached to an electron linear accelerator. Two kinds of Znvacancy related defects namely a monovacancy and a divacancy were identified in the films. In as-grown undoped samples grown with relatively low oxygen pressure P(O2)≤1.3 Pa, monovacancy is the dominant Zn-vacancy related defect. Annealing these samples at 900 oC induced Zn out-diffusion into the substrate and converted the monovacancy to divacancy. For the undoped samples grown with high P(O2)=5 Pa irrespective of the annealing temperature and the as-grown degenerate Ga-doped sample (n=1020 cm-3), divacancy is the dominant Zn-vacancy related defect. The clustering of vacancy will be discussed.

  12. Diffusion of a probe nanoparticle in a quantum crystal with narrow vacancy band

    CERN Document Server

    Levchenko, A A; Trusov, A B

    2003-01-01

    The vacancy-assisted diffusion of a probe nanoparticle with a diameter d sub p of a few nm drifting through a quantum crystal with a narrow vacancy band Q sub v Tmelt is considered qualitatively. Below the melting point Tmelt the temperature dependence of the diffusion coefficient of the nanoprobe, D sub p (T), changes significantly at temperatures near T sub t r (T sub m elt> d sub p , the diffusion coefficient D sub p falls almost near exponentially, proportionally with x sub v , if the cross-section of inelastic vacancion-probe particle scattering is weakly dependent on temperature. We believe that our model could be applied for the description of the diffusion of positive charges in hcp sup 4 He crystals grown at pressures higher than the minimal pressure of helium solidification and the diffusion of negative charges in hcp crystals grown from pure parahydrogen.

  13. Tunable Se vacancy defects and the unconventional charge density wave in 1 T -TiSe2 -δ

    Science.gov (United States)

    Huang, S. H.; Shu, G. J.; Pai, Woei Wu; Liu, H. L.; Chou, F. C.

    2017-01-01

    A systematic study of polycrystalline 1 T -TiSe2 -δ with controlled Se loss indicates that the unconventional charge density wave (CDW) phase is found to be most pronounced in samples with δ ˜0.12 , instead of being Se vacancy free. The level of Se vacancy defects and temperature determines whether 1 T -TiSe2 -δ should be categorized as a semiconductor, a semimetal, or an excitonic insulator. An interpretation using a general band picture of p -type doped narrow-band-gap semiconductor with an impurity band (IB) in proximity to the valence band (VB) is proposed to explain the evolution of electronic structures for 1 T -TiSe2 -δ , from the intermediate doping of δ ˜0.08 , to the critical doping of δ ˜0.12 showing an anomalous resistivity peak between ˜100 -200 K , and to the heavily doped of δ ˜0.17 as an n -type degenerate semiconductor. Integrated chemical analysis and physical property characterization, including electron probe microanalysis (EPMA), synchrotron x-ray diffraction, resistivity, and Seebeck coefficient measurement results are provided for the polycrystalline samples prepared via vacuum-sealed high temperature annealing route.

  14. Optically active vacancies in GaN grown on Si substrates probed using a monoenergetic positron beam

    Energy Technology Data Exchange (ETDEWEB)

    Uedono, Akira, E-mail: uedono.akira.gb@u.tsukuba.ac.jp; Zhang, Yang; Yoshihara, Nakaaki [Division of Applied Physics, Faculty of Pure and Applied Science, University of Tsukuba, Tsukuba, Ibaraki 305-8573 (Japan); Fujishima, Tatsuya; Palacios, Tomás [Microsystems Technology Laboratories, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139-4307 (United States); Cao, Yu; Laboutin, Oleg; Johnson, Wayne [IQE, 200 John Hancock Road, Taunton, Massachusetts 01581 (United States); Ishibashi, Shoji [Nanosystem Research Institute “RICS,” National Institute of Advanced Industrial Science and Technology, Tsukuba, Ibaraki 305-8568 (Japan); Sumiya, Masatomo [Wide Bandgap Material Group, National Institute for Materials Science, Tsukuba 305-0044 (Japan)

    2014-02-24

    Native defects in GaN layers grown on Si substrates by metal organic chemical vapor deposition have been studied using a monoenergetic positron beam. Measurements of Doppler broadening spectra of the annihilation radiation for GaN layers showed that optically active vacancy-type defects were formed in the layers. Charge transition of the defects due to electron capture was found to occur when the layers were irradiated by photons with energy above 2.71 eV. The concentration of such defects increased after 600–800 °C annealing, but the defects have not been annealed out even at 1000 °C. They were identified as Ga-vacancy-type defects, such as complexes between Ga vacancies and carbon impurities, and the relationship between their charge transition and optical properties were discussed.

  15. Role of vacancy defects in Al doped ZnO thin films for optoelectronic devices

    Science.gov (United States)

    Rotella, H.; Mazel, Y.; Brochen, S.; Valla, A.; Pautrat, A.; Licitra, C.; Rochat, N.; Sabbione, C.; Rodriguez, G.; Nolot, E.

    2017-12-01

    We report on the electrical, optical and photoluminescence properties of industry-ready Al doped ZnO thin films grown by physical vapor deposition, and their evolution after annealing under vacuum. Doping ZnO with Al atoms increases the carrier density but also favors the formation of Zn vacancies, thereby inducing a saturation of the conductivity mechanism at high aluminum content. The electrical and optical properties of these thin layered materials are both improved by annealing process which creates oxygen vacancies that releases charge carriers thus improving the conductivity. This study underlines the effect of the formation of extrinsic and intrinsic defects in Al doped ZnO compound during the fabrication process. The quality and the optoelectronic response of the produced films are increased (up to 1.52 mΩ \\cdotcm and 3.73 eV) and consistent with the industrial device requirements.

  16. Efficient 2D probe absorption spectrum in nanodiamond nitrogen vacancy centers

    Science.gov (United States)

    Raheli, Ali; Hamedi, H. R.; Sahrai, M.

    2015-09-01

    In this letter, we investigate the 2D probe absorption spectrum in nanodiamond nitrogen vacancy centers under optical excitation. Different cases of the standing waves-matter interaction are considered to study the spatial dependence of probe absorption. It is shown that due to the quantum interference between different quantum paths in this system, various structures of localization as lattice-like, cross-like, circular-like and ‘∞ ’-like patterns can be designed by adjusting the detuning intensities and Zeeman shift.

  17. The Electronic States of a Double Carbon Vacancy Defect in Pyrene: A Model Study for Graphene

    CERN Document Server

    Machado, Francisco B C; Lischka, Hans

    2016-01-01

    The electronic states occurring in a double vacancy defect for graphene nanoribbons have been calculated in detail based on a pyrene model. Extended ab initio calculations using the MR configuration interaction (MRCI) method have been performed to describe in a balanced way the manifold of electronic states derived from the dangling bonds created by initial removal of two neighboring carbon atoms from the graphene network. In total, this study took into account the characterization of 16 electronic states (eight singlets and eight triplets) considering unrelaxed and relaxed defect structures. The ground state was found to be of 1Ag character with around 50% closed shell character. The geometry optimization process leads to the formation of two five-membered rings in a pentagon octagon pentagon structure. The closed shell character increases thereby to ~70%, the analysis of unpaired density shows only small contributions confirming the chemical stability of that entity. For the unrelaxed structure the first fi...

  18. Comparing the effects of dispersed Stone-Thrower-Wales defects and double vacancies on the thermal conductivity of graphene nanoribbons.

    Science.gov (United States)

    Yeo, Jing Jie; Liu, Zishun; Ng, Teng Yong

    2012-09-28

    Classical molecular dynamics with the AIREBO potential is used to investigate and compare the thermal conductivity of both zigzag and armchair graphene nanoribbons possessing various densities of Stone-Thrower-Wales (STW) and double vacancy defects, within a temperature range of 100-600 K. Our results indicate that the presence of both kinds of defects can decrease the thermal conductivity by more than 80% as defect densities are increased to 10% coverage, with the decrease at high defect densities being significantly higher in zigzag compared with armchair nanoribbons. Variations of thermal conductivity in armchair nanoribbons were similar for both kinds of defects, whereas double vacancies in the zigzag nanoribbons led to more significant decreases in thermal conductivity than STW defects. The same trends are observed across the entire temperature range tested.

  19. Multiscale modeling of crowdion and vacancy defects in body-centered-cubic transition metals

    Science.gov (United States)

    Derlet, P. M.; Nguyen-Manh, D.; Dudarev, S. L.

    2007-08-01

    We investigate the structure and mobility of single self-interstitial atom and vacancy defects in body-centered-cubic transition metals forming groups 5B (vanadium, niobium, and tantalum) and 6B (chromium, molybdenum, and tungsten) of the Periodic Table. Density-functional calculations show that in all these metals the axially symmetric ⟨111⟩ self-interstitial atom configuration has the lowest formation energy. In chromium, the difference between the energies of the ⟨111⟩ and the ⟨110⟩ self-interstitial configurations is very small, making the two structures almost degenerate. Local densities of states for the atoms forming the core of crowdion configurations exhibit systematic widening of the “local” d band and an upward shift of the antibonding peak. Using the information provided by electronic structure calculations, we derive a family of Finnis-Sinclair-type interatomic potentials for vanadium, niobium, tantalum, molybdenum, and tungsten. Using these potentials, we investigate the thermally activated migration of self-interstitial atom defects in tungsten. We rationalize the results of simulations using analytical solutions of the multistring Frenkel-Kontorova model describing nonlinear elastic interactions between a defect and phonon excitations. We find that the discreteness of the crystal lattice plays a dominant part in the picture of mobility of defects. We are also able to explain the origin of the non-Arrhenius diffusion of crowdions and to show that at elevated temperatures the diffusion coefficient varies linearly as a function of absolute temperature.

  20. Impact of isovalent doping on the trapping of vacancy and interstitial related defects in Si

    Energy Technology Data Exchange (ETDEWEB)

    Sgourou, E. N.; Londos, C. A.; Aliprantis, D. [University of Athens, Solid State Physics Section, Panepistimiopolis Zografos, Athens 157 84 (Greece); Timerkaeva, D. [Laboratoire de Simulation Atomistique (L-Sim), SP2M, INAC, CEA-UJF, 38054 Grenoble Cedex 9 (France); Kazan Federal University, 18 Kremlevskaya St., Kazan, 420018 (Russian Federation); Chroneos, A. [Department of Materials, Imperial College London, London SW7 2AZ (United Kingdom); Materials Engineering, Open University, Milton Keynes MK7 6AA (United Kingdom); Caliste, D.; Pochet, P. [Laboratoire de Simulation Atomistique (L-Sim), SP2M, INAC, CEA-UJF, 38054 Grenoble Cedex 9 (France)

    2013-03-21

    We investigate the impact of isovalent (in particular lead (Pb)) doping on the production and thermal stability of the vacancy-related (VO) and the interstitial-related (C{sub i}O{sub i} and C{sub i}C{sub s}) pairs in 2 MeV electron irradiated Si samples. We compare the Cz-Si samples with high and low carbon concentration, as well as with Pb-C and Ge-C codoped samples. Using Fourier Transform Infrared Spectroscopy (FTIR), we first determine that under the examined conditions the production of VO decreases with the increase of the covalent radius of the prevalent dopant. Moreover, the production of the VO, C{sub i}O{sub i}, and C{sub i}C{sub s} pairs is quite suppressed in Pb-doped Si. In addition, we conclude to an enhanced trapping of both C{sub i} and C{sub s} by Pb impurity under irradiation. The results are further discussed in view of density functional theory calculations. The relative thermodynamic stability of carbon and interstitial related complexes was estimated through the calculations of binding energies of possible defect pairs. This allows to investigate the preferred trapping of vacancies in Pb-doped samples and interstitials in the Ge-doped samples. The different behavior is revealed by considering the analysis of the ratio of vacancy-related to interstitial-related clusters derived from the FTIR measurements. The presence of PbV complexes is confirmed due to the mentioned analysis.

  1. The Effect of Atom Vacancy Defect on the Vibrational Behavior of Single-Walled Carbon Nanotubes: A Structural Mechanics Approach

    Directory of Open Access Journals (Sweden)

    S. K. Georgantzinos

    2014-04-01

    Full Text Available An atomistic structural mechanics method, which is based on the exclusive use of spring elements, is developed in order to study the effect of imperfections due to atom vacancy on the vibrational characteristics of single-walled carbon nanotubes (SWCNTs. The developed elements simulate the relative translations and rotations between atoms as well as the mass of the atoms. In this way, molecular mechanics theory can be applied directly because the atomic bonds are modeled by using exclusively physical variables such as bond stretching. The method is validated for its predictability comparing with vibration results found in the open literature for pristine nanotubes. Then, it is used for the vibration analysis of defective nanotubes. Imperfections such as one-atom vacancy, two-atom vacancy, and one carbon hexagonal cell vacancy are investigated. Their effect on vibrational behavior is explored for different defect positions, nanotube diameters, and support conditions. According to the obtained results, the fundamental frequency is decreased as the size of imperfection increases, and the percentage reduction in fundamental frequency due to the atomic vacancy defect is more affected for a single-clamped SWCNT than for a double-clamped one.

  2. Modeling comparison of graphene nanoribbon field effect transistors with single vacancy defect

    Science.gov (United States)

    Nazari, Atefeh; Faez, Rahim; Shamloo, Hassan

    2016-09-01

    In this paper, some important circuit parameters of a monolayer armchair graphene nanoribbon (GNR) field effect transistor (GNRFET) in different structures are studied. Also, these structures are Ideal with no defect, 1SVGNRFET with one single vacancy defect, and 3SVsGNRFET with three SV defects. Moreover, the circuit parameters are extracted based on Semi Classical Top of Barrier Modeling (SCTOBM) method. The I-V characteristics simulations of Ideal GNRFET, 1SVGNRFET and 3SVsGNRFET are used for comparing with SCTOBM method. These simulations are solved with Poisson-Schrodinger equation self-consistently by using Non- Equilibrium Green Function (NEGF) and in the real space approach. The energy band structure of nanoribbon is obtained by using nearest-neighbour interactions within an approximation tight-binding method. The modeling results show that 3SVsGNRFET in comparison to 1SVGNRFET has higher transconductance, cut-off frequency, electron average velocity, mobile charge, and quantum capacitance. Also, 3SVsGNRFET has smaller gate, drain and source capacitances than Ideal GNRFET. Furthermore, Drain-induced barrier lowering (DIBL) and sub-threshold swing (SS) of 3SVsGNRFET are smaller than 1SVGNRFET.

  3. Effects of partial La filling and Sb vacancy defects on CoS b3 skutterudites

    Science.gov (United States)

    Hu, Chongze; Zeng, Xiaoyu; Liu, Yufei; Zhou, Menghan; Zhao, Huijuan; Tritt, Terry M.; He, Jian; Jakowski, Jacek; Kent, Paul R. C.; Huang, Jingsong; Sumpter, Bobby G.

    2017-04-01

    Over the past decade, the open frame ("cagey") structure of CoS b3 skutterudite has invited intensive filling studies with various rare-earth elements for delivering state-of-the-art midtemperature thermoelectric performance. To rationalize previously reported experimental results and provide new insight into the underexplored roles of La fillers and Sb vacancies, ab initio density functional theory studies, along with semiclassical Boltzmann transport theory calculations, are performed for pristine CoS b3 of different lattice settings and La-filled CoS b3 with and without Sb's mono- and divacancy defects. The effects of spin-orbit coupling (SOC), partial La filling, Sb vacancy defects, and spin polarization on the electronic and thermoelectric properties are systematically examined. The SOC shows minor effects on the electronic and thermoelectric properties of CoS b3 . The peculiar quasi-Dirac band in the pristine CoS b3 largely survives La filling but not Sb vacancies, which instead introduce dispersive bands in the band gap region. The non-spin-polarized and spin-polarized solutions of La-filled CoS b3 are nearly degenerate. Importantly, the band structure, density of states, and Fermi surface of the latter are significantly spin polarized, giving rise to spin-dependent thermoelectric properties. Seebeck coefficients directly calculated as a function of chemical potential are interpreted in connection with the electronic structures. Temperature-dependent Seebeck coefficients derived for the experimentally studied materials agree well with available experimental data. Seebeck coefficients obtained as a function of charge carrier concentration corroborate the thermoelectrically favorable role at high filling fractions played by the Fermi electron pockets associated with the degenerate valleys in the conduction bands, and also point toward a similar role of the Fermi hole pockets associated with the degenerate hills in the valence bands. These results serve to

  4. A quantum-chemical study of oxygen-vacancy defects in PbTiO{sub 3} crystals

    Energy Technology Data Exchange (ETDEWEB)

    Stashans, Arvids [Laboratorio de Fisica, Escuela de Electronica y Telecomunicaciones, Universidad Tecnica Particular de Loja, Apartado 11-01-608, Loja (Ecuador)]. E-mail: arvids@utpl.edu.ec; Serrano, Sheyla [Centro de Investigacion en Fisica de Materia Condensada, Corporacion de Fisica Fundamental y Aplicada, Apartado 17-12-637, Quito (Ecuador); Escuela de Ingenierias, Universidad Politecnica Salesiana, Campus Sur, Rumichaca s/n y Moran Valverde, Apartado 17-12-536, Quito (Ecuador); Medina, Paul [Centro de Investigacion en Fisica de Materia Condensada, Corporacion de Fisica Fundamental y Aplicada, Apartado 17-12-637, Quito (Ecuador)

    2006-05-31

    Investigation of an oxygen vacancy and F center in the cubic and tetragonal lattices of PbTiO{sub 3} crystals is done by means of quantum-chemical simulations. Displacements of defect-surrounding atoms, electronic and optical properties, lattice relaxation energies and some new effects due to the defects presence are reported and analyzed. A comparison with similar studies is made and conclusions are drawn on the basis of the obtained results.

  5. Vacancy-type defects and hardness of helium implanted CLAM steel studied by positron-annihilation spectroscopy and nano-indentation technique

    Energy Technology Data Exchange (ETDEWEB)

    Xin Yong [Department of Physics, University of Science and Technology Beijing, Beijing 100083 (China); Ju Xin, E-mail: jux@ustb.edu.cn [Department of Physics, University of Science and Technology Beijing, Beijing 100083 (China); Qiu Jie [Institute of Nuclear and New Energy Technology, Tsinghua University, Beijing 100084 (China); Guo Liping; Chen Jihong; Yang Zheng [Accelerator Laboratories, School of Physics, Wuhan University, Wuhan, Hubei 430072 (China); Zhang Peng; Cao Xinzhong; Wang Baoyi [Key Laboratory of Nuclear Analysis Techniques, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049 (China)

    2012-08-15

    Highlights: Black-Right-Pointing-Pointer Helium implantation is performed to CLAM steel at different temperatures. Black-Right-Pointing-Pointer Positron annihilation is used to investigate vacancy-type defects. Black-Right-Pointing-Pointer Nano-hardness is investigated to study irradiation induced hardening. Black-Right-Pointing-Pointer Vacancy-helium complexes are main defects after implantation. Black-Right-Pointing-Pointer Both helium-vacancy clusters and helium bubbles contribute to hardening. - Abstract: China Low Activation Martensitic (CLAM) steel was implanted with helium up to 1e + 16/cm{sup 2} at 300-873 K using 140 keV helium ions. Vacancy-type defects induced by implantation were investigated with positron beam Doppler broadening technique, and then nano-hardness measurements were performed to investigate helium-induced hardening effect. He implantation produced a large number of vacancy-type defects in CLAM steel, and the concentration of vacancy-type defects decreased with increasing temperature. Vacancy-helium complexes were main defects at different temperatures. Irradiation induced hardening was observed at all irradiation temperatures, and the peak value of hardness was at 473 K. The result suggested that both vacancy-helium complexes and helium bubbles had contribution to irradiation induced hardening. The decomposition and annihilation of irradiation-induced defects became more and more significant with increasing temperature, which induced the increment of hardness became more and more small.

  6. Thermodynamic equilibration of the carbon vacancy in 4H-SiC: A lifetime limiting defect

    Science.gov (United States)

    Ayedh, H. M.; Nipoti, R.; Hallén, A.; Svensson, B. G.

    2017-07-01

    The carbon vacancy (VC) is a prominent defect in as-grown 4H-SiC epitaxial layers for high power bipolar devices. VC is electrically active with several deep levels in the bandgap, and it is an efficient "killer" of the minority carrier lifetime in n-type layers, limiting device performance. In this study, we provide new insight into the equilibration kinetics of the thermodynamic processes governing the VC concentration and how these processes can be tailored. A slow cooling rate after heat treatment at ˜2000 °C, typically employed to activate dopants in 4H-SiC, is shown to yield a strong reduction of the VC concentration relative to that for a fast rate. Further, post-growth heat treatment of epitaxial layers has been conducted over a wide temperature range (800-1600 °C) under C-rich surface conditions. It is found that the thermodynamic equilibration of VC at 1500 °C requires a duration less than 1 h resulting in a VC concentration of only ˜1011 cm-3, which is, indeed, beneficial for high voltage devices. In order to elucidate the physical processes controlling the equilibration of VC, a defect kinetics model is put forward. The model assumes Frenkel pair generation, injection of carbon interstitials (Ci's) from the C-rich surface (followed by recombination with VC's), and diffusion of VC's towards the surface as the major processes during the equilibration, and it exhibits good quantitative agreement with experiment.

  7. Adsorption and decomposition of dimethyl methylphosphonate on pristine and mono-vacancy defected graphene: A first principles study

    Science.gov (United States)

    Majumder, Chiranjib

    2017-10-01

    Here we report the adsorption and decomposition behavior of dimethyl methyl-phosphonate (DMMP) on pristine and defected graphene using the first principles theory. The primary objective of this study is to highlight the importance of a vacancy defect on the adsorption mechanism of a molecule. In order to account for the weak forces involved between the molecule and graphene, we have used dispersion corrected total energy calculations along with generalized gradient approximation scheme for the exchange correlation energy. Among various possible configurations, the most stable geometry shows oxygen atom of the DMMP molecule favors to be close to the surface plane and bind with one of the unsaturated carbon atoms at the defect site. The molecule-substrate interaction energy is stronger for defected graphene than pristine graphene. The decomposition of the DMMP molecule at the vacancy site of the defected graphene has been investigated. For the dissociative adsorption, it is seen that the Csbnd H bond of the DMMP breaks and H atom is transferred to one of the low-coordinated C-atoms at the vicinity of the defect, forming new Csbnd H bond. In addition, the Csbnd C bond formation between graphene and DMMP occurs. Finally, the nature of bonding and electronic structure at the interface was interpreted through site projected electronic density of states analysis.

  8. Improving ION /IOFF and sub-threshold swing in graphene nanoribbon field-effect transistors using single vacancy defects

    Science.gov (United States)

    Nazari, Atefeh; Faez, Rahim; Shamloo, Hassan

    2015-10-01

    Graphene nanoribbon field effect transistors are promising devices for beyond-CMOS nanoelectronics. Graphene is a semiconductor material with zero bandgap and its bandgap must be changed. One of the opening bandgap methods is using graphene nanoribbons. By applying a defect, there is more increase on band gap of monolayer armchair graphene nanoribbon field effect transistor. So, by applying more than one defect, we can reach to much more increase in bandgap of graphene nanoribbon field effect transistors (GNRFET). In this paper, double-gated monolayer armchair graphene nanoribbon field effect transistors (GNRFET) with one single vacancy (1SV) defect (so-called 1SVGNRFET)are simulated and after changing positions of defect in width and length of channel of GNRFET, a structure with three single vacancy (3SVs) defects(so-called 3SVsGNRFET) is offered that this structure has higher ION /IOFF ratio and lower sub-threshold swing than 1SVGNRFET and therefore has better performance. The energy band structure of nanoribbon is obtained by using nearest-neighbour interactions within an approximation tight binding model. Transfer characteristic of the transistor is simulated with solving Poisson-Schrodinger equation self-consistently by using Non- Equilibrium Green Function (NEGF) and in the real space approach.

  9. Fen (n =1-6) clusters chemisorbed on vacancy defects in graphene: Stability, spin-dipole moment, and magnetic anisotropy

    Science.gov (United States)

    Haldar, Soumyajyoti; Pujari, Bhalchandra S.; Bhandary, Sumanta; Cossu, Fabrizio; Eriksson, Olle; Kanhere, Dilip G.; Sanyal, Biplab

    2014-05-01

    In this work, we have studied the chemical and magnetic interactions of Fen (n =1-6) clusters with vacancy defects (monovacancy to correlated vacancies with six missing C atoms) in a graphene sheet by ab initio density functional calculations combined with Hubbard U corrections for correlated Fe-d electrons. It is found that the vacancy formation energies are lowered in the presence of Fe, indicating an easier destruction of the graphene sheet. Due to strong chemical interactions between Fe clusters and vacancies, a complex distribution of magnetic moments appear on the distorted Fe clusters which results in reduced averaged magnetic moments compared to the free clusters. In addition to that, we have calculated spin-dipole moments and magnetic anisotropy energies. The calculated spin-dipole moments arising from anisotropic spin density distributions vary between positive and negative values, yielding increased or decreased effective moments. Depending on the cluster geometry, the easy axis of magnetization of the Fe clusters shows in-plane or out-of-plane behavior.

  10. Fen (n=1–6) clusters chemisorbed on vacancy defects in graphene: Stability, spin-dipole moment, and magnetic anisotropy

    KAUST Repository

    Haldar, Soumyajyoti

    2014-05-09

    In this work, we have studied the chemical and magnetic interactions of Fen (n=1–6) clusters with vacancy defects (monovacancy to correlated vacancies with six missing C atoms) in a graphene sheet by ab initio density functional calculations combined with Hubbard U corrections for correlated Fe-d electrons. It is found that the vacancy formation energies are lowered in the presence of Fe, indicating an easier destruction of the graphene sheet. Due to strong chemical interactions between Fe clusters and vacancies, a complex distribution of magnetic moments appear on the distorted Fe clusters which results in reduced averaged magnetic moments compared to the free clusters. In addition to that, we have calculated spin-dipole moments and magnetic anisotropy energies. The calculated spin-dipole moments arising from anisotropic spin density distributions vary between positive and negative values, yielding increased or decreased effective moments. Depending on the cluster geometry, the easy axis of magnetization of the Fe clusters shows in-plane or out-of-plane behavior.

  11. Cationic Vacancy Defects in Iron Phosphide: A Promising Route toward Efficient and Stable Hydrogen Evolution by Electrochemical Water Splitting.

    Science.gov (United States)

    Kwong, Wai Ling; Gracia-Espino, Eduardo; Lee, Cheng Choo; Sandström, Robin; Wågberg, Thomas; Messinger, Johannes

    2017-11-23

    Engineering the electronic properties of transition metal phosphides has shown great effectiveness in improving their intrinsic catalytic activity for the hydrogen evolution reaction (HER) in water splitting applications. Herein, we report for the first time, the creation of Fe vacancies as an approach to modulate the electronic structure of iron phosphide (FeP). The Fe vacancies were produced by chemical leaching of Mg that was introduced into FeP as "sacrificial dopant". The obtained Fevacancy-rich FeP nanoparticulate films, which were deposited on Ti foil, show excellent HER activity compared to pristine FeP and Mg-doped FeP, achieving a current density of 10 mA cm -2 at overpotentials of 108 mV in 1 m KOH and 65 mV in 0.5 m H 2 SO 4 , with a near-100 % Faradaic efficiency. Our theoretical and experimental analyses reveal that the improved HER activity originates from the presence of Fe vacancies, which lead to a synergistic modulation of the structural and electronic properties that result in a near-optimal hydrogen adsorption free energy and enhanced proton trapping. The success in catalytic improvement through the introduction of cationic vacancy defects has not only demonstrated the potential of Fe-vacancy-rich FeP as highly efficient, earth abundant HER catalyst, but also opens up an exciting pathway for activating other promising catalysts for electrochemical water splitting. © 2017 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA.

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

    Science.gov (United States)

    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.

  13. Defective ZnFe2O4 nanorods with oxygen vacancy for photoelectrochemical water splitting

    Science.gov (United States)

    Kim, Ju Hun; Jang, Youn Jeong; Kim, Jin Hyun; Jang, Ji-Wook; Choi, Sun Hee; Lee, Jae Sung

    2015-11-01

    A one-dimensional zinc ferrite (ZnFe2O4) nanorod photoanode was prepared by a simple solution method on the F-doped tin oxide glass substrate. Thermal treatment under a hydrogen or vacuum atmosphere improved the photoelectrochemical water oxidation activity up to 20 times. The various physical characterization techniques used revealed that oxygen vacancies were created by the treatments in the near surface region, which increased the donor density and passivated the surface states. Hydrogen treatment was more effective and it was important to find optimum treatment conditions to take advantage of the positive role of oxygen vacancy as a source of electron donors and avoid its negative effect as electron trap sites.A one-dimensional zinc ferrite (ZnFe2O4) nanorod photoanode was prepared by a simple solution method on the F-doped tin oxide glass substrate. Thermal treatment under a hydrogen or vacuum atmosphere improved the photoelectrochemical water oxidation activity up to 20 times. The various physical characterization techniques used revealed that oxygen vacancies were created by the treatments in the near surface region, which increased the donor density and passivated the surface states. Hydrogen treatment was more effective and it was important to find optimum treatment conditions to take advantage of the positive role of oxygen vacancy as a source of electron donors and avoid its negative effect as electron trap sites. Electronic supplementary information (ESI) available: XANES and EXAFS spectra, light harvesting efficiency, HR-SEM images, vacuum-treated ZnFe2O4, equivalent circuit model, Nyquist plots, and charge separation efficiencies. See DOI: 10.1039/c5nr05812k

  14. Effect of surface oxygen vacancy sites on ethanol synthesis from acetic acid hydrogenation on a defective In2O3(110) surface.

    Science.gov (United States)

    Lyu, Huisheng; Liu, Jiatao; Chen, Yifei; Li, Guiming; Jiang, Haoxi; Zhang, Minhua

    2018-02-26

    Developing a new type of low-cost and high-efficiency non-noble metal catalyst is beneficial for industrially massive synthesis of alcohols from carboxylic acids which can be obtained from renewable biomass. In this work, the effect of active oxygen vacancies on ethanol synthesis from acetic acid hydrogenation over defective In 2 O 3 (110) surfaces has been studied using periodic density functional theory (DFT) calculations. The relative stabilities of six surface oxygen vacancies from O v1 to O v6 on the In 2 O 3 (110) surface were compared. D1 and D4 surfaces with respective O v1 and O v4 oxygen vacancies were chosen to map out the reaction paths from acetic acid to ethanol. A reaction cycle mechanism between the perfect and defective states of the In 2 O 3 surface was found to catalyze the formation of ethanol from acetic acid hydrogenation. By H 2 reduction the oxygen vacancies on the In 2 O 3 surface play key roles in promoting CH 3 COO* hydrogenation and C-O bond breaking in acetic acid hydrogenation. The acetic acid, in turn, benefits the creation of oxygen vacancies, while the C-O bond breaking of acetic acid refills the oxygen vacancy and, thereby, sustains the catalytic cycle. The In 2 O 3 based catalysts were shown to be advantageous over traditional noble metal catalysts in this paper by theoretical analysis.

  15. Impact of cyclic plasma treatment on oxygen vacancy defects in TiN/HfZrO/SiON/Si gate stacks

    Energy Technology Data Exchange (ETDEWEB)

    Bhuyian, Md Nasir Uddin, E-mail: mnb3@njit.edu; Misra, D. [Department of Electrical and Computer Engineering, New Jersey Institute of Technology, Newark, New Jersey 07102 (United States); Poddar, S. [Department of Electronics and Communication Engineering, Heritage Institute of Technology, Kolkata (India); Tapily, K.; Clark, R. D.; Consiglio, S.; Wajda, C. S.; Nakamura, G.; Leusink, G. J. [TEL Technology Center, America, LLC, NanoFab 300 South 255 Fuller Road, Suite 244, Albany, New York 12203 (United States)

    2015-05-11

    This work evaluates the defects in HfZrO as a function of Zr addition into HfO{sub 2} and when the dielectric was subjected to a slot-plane-antenna (SPA) plasma treatment in a cyclic process to form TiN/HfZrO/SiON/Si gate stacks. The defect energy levels, estimated by temperature-dependent current-voltage measurements, suggest that Zr addition in HfO{sub 2} modifies the charge state of the oxygen vacancy formation, V{sup +}. The influence of electron affinity variation of Hf and Zr ions on the charged oxygen vacancy levels seems to have contributed to the increase in defect activation energy, E{sub a}, from 0.32 eV to 0.4 eV. The cyclic SPA plasma exposure further reduces the oxygen vacancy formation because of the film densification. When the dielectric was subjected to a constant voltage stress, the charge state oxygen vacancy formation changes to V{sup 2+} and improvement was eliminated. The trap assisted tunneling behavior, as observed by the stress induced leakage current characteristics, further supports the oxygen vacancy formation model.

  16. Lithium Insertion Mechanism in Iron-Based Oxyfluorides with Anionic Vacancies Probed by PDF Analysis.

    Science.gov (United States)

    Dambournet, Damien; Chapman, Karena W; Duttine, Mathieu; Borkiewicz, Olaf; Chupas, Peter J; Groult, Henri

    2015-08-01

    The mechanism of lithium insertion that occurs in an iron oxyfluoride sample with a hexagonal-tungsten-bronze (HTB)-type structure was investigated by the pair distribution function. This study reveals that upon lithiation, the HTB framework collapses to yield disordered rutile and rock salt phases followed by a conversion reaction of the fluoride phase toward lithium fluoride and nanometer-sized metallic iron. The occurrence of anionic vacancies in the pristine framework was shown to strongly impact the electrochemical activity, that is, the reversible capacity scales with the content of anionic vacancies. Similar to FeOF-type electrodes, upon de-lithiation, a disordered rutile phase forms, showing that the anionic chemistry dictates the atomic arrangement of the re-oxidized phase. Finally, it was shown that the nanoscaling and structural rearrangement induced by the conversion reaction allow the in situ formation of new electrode materials with enhanced electrochemical properties.

  17. CO2-Induced Defect Engineering: A New Protocol by Doping Vacancies in 2D Heterostructures for Enhanced Visible-Light Photocatalysis

    Science.gov (United States)

    Ren, Yumei; Wang, Chongze; Qi, Yuhang; Chen, Zhimin; Jia, Yu; Xu, Qun

    2017-10-01

    Defect engineering has emerged as an efficient and promising strategy in the field of semiconductor materials, while assembling controllable vacancy defects and two-dimensional (2D) heterostructures into together is a great challenge. In this work, 2D heterostructures of WS2/WO3·H2O doped with oxide vacancies have been synthesized successfully with assistance of supercritical CO2. And the fascinating heterostructures have been evidenced by their significant photocatalysis performance for water splitting. Theoretical calculations demonstrate that the vacancies in the obtained 2D heterostructures can narrow the effective band gap and improve the carrier separation efficiency as well. This wok will provide a positive strategy for fabrication of advanced photocatalyst and a new perspective in understanding the synergistic effect of structural and electronic regulations.

  18. Determining the internal quantum efficiency of shallow-implanted nitrogen-vacancy defects in bulk diamond

    DEFF Research Database (Denmark)

    Radko, Ilya; Boll, Mads; Israelsen, Niels Møller

    2016-01-01

    -implanted NV defects in a single-crystal bulk diamond. Using a spherical metallic mirror with a large radius of curvature compared to the optical spot size, we perform calibrated modifications of the local density of states around NV defects and observe the change of their total decay rate, which is further...

  19. O vacancy formation in (Pr/Gd)BaCo2O5.5 and the role of antisite defects

    KAUST Repository

    Omotayo Akande, Salawu

    2017-04-20

    In search for materials for intermediate temperature solid oxide fuel cells, (Pr/Gd)BaCo2O5.5 is investigated by first principles calculations. Antisite defects are considered as they may modify the electronic and O diffusion properties but are rarely studied in double perovskite oxides. Octahedrally coordinated Co atoms are shown to realize intermediate and high spin states for PrBaCo2O5.5 and GdBaCo2O5.5, respectively, while pyramidally coordinated Co atoms always have high spin. It turns out that O vacancy formation is significantly easier in PrBaCo2O5.5 than in GdBaCo2O5.5, the difference in formation energy being hardly modified by antisite defects. While pyramidally coordinated Co atoms are not affected, we show that the presence of antisite defects causes parts of the octahedrally coordinated Co atoms to switch from intermediate to high spin.

  20. Atomistic simulation of the trapping capability of He-vacancy defects at Ni {\\sum}^{}3\\left(1\\bar{1}2\\right)[110] grain boundary

    Science.gov (United States)

    Gong, Hengfeng; Wang, Chengbin; Zhang, Wei; Huai, Ping; Lu, Wei; Zhu, Zhiyuan

    2016-12-01

    He atoms tend to cluster and precipitate into bubbles that prefer to grow in the grain boundaries, resulting in high temperature He embrittlement with significantly degraded material properties. This is a major bottleneck in employing Ni-based alloys for applications such as molten salt reactors (MSRs). This paper focuses on understanding how the local grain boundary structure interacts with He atoms and how the local atomistic environment in the grain boundary influences the binding energy of He defects. Using molecular dynamics simulations, we have investigated the trapping capability of the Ni {\\sum}3≤ft(1 \\bar{1} 2\\right)≤ft[1 1 0\\right] grain boundary to He defects (He N ) and to He-vacancy defects (He N V M ). The two defects in the Ni grain boundary exhibit geometries with high symmetry. The binding energy of an interstitial He atom to He N V M defects is found to be generally larger in pure Ni than that in the grain boundary. We compared the binding energy of He N defects to the Ni vacancy and to the Ni grain boundary, finding that the Ni vacancy possesses a higher trapping strength to He N . We also found that the binding strength of He N to the grain boundary is stronger than that of He N V M to the grain boundary. The He-vacancy ratio in He N V M defects does not significantly affect the binding energy in the grain boundary plane. The current work will provide insight in understanding the experimentally observed He bubble formation in Ni-based alloys and bridge atomic scale events and damage with macroscopic failure.

  1. Mobility-electron density relation probed via controlled oxygen vacancy doping in epitaxial BaSnO3

    Directory of Open Access Journals (Sweden)

    Koustav Ganguly

    2017-05-01

    Full Text Available The recently discovered high room temperature mobility in wide band gap semiconducting BaSnO3 is of exceptional interest for perovskite oxide heterostructures. Critical open issues with epitaxial films include determination of the optimal dopant and understanding the mobility-electron density (μ-n relation. These are addressed here through a transport study of BaSnO3(001 films with oxygen vacancy doping controlled via variable temperature vacuum annealing. Room temperature n can be tuned from 5 × 1019 cm−3 to as low as 2 × 1017 cm−3, which is shown to drive a weak- to strong-localization transition, a 104-fold increase in resistivity, and a factor of 28 change in μ. The data reveal μ ∝ n0.65 scaling over the entire n range probed, important information for understanding mobility-limiting scattering mechanisms.

  2. Electromechanical control of nitrogen-vacancy defect emission using graphene NEMS

    Science.gov (United States)

    Reserbat-Plantey, Antoine; Schädler, Kevin G.; Gaudreau, Louis; Navickaite, Gabriele; Güttinger, Johannes; Chang, Darrick; Toninelli, Costanza; Bachtold, Adrian; Koppens, Frank H. L.

    2016-01-01

    Despite recent progress in nano-optomechanics, active control of optical fields at the nanoscale has not been achieved with an on-chip nano-electromechanical system (NEMS) thus far. Here we present a new type of hybrid system, consisting of an on-chip graphene NEMS suspended a few tens of nanometres above nitrogen-vacancy centres (NVCs), which are stable single-photon emitters embedded in nanodiamonds. Electromechanical control of the photons emitted by the NVC is provided by electrostatic tuning of the graphene NEMS position, which is transduced to a modulation of NVC emission intensity. The optomechanical coupling between the graphene displacement and the NVC emission is based on near-field dipole-dipole interaction. This class of optomechanical coupling increases strongly for smaller distances, making it suitable for nanoscale devices. These achievements hold promise for selective control of emitter arrays on-chip, optical spectroscopy of individual nano-objects, integrated optomechanical information processing and open new avenues towards quantum optomechanics.

  3. Defect levels of the O vacancy in ZnO in DFT, hybrid-DFT, and GW

    Science.gov (United States)

    Lany, Stephan; Zunger, Alex

    2010-03-01

    The band gap problem of the LDA and GGA approximations to density-functional theory (DFT) introduce a significant uncertainty in the prediction of the charge transition levels of electrically active defects or impurities. For the case of the O vacancy in ZnO, we here compare the predictions of three methods with an increasing level of computational effort, i.e., (i) GGA+U plus a rigid shift of the conduction band minimum, (ii) hybrid-DFT using the HSE functional, and (iii) GW calculations of the quasi-particle energies of the defect states. In addition to finite-size corrections of DFT (or hybrid-DFT) supercell total energies, which are applied to all methods, we demonstrate here also the need of corrections for the GW quasi-particle energies of charged defect states. Applying the GW quasi-particle energy corrections to the self-consistent GGA+U and HSE calculations, we then obtain the 2+/0 donor level between 1.4 eV (GGA+U) and 1.7 eV (HSE) above the valence band maximum. Without the GW corrections, the transition levels lie at 1.0 eV and 2.3 eV, respectively in GGA+U and HSE, where in the HSE calculation the fraction of the Fock exchange was adjusted so to match the experimental band gap. This work was supported through the Center for Inverse Design, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences.

  4. Effects of topological defects and diatom vacancies on characteristic vibration modes and Raman intensities of zigzag single-walled carbon nanotubes.

    Science.gov (United States)

    Saidi, Wissam A

    2014-09-04

    Defects are ubiquitous in carbon nanotubes (CNTs), despite their large formation energies, and have astounding effects on their physicochemical properties. In this study, we employ density-functional theory (DFT) calculations to study systematically the atomic structure, stability, and characteristic vibrations of pristine and defected zigzag CNTs, where the defects are of the form of Stone-Wales (SW) and diatom vacancies (DV). The DFT optimized structures and the phonon modes are subsequently used in conjunction with a semiempirical bond-polarization model to study the nonresonant Raman spectra. For each defect type, we find two CNT structures with defects parallel or oblique to the tube axis. For the SW defects, the two structures have similar formation energies, whereas for the DV defect, only defects parallel to the tube axis are likely to exist. The results show that the defects induce a blue shift in the radial breathing mode (RBM) of metallic CNTs, whereas this mode is not shifted for semiconducting CNTs. However, the RBM shift or its Raman profile is not sensitive to the defect type. The G-band showed more sensitivity to the defects in the form of a red/blue shift in the frequency, or a partial/complete defragmentation of the G bands.

  5. A catalyst-free achieving of N-doped carbon nanotubes: The healing of single-vacancy defects by NO molecule

    Science.gov (United States)

    Esrafili, Mehdi D.; Saeidi, Nasibeh

    2018-01-01

    Density functional theory calculations are performed to study the healing mechanism of single-vacancy defects in zigzag (n,0) CNTs by NO molecule (n = 6,8,10). The results indicate that the healing process proceeds through a two-step mechanism. First, NO molecule adsorbs over the defective site. Then, the extra oxygen atom (Oads) is eliminated by three different ways: (i) NO + Oads → NO2, (ii) CO + Oads → CO2, or (iii) SO2 + Oads → SO3. The dependency of the healing process on the tube diameter is studied in detail. The results of this work suggest a novel approach to achieve N-doped CNTs.

  6. Defect chemistry modelling of oxygen-stoichiometry, vacancy concentrations, and conductivity of (La1-xSrx)(y)MnO3 +/-delta

    DEFF Research Database (Denmark)

    Poulsen, F.W.

    2000-01-01

    are calculated by the small polaron model containing only ionic species - the B-ion may be Mn-B' (Mn2+), Mn-B(x) (Mn3+), and Mn-B(Mn4+). The A/B-ratio = y greatly influences the oxygen stoichiometry, oxygen ion vacancy- and cation vacancy concentrations and the total conductivity. Calculations are given...... for the range 0.87 less than or equal to y less than or equal to 1.13 for a Sr doping of 10% at 1000 degrees C. The defect model can simultaneously describe the observed stoichiometry and conductivity dependence on pO(2), if the electronic mobility is decreased by up to 50% at pO(2) 10...

  7. ARTICLE Thickness Impacts of Vacancy Defects in Epitaxial La0.7Sr0.3MnO3 Thin Films Using Slow Positron Beam

    Science.gov (United States)

    Liu, Jian-dang; Cheng, Bin; Du, Huai-jiang; Ye, Bang-jiao

    2010-12-01

    Thickness effects of thin La0.7Sr0.3MnO3 (LSMO) films on (LaAlO3)0.3(Sr2AlTaO6)0.7 substrates were examined by a slow positron beam technique. Doppler-broadening line shape parameter S was measured as a function of thickness and differnt annealing conditions. Results reveal there could be more than one mechanism to induce vacancy-like defects. It was found that strain-induced defects mainly influence the S value of the in situ oxygen-ambience annealing LSMO thin films and the strain could vanish still faster along with the increase of thickness, and the oxygen-deficient induced defects mainly affect the S value of post-annealing LSMO films.

  8. Dual-probe spectroscopic fingerprints of defects in graphene

    DEFF Research Database (Denmark)

    Settnes, Mikkel; Power, Stephen; Petersen, Dirch Hjorth

    2014-01-01

    density of states). In this work we develop a real-space Green's function method to compute the conductance. This requires an extension of the standard calculation schemes, which typically address a finite sample between the probes. In contrast, the developed method makes no assumption of the sample size......Recent advances in experimental techniques emphasize the usefulness of multiple scanning probe techniques when analyzing nanoscale samples. Here, we analyze theoretically dual-probe setups with probe separations in the nanometer range, i.e., in a regime where quantum coherence effects can...... be observed at low temperatures. In a dual-probe setup the electrons are injected at one probe and collected at the other. The measured conductance reflects the local transport properties on the nanoscale, thereby yielding information complementary to that obtained with a standard one-probe setup (the local...

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

    Science.gov (United States)

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

    2016-02-10

    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.

  10. Imaging of La/Sr vacancy defects in La{sub 0.8}Sr{sub 0.2}MnO{sub 3} by high-resolution transmission electron microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Cerva, H. [Siemens AG, Muenchen (Germany)

    1995-01-01

    Defects on (100) planes of La{sub 0.8}Sr{sub 0.2}MnO{sub 3}, approximately 25 nm in size, were investigated by high-resolution transmission electron microscopy (HREM). A systematic comparison of experimental (100) and (110) HREM images of the defects with calculated images for defect models with vacant La/Sr or Mn atom columns was carried out. It turned out that the defects consist of pure La/Sr vacancy defects, one atomic layer thick, with zero cation occupancy. Due to the high density of defects the concentration of La/Sr vacancies corresponds to approximately 1 at% La/Sr. Under the chosen imaging conditions (110) HREM images are sensitive to defects with 75% La/Sr occupancy.

  11. Insight into the effect of screw dislocations and oxygen vacancy defects on the optical nonlinear refraction response in chemically grown ZnO/Al2O3 films

    Science.gov (United States)

    Agrawal, Arpana; Saroj, Rajendra K.; Dar, Tanveer A.; Baraskar, Priyanka; Sen, Pratima; Dhar, Subhabrata

    2017-11-01

    We report the effect of screw dislocations and oxygen vacancy defects on the optical nonlinear refraction response of ZnO films grown on a sapphire substrate at various oxygen flow rates using the chemical vapor deposition technique. The nonlinear refraction response was investigated in the off-resonant regime using a CW He-Ne laser source to examine the role of the intermediate bandgap states. It has been observed that the structural defects strongly influence the optical nonlinearity in the off-resonant regime. Nonlinearity has been found to improve as the oxygen flow rate is lowered from 2 sccm to 0.3 sccm. From photoluminescence studies, we observe that the enhanced defect density of the electronic defect levels due to the increased concentration of structural defects (with the decrease in the oxygen flow rate) is responsible for this improved optical nonlinearity along with the thermal effect. This suggests that defect engineering is an effective way to tailor the nonlinearity of ZnO films and their utility for optoelectronic device applications.

  12. Induced ferromagnetic and gas sensing properties in ZnO-nanostructures by altering defect concentration of oxygen and zinc vacancies

    CSIR Research Space (South Africa)

    Motaung, DE

    2015-01-01

    Full Text Available We report on the effect of the synthesis reaction-time on the structural, optical, magnetic and sensing properties of ZnO-nanostructures. Electron paramagnetic resonance and photoluminescence analyses reveal that singly ionized oxygen vacancies (VþO...

  13. Electrically probing photonic bandgap phenomena in contacted defect nanocavities

    Science.gov (United States)

    Hofbauer, F.; Grimminger, S.; Angele, J.; Böhm, G.; Meyer, R.; Amann, M. C.; Finley, J. J.

    2007-11-01

    We demonstrate an electrically tunable two dimensional photonic crystal nanocavity containing InAs self-assembled quantum dots (QDs). Photoluminescence and electroluminescence measurements are combined to probe the cavity mode structure and demonstrate a local electrical contact to the quantum dots. Measurements performed as a function of the electric field enable us to probe the capture, relaxation, and recombination dynamics of photogenerated carriers inside the quantum dots emitting into a modified photonic environment. Furthermore, the two dimensional photonic crystal is probed by spatially dependent photocurrent spectroscopy indicating a 3.5× enhancement of the local radiative lifetime of the QDs inside the photonic crystal environment.

  14. Transmit-receive eddy current probes for defect detection and sizing in steam generator tubes

    Energy Technology Data Exchange (ETDEWEB)

    Obrutsky, L.S.; Cecco, V.S.; Sullivan, S.P. [Atomic Energy of Canada Limited, Chalk River, Ontario (Canada)

    1997-02-01

    Inspection of steam generator tubes in aging Nuclear Generating Stations is increasingly important. Defect detection and sizing, especially in defect prone areas such as the tubesheet, support plates and U-bend regions, are required to assess the fitness-for-service of the steam generators. Information about defect morphology is required to address operational integrity issues, i.e., risk of tube rupture, number of tubes at risk, consequential leakage. A major challenge continues to be the detection and sizing of circumferential cracks. Utilities around the world have experienced this type of tube failure. Conventional in-service inspection, performed with eddy current bobbin probes, is ineffectual in detecting circumferential cracks in tubing. It has been demonstrated in CANDU steam generators, with deformation, magnetite and copper deposits that multi-channel probes with transmit-receive eddy current coils are superior to those using surface impedance coils. Transmit-receive probes have strong directional properties, permitting probe optimization according to crack orientation. They are less sensitive to lift-off noise and magnetite deposits and possess good discrimination to internal defects. A single pass C3 array transmit-receive probe developed by AECL can detect and size circumferential stress corrosion cracks as shallow as 40% through-wall. Since its first trial in 1992, it has been used routinely for steam generator in-service inspection of four CANDU plants, preventing unscheduled shutdowns due to leaking steam generator tubes. More recently, a need has surfaced for simultaneous detection of both circumferential and axial cracks. The C5 probe was designed to address this concern. It combines transmit-receive array probe technology for equal sensitivity to axial and circumferential cracks with a bobbin probe for historical reference. This paper will discuss the operating principles of transmit-receive probes, along with inspection results.

  15. HYDROGEN VACANCY INTERACTION IN TUNGSTEN

    NARCIS (Netherlands)

    FRANSENS, [No Value; ELKERIEM, MSA; PLEITER, F

    1991-01-01

    Hydrogen-vacancy interaction in tungsten was investigated by means of the perturbed angular correlation technique, using the isotope In-111 as a probe. Hydrogen trapping at an In-111-vacancy cluster manifests itself as a change of the local electric field gradient, which gives rise to an observable

  16. Study of energy transfer from capping agents to intrinsic vacancies/defects in passivated ZnS nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    Sharma, Manoj, E-mail: manojnarad@gmail.co [Thapar University, School of Physics and Materials Science (India); Kumar, Sunil, E-mail: sunilkumar32@gmail.co [Maharishi Markandeshwar University, Department of Physics (India); Pandey, O. P. [Thapar University, School of Physics and Materials Science (India)

    2010-09-15

    The study of energy transfer mechanism from different capping agents to intrinsic luminescent vacancy centres of zinc sulphide (ZnS) has been reported in the present work. Nanoparticles of capped and uncapped ZnS are prepared by co-precipitation reaction. These nanoparticles are sterically stabilized using organic polymers-poly vinyl pyrrolidone, 2-mercaptoethanol and thioglycerol. Monodispersed nanoparticles were observed under TEM for both capped and uncapped ZnS nanopowders. However, for uncapped ZnS nanopowders, tendency for formation of nanorod like structure exists. Size of ZnS crystallites was calculated from X-ray diffraction pattern. The primary crystallite size estimated from X-ray diffraction pattern is 1.95-2.20 nm for capped nanostructures and 2.2 nm for uncapped nanostructures. FTIR spectra were conducted to confirm capping. Zeta potential measurements have been done to check the stability of dispersed nanoparticles. Band gap measurement was done by UV-visible spectrophotometer. Excitation and emission spectra are also performed in order to compare optical properties in various samples. Increase in emission intensity and band gap has been observed by adding different capping agents in comparison to uncapped ZnS nanoparticles. The results show that in capped ZnS nanoparticles the mechanism of energy transfer from capping layer to photoluminescent vacancy centres is more pronounced.

  17. Vacancy-Induced Semiconductor-Insulator-Metal Transitions in Nonstoichiometric Nickel and Tungsten Oxides.

    Science.gov (United States)

    Wang, Qi; Puntambekar, Ajinkya; Chakrapani, Vidhya

    2016-11-09

    Metal-insulator transitions in strongly correlated oxides induced by electrochemical charging have been attributed to formation of vacancy defects. However, the role of native defects in affecting these transitions is not clear. Here, we report a new type of phase transition in p-type, nonstoichiometric nickel oxide involving a semiconductor-to-insulator-to-metal transition along with the complete reversal of conductivity from p- to n-type at room temperature induced by electrochemical charging in a Li+-containing electrolyte. Direct observation of vacancy-ion interactions using in situ near-infrared photoluminescence spectroscopy show that the transition is a result of passivation of native nickel (cationic) vacancy defects and subsequent formation of oxygen (anionic) vacancy defects driven by Li+ insertion into the lattice. Changes in the oxidation states of nickel due to defect interactions probed by X-ray photoemission spectroscopy support the above conclusions. In contrast, n-type, nonstoichiometric tungsten oxide shows only insulator-to-metal transition, which is a result of oxygen vacancy formation. The defect-property correlations shown here in these model systems can be extended to other oxides.

  18. Accuracy of cone beam computed tomography, intraoral radiography, and periodontal probing for periodontal bone defects measurement

    Directory of Open Access Journals (Sweden)

    Eskandarlo A

    2011-02-01

    Full Text Available "nBackground and Aims: Cone beam computed tomography (CBCT produces high-quality data about diagnosis and periodontal treatment. To date, there is not enough research regarding periodontal bone measurement using CBCT. The aim of this study was to compare the accuracy of CBCT in measuring periodontal defects to that of intraoral radiography and probing methods."nMaterials and Methods: Two-hundred and eighteen artificial osseous defects (buccal and lingual infrabony, interproximal, horizontal, crater, dehiscence and fenestration defects were created on 13 mandibles of dry skulls. The mandibles were put into a plexiglass box full of water to simulate soft tissue. CBCT images, radiographic images taken with parallel technique and direct measurements using a WHO periodontal probe were recorded and compared to a standard reference (digital caliper. Inter and intra observe consistencies were assessed using Intra class correlation coefficient and pearson correlation."nResults: Inter and intra observer consistencies were high for CBCT and probing methods (ICC- Intra class correlation coefficient>88%, but moderate for intraoral radiography (ICC-Intra class correlation coefficient > 54%. There were not any significant differences between observers for all techniques (P>0/05. According to paired T-test analysis, mean difference for CBCT technique (0.01 mm was lower than that for probing (0.04 mm and radiography (0.62 mm. CBCT was able to measure all kinds of lesions, but radiography could not measure defects in the buccal and lingual sites."nConclusion: All three modalities are useful for identifying periodontal defects. Compared to probing and radiography, the CBCT technique has the most accuracy in measuring periodontal defects.

  19. Oxygen vacancies at the spinel/perovskite γ-Al{sub 2}O{sub 3}/SrTiO{sub 3} heterointerface probed by resonant photoelectron spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Schuetz, Philipp; Pfaff, Florian; Zapf, Michael; Gabel, Judith; Dudy, Lenart; Berner, Goetz; Sing, Michael; Claessen, Ralph [Physikalisches Institut and Roentgen Center for Complex Material Systems (RCCM), Universitaet Wuerzburg (Germany); Chen, Yunzhong; Pryds, Nini [Department of Energy Conversion and Storage, Technical University of Denmark, Risoe (Denmark); Schlueter, Christoph; Lee, Tien-Lin [Diamond Light Source Ltd., Harwell Science and Innovation Campus, Didcot (United Kingdom)

    2016-07-01

    The spinel/perovskite heterointerface between the band insulators γ-Al{sub 2}O{sub 3} and SrTiO{sub 3} hosts a two-dimensional electron system (2DES) with exceptionally high electron mobility. Soft x-ray resonant photoelectron spectroscopy at the Ti L absorption edge is used to probe the Ti 3d derived interface states. Marked differences in the resonance behavior are found for the SrTiO{sub 3} valence band and the different interface states, which are observed in the band gap of SrTiO{sub 3}. A comparison to X-ray absorption spectra of Ti 3d{sup 0} and Ti 3d{sup 1} systems reveals the presence of different types of electronic states with Ti 3d character, i.e., oxygen vacancy induced, trapped in-gap states and itinerant states contributing to the 2DES. Exposure to low doses of oxygen during irradiation allows for the reversible manipulation of the oxygen stoichiometry, thus revealing the presence of an oxygen vacancy-induced state, which is characteristic for this spinel/perovskite interface.

  20. Effect of growth polarity on vacancy defect and impurity incorporation in dislocation-free GaN

    NARCIS (Netherlands)

    Tuomisto, F.; Saarinen, K.; Lucznik, B.; Grzegory, I.; Teisseyre, H.; Suski, T.; Porowski, S.; Hageman, P.R.; Likonen, J.

    2005-01-01

    We have used positron annihilation, secondary ion mass spectrometry, and photoluminescence to study the point defects in GaN grown by hydride vapor phase epitaxy (HVPE) on GaN bulk crystals. The results show that N polar growth incorporates many more donor and acceptor type impurities and also Ga

  1. Defect Tolerance to Intolerance in the Vacancy-Ordered Double Perovskite Semiconductors Cs 2 SnI 6 and Cs 2 TeI 6

    Energy Technology Data Exchange (ETDEWEB)

    Maughan, Annalise E.; Ganose, Alex M.; Bordelon, Mitchell M.; Miller, Elisa M.; Scanlon, David O.; Neilson, James R.

    2016-07-13

    Vacancy-ordered double perovskites of the general formula, A2BX6, are a family of perovskite derivatives composed of a face-centered lattice of nearly isolated [BX6] units with A-site cations occupying the cuboctahedral voids. Despite the presence of isolated octahedral units, the close-packed iodide lattice provides significant electronic dispersion, such that Cs2SnI6 has recently been explored for applications in photovoltaic devices. To elucidate the structure-property relationships of these materials, we have synthesized the solid solution Cs2Sn1-xTexI6. However, even though tellurium substitution increases electronic dispersion via closer I-I contact distances, the substitution experimentally yields insulating behavior from a significant decrease in carrier concentration and mobility. Density functional calculations of native defects in Cs2SnI6 reveal that iodine vacancies exhibit a low enthalpy of formation and the defect energy level is a shallow donor to the conduction band, rendering the material tolerant to these defect states. The increased covalency of Te-I bonding renders the formation of iodine vacancy states unfavorable, and is responsible for the reduction in conductivity upon Te substitution. Additionally, Cs2TeI6 is intolerant to the formation of these defects, as the defect level occurs deep within the band gap and thus localizes potential mobile charge carriers. In these vacancy-ordered double perovskites, the close-packed lattice of iodine provides significant electronic dispersion, while the interaction of the B- and X-site ions dictates the properties as they pertain to electronic structure and defect tolerance. This simplified perspective -- based on extensive experimental and theoretical analysis -- provides a platform from which to understand structure-property relationships in functional perovskite halides.

  2. ANALYSIS OF SURFACE DEFECTS OF ALUMINUM AND ITS ALLOYS WITH A SCANNING KELVIN PROBE

    Directory of Open Access Journals (Sweden)

    A. K. Tyavlovsky

    2017-01-01

    Full Text Available Currently, the use of probe electrometry in non-destructive testing is constrained by the complexity of measurement results interpretation. An output signal of electrometric probe depends on a number of physical and chemical parameters of surface including chemical composition variations, stresses, dislocations, crystallographic orientation of a surface, etc. The study aims to the use of probe electrometry methods for nondestructive testing and analysis of precision metal surfaces’ defects after different treatment or processing.Control of surface defects of aluminum and its alloys was performed with a scanning Kelvin probe technique. The results of scanning were plotted in a form of contact potential difference (CPD distribution map. Additionally, a histogram of CPD values distribution and statistical characteristics including the expectation of CPD mean value and histogram half-width were calculated either for the whole distribution or for each individual mode in a case of multimodal distribution.The spatial CPD distribution of A99 aluminum and AMG-2 alloy surfaces after electrochemical polishing and diamond finishing was studied. An additional study was held for AMG-2 surface after the formation of 30 microns thick specific nanostructured alumina oxide surface layer. Higher quality surfaces have characterized as more homogeneous distribution of the physical properties (at half-width distribution histogram. Surfaces with higher mechanical strength and overall better mechanical properties found to have lower CPD values that correspond to higher electron work function and surface energy. The presence of the second mode in the CPD distribution histogram indicates the significant proportion of defect areas on the sample surface.Analysis of visualized CPD distribution maps using defined criteria allows detecting and characterizing such defects as residual stress areas, areas with reduced microhardness, surface contamination spots, corrosion

  3. Electrical and mechanical tuning of a silicon vacancy defect in SiC for quantum information technology

    Science.gov (United States)

    Soykal, Oney O.; Reinecke, Thomas L.

    We develop coherent control via Stark effect over the optical transition energies of silicon monovacancy deep center in hexagonal silicon carbide. We show that this defect's unique asymmetry properties of its piezoelectric tensor and Kramer's degenerate high-spin ground/excited state configurations can be used to create new possibilities in quantum information technology ranging from photonic networks to quantum key distribution. We also give examples of its qubit implementations via precise electric field control. This work was supported in part by ONR and by the Office of Secretary of Defense, Quantum Science and Engineering Program.

  4. Effects of laser-induced heating on nitrogen-vacancy centers and single-nitrogen defects in diamond

    Science.gov (United States)

    Szczuka, Conrad; Drake, Melanie; Reimer, Jeffrey A.

    2017-10-01

    We investigate the effects of laser-induced heating of NV- and P1 defects in diamonds by X-band CW EPR spectroscopy, with particular attention to temperature effects on the zero field splitting and electron polarization. A 532 nm laser with intensities of 7-36 mW mm-2 is sufficient to heat diamond samples from room temperature to 313-372 K in our experimental setup. The temperature effects on the determined NV- zero-field splittings are consistent with previously observed non-optical heating experiments. Electron spin polarization of the NV- defects were observed to increase, then saturate, with increasing laser light intensities up to 36 mW mm-2 after accounting for heating effects. We observe that EPR signal intensities from P1 centers do not follow a Boltzmann trend with laser-induced sample heating. These findings have bearing on the design of diamond-based polarization devices and magnetometry applications.

  5. Stress release and defect occurrence in V1-xFe x films upon hydrogen loading: H-induced superabundant vacancies, movement and creation of dislocations

    KAUST Repository

    Gemma, Ryota

    2014-04-01

    Hydrogen-induced elastic/plastic deformation was studied in V 1-xFex (x = 0.02-0.08) films with thicknesses between 10 and 400 nm and prepared at different temperatures. The combination of several in situ techniques such as X-ray diffraction, acoustic emission, electromotive force and substrate curvature techniques allows sensitive studies of defects generated in these thin films. As well as conventional out-of-plane linear elastic film expansion and in-plane compressive stress increase during hydrogen absorption, the investigations uncovered new details: as soon as hydrogen predominately solved in interstitial lattice sites, discrete stress relaxation (DSR) events were detected, after which the film continued to behave in a linear elastic manner. DSRs were interpreted by uncorrelated movement of pre-existing dislocations. Particularly in the case of films deposited at higher temperatures, in-plane tensile stress was found at very small H concentrations of less than 0.005 H/V. Upon further H uptake, this turned into compressive stress. However, this stress increase differed from theoretical predictions. This behavior is explained by the generation of superabundant vacancies. Dislocation emission and plastic deformation are linked to the formation of the hydride phase in the V1-xFex films. © 2013 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

  6. Bremsstrahlung-induced highly penetrating probes for nondestructive assay and defect analysis

    CERN Document Server

    Selim, F A; Harmon, J F; Kwofie, J; Spaulding, R; Erickson, G; Roney, T

    2002-01-01

    Nondestructive assay and defect analysis probes based on bremsstrahlung-induced processes have been developed to identify elements and probe defects in large volume samples. Bremsstrahlung beams from (electron accelerators) with end-point energies both above and below neutron emission threshold have been used. Below neutron emission threshold these beams (from 6 MeV small pulsed linacs), which exhibit high penetration, create positrons via pair production inside the material and produce X-ray fluorescence (XRF) radiation. Chemical assays of heavy elements in thick samples up to 10 g/cm sup 2 thick are provided by energy dispersive XRF measurements. The pair-produced positrons annihilate within the material, thereby emitting 511 keV gamma radiation. Doppler broadening spectroscopy of the 511 keV radiation can be performed to characterize the material and measure defects in samples of any desired thickness. This technique has successfully measured induced strain due to tensile stress in steel samples of 0.64 cm...

  7. Implantation-caused open volume defects in Ge after flash lamp annealing (FLA) probed by slow positron implantation spectroscopy (SPIS)

    Science.gov (United States)

    Anwand, W.; Skorupa, W.; Schumann, Th.; Posselt, M.; Schmidt, B.; Grötzschel, R.; Brauer, G.

    2008-10-01

    B + and P + ions were implanted into Ge wafers covered with a pre-amorphised surface layer of 150 nm. After this, flash lamp annealing (FLA) in Ar atmosphere was used as post-implantation heat treatment. Radiation with Xenon flash lamps, having a spectrum in the visible range of light and a pulse length of 3 ms or 20 ms, allowed an ultra-short heating up of the near surface region. In this way, a modification of the structure of the as-implanted amorphous Ge layer was possible. Depth profiles of defects, especially those of the vacancy-type, were investigated by slow positron implantation spectroscopy (SPIS) before and after FLA. It was found that the remaining vacancy-type defect structure depends on the parameters of the process of heat treatment, and that these defects could not be completely removed by FLA. Results are compared with such from SRIM 2006 calculations (stopping and range of ions in matter) and Rutherford backscattering spectrometry (RBS).

  8. Point defects introduced by InN alloying into In{sub x}Ga{sub 1-x}N probed using a monoenergetic positron beam

    Energy Technology Data Exchange (ETDEWEB)

    Uedono, A. [Division of Applied Physics, Faculty of Pure and Applied Science, University of Tsukuba, Tsukuba, Ibaraki 305-8573 (Japan); Tsutsui, T.; Watanabe, T.; Kimura, S.; Zhang, Y. [Graduate School of Pure and Applied Sciences, University of Tsukuba, Tsukuba, Ibaraki 305-8573 (Japan); Lozac' h, M. [Graduate School of Pure and Applied Sciences, University of Tsukuba, Tsukuba, Ibaraki 305-8573 (Japan); National Institute for Materials Science, Tsukuba, Ibaraki 305-0044 (Japan); Sang, L. W.; Sumiya, M. [National Institute for Materials Science, Tsukuba, Ibaraki 305-0044 (Japan); Ishibashi, S. [Nanosystem Research Institute (NRI) ' RICS,' National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba, Ibaraki 305-8568 (Japan)

    2013-03-28

    Native defects in In{sub x}Ga{sub 1-x}N (x = 0.06-0.14) grown by metal organic chemical vapor deposition were studied using a monoenergetic positron beam. Measurements of Doppler broadening spectra of the annihilation radiation as a function of incident positron energy for In{sub x}Ga{sub 1-x}N showed that vacancy-type defects were introduced with increasing InN composition, and the major defect species was identified as complexes between a cation vacancy and a nitrogen vacancy. The concentration of the divacancy, however, was found to be suppressed by Mg doping. The momentum distribution of electrons at the In{sub x}Ga{sub 1-x}N/GaN interface was close to that in defect-free GaN or In{sub x}Ga{sub 1-x}N, which was attributed to localization of positrons at the interface due to the built-in electric field, and to suppression of positron trapping by vacancy-type defects. We have also shown that the diffusion property of positrons is sensitive to an electric field near the In{sub x}Ga{sub 1-x}N/GaN interface.

  9. HYDROGEN VACANCY INTERACTION IN MOLYBDENUM

    NARCIS (Netherlands)

    Abd El Keriem, M.S.; van der Werf, D.P.; Pleiter, F

    1993-01-01

    Vacancy-hydrogen interaction in molybdenum was investigated by means of the perturbed angular correlation technique, using the isotope In-111 as a probe. The complex InV2 turned out to trap up to two hydrogen atoms: trapping of a single hydrogen atom gives rise to a decrease of the quadrupole

  10. Spin polarization induced by optical and microwave resonance radiation in a Si Vacancy in SiC: a promising subject for the spectroscopy of single defects

    NARCIS (Netherlands)

    Baranov, P.G.; Bundakova, A.P.; Borovykh, I.V.; Orlinskii, S.B.; Zondervan, R.; Schmidt, J.

    2007-01-01

    Depending on the temperature, crystal polytype, and crystal position, two opposite schemes have been observed for the optical alignment of the populations of spin sublevels in the ground state of a Si vacancy in SiC upon irradiation with unpolarized light at frequencies of zero-phonon lines. A giant

  11. Anisotropic behavior and inhomogeneity of atomic local densities of states in graphene with vacancy groups

    Directory of Open Access Journals (Sweden)

    V.V. Eremenko

    2016-06-01

    Full Text Available The electron local density of states (LDOS are calculated for graphene with isolated vacancies, divacancies and vacancy group of four nearest-neighbor vacancies. A strong anisotropy of behavior of LDOS near Fermi level is demonstrated for atoms near defect. Effect of next-to-nearest neighbor interaction on the properties of graphene with vacancies is established.

  12. Direct imaging of defect formation in strained organic flexible electronics by Scanning Kelvin Probe Microscopy.

    Science.gov (United States)

    Cramer, Tobias; Travaglini, Lorenzo; Lai, Stefano; Patruno, Luca; de Miranda, Stefano; Bonfiglio, Annalisa; Cosseddu, Piero; Fraboni, Beatrice

    2016-12-02

    The development of new materials and devices for flexible electronics depends crucially on the understanding of how strain affects electronic material properties at the nano-scale. Scanning Kelvin-Probe Microscopy (SKPM) is a unique technique for nanoelectronic investigations as it combines non-invasive measurement of surface topography and surface electrical potential. Here we show that SKPM in non-contact mode is feasible on deformed flexible samples and allows to identify strain induced electronic defects. As an example we apply the technique to investigate the strain response of organic thin film transistors containing TIPS-pentacene patterned on polymer foils. Controlled surface strain is induced in the semiconducting layer by bending the transistor substrate. The amount of local strain is quantified by a mathematical model describing the bending mechanics. We find that the step-wise reduction of device performance at critical bending radii is caused by the formation of nano-cracks in the microcrystal morphology of the TIPS-pentacene film. The cracks are easily identified due to the abrupt variation in SKPM surface potential caused by a local increase in resistance. Importantly, the strong surface adhesion of microcrystals to the elastic dielectric allows to maintain a conductive path also after fracture thus providing the opportunity to attenuate strain effects.

  13. Oxygen vacancy clusters on ceria: Decisive role of cerium f electrons

    Science.gov (United States)

    Zhang, Changjun; Michaelides, Angelos; King, David A.; Jenkins, Stephen J.

    2009-02-01

    Defects such as oxygen vacancies dominate the electronic and chemical properties of ceria. However, fundamental understanding of such defects, especially clusters of vacancies, is sparse. In this work, we use density-functional theory with the addition of the Hubbard U term to investigate various oxygen vacancies, including the vacancy monomer, dimer, trimer, and tetramer, in which subsurface vacancies can also be involved. We show that the individual surface and subsurface vacancies have very similar stabilities; the vacancy dimer consisting of two surface vacancies, which is not reported experimentally, is stable in theory; between the two vacancy trimers observed in experiments, the triangular surface vacancy cluster is more stable than the double linear surface vacancy cluster containing a subsurface vacancy, which agrees with some experiments but disagrees with some others; and the linear vacancy tetramer emerges as the most stable among the possible tetramers containing subsurface vacancies, although it is less stable than those containing no subsurface vacancies. These findings are rationalized in terms of the electronic change upon the removal of oxygen, namely, the localization of resulting excess electrons on Cef orbitals. We identify a correlation between the energy levels of the occupied f states of reduced Ce ions and their coordination numbers, which proves pivotal in interpreting formation energy and stability of various vacancies. Comparisons are made with experiments and apparent discrepancies are discussed. Results for gold adsorption on the vacancy clusters are presented, and the implications these have in catalysis are briefly discussed.

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

    National Research Council Canada - National Science Library

    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...

  15. Probing the relationship between silicalite-1 defects and polyol adsorption properties.

    Science.gov (United States)

    Mallon, Elizabeth E; Jeon, Mi Young; Navarro, Marta; Bhan, Aditya; Tsapatsis, Michael

    2013-06-04

    The relationship between polyol adsorption affinity and silanol defect density was investigated through the development of vapor and aqueous adsorption isotherms on silicalite-1 materials which vary in structural and surface properties. Silicalite-1 crystals prepared through alkaline synthesis, alkaline synthesis with steaming post-treatment, and fluoride synthesis routes were confirmed as crystalline mordenite framework inverted (MFI) by SEM and XRD and were shown to contain ~8.5-0 silanol defects per unit cell by (29)Si MAS, (1)H MAS, and (1)H-(29)Si CPMAS NMR. A hysteresis in the Ar 87 K adsorption isotherm at 10(-3)P/P0 evolved with a decrease in silanol defects, and, through features in the XRD and (29)Si MAS NMR spectra, it is postulated that the hysteresis is the result of an orthorhombic-monoclinic symmetry shift with decreasing silanol defect density. Gravimetric and aqueous solution measurements reveal that propylene glycol adsorption at 333 K is promoted by silanol defects, with a maximum 20-fold increase observed for aqueous adsorption at ~10(-3) g/mL with an increase from ~0 to 8.5 silanols per unit cell. A comparison of vapor and aqueous propylene glycol adsorption isotherms on defect-free silicalite-1 at 333 K, both of which exhibit the Type-V character, indicates that water enhances adsorption by a factor of ~2 in the Henry's Law regime. Henry's constants for aqueous C2-C4 polyol adsorption (concentrations below 0.004 g/mL) at 298 K are shown to have a linear dependence on the silanol defect density, demonstrating that these molecules preferentially adsorb at silanol defects at dilute concentrations. This systematic study of polyol adsorption on silicalite-1 materials highlights the critical role of defects on adsorption of hydrophilic molecules and clearly details the effects of coadsorption of water, which can guide the selection of zeolites for separation of biomass-derived oxygenates.

  16. Theoretical study of the role of metallic contacts in probing transport features of pure and defected graphene nanoribbons

    Directory of Open Access Journals (Sweden)

    La Magna Antonino

    2011-01-01

    Full Text Available Abstract Understanding the roles of disorder and metal/graphene interface on the electronic and transport properties of graphene-based systems is crucial for a consistent analysis of the data deriving from experimental measurements. The present work is devoted to the detailed study of graphene nanoribbon systems by means of self-consistent quantum transport calculations. The computational formalism is based on a coupled Schrödinger/Poisson approach that respects both chemistry and electrostatics, applied to pure/defected graphene nanoribbons (ideally or end-contacted by various fcc metals. We theoretically characterize the formation of metal-graphene junctions as well as the effects of backscattering due to the presence of vacancies and impurities. Our results evidence that disorder can infer significant alterations on the conduction process, giving rise to mobility gaps in the conductance distribution. Moreover, we show the importance of metal-graphene coupling that gives rise to doping-related phenomena and a degradation of conductance quantization characteristics.

  17. Ab initio analysis of a vacancy and a self-interstitial near single crystal silicon surfaces: Implications for intrinsic point defect incorporation during crystal growth from a melt

    Energy Technology Data Exchange (ETDEWEB)

    Kamiyama, Eiji; Sueoka, Koji [Department of Communication Engineering, Okayama Prefectural University, 111 Kuboki, Soja, Okayama 719-1197 (Japan); Vanhellemont, Jan [Department of Solid State Sciences, Ghent University, Krijgslaan 281-S1, Gent 9000 (Belgium)

    2012-10-15

    The microscopic model of the Si (001) crystal surface was investigated by first principles calculations to clarify the behavior of intrinsic point defects near crystal surfaces. A c(4 x 2) structure model was used to describe the crystal surface in contact with vacuum. The calculations show lower formation energy near the surface and the existence of formation energy differences between the surface and the bulk for both types of intrinsic point defects. The tetrahedral (T)-site and the dumbbell (DB)-site, in which a Si atom is captured from the surface and forms a self-interstitial, are found as stable sites near the third atomic layer. The T-site has a barrier of 0.48 eV, whereas the DB-site has no barrier for the interstitial to penetrate into the crystal from the vacuum. Si atoms in a melt can migrate and reach at the third layer during crystal growth when bulk diffusion coefficient is used. Therefore, the melt/solid interface is always a source of intrinsic point defects. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  18. An Eddy Current Testing Platform System for Pipe Defect Inspection Based on an Optimized Eddy Current Technique Probe Design.

    Science.gov (United States)

    Rifai, Damhuji; Abdalla, Ahmed N; Razali, Ramdan; Ali, Kharudin; Faraj, Moneer A

    2017-03-13

    The use of the eddy current technique (ECT) for the non-destructive testing of conducting materials has become increasingly important in the past few years. The use of the non-destructive ECT plays a key role in the ensuring the safety and integrity of the large industrial structures such as oil and gas pipelines. This paper introduce a novel ECT probe design integrated with the distributed ECT inspection system (DSECT) use for crack inspection on inner ferromagnetic pipes. The system consists of an array of giant magneto-resistive (GMR) sensors, a pneumatic system, a rotating magnetic field excitation source and a host PC acting as the data analysis center. Probe design parameters, namely probe diameter, an excitation coil and the number of GMR sensors in the array sensor is optimized using numerical optimization based on the desirability approach. The main benefits of DSECT can be seen in terms of its modularity and flexibility for the use of different types of magnetic transducers/sensors, and signals of a different nature with either digital or analog outputs, making it suited for the ECT probe design using an array of GMR magnetic sensors. A real-time application of the DSECT distributed system for ECT inspection can be exploited for the inspection of 70 mm carbon steel pipe. In order to predict the axial and circumference defect detection, a mathematical model is developed based on the technique known as response surface methodology (RSM). The inspection results of a carbon steel pipe sample with artificial defects indicate that the system design is highly efficient.

  19. Effects of oxygen vacancies on polarization stability of barium titanate

    Science.gov (United States)

    Wang, Jun; Shen, YaoGen; Song, Fan; Ke, FuJiu; Bai, YiLong; Lu, ChunSheng

    2016-03-01

    Oxygen vacancy, a kind of native point defects in ferroelectric ceramics, usually causes an increase of the dielectric loss. Based on experimental observations, it is believed that all of the oxygen vacancies are an unfavorable factor for energy saving. By using molecular dynamics simulations, we show that the increase of coercive and saturated electric fields is due to the difficulty to switch local polarization near an oxygen vacancy, and so that a ferroelectric device has to sustain the rising consumption of energy. The simulation results also uncover how oxygen vacancies influence ferroelectric properties.

  20. Controlling vacancies in chalcogenides as energy harvesting materials

    NARCIS (Netherlands)

    Li, Guowei

    2016-01-01

    Recent years witnessed fruitful results on tailoring properties and application performance, especially in the field of clean energy storage and harvesting materials. Defects, especially elemental vacancies, exist universally and are inevitable in materials. Due to the difficulties to precisely map

  1. Vacancy Concentration in Ice

    DEFF Research Database (Denmark)

    Mogensen, O. E.; Eldrup, Morten Mostgaard

    1977-01-01

    Based on the diffusion constant for self-diffusion in ice, which is believed to take place by a vacancy mechanism, we estimate the relative vacancy concentration near the melting point to be at least ∼ 10−6, i.e. much higher than previous estimates of about 10−10.......Based on the diffusion constant for self-diffusion in ice, which is believed to take place by a vacancy mechanism, we estimate the relative vacancy concentration near the melting point to be at least ∼ 10−6, i.e. much higher than previous estimates of about 10−10....

  2. Vacancy complexes induce long-range ferromagnetism in GaN

    KAUST Repository

    Zhang, Zhenkui

    2014-11-14

    By means of density functional theory, we argue that ferromagnetism in GaN can be induced by vacancy complexes. Spin polarization originates from the charge compensation between neutral N and Ga vacancies. Defect formation energy calculations predict that a vacancy complex of two positively charged N vacancies and one doubly negative Ga vacancy is likely to form. This defect complex induces a net moment of 1 μB, which is localized around the negative Ga center and exhibits pronounced in-plane ferromagnetic coupling. In contrast to simple Ga vacancy induced ferromagnetism, the proposed picture is in line with the fact that N vacancies have a low formation energy. Formation energies indicate mutual stabilization of the intrinsic defects in GaN.

  3. Using a spherical crystallite model with vacancies to relate local atomic structure to irradiation defects in ZrC and ZrN

    Energy Technology Data Exchange (ETDEWEB)

    Olive, Daniel T.; Ganegoda, Hasitha [Department of Physics, Illinois Institute of Technology, Chicago, IL 60616 (United States); Allen, Todd [Department of Engineering Physics, University of Wisconsin-Madison, WI 53706 (United States); Yang, Yong [Nuclear Engineering Program, University of Florida, Gainsville, FL 32611 (United States); Dickerson, Clayton [Material Science Program, University of Wisconsin-Madison, WI 53706 (United States); Terry, Jeff, E-mail: terryj@iit.edu [Department of Physics, Illinois Institute of Technology, Chicago, IL 60616 (United States)

    2016-07-15

    Zirconium carbide and zirconium nitride are candidate materials for new fuel applications due to several favorable physicochemical properties. ZrC and ZrN samples were irradiated at the Advanced Test Reactor National Scientific User Facility with neutrons at 800 °C to a dose of 1 dpa. Structural examinations have been made of the ZrC samples using high resolution transmission electron microscopy, and the findings compared with a previous study of ZrC irradiated with protons at 800 °C. The use of X-ray absorption fine structure spectroscopy (XAFS) to characterize the radiation damage was also explored including a model based on spherical crystallites that can be used to relate EXAFS measurements to microscopy observations. A loss of coordination at more distant coordination shells was observed for both ZrC and ZrN, and a model using small spherical crystallites suggested this technique can be used to study dislocation densities in future studies of irradiated materials. - Highlights: • ZrC and ZrN were irradiated at the ATR NSUF reactor to 1 dpa at 800 °C. • Dislocation loop size and density determined with TEM. • Defects in ZrC are similar to proton irradiated ZrC under similar conditions. • EXAFS modeling of radiation damage using a spherical crystallite model.

  4. A Review of the Application of Rate Theory to Simulate Vacancy Cluster Formation and Interstitial Defect Formation in Reactor Pressure Vessel Steel

    Directory of Open Access Journals (Sweden)

    Fallon Laliberte

    2015-10-01

    Full Text Available The beltline region of the reactor pressure vessel (RPV is subject to an extreme radiation, temperature, and pressure environment over several decades of operation; therefore it is necessary to understand the mechanisms through which radiation damage occurs and how it affects the mechanical and chemical properties of the RPV steel. Chemical rate theory is a mean field rate theory simulation model which applies chemistry to the evaluation of irradiation-induced embrittlement. It presents one method of analysis that may be coupled to other distinct methods, in order to analyze defect formation, ultimately providing useful information on strength, ductility, toughness and dimensional stability changes for effects such as embrittlement, reduction in ductility and toughness, void swelling, hardening, irradiation creep, stress corrosion cracking, etc. over time as materials are subjected to reactor operational irradiation. This paper serves as a brief review of rate theory fundamentals and presents several examples of research that exemplify the application and importance of rate theory in examining the effects of radiation damage on RPV steel.

  5. Computer experiment studies on mechanisms for irradiation induced defect production and annealing processes. Final report

    Energy Technology Data Exchange (ETDEWEB)

    Beeler, J.R. Jr.; Beeler, M.F.

    1979-06-01

    This research is based on pair potentials used in the Brookhaven work. It extends their use in defect production simulations to the 5 MeV range and characterizes the short term annealing of the primary defect states. Defect properties and interactions are studied. Defect interactions include carbon, helium, and misfit metallic substitutional impurity interactions with vacancy and interstitial defects as well as vacancy-vacancy, interstitial-interstitial and vacancy-interstitial interactions. (FS)

  6. Probing Interface Defects in Top-Gated MoS2 Transistors with Impedance Spectroscopy.

    Science.gov (United States)

    Zhao, Peng; Azcatl, Angelica; Gomeniuk, Yuri Y; Bolshakov, Pavel; Schmidt, Michael; McDonnell, Stephen J; Hinkle, Christopher L; Hurley, Paul K; Wallace, Robert M; Young, Chadwin D

    2017-07-19

    The electronic properties of the HfO2/MoS2 interface were investigated using multifrequency capacitance-voltage (C-V) and current-voltage characterization of top-gated MoS2 metal-oxide-semiconductor field effect transistors (MOSFETs). The analysis was performed on few layer (5-10) MoS2 MOSFETs fabricated using photolithographic patterning with 13 and 8 nm HfO2 gate oxide layers formed by atomic layer deposition after in-situ UV-O3 surface functionalization. The impedance response of the HfO2/MoS2 gate stack indicates the existence of specific defects at the interface, which exhibited either a frequency-dependent distortion similar to conventional Si MOSFETs with unpassivated silicon dangling bonds or a frequency dispersion over the entire voltage range corresponding to depletion of the HfO2/MoS2 surface, consistent with interface traps distributed over a range of energy levels. The interface defects density (Dit) was extracted from the C-V responses by the high-low frequency and the multiple-frequency extraction methods, where a Dit peak value of 1.2 × 10(13) cm(-2) eV(-1) was extracted for a device (7-layer MoS2 and 13 nm HfO2) exhibiting a behavior approximating to a single trap response. The MoS2 MOSFET with 4-layer MoS2 and 8 nm HfO2 gave Dit values ranging from 2 × 10(11) to 2 × 10(13) cm(-2) eV(-1) across the energy range corresponding to depletion near the HfO2/MoS2 interface. The gate current was below 10(-7) A/cm(2) across the full bias sweep for both samples indicating continuous HfO2 films resulting from the combined UV ozone and HfO2 deposition process. The results demonstrated that impedance spectroscopy applied to relatively simple top-gated transistor test structures provides an approach to investigate electrically active defects at the HfO2/MoS2 interface and should be applicable to alternative TMD materials, surface treatments, and gate oxides as an interface defect metrology tool in the development of TMD-based MOSFETs.

  7. Persistence of strong and switchable ferroelectricity despite vacancies

    Science.gov (United States)

    Raeliarijaona, Aldo; Fu, Huaxiang

    2017-01-01

    Vacancies play a pivotal role in affecting ferroelectric polarization and switching properties, and there is a possibility that ferroelectricity may be utterly eliminated when defects render the system metallic. However, sufficient quantitative understandings of the subject have been lacking for decades due to the fact that vacancies in ferroelectrics are often charged and polarization in charged systems is not translationally invariant. Here we perform first-principles studies to investigate the influence of vacancies on ferroelectric polarization and polarization switching in prototypical BaTiO3 of tetragonal symmetry. We demonstrate using the modern theory of polarization that, in contrast to common wisdom, defective BaTiO3 with a large concentration of vacancies (or , or ) possesses a strong nonzero electric polarization. Breaking of Ti-O bonds is found to have little effect on the magnitude of polarization, which is striking. Furthermore, a previously unrecognized microscopic mechanism, which is particularly important when vacancies are present, is proposed for polarization switching. The mechanism immediately reveals that (i) the switching barrier in the presence of is small with ΔE = 8.3 meV per bulk formula cell, and the polarization is thus switchable even when vacancies exist; (ii) The local environment of vacancy is surprisingly insignificant in polarization switching. These results provide profound new knowledge and will stimulate more theoretical and experimental interest on defect physics in FEs.

  8. Electronic and magnetic properties of graphene, silicene and germanene with varying vacancy concentration

    Directory of Open Access Journals (Sweden)

    Muhammad Ali

    2017-04-01

    Full Text Available The experimental realization of two-dimensional materials such as graphene, silicene and germanene has attracted incredible interest ranging from understanding their physical properties to device applications. During the fabrication and processing of these two-dimensional materials, structural defects such as vacancies may be produced. In this work we have systemically investigated the formation energies, electronic and magnetic properties of graphene, silicene and germanene with vacancies in the framework of spin polarized density functional theory. It is found that the magnetic moment of graphene and silicene with vacancies decreases with the increase in the concentration of vacancies. However, germanene remains non-magnetic irrespective of the vacancy concentration. Low-buckled silicene and germanene with vacancies may possess remarkable band gaps, in contrast to planar graphene with vacancies. With the formation of vacancies silicene and germanene demonstrate a transition from semimetal to semiconductor, while graphene turns to be metallic.

  9. Positron-annihilation spectroscopy of defects in metals: an assessment

    Energy Technology Data Exchange (ETDEWEB)

    Siegel, R.W.

    1982-06-01

    Positron annihilation spectroscopy (PAS) has made significant contributions to our knowledge regarding lattice defects in metals in two areas: (i) the determination of atomic defect properties, particularly those of monovacancies, and (ii) the monitoring and characterization of vacancy-like microstructure development during post-irradiation of post-quench annealing. The application of PAS to the study of defects in metals is selectively reviewed and critically assessed within the context of other available techniques for such investigations. Possibilities for using the positron as a localized probe of the structure of atomic defects are discussed. Finally, the present status and future potential of PAS as a tool for the study of defects in metals are considered relative to other available techniques. 92 references, 20 figures.

  10. Vacancy-indium clusters in implanted germanium

    KAUST Repository

    Chroneos, Alexander I.

    2010-04-01

    Secondary ion mass spectroscopy measurements of heavily indium doped germanium samples revealed that a significant proportion of the indium dose is immobile. Using electronic structure calculations we address the possibility of indium clustering with point defects by predicting the stability of indium-vacancy clusters, InnVm. We find that the formation of large clusters is energetically favorable, which can explain the immobility of the indium ions. © 2010 Elsevier B.V. All rights reserved.

  11. Vacancy Migration and Void Formation in gamma-irradiated Ice

    DEFF Research Database (Denmark)

    Eldrup, Morten Mostgaard

    1976-01-01

    are ascribed to Ps inhibition and conversion by radiation created OH radicals. Heating above −165°C makes both effects disappear in agreement with radiation chemistry results on OH. Heating also increases the longest lifetime up to 11 nsec at −130°C. This is explained as vacancy migration leading to void...... formation. A vacancy migration energy is obtained, Em=0.34±0.07 eV, around three times higher than the previously assumed value. The advantage in this kind of study of using PAT, which are specifically sensitive to vacancy type defects, is pointed out....

  12. Electronic and optical properties of vacancy-doped WS2 monolayers

    Directory of Open Access Journals (Sweden)

    Jian-wei Wei

    2012-12-01

    Full Text Available Monolayers of tungsten disulfide doped with atomic vacancies have been investigated for the first time by density functional theory calculations. The results reveal that the atomic vacancy defects affect the electronic and optical properties of the tungsten disulfide monolayers. The strongly ionic character of the W-S bonds and the non-bonding electrons of the vacancy defects result in spin polarization near the defects. Moreover, the spin polarization of single W atomic vacancies has a larger range than for one or two S atomic vacancies. In particular, increased intensity of absorption and red shift of optical absorption are universally observed in the presence of these atomic defects, which are shown to be a fundamental factor in determining the spin transport and optical absorption of tungsten disulfide monolayers.

  13. Positron lifetime calculation for defects and defect clusters in graphite

    CERN Document Server

    Onitsuka, T; Takenaka, M; Tsukuda, N; Kuramoto, E

    2000-01-01

    Calculations of positron lifetime have been made for vacancy type defects in graphite and compared with experimental results. Defect structures were obtained in a model graphite lattice after including relaxation of whole lattice as determined by the molecular dynamics method, where the interatomic potential given by Pablo Andribet, Dominguez-Vazguez, Mari Carmen Perez-Martin, Alonso, Jimenez-Rodriguez [Nucl. Instrum. and Meth. 115 (1996) 501] was used. For the defect structures obtained via lattice relaxation positron lifetime was calculated under the so-called atomic superposition method. Positron lifetimes 204 and 222 ps were obtained for the graphite matrix and a single vacancy, respectively, which can be compared with the experimental results 208 and 233 ps. For planar vacancy clusters, e.g., vacancy loops, lifetime calculation was also made and indicated that lifetime increases with the number of vacancies in a cluster. This is consistent with the experimental result in the region of higher annealing te...

  14. Studies of defects and defect agglomerates by positron annihilation spectroscopy

    DEFF Research Database (Denmark)

    Eldrup, Morten Mostgaard; Singh, B.N.

    1997-01-01

    A brief introduction to positron annihilation spectroscopy (PAS), and in particular lo its use for defect studies in metals is given. Positrons injected into a metal may become trapped in defects such as vacancies, vacancy clusters, voids, bubbles and dislocations and subsequently annihilate from...... the trapped state iri the defect. The annihilation characteristics (e.g., the lifetime of the positron) can be measured and provide information about the nature of the defect (e.g., size, density, morphology). The technique is sensitive to both defect size (in the range from monovacancies up to cavities...

  15. Mesoscale modeling of vacancy-mediated Si segregation near an edge dislocation in Ni under irradiation

    Science.gov (United States)

    Li, Zebo; Trinkle, Dallas R.

    2017-04-01

    We use a continuum method informed by transport coefficients computed using self-consistent mean field theory to model vacancy-mediated diffusion of substitutional Si solutes in FCC Ni near an a/2 [1 1 ¯0 ] (111 ) edge dislocation. We perform two sequential simulations: first under equilibrium boundary conditions and then under irradiation. The strain field around the dislocation induces heterogeneity and anisotropy in the defect transport properties and determines the steady-state vacancy and Si distributions. At equilibrium both vacancies and Si solutes diffuse to form Cottrell atmospheres with vacancies accumulating in the compressive region above the dislocation core while Si segregates to the tensile region below the core. Irradiation raises the bulk vacancy concentration, driving vacancies to flow into the dislocation core. The out-of-equilibrium vacancy fluxes drag Si atoms towards the core, causing segregation to the compressive region, despite Si being an oversized solute in Ni.

  16. Inhomogeneous Oxygen Vacancy Distribution in Semiconductor Gas Sensors: Formation, Migration and Determination on Gas Sensing Characteristics

    OpenAIRE

    Liu, Jianqiao; Gao, Yinglin; Wu, Xu; Jin, Guohua; Zhai, Zhaoxia; Liu, Huan

    2017-01-01

    The density of oxygen vacancies in semiconductor gas sensors was often assumed to be identical throughout the grain in the numerical discussion of the gas-sensing mechanism of the devices. In contrast, the actual devices had grains with inhomogeneous distribution of oxygen vacancy under non-ideal conditions. This conflict between reality and discussion drove us to study the formation and migration of the oxygen defects in semiconductor grains. A model of the gradient-distributed oxygen vacanc...

  17. Vacancy formation in MoO3: hybrid density functional theory and photoemission experiments

    KAUST Repository

    Salawu, Omotayo Akande

    2016-09-29

    Molybdenum oxide (MoO3) is an important material that is being considered for numerous technological applications, including catalysis and electrochromism. In the present study, we apply hybrid density functional theory to investigate O and Mo vacancies in the orthorhombic phase. We determine the vacancy formation energies of different defect sites as functions of the electron chemical potential, addressing different charge states. In addition, we investigate the consequences of defects for the material properties. Ultraviolet photoemission spectroscopy is employed to study the valence band of stoichiometric and O defective MoO3. We show that O vacancies result in occupied in-gap states.

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

    Science.gov (United States)

    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.

  19. Ab initio prediction of vacancy properties in concentrated alloys : The case of fcc Cu-Ni

    NARCIS (Netherlands)

    Zhang, X.; Sluiter, M.H.F.

    2015-01-01

    Vacancy properties in concentrated alloys continue to be of great interest because nowadays ab initio supercell simulations reach a scale where even defect properties in disordered alloys appear to be within reach. We show that vacancy properties cannot generally be extracted from supercell total

  20. Effect of single vacancy on the structural, electronic structure and magnetic properties of monolayer graphyne by first-principles

    Energy Technology Data Exchange (ETDEWEB)

    Yun, Jiangni, E-mail: niniyun@nwu.edu.cn; Zhang, Yanni; Xu, Manzhang; Wang, Keyun; Zhang, Zhiyong

    2016-10-01

    The effect of single vacancy on the structural, electronic and magnetic properties of monolayer graphyne is investigated by the first-principles calculations. The calculated results reveal that single vacancy can result in the spin polarization in monolayer graphyne and the spin polarization is sensitive to local geometric structure of the vacancy. In the case of monolayer graphyne with one single vacancy at the sp{sup 2} hybridized C site, the vacancy introduces rather weakly spin-polarized, flat bands in the band gap. Due to the localization nature of the defect-induced bands, the magnetic moment is mainly localized at the vacancy site. As for the monolayer graphyne with one single vacancy at the sp hybridized C site, one defect-induced state which is highly split appears in the band gap. The spin-up band of the defect-induced state is highly dispersive and shows considerable delocalization, suggesting that the magnetic moment is dispersed around the vacancy site. The above magnetization in monolayer graphyne with one single vacancy is possibly explained in terms of the valence-bond theory. - Graphical abstract: Calculated band structure of the monolayer graphyne without (a) and with one single vacancy at Vb site (b) and at Vr site(c), respectively. Blue and red lines represent the spin-up and spin-down bands, respectively. For the sake of clarity, the band structure near the Fermi energy is also presented on the right panel. The Fermi level is set to zero on the energy scale. - Highlights: • A Jahn-Teller distortion occurs in monolayer graphyne with single vacancy. • The spin polarization is sensitive to local geometric structure of the vacancy. • Vacancy lying at sp{sup 2} hybridized C site introduces weakly spin-polarized defect bands. • A strong spin splitting occurs when the vacancy lies at sp hybridized C site. • The magnetization is explained in terms of the valence-bond theory.

  1. Positron annihilation in structural vacancies in Al-rich NiAl alloys

    Energy Technology Data Exchange (ETDEWEB)

    Morales, A.L.; Leon, L.A.; Raigoza, N.; Duque, C.A. [Instituto de Fisica, Universidad de Antioquia, Medellin (Colombia); Kuriplach, J. [Department of Low Temperature Physics, Faculty of Mathematics and Physics, Charles Univ., Prague (Czech Republic); Hou, M. [Physique des Solides Irradies et des Nanostructures, Universite Libre de Bruxelles, Brussels (Belgium)

    2007-07-01

    Positron annihilation in structural vacancies in B2 Al-rich NiAl alloys is studied theoretically. For this purpose we use the atomic superposition method combined with molecular dynamics employed for relaxations of random vacancy configurations. We found that the defect lifetime decreases with the increasing Ni vacancy concentration. Calculated positron lifetimes are discussed in terms of the 'vacancy-superstructure' effect and compared with experimental positron lifetime data available. (copyright 2007 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  2. Ab initio study of the oxygen vacancy in SrTiO3

    Science.gov (United States)

    Astala, R.; Bristowe, P. D.

    2001-09-01

    The electrical properties of SrTiO3 are strongly dependent on the oxygen vacancy concentration. We have studied the atomic and electronic properties of a single oxygen vacancy using a local spin density approximation-plane-wave pseudopotential method. The total energies, relaxed geometries, valence charge and spin densities, and densities of electron states are calculated for different charge states of the vacancy. The doubly positively charged state is found to be the most stable. With some charge states, a spin-polarized defect state is observed. Furthermore, we have evaluated the formation energy of the vacancy in the OO→VO + ½O2 process.

  3. Designing topological defects in 2D materials using scanning probe microscopy and a self-healing mechanism: a density functional-based molecular dynamics study

    Science.gov (United States)

    Popov, Igor; Đurišić, Ivana; Belić, Milivoj R.

    2017-12-01

    Engineering of materials at the atomic level is one of the most important aims of nanotechnology. The unprecedented ability of scanning probe microscopy to address individual atoms opened up the possibilities for nanomanipulation and nanolitography of surfaces and later on of two-dimensional materials. While the state-of-the-art scanning probe lithographic methods include, primarily, adsorption, desorption and repositioning of adatoms and molecules on substrates or tailoring nanoribbons by etching of trenches, the precise modification of the intrinsic atomic structure of materials is yet to be advanced. Here we introduce a new concept, scanning probe microscopy with a rotating tip, for engineering of the atomic structure of membranes based on two-dimensional materials. In order to indicate the viability of the concept, we present our theoretical research, which includes atomistic modeling, molecular dynamics simulations, Fourier analysis and electronic transport calculations. While stretching can be employed for fabrication of atomic chains only, our comprehensive molecular dynamics simulations indicate that nanomanipulation by scanning probe microscopy with a rotating tip is capable of assembling a wide range of topological defects in two-dimensional materials in a rather controllable and reproducible manner. We analyze two possibilities. In the first case the probe tip is retracted from the membrane while in the second case the tip is released beneath the membrane allowing graphene to freely relax and self-heal the pore made by the tip. The former approach with the tip rotation can be achieved experimentally by rotation of the sample, which is equivalent to rotation of the tip, whereas irradiation of the membrane by nanoclusters can be utilized for the latter approach. The latter one has the potential to yield a yet richer diversity of topological defects on account of a lesser determinacy. If successfully realized experimentally the concept proposed here could

  4. Sensing external spins with nitrogen-vacancy diamond

    Energy Technology Data Exchange (ETDEWEB)

    Grotz, Bernhard; Beck, Johannes; Neumann, Philipp; Naydenov, Boris; Reuter, Rolf; Reinhard, Friedemann; Jelezko, Fedor; Wrachtrup, Joerg [Physikalisches Institut and Research Center SCoPE, Universitaet Stuttgart, Stuttgart 70550 (Germany); Schweinfurth, David; Sarkar, Biprajit [Institut fuer Anorganische Chemie, Universitaet Stuttgart, Stuttgart 70550 (Germany); Hemmer, Philip, E-mail: prhemmer@ece.tamu.edu [Electrical and Computer Engineering, Texas A and M University, College Station, TX 77843 (United States)

    2011-05-15

    A single nitrogen-vacancy (NV) center is used to sense individual, as well as small ensembles of, electron spins placed outside the diamond lattice. Applying double electron-electron resonance techniques, we were able to observe Rabi nutations of these external spins as well as the coupling strength between the external spins and the NV sensor, via modulations and accelerated decay of the NV spin echo. Echo modulation frequencies as large as 600 kHz have been observed, being equivalent to a few nanometers distance between the NV and an unpaired electron spin. Upon surface modification, the coupling disappears, suggesting the spins to be localized at surface defects. The present study is important for understanding the properties of diamond surface spins so that their effects on NV sensors can eventually be mitigated. This would enable potential applications such as the imaging and tracking of single atoms and molecules in living cells or the use of NVs on scanning probe tips to entangle remote spins for scalable room temperature quantum computers.

  5. Sensing external spins with nitrogen-vacancy diamond

    Science.gov (United States)

    Grotz, Bernhard; Beck, Johannes; Neumann, Philipp; Naydenov, Boris; Reuter, Rolf; Reinhard, Friedemann; Jelezko, Fedor; Wrachtrup, Jörg; Schweinfurth, David; Sarkar, Biprajit; Hemmer, Philip

    2011-05-01

    A single nitrogen-vacancy (NV) center is used to sense individual, as well as small ensembles of, electron spins placed outside the diamond lattice. Applying double electron-electron resonance techniques, we were able to observe Rabi nutations of these external spins as well as the coupling strength between the external spins and the NV sensor, via modulations and accelerated decay of the NV spin echo. Echo modulation frequencies as large as 600 kHz have been observed, being equivalent to a few nanometers distance between the NV and an unpaired electron spin. Upon surface modification, the coupling disappears, suggesting the spins to be localized at surface defects. The present study is important for understanding the properties of diamond surface spins so that their effects on NV sensors can eventually be mitigated. This would enable potential applications such as the imaging and tracking of single atoms and molecules in living cells or the use of NVs on scanning probe tips to entangle remote spins for scalable room temperature quantum computers.

  6. Computer simulation study of the structure of vacancies in grain boundaries

    Energy Technology Data Exchange (ETDEWEB)

    Brokman, A.; Bristowe, P.D.; Balluffi, R.W.

    1981-10-01

    The structure of vacancies in grain boundaries has been investigated by computer molecular statics employing pairwise potentials. In order to gain an impression of the vacancy structures which may occur generally, a number of variables was investigated, including metal type, boundary type, degree of lattice coincidence, and choice of boundary site. In all cases the vacancies remained as distinguishable point defects in the relatively irregular boundary structures. However, it was found that the vacancy often induced relatively large atomic displacements in the core of the boundary. These displacements often occurred only in the direct vicinity of the vacancy, but in certain cases they were widely distributed in the boundary, sometimes at surprisingly large distances. In certain cases the displacements included a large inward relaxation of one, or more, of the atoms neighboring the vacancy, and the initial vacant site became effectively ''split''.

  7. Probing the effect of intrinsic defects and dopants on the structural evolution and optical properties of ZnO nanocrystallites

    Energy Technology Data Exchange (ETDEWEB)

    Panda, N. R., E-mail: niharphysics@yahoo.co.in [School of Basic Sciences, Indian Institute of Technology Bhubaneswar, Odisha-751013 (India); School of Physics, Sambalpur University, Jyoti Vihar, Burla, Odisha, India-768019 (India); Sahu, D. [School of Basic Sciences, Centurion University of Technology and Management, Odisha-752050 (India); Acharya, B. S. [Department of Physics, C.V. Raman College of Engineering, Bhubaneswar, Odisha, India-752054 (India); Nayak, P. [School of Physics, Sambalpur University, Jyoti Vihar, Burla, Odisha, India-768019 (India)

    2015-06-24

    Role of intrinsic defects and external impurities in modifying the structural and optical properties of ZnO nanostructures has been studied and discussed. ZnO nanocrystallites doped with B, N and S elements have been prepared by ultrasound assisted wet chemical method. Structural evolution of ZnO in presence of dopant ions has been studied by XRD and electron microscopic measurements. Elemental analysis like XPS has been carried out to ascertain the dopant configuration. A variation in crystallographic parameters and microstructure is found to be observed as impurity is incorporated into ZnO. This has been explained on the basis of the substitution of dopant at Zn{sup 2+} and O{sup −} sites rearranging the lattice. Optical absorption measurements and PL studies reflect a change in band gap of ZnO by impurity adsorption. Most of the cases, the band gap is found to be broadened which has been explained in the line of Moss-Burstein effect. The excitonic emission in ZnO is observed to blue shift supporting the above results and the defect emissions also get modified in terms of position and intensity. New PL bands observed have been assigned to the transitions related to the defect states present in the band gap of ZnO along with intrinsic defects.

  8. Atomic structure and surface defects at mineral-water interfaces probed by in situ atomic force microscopy

    NARCIS (Netherlands)

    Sîretanu, Igor; van den Ende, Henricus T.M.; Mugele, Friedrich Gunther

    2016-01-01

    Atomic scale details of surface structure play a crucial role for solid–liquid interfaces. While macroscopic characterization techniques provide averaged information about bulk and interfaces, high resolution real space imaging reveals unique insights into the role of defects that are believed to

  9. Probing Defects in a Small Pixellated CdTe Sensor Using an Inclined Mono Energetic X-Ray Micro Beam

    Science.gov (United States)

    Fröjdh, Erik; Fröjdh, C.; Gimenez, E. N.; Krapohl, D.; Maneuski, D.; Norlin, B.; O'Shea, V.; Wilhelm, H.; Tartoni, N.; Thungström, G.; Zain, R. M.

    2013-08-01

    High quantum efficiency is important in X-ray imaging applications. This means using high-Z sensor materials. Unfortunately many of these materials suffer from defects that cause non-ideal charge transport. In order to increase the understanding of these defects, we have mapped the 3D response of a number of defects in two 1 mm thick CdTe sensors with different pixel sizes (55 μm and 110 μm) using a monoenergetic microbeam at 79 keV. The sensors were bump bonded to Timepix read out chips. Data was collected in photon counting as well as time-over-threshold mode. The time-over-threshold mode is a very powerful tool to investigate charge transport properties and fluorescence in pixellated detectors since the signal from the charge that each photon deposits in each pixel can be analyzed. Results show distorted electrical field around the defects, indications of excess leakage current and large differences in behavior between electron collection and hole collection mode. The experiments were carried out on the Extreme Conditions Beamline I15 at Diamond Light Source.

  10. Multiple deuterium occupancy of vacancies in Pd and related metals

    DEFF Research Database (Denmark)

    Nordlander, P.; Nørskov, Jens Kehlet; Besenbacher, F.

    1989-01-01

    The binding energies of up to six deuterium atoms into monovacancies of Pd, Ni, Fe, Cu, Nb, and Mo have been calculated using the effective-medium theory. For all metals it is found that at least six D atoms can be accommodated in the vacancy. Of the systems studied the deuterium-deuterium intera......The binding energies of up to six deuterium atoms into monovacancies of Pd, Ni, Fe, Cu, Nb, and Mo have been calculated using the effective-medium theory. For all metals it is found that at least six D atoms can be accommodated in the vacancy. Of the systems studied the deuterium......-deuterium interaction is found to be least repulsive for Pd. This multiple occupancy of the vacancy defect can have potentially significant implications for the recently proposed fusion of D atoms in Pd....

  11. Electronic Structures of Clusters of Hydrogen Vacancies on Graphene.

    Science.gov (United States)

    Wu, Bi-Ru; Yang, Chih-Kai

    2015-10-15

    Hydrogen vacancies in graphane are products of incomplete hydrogenation of graphene. The missing H atoms can alter the electronic structure of graphane and therefore tune the electronic, magnetic, and optical properties of the composite. We systematically studied a variety of well-separated clusters of hydrogen vacancies in graphane, including the geometrical shapes of triangles, parallelograms, hexagons, and rectangles, by first-principles density functional calculation. The results indicate that energy levels caused by the missing H are generated in the broad band gap of pure graphane. All triangular clusters of H vacancies are magnetic, the larger the triangle the higher the magnetic moment. The defect levels introduced by the missing H in triangular and parallelogram clusters are spin-polarized and can find application in optical transition. Parallelograms and open-ended rectangles are antiferromagnetic and can be used for nanoscale registration of digital information.

  12. Ordering of vacancies on Si(001)

    NARCIS (Netherlands)

    Zandvliet, Henricus J.W.

    1997-01-01

    Missing dimer vacancies are always present on the clean Si(001) surface. The vacancy density can be increased by ion bombardment (Xe+, Ar+), etching (O2, Br2, I2, etc.) or Ni contamination. The equilibrium shape at low vacancy concentrations (<0.2¿0.3 monolayers) of these vacancy islands is

  13. Computer simulation study of the structure of vacancies in grain boundaries

    Energy Technology Data Exchange (ETDEWEB)

    Brokman, A.; Bristowe, P.D.; Balluffi, R.W.

    1981-01-01

    The structure of vacancies in grain boundaries has been investigated by computer molecular statics employing pairwise potentials. In order to gain an impression of the vacancy structures which may occur generally, a number of variables was investigated including: metal type, boundary type, degree of lattice coincidence and choice of boundary site. In all cases the vacancies remained as distinguishable point defects in the relatively irregular boundary structures. However, it was found that the vacancy often induced relatively large atomic displacements in the core of the boundary. These displacements often occurred only in the direct vicinity of the vacancy, but in certain cases they were widely distributed in the boundary, sometimes at surprisingly large distances.

  14. Vacancy Migration and Void Formation during the Annealing of Electron Irradiated Molybdenum

    DEFF Research Database (Denmark)

    Evans, J. H.; Eldrup, Morten Mostgaard

    1975-01-01

    We have used a combination of three techniques—resistivity, positron annihilation and transmission electron microscopy (TEM)—to examine the recovery on annealing of point defect damage introduced into high purity molybdenum by 10 MeV electron irradiation. The work produced two points of particula...... interest, both arising directly from the sensitivity of the positron annihilation technique to vacancy defects....

  15. Simulation of the structure of vacancies in high angle grain boundaries

    Science.gov (United States)

    Bristowe, P. D.

    1980-06-01

    A hard sphere dynamic model and a bubble raft model provided insight into the structure of a variety of defects in two dimensional crystalline and amorphous systems. The computed results form part of a wider investigation of vacancies and interstitials in various grain boundaries in which the binding energies are analyzed and related to the defect structure and form of the interatomic potential.

  16. Analysis and modification of defective surface aggregates on PCDTBT:PCBM solar cell blends using combined Kelvin probe, conductive and bimodal atomic force microscopy

    Directory of Open Access Journals (Sweden)

    Hanaul Noh

    2017-03-01

    Full Text Available Organic photovoltaic systems comprising donor polymers and acceptor fullerene derivatives are attractive for inexpensive energy harvesting. Extensive research on polymer solar cells has provided insight into the factors governing device-level efficiency and stability. However, the detailed investigation of nanoscale structures is still challenging. Here we demonstrate the analysis and modification of unidentified surface aggregates. The aggregates are characterized electrically by Kelvin probe force microscopy and conductive atomic force microscopy (C-AFM, whereby the correlation between local electrical potential and current confirms a defective charge transport. Bimodal AFM modification confirms that the aggregates exist on top of the solar cell structure, and is used to remove them and to reveal the underlying active layer. The systematic analysis of the surface aggregates suggests that the structure consists of PCBM molecules.

  17. Generation of Nitrogen-Vacancy Centers in Diamond with Ion Implantation

    Science.gov (United States)

    Cui, Jin-Ming; Chen, Xiang-Dong; Fan, Le-Le; Gong, Zhao-Jun; Zou, Chong-Wen; Sun, Fang-Wen; Han, Zheng-Fu; Guo, Guang-Can

    2012-03-01

    Nitrogen-vacancy defect color centers are created in a high purity single crystal diamond by nitrogen-ion implantation. Both optical spectrum and optically detected magnetic resonance are measured for these artificial quantum emitters. Moreover, with a suitable mask, a lattice composed of nitrogen-vacancy centers is fabricated. Rabi oscillation driven by micro-waves is carried out to show the quality of the ion implantation and potential in quantum manipulation. Along with compatible standard lithography, such an implantation technique shows high potential in future to make structures with nitrogen-vacancy centers for diamond photonics and integrated photonic quantum chip.

  18. Interaction of carbon–vacancy complex with minor alloying elements of ferritic steels

    Energy Technology Data Exchange (ETDEWEB)

    Bakaev, A., E-mail: abakaev@sckcen.be [SCK-CEN, Nuclear Materials Science Institute, Boeretang 200, Mol B2400 (Belgium); Center for Molecular Modeling, Department of Physics and Astronomy, Ghent University, Technologiepark 903, 9052 Zwijnaarde (Belgium); Department of Experimental Nuclear Physics K-89, Institute of Physics, Nanotechnology and Telecommunications, St. Petersburg State Polytechnical University, 29 Polytekhnicheskaya Str., 195251 St. Petersburg (Russian Federation); Terentyev, D. [SCK-CEN, Nuclear Materials Science Institute, Boeretang 200, Mol B2400 (Belgium); He, X. [China Institute of Atomic Energy, P.O. Box 275-51, 102413 Beijing (China); Zhurkin, E.E. [Department of Experimental Nuclear Physics K-89, Institute of Physics, Nanotechnology and Telecommunications, St. Petersburg State Polytechnical University, 29 Polytekhnicheskaya Str., 195251 St. Petersburg (Russian Federation); Van Neck, D. [Center for Molecular Modeling, Department of Physics and Astronomy, Ghent University, Technologiepark 903, 9052 Zwijnaarde (Belgium)

    2014-08-01

    Interstitial carbon, dissolved in bcc matrix of ferritic steels, plays an important role in the evolution of radiation-induced microstructure since it exhibits strong interaction with vacancies. Frequent formation and break-up of carbon–vacancy pairs, occurring in the course of irradiation, affect both kinetics of the accumulation of point defect clusters and carbon spatial distribution. The interaction of typical alloying elements (Mn, Ni, Cu, Si, Cr and P) in ferritic steels used as structural materials in nuclear reactors with a carbon–vacancy complex is analyzed using ab initio techniques. It is found that all the considered solutes form stable triple clusters resulting in the increase of the total binding energy by 0.2–0.3 eV. As a result of the formation of energetically favourable solute–carbon–vacancy triplets, the dissociation energy for vacancy/carbon emission is also increased by ∼0.2–0.3 eV, suggesting that the solutes enhance thermal stability of carbon–vacancy complex. Association of carbon–vacancy pairs with multiple solute clusters is found to be favorable for Ni, Cu and P. The energetic stability of solute(s)–carbon–vacancy complexes was rationalized on the basis of pairwise interaction data and by analyzing the variation of local magnetic moments on atoms constituting the clusters.

  19. Total scattering analysis of cation coordination and vacancy pair distribution in Yb substituted δ-Bi2O3.

    Science.gov (United States)

    Leszczynska, M; Liu, X; Wrobel, W; Malys, M; Norberg, S T; Hull, S; Krok, F; Abrahams, I

    2013-11-13

    Reverse Monte Carlo (RMC) modelling of neutron total scattering data, combined with conventional Rietveld analysis of x-ray and neutron data, has been used to describe the cation coordination environments and vacancy pair distribution in the oxide ion conducting electrolyte Bi3YbO6. The thermal variation of the cubic fluorite unit cell volume, monitored by variable temperature x-ray and neutron experiments, reveals significant curvature, which is explained by changes in the oxide ion distribution. There is a significant increase in tetrahedral oxide ion vacancy concentration relative to δ-Bi2O3, due to the creation of Frenkel defects associated with the Yb(3+) cation. The tetrahedral oxide ion vacancy concentration increases from room temperature to 800 °C, but little change is observed in the vacancy pair distribution with temperature. The vacancy pair distributions at both temperatures are consistent with a favouring of [100] vacancy pairs.

  20. Controlling the magnetism of oxygen surface vacancies in SrTiO3 through charging

    Science.gov (United States)

    Brovko, Oleg O.; Tosatti, Erio

    2017-09-01

    We discuss, based on first-principles calculations, the possibility of tuning the magnetism of oxygen vacancies at the (001) surface of strontium titanate (SrTiO3). The magnetic moment of single and clustered vacancies stemming from Ti -O broken bonds can be both quenched and stabilized controllably by chemical potential adjustment associated with doping the system with electrons or holes. We discuss to what extent this route to magnetization state control is robust against other external influences such as chemical doping, mechanical action, and electric field. Such control of the vacancy state and magnetization can conceivably be achieved experimentally by using local probe tips.

  1. Impact of vacancies on the thermal conductivity of graphene nanoribbons: A molecular dynamics simulation study

    Directory of Open Access Journals (Sweden)

    Maliha Noshin

    2017-01-01

    Full Text Available Equilibrium molecular dynamics simulation using 2nd generation Reactive Bond Order interatomic potential has been performed to model the thermal transport of nanometer sized zigzag defected graphene nanoribbons (GNRs containing several types of vacancies. We have investigated the thermal conductivity of defected GNRs as a function of vacancy concentration within a range of 0.5% to 5% and temperature ranging from 300K to 600K, along with a comparative analysis of those for pristine GNRs. We find that, a vacancy concentration of 0.5% leads to over 90% reduction in the thermal conductivity of GNRs. At low defect concentration, the decay rate is faster but ceases gradually at higher defect concentration. With the increasing temperature, thermal conductivity of defected GNRs decreases but shows less variation in comparison with that of pristine GNRs at higher temperatures. Such comprehensive study on several vacancy type defects in GNRs can provide further insight to tune up the thermal transport characteristics of low dimensional carbon nanostructures. This eventually would encourage the characterization of more stable thermal properties in thermal devices at an elevated temperature as well as the potential applicability of GNRs as thermoelectrics.

  2. Defect-induced semiconductor to metal transition in graphene monoxide.

    Science.gov (United States)

    Woo, Jungwook; Yun, Kyung-Han; Cho, Sung Beom; Chung, Yong-Chae

    2014-07-14

    This study investigates the influence of point defects on the geometric and electronic structure of graphene monoxide (GMO) via density functional theory calculations. In aspects of defect formation energy, GMOs with oxygen vacancies and bridge interstitial defects are more likely to form when compared to GMOs with defects such as carbon vacancies and hollow interstitial defects. It was also found that the oxygen vacancy or the hollow interstitial defect induces local tensile strain around the defective site and this strain increases the band gap energy of the defective GMO. In addition, the band gaps of GMO with carbon vacancies or bridge interstitial defects decreased mainly due to the dangling bonds, not due to the strain effect. It is noted that the dangling bond derived from the defects forms the defect-level in the band gap of GMO. The semiconductor to metal transition by the band gap change (0-0.7 eV) implies the possibility for band gap engineering of GMO by vacancies and interstitial defects.

  3. Annihilating vacancies via dynamic reflection and emission of interstitials in nano-crystal tungsten

    Science.gov (United States)

    Li, Xiangyan; Duan, Guohua; Xu, Yichun; Zhang, Yange; Liu, Wei; Liu, C. S.; Liang, Yunfeng; Chen, Jun-Ling; Luo, G.-N.

    2017-11-01

    Radiation damage not only seriously degrades the mechanical properties of tungsten (W) but also enhances hydrogen retention in the material. Introducing a large amount of defect sinks, e.g. grain boundaries (GBs) is an effective method for improving radiation-resistance of W. However, the mechanism by which the vacancies are dynamically annihilated at long timescale in nano-crystal W is still not clear. The dynamic picture for eliminating vacancies with single interstitials and small interstitial-clusters has been investigated by combining molecular dynamics, molecular statics and object Kinetic Monte Carlo methods. On one hand, the annihilation of bulk vacancies was enhanced due to the reflection of an interstitial-cluster of parallel ≤ft crowdions by the GB. The interstitial-cluster was observed to be reflected back into the grain interior when approaching a locally dense GB region. Near this region, the energy landscape for the interstitial was featured by a shoulder, different to the decreasing energy landscape of the interstitial near a locally loose region as indicative of the sink role of the GB. The bulk vacancy on the reflection path was annihilated. On the other hand, the dynamic interstitial emission efficiently anneals bulk vacancies. The single interstitial trapped at the GB firstly moved along the GB quickly and clustered to be the di-interstitial therein, reducing its mobility to a value comparable to that that for bulk vacancy diffusion. Then, the bulk vacancy was recombined via the coupled motion of the di-interstitial along the GB, the diffusion of the vacancy towards the GB and the accompanying interstitial emission. These results suggest that GBs play an efficient role in improving radiation-tolerance of nano-crystal W via reflecting highly-mobile interstitials and interstitial-clusters into the bulk and annihilating bulk vacancies, and via complex coupling of in-boundary interstitial diffusion, clustering of the interstitial and vacancy

  4. Strain Control of Oxygen Vacancies in Epitaxial Strontium Cobaltite Films

    Energy Technology Data Exchange (ETDEWEB)

    Petrie, Jonathan R.; Mitra, Chandrima; Jeen, Hyoungjeen; Choi, Woo Seok; Meyer, Tricia L.; Reboredo, Fernando A.; Freeland, John W.; Eres, Gyula; Lee, Ho Nyung

    2016-03-08

    The ability to manipulate oxygen anion defects rather than metal cations in complex oxides can facilitate creating new functionalities critical for emerging energy and device technologies. However, the difficulty in activating oxygen at reduced temperatures hinders the deliberate control of important defects, oxygen vacancies. Here, strontium cobaltite (SrCoOx) is used to demonstrate that epitaxial strain is a powerful tool for manipulating the oxygen vacancy concentration even under highly oxidizing environments and at annealing temperatures as low as 300 degrees C. By applying a small biaxial tensile strain (2%), the oxygen activation energy barrier decreases by approximate to 30%, resulting in a tunable oxygen defi cient steady-state under conditions that would normally fully oxidize unstrained cobaltite. These strain-induced changes in oxygen stoichiometry drive the cobaltite from a ferromagnetic metal towards an antiferromagnetic insulator. The ability to decouple the oxygen vacancy concentration from its typical dependence on the operational environment is useful for effectively designing oxides materials with a specific oxygen stoichiometry.

  5. Relaxation of vacancy depth profiles in silicon wafers: A low apparent diffusivity of vacancy species

    OpenAIRE

    Voronkov, Vladimir V.; Falster, Robert; Pichler, Peter

    2014-01-01

    Vacancy depth profiles in silicon wafersinstalled by Rapid Thermal Annealing and monitored by Pt diffusionshow, upon subsequent annealing at 975 or 950 °C, a peculiar evolution: the concentration profile goes down without any trace of vacancy out-diffusion. The estimated apparent diffusivity is less than 1E7 cm2/s at 975 °C. The monitored vacancy species is tentatively identified as a "slow vacancy" that was recently concluded to exist along with other (highly mobile) vacancy species.

  6. Inhomogeneous Oxygen Vacancy Distribution in Semiconductor Gas Sensors: Formation, Migration and Determination on Gas Sensing Characteristics

    Science.gov (United States)

    Liu, Jianqiao; Gao, Yinglin; Wu, Xu; Jin, Guohua; Zhai, Zhaoxia; Liu, Huan

    2017-01-01

    The density of oxygen vacancies in semiconductor gas sensors was often assumed to be identical throughout the grain in the numerical discussion of the gas-sensing mechanism of the devices. In contrast, the actual devices had grains with inhomogeneous distribution of oxygen vacancy under non-ideal conditions. This conflict between reality and discussion drove us to study the formation and migration of the oxygen defects in semiconductor grains. A model of the gradient-distributed oxygen vacancy was proposed based on the effects of cooling rate and re-annealing on semiconductive thin films. The model established the diffusion equations of oxygen vacancy according to the defect kinetics of diffusion and exclusion. We described that the steady-state and transient-state oxygen vacancy distributions, which were used to calculate the gas-sensing characteristics of the sensor resistance and response to reducing gases under two different conditions. The gradient-distributed oxygen vacancy model had the applications in simulating the sensor performances, such as the power law, the grain size effect and the effect of depletion layer width. PMID:28796167

  7. Inhomogeneous Oxygen Vacancy Distribution in Semiconductor Gas Sensors: Formation, Migration and Determination on Gas Sensing Characteristics

    Directory of Open Access Journals (Sweden)

    Jianqiao Liu

    2017-08-01

    Full Text Available The density of oxygen vacancies in semiconductor gas sensors was often assumed to be identical throughout the grain in the numerical discussion of the gas-sensing mechanism of the devices. In contrast, the actual devices had grains with inhomogeneous distribution of oxygen vacancy under non-ideal conditions. This conflict between reality and discussion drove us to study the formation and migration of the oxygen defects in semiconductor grains. A model of the gradient-distributed oxygen vacancy was proposed based on the effects of cooling rate and re-annealing on semiconductive thin films. The model established the diffusion equations of oxygen vacancy according to the defect kinetics of diffusion and exclusion. We described that the steady-state and transient-state oxygen vacancy distributions, which were used to calculate the gas-sensing characteristics of the sensor resistance and response to reducing gases under two different conditions. The gradient-distributed oxygen vacancy model had the applications in simulating the sensor performances, such as the power law, the grain size effect and the effect of depletion layer width.

  8. Inhomogeneous Oxygen Vacancy Distribution in Semiconductor Gas Sensors: Formation, Migration and Determination on Gas Sensing Characteristics.

    Science.gov (United States)

    Liu, Jianqiao; Gao, Yinglin; Wu, Xu; Jin, Guohua; Zhai, Zhaoxia; Liu, Huan

    2017-08-10

    The density of oxygen vacancies in semiconductor gas sensors was often assumed to be identical throughout the grain in the numerical discussion of the gas-sensing mechanism of the devices. In contrast, the actual devices had grains with inhomogeneous distribution of oxygen vacancy under non-ideal conditions. This conflict between reality and discussion drove us to study the formation and migration of the oxygen defects in semiconductor grains. A model of the gradient-distributed oxygen vacancy was proposed based on the effects of cooling rate and re-annealing on semiconductive thin films. The model established the diffusion equations of oxygen vacancy according to the defect kinetics of diffusion and exclusion. We described that the steady-state and transient-state oxygen vacancy distributions, which were used to calculate the gas-sensing characteristics of the sensor resistance and response to reducing gases under two different conditions. The gradient-distributed oxygen vacancy model had the applications in simulating the sensor performances, such as the power law, the grain size effect and the effect of depletion layer width.

  9. Formation and Migration of Oxygen Vacancies in SrCoO3 and their effect on Oxygen Evolution Reactions

    KAUST Repository

    Tahini, Hassan A.

    2016-07-18

    Perovskite SrCoO3 is a potentially useful material for promoting the electrocatalytic oxygen evolution reaction, with high activities predicted theoretically and observed experimentally for closely related doped perovskite materials. However, complete stoichiometric oxidation is very difficult to realize experimentally – in almost all cases there are significant fractions of oxygen vacancies present. Here, using first principles calculations we study oxygen vacancies in perovskite SrCoO3 from thermodynamic, electronic and kinetic points of view. We find that an oxygen vacancy donates two electrons to neighboring Co sites in the form of localized charge. The formation energy of a single vacancy is very low and estimated to be 1.26 eV in the dilute limit. We find that a vacancy is quite mobile with a migration energy of ~0.5 eV. Moreover, we predict that oxygen vacancies exhibit a tendency towards clustering which is in accordance with the material’s ability to form a variety of oxygen-deficient structures. These vacancies have a profound effect on the material’s ability to facilitate OER, increasing the overpotential from ~0.3 V for the perfect material to ~0.7 for defective surfaces. A moderate compressive biaxial strain (2%) is predicted here to increase the surface oxygen vacancy formation energy by ca. 30%, thus reducing the concentration of surface vacancies and thereby preserving the OER activity of the material.

  10. Calculated Grain Size-Dependent Vacancy Supersaturation and its Effect on Void Formation

    DEFF Research Database (Denmark)

    Singh, Bachu Narain; Foreman, A. J. E.

    1974-01-01

    In order to study the effect of grain size on void formation during high-energy electron irradiations, the steady-state point defect concentration and vacancy supersaturation profiles have been calculated for three-dimensional spherical grains up to three microns in size. In the calculations...... of vacancy supersaturation as a function of grain size, the effects of internal sink density and the dislocation preference for interstitial attraction have been included. The computations show that the level of vacancy supersaturation achieved in a grain decreases with decreasing grain size. The grain size...... dependence of the maximum vacancy supersaturation in the centre of the grains is found to be very similar to the grain size dependence of the maximum void number density and void volume swelling measured in the central regions of austenitic stainless steel grains. This agreement reinforces the interpretation...

  11. Oxygen vacancy diffusion in bare ZnO nanowires

    Science.gov (United States)

    Deng, Bei; Luisa da Rosa, Andreia; Frauenheim, Th.; Xiao, J. P.; Shi, X. Q.; Zhang, R. Q.; van Hove, Michel A.

    2014-09-01

    Oxygen vacancies (VO) are known to be common native defects in zinc oxide (ZnO) and to play important roles in many applications. Based on density functional theory, we present a study for the migration of oxygen vacancies in ultra-thin ZnO nanowires (NWs). We find that under equilibrium growth conditions VO has a higher formation energy (Ef) inside the wire than that at shallow sites and surface sites, with different geometric relaxations and structural reconstructions. The migration of VO has lower barriers in the NW than in the bulk and is found to be energetically favorable in the direction from the bulk to the surface. These results imply a higher concentration of VO at surface sites and also a relative ease of diffusion in the NW structure. Our results support the previous experimental observations and are important for the development of ZnO-based devices in photocatalysis and optoelectronics.

  12. Vacancy induced half-metallicity in half-Heusler semiconductors

    KAUST Repository

    Zhu, Zhiyong

    2011-09-28

    First-principles calculations are performed to investigate the effect of vacancies on the electronic structure and magnetic properties of the two prototypical half-Heusler semiconductors NiTiSn and CoTiSb. The spin degeneracy of the host materials is broken for all types of isolated vacancies under consideration, except for Ni-deficient NiTiSn. A half-metallic character is identified in Sn-deficient NiTiSn and Co/Ti/Sb-deficient CoTiSb. We can explain our findings by introducing an extending Slater-Pauling rule for systems with defects. A ferromagnetic ordering of the local moments due to double exchange appears to be likely.

  13. Vacancies in SiC nanopowders

    Energy Technology Data Exchange (ETDEWEB)

    Kityk, I.V.; Makowska-Janusik, M. [Technical Univ. of Czestochowa (Poland). Inst. of Phys.; Kassiba, A.; Charpentier, C. [Laboratoire de Physique de l' Etat Condense, UPRES-A6087, Universite du Maine, Avenue Olivier Messiaen, 72085 Cedex 9, LeMans (France); Tuesu, K. [Research Informatic Science Department, Tohoku University, 2-1-4 Katahira, Aoba-ku, 982-12, Sendai (Japan); Ling, Y. [Michigan Molecular Institute, 48640, Midland, MI (United States)

    2000-08-31

    Origin of vacancies in the large-sized SiC nanocrystals (higher than 10 nm) has been investigated using theoretical band structure calculations and experimental electronic paramagnetic resonance (EPR) measurements. Influence of geometry sizes on appearance of concrete vacancy has been studied. The theoretical approach includes self-consistent norm-conserving pseudopotential band energy calculations and geometry structure optimisation. The performed calculations show that the presence of the vacancies is a necessary attribute of the SiC nanocrystallites. Moreover, the type and concentration of the vacancies are dependent on the nanoparticle geometry. We have revealed that spin-polarised states of intracrystallite vacancies differ essentially from vacancies in the bulk crystals. A comparison between the performed theoretical simulations and obtained EPR experimental data shows the possibility of using the proposed methods for prediction of vacancy appearance in the binary nanocrystallites and possibility for their operation. (orig.)

  14. Identification of intrinsic defects in SiC: Towards an understanding of defect aggregates by combining theoretical and experimental approaches

    Energy Technology Data Exchange (ETDEWEB)

    Bockstedte, Michel; Mattausch, Alexander; Pankratov, Oleg [Lehrstuhl fuer Theoretische Festkoerperphysik, Universitaet Erlangen-Nuernberg, Erlangen (Germany); Gali, Adam [Department of Atomic Physics, Budapest University of Technology and Economics, Budapest (Hungary); Steeds, John W. [Department of Physics, University of Bristol (United Kingdom)

    2008-07-15

    In SiC, mobile point defects may form thermally stable clusters and aggregates, such as di-vacancies or carbon interstitial complexes. Although predicted by theory, experimental evidence of such clusters became available only recently. Combining theoretical and experimental approaches, the unique identification of the di-vacancy, the carbon vacancy-antisite complex with the spin resonance centers P6/P7 and SI5 was recently achieved. In this way also the di-carbon and tri-carbon antisites with the photoluminiscence centers P-T and U, HT3 and HT4, respectively were identified. The two identified vacancy complexes show distinct properties: while the di-vacancy, like the silicon vacancy possesses a high-spin ground state, the carbon vacancy-antisite complex, like the carbon vacancy, is a Jahn-Teller center. These effects consistently explain the complex properties of the spin resonance spectra and are discussed in detail for the isolated vacancies. The aggregation of vacancies proved to be relevant in the explantation of the kinetic deactivation of nitrogen in co-implanted SiC. This and further evidence for defect aggregates underline the relevance of this notion. (copyright 2008 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  15. Energetics of intrinsic defects and their complexes in ZnO investigated by density functional calculations

    OpenAIRE

    Vidya, R.; Ravindran, P; Fjellvåg, H.; Svensson, B. G.; Monakhov, E.; Ganchenkova, M.; Nieminen, Risto M.

    2011-01-01

    Formation energies of various intrinsic defects and defect complexes in ZnO have been calculated using a density-functional-theory-based pseudopotential all-electron method. The various defects considered are oxygen vacancy (VO), zinc vacancy (VZn), oxygen at an interstitial site (Oi), Zn at an interstitial site (Zni), Zn at VO (ZnO), O at VZn(OZn), and an antisite pair (combination of the preceding two defects). In addition, defect complexes like (VO+Zni) and Zn-vacancy clusters are studied....

  16. The physics and technology of Nitrogen-vacancy centers

    Science.gov (United States)

    Doherty, Marcus

    The nitrogen-vacancy (NV) center in diamond is a leading platform for the development of quantum microscopy, computing and communication technologies. Its applications stem from its rich optical, spin and charge physics that is becoming well understood. Recently, a number of similar defects in diamond and other materials have been identified. These defects exhibit properties that are potentially superior to the NV center's for specific quantum applications, but are yet to be fully understood. In this presentation, I will briefly review the physics and applications of the NV center before reporting the development of new first principles techniques for modelling its optical, spin and charge dynamics and decoherence processes. These techniques support deeper understanding of the NV center and the design of NV quantum devices, as well as the rapid identification and characterization of emerging defects for quantum technologies. Funding support provided by the ARC (DP120102232 and DP140103862) and the DAAD-Go8 Cooperation Scheme.

  17. Defect Structure of Localized Excitons in a WSe2 Monolayer

    KAUST Repository

    Zhang, Shuai

    2017-07-26

    The atomic and electronic structure of intrinsic defects in a WSe2 monolayer grown on graphite was revealed by low temperature scanning tunneling microscopy and spectroscopy. Instead of chalcogen vacancies that prevail in other transition metal dichalcogenide materials, intrinsic defects in WSe2 arise surprisingly from single tungsten vacancies, leading to the hole (p-type) doping. Furthermore, we found these defects to dominate the excitonic emission of the WSe2 monolayer at low temperature. Our work provided the first atomic-scale understanding of defect excitons and paved the way toward deciphering the defect structure of single quantum emitters previously discovered in the WSe2 monolayer.

  18. Exchange and Dzyaloshinskii-Moriya interactions in bulk FeGe: Effects of atomic vacancies

    Directory of Open Access Journals (Sweden)

    G. C. Loh

    2017-05-01

    Full Text Available We examine the effects of atomic vacancies on the (1 spin interaction, and (2 electronic character in the cubic B20 chiral magnet FeGe. For the former, Heisenberg exchange and Dzyaloshinskii-Moriya (DM interactions are studied. The latter is done via a particular Wannier flavor of the Hamiltonian in the form of maximally-localized Wannier functions (MLWFs. Using first-principles calculations based on full-potential linearized augmented plane-wave (FLAPW-based density functional theory (DFT, the spin order of bulk FeGe, in its pristine form, and with a Fe (Fe75%Ge100% or Ge vacancy (Fe100%Ge75% is investigated. Despite the presence of vacancies, the ground state of FeGe remains helimagnetic, i.e. spin spirals in FeGe are fairly robust. The energetic stability of FeGe increases in the presence of the vacancies. The spiral size is increased by approximately 40%, suggesting that vacancies can be introduced to manipulate the chiral order. The vacancies lift the band degeneracy in the valence manifold of the Wannier-interpolated band structures. Only the spin-down Fermi surfaces are substantially different between the pristine and defective FeGe; it is electron-like in the pristine case, but largely hole-like in the defective ones. The Ge vacancy splits the Fermi surface more than the Fe vacancy. The Heisenberg exchange between nearest Fe pairs is ferromagnetic in pristine FeGe. This Fe-Fe interaction remains ferromagnetic, albeit a slight decrease in strength, in the presence of a Fe vacancy. In contrast, a Ge vacancy in FeGe induces anti-ferromagnetism between nearest Fe pairs. By including spin-orbit coupling effects, we find that the DM interaction of defective FeGe is reversed in sign, and it is more uniform in strength along the three highly symmetric directions, relative to that in pristine FeGe. All in all, the versatility of FeGe makes it an excellent functional material, especially in data storage and spintronics applications.

  19. Exchange and Dzyaloshinskii-Moriya interactions in bulk FeGe: Effects of atomic vacancies

    Science.gov (United States)

    Loh, G. C.; Gan, C. K.

    2017-05-01

    We examine the effects of atomic vacancies on the (1) spin interaction, and (2) electronic character in the cubic B20 chiral magnet FeGe. For the former, Heisenberg exchange and Dzyaloshinskii-Moriya (DM) interactions are studied. The latter is done via a particular Wannier flavor of the Hamiltonian in the form of maximally-localized Wannier functions (MLWFs). Using first-principles calculations based on full-potential linearized augmented plane-wave (FLAPW)-based density functional theory (DFT), the spin order of bulk FeGe, in its pristine form, and with a Fe (Fe75%Ge100%) or Ge vacancy (Fe100%Ge75%) is investigated. Despite the presence of vacancies, the ground state of FeGe remains helimagnetic, i.e. spin spirals in FeGe are fairly robust. The energetic stability of FeGe increases in the presence of the vacancies. The spiral size is increased by approximately 40%, suggesting that vacancies can be introduced to manipulate the chiral order. The vacancies lift the band degeneracy in the valence manifold of the Wannier-interpolated band structures. Only the spin-down Fermi surfaces are substantially different between the pristine and defective FeGe; it is electron-like in the pristine case, but largely hole-like in the defective ones. The Ge vacancy splits the Fermi surface more than the Fe vacancy. The Heisenberg exchange between nearest Fe pairs is ferromagnetic in pristine FeGe. This Fe-Fe interaction remains ferromagnetic, albeit a slight decrease in strength, in the presence of a Fe vacancy. In contrast, a Ge vacancy in FeGe induces anti-ferromagnetism between nearest Fe pairs. By including spin-orbit coupling effects, we find that the DM interaction of defective FeGe is reversed in sign, and it is more uniform in strength along the three highly symmetric directions, relative to that in pristine FeGe. All in all, the versatility of FeGe makes it an excellent functional material, especially in data storage and spintronics applications.

  20. Direct Observation of Sr Vacancies in SrTiO_{3} by Quantitative Scanning Transmission Electron Microscopy

    Directory of Open Access Journals (Sweden)

    Honggyu Kim

    2016-12-01

    Full Text Available Unveiling the identity, spatial configuration, and microscopic structure of point defects is one of the key challenges in materials science. Here, we demonstrate that quantitative scanning transmission electron microscopy (STEM can be used to directly observe Sr vacancies in SrTiO_{3} and to determine the atom column relaxations around them. By combining recent advances in quantitative STEM, including variable-angle, high-angle annular dark-field imaging and rigid registration methods, with frozen phonon multislice image simulations, we identify which Sr columns contain vacancies and quantify the number of vacancies in them. Picometer precision measurements of the surrounding atom column positions show that the nearest-neighbor Ti atoms are displaced away from the Sr vacancies. The results open up a new methodology for studying the microscopic mechanisms by which point defects control materials properties.

  1. Control and Coherence of the Optical Transition of Single Nitrogen Vacancy Centers in Diamond

    NARCIS (Netherlands)

    Robledo, L.M.; Bernien, H.; Van Weperen, I.; Hanson, R.

    2010-01-01

    We demonstrate coherent control of the optical transition of single nitrogen-vacancy defect centers in diamond. On applying short resonant laser pulses, we observe optical Rabi oscillations with a half period as short as 1 ns, an order of magnitude shorter than the spontaneous emission time. By

  2. Nitrogen vacancy effects on the electronic structure of CrN

    Science.gov (United States)

    Rojas, Tomas; Ulloa, Sergio E.

    Chromium nitride (CrN) is believed to be a small indirect gap semiconductor with interesting electronic and magnetic properties. It exhibits a phase transition at T 280K in which both the electronic and magnetic structures change from a paramagnetic cubic rock-salt to an antiferromagnetic orthorhombic structure. However, the transport properties of CrN thin films are not fully settled, exhibiting metallic and semiconducting behavior at low temperatures in different situations. In particular, the impact of nitrogen vacancies and other defects on the transport properties are yet to be analyzed in detail. We have performed ab initio calculations using the LSDA+U method to examine the effect of N vacancies in bulk CrN. By replacing or removing a nitrogen atom in an appropriately large supercell, we study the accompanying deformations of the lattice structure as well as the energetics and spatial distribution of the associated charge and spin distribution of the defect state. We also study and compare less likely defects such as Cr, N-N and Cr-N vacancies. Our results indicate that a high percentage of N vacancies results in a transition towards a metallic phase, which produces strong defects on the local magnetic arrangements and may even create a small absolute magnetization. Supported by NSF-DMR 1508325, and the Ohio Supercomputer Center.

  3. Luminescence of defects in the structural transformation of layered tin dichalcogenides

    Science.gov (United States)

    Sutter, P.; Komsa, H.-P.; Krasheninnikov, A. V.; Huang, Y.; Sutter, E.

    2017-12-01

    Layered tin sulfide semiconductors are both of fundamental interest and attractive for energy conversion applications. Sn sulfides crystallize in several stable bulk phases with different Sn:S ratios (SnS2, Sn2S3, and SnS), which can transform into phases with a lower sulfur concentration by introduction of sulfur vacancies (VS). How this complex behavior affects the optoelectronic properties remains largely unknown but is of key importance for understanding light-matter interactions in this family of layered materials. Here, we use the capability to induce VS and drive a transformation between few-layer SnS2 and SnS by electron beam irradiation, combined with in-situ cathodoluminescence spectroscopy and ab-initio calculations to probe the role of defects in the luminescence of these materials. In addition to the characteristic band-edge emission of the endpoint structures, our results show emerging luminescence features accompanying the SnS2 to SnS transformation. Comparison with calculations indicates that the most prominent emission in SnS2 with sulfur vacancies is not due to luminescence from a defect level but involves recombination of excitons bound to neutral VS in SnS2. These findings provide insight into the intrinsic and defect-related optoelectronic properties of Sn chalcogenide semiconductors.

  4. Vacancies and holes in bulk and at 180° domain walls in lead titanate

    Science.gov (United States)

    Paillard, Charles; Geneste, Grégory; Bellaiche, Laurent; Dkhil, Brahim

    2017-12-01

    Domain walls (DWs) in ferroic materials exhibit a plethora of unexpected properties that are different from the adjacent ferroic domains. Still, the intrinsic/extrinsic origin of these properties remains an open question. Here, density functional theory calculations are used to investigate the interaction between vacancies and 180° DWs in the prototypical ferroelectric PbTiO3, with a special emphasis on cationic vacancies and released holes. All vacancies are more easily formed within the DW than in the domains. This is interpreted, using a phenomenological model, as the partial compensation of an extra-tensile stress when the defect is created inside the DW. Oxygen vacancies are found to be always fully ionized, independently of the thermodynamic conditions, while cationic vacancies can be either neutral or partially ionized (oxygen-rich conditions), or fully ionized (oxygen-poor conditions). Therefore, in oxidizing conditions, holes are induced by neutral and partially ionized Pb vacancies. In the bulk PbTiO3, these holes are more stable as delocalized rather than small polarons, but at DWs, the two forms are found to be possible.

  5. Understanding the presence of vacancy clusters in ZnO from a kinetic perspective

    Science.gov (United States)

    Bang, Junhyeok; Kim, Youg-Sung; Park, C. H.; Gao, F.; Zhang, S. B.

    2014-06-01

    Vacancy clusters have been observed in ZnO by positron-annihilation spectroscopy (PAS), but detailed mechanisms are unclear. This is because the clustering happens in non-equilibrium conditions, for which theoretical method has not been well established. Combining first-principles calculation and kinetic Monte Carlo simulation, we determine the roles of non-equilibrium kinetics on the vacancies clustering. We find that clustering starts with the formation of Zn and O vacancy pairs (VZn - Vo), which further grow by attracting additional mono-vacancies. At this stage, vacancy diffusivity becomes crucial: due to the larger diffusivity of VZn compared to VO, more VZn-abundant clusters are formed than VO-abundant clusters. The large dissociation energy barriers, e.g., over 2.5 eV for (VZn - Vo), suggest that, once formed, it is difficult for the clusters to dissociate. By promoting mono-vacancy diffusion, thermal annealing will increase the size of the clusters. As the PAS is insensitive to VO donor defects, our results suggest an interpretation of the experimental data that could not have been made without the in-depth calculations.

  6. Oxygen vacancies dependent phase transition of Y2O3 films

    Science.gov (United States)

    Yu, Pengfei; Zhang, Kan; Huang, Hao; Wen, Mao; Li, Quan; Zhang, Wei; Hu, Chaoquan; Zheng, Weitao

    2017-07-01

    Y2O3 films have great application potential in high-temperature metal matrix composite and nuclear engineering, used as interface diffusion and reaction barrier coating owing to their excellent thermal and chemical stability, high melting point and extremely negative Gibbs formation energy, and thus their structural and mechanical properties at elevated temperature are especially important. Oxygen vacancies exist commonly in yttrium oxide (Y2O3) thin films and act strongly on the phase structure and properties, but oxygen vacancies dependent phase transition at elevated temperature has not been well explored yet. Y2O3 thin films with different oxygen vacancy concentrations have been achieved by reactive sputtering through varying substrate temperature (Ts), in which oxygen vacancies increase monotonously with increasing Ts. For as-deposited Y2O3 films, oxygen vacancies present at high Ts can promote the nucleation of monoclinic phase, meanwhile, high Ts can induce the instability of monoclinic phase. Thus their competition results in forming mixed phases of cubic and monoclinic at high Ts. During vacuum annealing at 1000 °C, a critical oxygen vacancy concentration is observed, below which phase transition from monoclinic to cubic takes place, and above which phase transfer from monoclinic to the oxygen defective phase (ICDD file no. 39-1063), accompanying by stress reversal from compressive to tensile and maintenance of high hardness.

  7. Computer simulation study of the structure of vacancies in grain boundaries

    Science.gov (United States)

    Brokman, A.; Bristowe, P. D.; Balluffi, R. W.

    1981-10-01

    The structure of vacancies in grain boundaries has been investigated by computer molecular statics employing pairwise potentials. In order to gain an impression of the vacancy structures which may occur generally, a number of variables was investigated, including metal type, boundary type, degree of lattice coincidence, and choice of boundary site. In all cases the vacancies remained as distinguishable point defects in the relatively irregular boundary structures. However, it was found that the vacancy often induced relatively large atomic displacements in the core of the boundary. These displacements often occurred only in the direct vicinity of the vacancy, but in certain cases they were widely distributed in the boundary, sometimes at surprisingly large distances. In certain cases the displacements included a large inward relaxation of one, or more, of the atoms neighboring the vacancy, and the initial vacant site became effectively ″split″. These results were classified and discussed in relation to the variables listed above. Several binding energies to the boundary were also calculated. Finally, the relevance of the results to the mechanism of boundary self-diffusion was discussed.

  8. The Effect of Acceptor and Donor Doping on Oxygen Vacancy Concentrations in Lead Zirconate Titanate (PZT

    Directory of Open Access Journals (Sweden)

    Christoph Slouka

    2016-11-01

    Full Text Available The different properties of acceptor-doped (hard and donor-doped (soft lead zirconate titanate (PZT ceramics are often attributed to different amounts of oxygen vacancies introduced by the dopant. Acceptor doping is believed to cause high oxygen vacancy concentrations, while donors are expected to strongly suppress their amount. In this study, La3+ donor-doped, Fe3+ acceptor-doped and La3+/Fe3+-co-doped PZT samples were investigated by oxygen tracer exchange and electrochemical impedance spectroscopy in order to analyse the effect of doping on oxygen vacancy concentrations. Relative changes in the tracer diffusion coefficients for different doping and quantitative relations between defect concentrations allowed estimates of oxygen vacancy concentrations. Donor doping does not completely suppress the formation of oxygen vacancies; rather, it concentrates them in the grain boundary region. Acceptor doping enhances the amount of oxygen vacancies but estimates suggest that bulk concentrations are still in the ppm range, even for 1% acceptor doping. Trapped holes might thus considerably contribute to the charge balancing of the acceptor dopants. This could also be of relevance in understanding the properties of hard and soft PZT.

  9. Phosphorous–vacancy–oxygen defects in silicon

    KAUST Repository

    Wang, Hao

    2013-07-30

    Electronic structure calculations employing the hybrid functional approach are used to gain fundamental insight in the interaction of phosphorous with oxygen interstitials and vacancies in silicon. It recently has been proposed, based on a binding energy analysis, that phosphorous–vacancy–oxygen defects may form. In the present study we investigate the stability of this defect as a function of the Fermi energy for the possible charge states. Spin polarization is found to be essential for the charge neutral defect.

  10. Lattice Effects on the Formation of Oxygen Vacancies in Perovskite Thin Films

    Science.gov (United States)

    Cazorla, Claudio

    2017-04-01

    We use first-principles methods to investigate the effects of collective lattice excitations on the formation of oxygen vacancies in perovskite thin films. We find that phonons play a crucial role in the strain-mediated control of defect chemistry at finite temperatures. Specifically, zero-temperature oxygen-vacancy formation trends deduced as a function of epitaxial strain can be fully reversed near room temperature. Our first-principles calculations evidence a direct link between the lattice contribution to the oxygen-vacancy free energy and the volume expansion that the system undergoes when it is chemically reduced: The larger the resulting volume expansion, the more favorable thermal excitations are to point-defect formation. However, the interplay between the vibrational vacancy entropy—or, equivalently, chemical expansion—and epitaxial strain is difficult to generalize, as it can be strongly influenced by underlying structural and magnetic transitions. In addition, we find that vacancy ordering can be largely hindered by the thermal lattice excitations.

  11. Role of vacancies in tuning the electronic properties of Au-MoS{sub 2} contact

    Energy Technology Data Exchange (ETDEWEB)

    Su, Jie, E-mail: sujie0105@mail.nwpu.edu.cn, E-mail: lpfeng@nwpu.edu.cn; Li, Ning; Zhang, Yingying; Feng, Liping, E-mail: sujie0105@mail.nwpu.edu.cn, E-mail: lpfeng@nwpu.edu.cn; Liu, Zhengtang [State Key Lab of Solidification Processing, College of Materials Science and Engineering, Northwestern Polytechnical University, Xi’an, Shaanxi, 710072 (China)

    2015-07-15

    Understanding the electronic properties between molybdenum disulfide (MoS{sub 2}) and metal electrodes is vital for the designing and realization of nanoelectronic devices. In this work, influence of intrinsic vacancies in monolayer MoS{sub 2} on the electronic structure and electron properties of Au-MoS{sub 2} contacts is investigated using first-principles calculations. Upon formation of vacancies in monolayer MoS{sub 2}, both tunnel barriers and Schottky Barriers between metal Au and monolayer MoS{sub 2} are decreased. Perfect Au-MoS{sub 2} top contact exhibits physisorption interface with rectifying character, whereas Au-MoS{sub 2} contact with Mo-vacancy shows chemisorption interface with Ohmic character. Partial density of states and electron density of defective Au-MoS{sub 2} top contacts are much higher than those of perfect one, indicating the lower contact resistance and higher electron injection efficiency of defective Au-MoS{sub 2} top contacts. Notably, Mo-vacancy in monolayer MoS{sub 2} is beneficial to get high quality p-type Au-MoS{sub 2} top contact, whereas S-vacancy in monolayer MoS{sub 2} is favorable to achieve high quality n-type Au-MoS{sub 2} top contact. Our results provide guidelines for designing and fabrication of novel 2D nanoelectronic devices.

  12. Role of vacancies in tuning the electronic properties of Au-MoS2 contact

    Directory of Open Access Journals (Sweden)

    Jie Su

    2015-07-01

    Full Text Available Understanding the electronic properties between molybdenum disulfide (MoS2 and metal electrodes is vital for the designing and realization of nanoelectronic devices. In this work, influence of intrinsic vacancies in monolayer MoS2 on the electronic structure and electron properties of Au-MoS2 contacts is investigated using first-principles calculations. Upon formation of vacancies in monolayer MoS2, both tunnel barriers and Schottky Barriers between metal Au and monolayer MoS2 are decreased. Perfect Au-MoS2 top contact exhibits physisorption interface with rectifying character, whereas Au-MoS2 contact with Mo-vacancy shows chemisorption interface with Ohmic character. Partial density of states and electron density of defective Au-MoS2 top contacts are much higher than those of perfect one, indicating the lower contact resistance and higher electron injection efficiency of defective Au-MoS2 top contacts. Notably, Mo-vacancy in monolayer MoS2 is beneficial to get high quality p-type Au-MoS2 top contact, whereas S-vacancy in monolayer MoS2 is favorable to achieve high quality n-type Au-MoS2 top contact. Our results provide guidelines for designing and fabrication of novel 2D nanoelectronic devices.

  13. Oxygen vacancies induced by zirconium doping in bismuth ferrite nanoparticles for enhanced photocatalytic performance.

    Science.gov (United States)

    Wang, Fang; Chen, Da; Zhang, Ning; Wang, Sen; Qin, Laishun; Sun, Xingguo; Huang, Yuexiang

    2017-12-15

    Doping with certain foreign metal ions in a photocatalyst might introduce surface defects (such as extrinsic oxygen vacancies), which can probably play an important role in the photocatalytic performance. In this work, oxygen vacancies were for the first time introduced into bismuth ferrite (BiFeO 3 , denoted as BFO) nanoparticles by zirconium (Zr) doping, and the relationship between oxygen vacancies and the photocatalytic activity of Zr-doped BFO was investigated. It was found that the optical properties and the photocatalytic activities of Zr-doped BFO photocatalysts were significantly affected by the Zr doping amount. The Zr-doped BFO photocatalysts showed much higher photocatalytic activities for methyl orange degradation or Cr(VI) reduction than the pristine BFO. When the Zr doping content was 2mol%, the highest photocatalytic efficiency was achieved, which was more than two times that of the pristine BFO. The boosted photocatalytic performance of Zr-doped BFO was mainly attributed to the presence of surface oxygen vacancies induced by Zr doping, which could act as electron traps and active sites to promote the efficient separation and migration of photogenerated charge carriers, as verified by the trapping experiments and the photoelectrochemical measurements. Thus, the present work provides a simple approach to introduce oxygen vacancies in semiconductor photocatalysts through metal ion doping with a great potential for development of efficient visible light photocatalysts, and also enlarges the understanding of surface-defect dependence of photocatalytic performance for environmental remediation. Copyright © 2017 Elsevier Inc. All rights reserved.

  14. Low temperature dielectric relaxation and charged defects in ferroelectric thin films

    Directory of Open Access Journals (Sweden)

    A. Artemenko

    2013-04-01

    Full Text Available We report a dielectric relaxation in BaTiO3-based ferroelectric thin films of different composition and with several growth modes: sputtering (with and without magnetron and sol-gel. The relaxation was observed at cryogenic temperatures (T < 100 K for frequencies from 100 Hz up to 10 MHz. This relaxation activation energy is always lower than 200 meV and is very similar to the relaxation that we reported in the parent bulk perovskites. Based on our Electron Paramagnetic Resonance (EPR investigation, we ascribe this dielectric relaxation to the hopping of electrons among Ti3+-V(O charged defects. Being dependent on the growth process and on the amount of oxygen vacancies, this relaxation can be a useful probe of defects in actual integrated capacitors with no need for specific shaping.

  15. Study of indium-defect interactions in diamond using 2-D CEEC

    CERN Document Server

    Storbeck, E J; Wahl, U; Connell, S H; Sellschop, J P Friedel

    2000-01-01

    Channeling has, since its inception, proven to be a valuable tool in locating the geometric position of atoms in the crystal lattice. Allied with powerful theoretical models, it can yield detailed information on the positions that these impurities occupy. $^{111}$In, a radioactive isotope with a conveniently short half-life, is an often-used probe of heavy-atom doping of materials. Previous work has centred on the lattice location of $^{111}$In implanted in type IIa diamond. Theoretical calculations on this `pure' system have also recently been made. We have performed the first studies of $^{111}$In implanted into various carefully selected, defect-rich diamond systems and obtained fractions for the sites occupied. The defect systems investigated include nitrogen in various configurations, boron, hydrogen and vacancies. The use of two-dimensional conversion-electron emission channeling (CEEC) has enabled the system to be studied in greater detail than with conventional one-dimensional CEEC. Coupled with the a...

  16. Defect production in Ar irradiated graphene membranes under different initial applied strains

    Energy Technology Data Exchange (ETDEWEB)

    Martinez-Asencio, J., E-mail: jesusmartinez@ua.es [Dept. Física Aplicada, Facultad de Ciencias, Fase II, Universidad de Alicante, Alicante E-036090 (Spain); Ruestes, C.J.; Bringa, E. [CONICET and Facultad de Ciencias Exactas y Naturales, Universidad Nacional de Cuyo, Mendoza 5500 (Argentina); Caturla, M.J. [Dept. Física Aplicada, Facultad de Ciencias, Fase II, Universidad de Alicante, Alicante E-036090 (Spain)

    2017-02-15

    Highlights: • Defects in graphene membranes are formed due to 140 eV Ar ions irradiation using MD. • Different initial strains are applied, which influence the type and number of defects. • Mono-vacancies, di-vacancies and tri-vacancies production behaves linearly with dose. • The total number of defects under compression is slightly higher than under tension. - Abstract: Irradiation with low energy Ar ions of graphene membranes gives rise to changes in the mechanical properties of this material. These changes have been associated to the production of defects, mostly isolated vacancies. However, the initial state of the graphene membrane can also affect its mechanical response. Using molecular dynamics simulations we have studied defect production in graphene membranes irradiated with 140 eV Ar ions up to a dose of 0.075 × 10{sup 14} ions/cm{sup 2} and different initial strains, from −0.25% (compressive strain) to 0.25% (tensile strain). For all strains, the number of defects increases linearly with dose with a defect production of about 80% (80 defects every 100 ions). Defects are mostly single vacancies and di-vacancies, although some higher order clusters are also observed. Two different types of di-vacancies have been identified, the most common one being two vacancies at first nearest neighbours distance. Differences in the total number of defects with the applied strain are observed which is related to the production of a higher number of di-vacancies under compressive strain compared to tensile strain. We attribute this effect to the larger out-of-plane deformations of compressed samples that could favor the production of defects in closer proximity to others.

  17. 38 CFR 1.896 - Publicizing vacancies.

    Science.gov (United States)

    2010-07-01

    ... PROVISIONS Part-Time Career Employment Program § 1.896 Publicizing vacancies. When applicants from outside the Federal service are desired, part-time vacancies may be publicized through various recruiting means, such as: (a) Federal Job Information Centers. (b) State Employment offices. (c) VA Recruiting...

  18. 22 CFR 506.6 - Publicizing vacancies.

    Science.gov (United States)

    2010-04-01

    ... Foreign Relations BROADCASTING BOARD OF GOVERNORS PART-TIME CAREER EMPLOYMENT PROGRAM § 506.6 Publicizing vacancies. When applicants from outside the Federal service are desired, part-time vacancies may be publicized through various recruiting means, such as: (a) Federal Job Information Centers. (b) State...

  19. A hybrid density functional view of native vacancies in gallium nitride.

    Science.gov (United States)

    Gillen, Roland; Robertson, John

    2013-10-09

    We investigated the transition energy levels of the vacancy defects in gallium nitride by means of a hybrid density functional theory approach (DFT). We show that, in contrast to predictions from a recent study on the level of purely local DFT, the inclusion of screened exchange stabilizes the triply positive charge state of the nitrogen vacancy for Fermi energies close to the valence band. On the other hand, the defect levels associated with the negative charge states of the nitrogen vacancy hybridize with the conduction band and turn out to be energetically unfavorable, except for high n-doping. For the gallium vacancy, the increased magnetic splitting between up-spin and down-spin bands due to stronger exchange interactions in sX-LDA pushes the defect levels deeper into the band gap and significantly increases the associated charge transition levels. Based on these results, we propose the ϵ(0| - 1) transition level as an alternative candidate for the yellow luminescence in GaN.

  20. Intrinsic defect complexes in CdTe and ZnTe

    Energy Technology Data Exchange (ETDEWEB)

    Carvalho, A., E-mail: alexandra.carvalho@epfl.ch [Ceramics Laboratory, Swiss Federal Institute of Technology (EPFL), CH-1015 Lausanne (Switzerland); Oberg, S. [Department of Mathematics, Lulea University of Technology, Lulea S-97187 (Sweden); Briddon, P.R. [School of Natural Sciences, University of Newcastle upon Tyne, Newcastle upon Tyne, NE1 7RU (United Kingdom)

    2011-08-31

    Radiation defects in CdTe and ZnTe are modeled from first principles. The most important intrinsic defects resulting from cation evaporation or displacement are cation vacancies and tellurium anti-sites, electrically active defects characterized by a low formation energy. The reactions between those two defects are investigated. Since cation vacancy clusters of less than four vacancies are not stable, it is argued that cation vacancy aggregation is not a dominant process in near-equilibrium conditions. In-grown or radiation-induced clusters of four cation vacancies may serve as a nucleation center for tellurium precipitation. The formation energy of these small voids is lower in ZnTe than in CdTe. Additionally, cation-anion divacancies are stable in ZnTe and in p-type CdTe.

  1. On the role of hydrogen filled vacancies on the embrittlement of zirconium: An ab initio investigation

    Energy Technology Data Exchange (ETDEWEB)

    Olsson, Pär A.T., E-mail: Par.Olsson@mah.se [Materials Science and Applied Mathematics, Malmö University, SE-205 06 Malmö (Sweden); Kese, Kwadwo; Alvarez Holston, Anna-Maria [Studsvik Nuclear Corporation, Box 556, SE-611 10 Nyköping (Sweden)

    2015-12-15

    In this work we report the results of an ab initio study of the influence of hydrogen filled vacancies on the mechanical properties of zirconium. The modelling shows that hydrogen filled vacancies contribute to a lowering of the surface energy and an increase in the unstable stacking fault energy, which implies a reduction in ductility. The increase in unstable stacking fault energy suggests that the defects promote a change in the dislocation glide mechanism from prismatic to basal slip. To investigate the cleavage energetics, we model the decohesion process. For describing the interplanar interaction we adopt an extended version of Rose's universal binding energy relation, which is found to reproduce the behaviour accurately. The results of the modelling imply that the work of fracture and peak stress decrease as a result of the presence of hydrogen filled vacancies.

  2. Oxygen vacancies dependent phase transition of Y{sub 2}O{sub 3} films

    Energy Technology Data Exchange (ETDEWEB)

    Yu, Pengfei; Zhang, Kan [Department of Materials Science, State Key Laboratory of Superhard Materials, and Key Laboratory of Automobile Materials, MOE, Jilin University, Changchun 130012 (China); Huang, Hao [Titanium Alloys Lab. Beijing Institute of Aeronautical Materials, Beijing 81-15 100095 (China); Wen, Mao, E-mail: Wenmao225@jlu.edu.cn [Department of Materials Science, State Key Laboratory of Superhard Materials, and Key Laboratory of Automobile Materials, MOE, Jilin University, Changchun 130012 (China); Li, Quan; Zhang, Wei; Hu, Chaoquan [Department of Materials Science, State Key Laboratory of Superhard Materials, and Key Laboratory of Automobile Materials, MOE, Jilin University, Changchun 130012 (China); Zheng, Weitao, E-mail: WTZheng@jlu.edu.cn [Department of Materials Science, State Key Laboratory of Automotive Simulation and Control and Key Laboratory of Automobile Materials, MOE, Jilin University, Changchun 130012 (China)

    2017-07-15

    Highlights: • Oxygen vacancies for Y{sub 2}O{sub 3} films increase monotonously with increasing T{sub s}. • Oxygen vacancies can promote the nucleation of monoclinic phase. • That monoclinic phase with oxygen deficiency is not thermodynamic stable at high temperature. • Phase transition from monoclinic to oxygen defective occurs at high concentrations of oxygen vacancies. • High hardness just appears in Y{sub 2}O{sub 3} films with mixed phase configurations. - Abstract: Y{sub 2}O{sub 3} films have great application potential in high-temperature metal matrix composite and nuclear engineering, used as interface diffusion and reaction barrier coating owing to their excellent thermal and chemical stability, high melting point and extremely negative Gibbs formation energy, and thus their structural and mechanical properties at elevated temperature are especially important. Oxygen vacancies exist commonly in yttrium oxide (Y{sub 2}O{sub 3}) thin films and act strongly on the phase structure and properties, but oxygen vacancies dependent phase transition at elevated temperature has not been well explored yet. Y{sub 2}O{sub 3} thin films with different oxygen vacancy concentrations have been achieved by reactive sputtering through varying substrate temperature (T{sub s}), in which oxygen vacancies increase monotonously with increasing T{sub s}. For as-deposited Y{sub 2}O{sub 3} films, oxygen vacancies present at high T{sub s} can promote the nucleation of monoclinic phase, meanwhile, high T{sub s} can induce the instability of monoclinic phase. Thus their competition results in forming mixed phases of cubic and monoclinic at high T{sub s}. During vacuum annealing at 1000 °C, a critical oxygen vacancy concentration is observed, below which phase transition from monoclinic to cubic takes place, and above which phase transfer from monoclinic to the oxygen defective phase (ICDD file no. 39-1063), accompanying by stress reversal from compressive to tensile and

  3. Point defects in hexagonal germanium carbide monolayer: A first-principles calculation

    Energy Technology Data Exchange (ETDEWEB)

    Ersan, Fatih [Department of Physics, Adnan Menderes University, 09100 Aydın (Turkey); Gökçe, Aytaç Gürhan [Department of Physics, Adnan Menderes University, 09100 Aydın (Turkey); Department of Physics, Dokuz Eylül University, 35160 İzmir (Turkey); Aktürk, Ethem, E-mail: ethem.akturk@adu.edu.tr [Department of Physics, Adnan Menderes University, 09100 Aydın (Turkey); Nanotechnology Application and Research Center, Adnan Menderes University, 09100 Aydın (Turkey)

    2016-12-15

    Highlights: • Semiconductor GeC turns into metal by introducing a carbon vacancy. • Semiconductor GeC becomes half-metal by a single Ge vacancy. • Band gap value of GeC system can be tuned in the range of 0.308–1.738 eV by antisite or Stone–Wales defects. - Abstract: On the basis of first-principles plane-wave calculations, we investigated the electronic and magnetic properties of various point defects including single Ge and C vacancies, Ge + C divacancy, Ge↔C antisites and the Stone–Wales (SW) defects in a GeC monolayer. We found that various periodic vacancy defects in GeC single layer give rise to crucial effects on the electronic and magnetic properties. The band gaps of GeC monolayer vary significantly from 0.308 eV to 1.738 eV due to the presence of antisites and Stone–Wales defects. While nonmagnetic ground state of semiconducting GeC turns into metal by introducing a carbon vacancy, it becomes half-metal by a single Ge vacancy with high magnetization (4 μ{sub B}) value per supercell. All the vacancy types have zero net magnetic moments, except single Ge vacancy.

  4. Magnesium Vacancy Segregation and Fast Pipe Diffusion for the ½{110} Edge Dislocation in MgO

    Science.gov (United States)

    Walker, A. M.; Zhang, F.; Wright, K.; Gale, J. D.

    2009-12-01

    The movement of point defects in minerals plays a key role in determining their rheological properties, both by permitting diffusional creep and by allowing recovery by dislocation climb. Point defect diffusion can also control the kinetics of phase transitions and grain growth, and can determine the rate of chemical equilibration between phases. Because of this, and the difficulties associated with experimental studies of diffusion, the simulation of point defect formation and migration has been a subject of considerable interest in computational mineral physics. So far, studies have concentrated on point defects moving through otherwise perfect crystals. In this work we examine the behavior of magnesium vacancies close to the core of an edge dislocation in MgO and find that the dislocation dramatically changes the behavior of the point defect. An atomic scale model of the ½{110} edge dislocation in MgO was constructed by applying the anisotropic linear elastic displacement field to the crystal structure and subsequently minimizing the energy of the crystal close to the dislocation core using a parameterized potential model. This process yielded the structure of an isolated edge dislocation in an otherwise perfect crystal. The energy cost associated with introducing magnesium vacancies around the dislocation was then mapped and compared to the formation energy of an isolated magnesium vacancy in bulk MgO. We find that the formation energy of magnesium vacancies around the dislocation mirrors the elastic strain field. Above the dislocation line σxx and σyy are negative and the strain field is compressional. Atoms are squeezed together to make room for the extra half plane effectively increasing the pressure in this region. Below the dislocation line σxx and σyy are positive and the strain field is dilatational. Planes of atoms are pulled apart to avoid a discontinuity across the glide plane and the effective pressure is decreased. In the region with a

  5. Effect of defects on the small polaron formation and transport properties of hematite from first-principles calculations.

    Science.gov (United States)

    Smart, Tyler J; Ping, Yuan

    2017-10-04

    Hematite (α-Fe2O3) is a promising candidate as a photoanode material for solar-to-fuel conversion due to its favorable band gap for visible light absorption, its stability in an aqueous environment and its relatively low cost in comparison to other prospective materials. However, the small polaron transport nature in α-Fe2O3 results in low carrier mobility and conductivity, significantly lowering its efficiency from the theoretical limit. Experimentally, it has been found that the incorporation of oxygen vacancies and other dopants, such as Sn, into the material appreciably enhances its photo-to-current efficiency. Yet no quantitative explanation has been provided to understand the role of oxygen vacancy or Sn-doping in hematite. We employed density functional theory to probe the small polaron formation in oxygen deficient hematite, N-doped as well as Sn-doped hematite. We computed the charged defect formation energies, the small polaron formation energy and hopping activation energies to understand the effect of defects on carrier concentration and mobility. This work provides us with a fundamental understanding regarding the role of defects on small polaron formation and transport properties in hematite, offering key insights into the design of new dopants to further improve the efficiency of transition metal oxides for solar-to-fuel conversion.

  6. Effect of defects on the small polaron formation and transport properties of hematite from first-principles calculations

    Science.gov (United States)

    Smart, Tyler J.; Ping, Yuan

    2017-10-01

    Hematite (α-Fe2O3) is a promising candidate as a photoanode material for solar-to-fuel conversion due to its favorable band gap for visible light absorption, its stability in an aqueous environment and its relatively low cost in comparison to other prospective materials. However, the small polaron transport nature in α-Fe2O3 results in low carrier mobility and conductivity, significantly lowering its efficiency from the theoretical limit. Experimentally, it has been found that the incorporation of oxygen vacancies and other dopants, such as Sn, into the material appreciably enhances its photo-to-current efficiency. Yet no quantitative explanation has been provided to understand the role of oxygen vacancy or Sn-doping in hematite. We employed density functional theory to probe the small polaron formation in oxygen deficient hematite, N-doped as well as Sn-doped hematite. We computed the charged defect formation energies, the small polaron formation energy and hopping activation energies to understand the effect of defects on carrier concentration and mobility. This work provides us with a fundamental understanding regarding the role of defects on small polaron formation and transport properties in hematite, offering key insights into the design of new dopants to further improve the efficiency of transition metal oxides for solar-to-fuel conversion.

  7. Surface defects and chemistry on the SnO2(110) surface

    Science.gov (United States)

    Cox, David F.

    1990-01-01

    A variety of ultrahigh vacuum (UHV) surface science techniques have been used to characterize the structural, electronic and chemical properties of SnO2(110), a model catalytic surface. Two types of surface oxygen vacancies have been identified, each associated with different band gap (defect) electronic states. Adsorption experiments show that the interaction of simple gases with this surface occurs primarily through these oxygen vacancies and can show site-specificity to only one of the two types of vacancies.

  8. Vacancy profile in reverse osmosis membranes studied by positron annihilation lifetime measurements and molecular dynamics simulations

    Science.gov (United States)

    Shimazu, A.; Goto, H.; Shintani, T.; Hirose, M.; Suzuki, R.; Kobayashi, Y.

    2013-06-01

    The positron annihilation technique using a slow positron beam can be used for the study of the vacancy profiles in typical reverse osmosis (RO) membranes. In this study, the vacancy profile in the polyamide membrane that exhibits a high permselectivity between ions and water was studied using the positron annihilation technique and molecular dynamics simulations. Ortho-positronium (o-Ps) lifetimes in the surface region of the membranes were evaluated by using a slow positron beam. The diffusion behavior of Na+ and water in the polyamides was simulated by molecular dynamics (MD) methods using the TSUBAME2 supercomputer at the Tokyo Institute of Technology and discussed with the vacancy profile probed by the o-Ps. The results suggested that the large hydration size of Na+ compared to the vacancy size in the polyamides contributes to the increased diffusivity selectivity of water/Na+ that is related to the NaCl desalination performance of the membrane. Both the hydration size of the ions and the vacancy size appeared to be significant parameters to discuss the diffusivity selectivity of water/ions in typical polyamide membranes.

  9. Vacancy Duration, Wage Offers, and Job Requirements

    DEFF Research Database (Denmark)

    Eriksson, Tor Viking; Chen, Long-Hwa

    is concerned with how vacancy durations vary with firms' minimum wage offers and minimum job requirements (regarding education, skills, age, gender and earlier work experience). The empirical analysis is based on ten employer surveys carried out by the DGBAS on Taiwan during the period 1996-2006. We estimate...... logistic discrete hazard models with a rich set of job and firm characteristics as explanatory variables. The results show that vacancies associated with higher wage offers take, ceteris paribus, longer to be filled. The impact of firms' wage offers and credential requirements does not vary over...... the business cycle. However, firms vary their skills requirements over the business cycle: our empirical analysis shows that, for a given wage offer, requirements are stricter in recessions and downturns. Separating between reasons for posting vacancies turned out important in explaining differences in vacancy...

  10. Defect-induced change of temperature-dependent elastic constants in BCC iron

    Energy Technology Data Exchange (ETDEWEB)

    Gao, N.; Setyawan, W.; Zhang, S. H.; Wang, Z. G.

    2017-07-01

    The effects of radiation-induced defects (randomly distributed vacancies, voids, and interstitial dislocation loops) on temperature-dependent elastic constants, C11, C12, and C44 in BCC iron, are studied with molecular dynamics method. The elastic constants are found to decrease with increasing temperatures for all cases containing different defects. The presence of vacancies, voids, or interstitial loops further decreases the elastic constants. For a given number of point defects, the randomly distributed vacancies show the strongest effect compared to voids or interstitial loops. All these results are expected to provide useful information to combine with experimental results for further understanding of radiation damage.

  11. A computational modelling study of oxygen vacancies at LaCoO3 perovskite surfaces.

    Science.gov (United States)

    Khan, S; Oldman, R J; Corà, F; Catlow, C R A; French, S A; Axon, S A

    2006-11-28

    Atomistic computational modelling of the surface structure of the catalytically-active perovskite LaCoO(3) has been undertaken in order to develop better models of the processes involved during catalytic oxidation processes. In particular, the energetics of creating oxygen ion vacancies at the surface have been investigated for the three low index faces (100), (110) and (111). Two mechanisms for vacancy creation have been considered involving dopant Sr(2+) cations at the La(3+) site and reduction of Co(3+) to Co(2+). For both mechanisms, there is a general tendency that the smaller the cation defect separation, the lower the energy of the cluster, as would be expected from simple electrostatic considerations. In addition, there are clear indications that oxygen vacancies are more easily created at the surface than in the bulk. The results also confirm that the presence of defects strongly influences crystal morphology and surface chemistry. The importance of individual crystal surfaces in catalysis is discussed in terms of the energetics for the creation of oxygen vacancies.

  12. Vacancy-impurity centers in diamond: prospects for synthesis and applications

    Science.gov (United States)

    Ekimov, E. A.; Kondrin, M. V.

    2017-06-01

    The bright luminescence of impurity-vacancy complexes, combined with high chemical and radiation resistance, makes diamond an attractive platform for the production of single-photon emitters and luminescent biomarkers for applications in nanoelectronics and medicine. Two representatives of this kind of defects in diamond, silicon-vacancy (SiV) and germanium-vacancy (GeV) centers, are discussed in this review; their similarities and differences are demonstrated in terms of the more thoroughly studied nitrogen-vacancy (NV) complexes. The recent discovery of GeV luminescent centers opens a unique opportunity for the controlled synthesis of single-photon emitters in nanodiamonds. We demonstrate prospects for the high-pressure high-temperature (HPHT) technique to create single-photon emitters, not only as an auxiliary to chemical vapor deposition (CVD) and ion-implantation methods but also as a primary synthesis tool for producing color centers in nanodiamonds. Besides practical applications, comparative studies of these two complexes, which belong to the same structural class of defects, have a fundamental importance for deeper understanding of shelving levels, the electronic structure, and optical properties of these centers. In conclusion, we discuss several open problems regarding the structure, charge state, and practical application of these centers, which still require a solution.

  13. The effects of defects on copper melting under hydrostatic and shock loading

    Energy Technology Data Exchange (ETDEWEB)

    Luo, Shengnian [Los Alamos National Laboratory; An, Qi [Los Alamos National Laboratory; Germann, Timothy C [Los Alamos National Laboratory; Han, Li - Bo [USTC

    2009-07-24

    With molecular dynamics (MD) simulations, we investigate the effects of defects on Cu melting under hydrostatic and shock wave loading. We explore preexistent defects including vacancies, stacking faults and grain boundaries, as well as shock-induced defects. Depending on defect characteristics (energy and concentration), defects may have negligible or considerable effects on melting at MD scales However, it is expected that defects have more pronounced effects at heating rates lower than the MD rates.

  14. Defect identification in semiconductors with positron annihilation: experiment and theory

    Science.gov (United States)

    Tuomisto, Filip

    2015-03-01

    Positron annihilation spectroscopy is a very powerful technique for the detection, identification and quantification of vacancy-type defects in semiconductors. In the past decades, it has been used to reveal the relationship between opto-electronic properties and specific defects in a wide variety of materials - examples include parasitic yellow luminescence in GaN, dominant acceptor defects in ZnO and broad-band absorption causing brown coloration in natural diamond. In typical binary compound semiconductors, the selective sensitivity of the technique is rather strongly limited to cation vacancies that possess significant open volume and suitable charge (negative of neutral). On the other hand, oxygen vacancies in oxide semiconductors are a widely debated topic. The properties attributed to oxygen vacancies include the inherent n-type conduction, poor p-type dopability, coloration (absorption), deep level luminescence and non-radiative recombination, while the only direct experimental evidence of their existence has been obtained on the crystal surface. We will present recent advances in combining state-of-the-art positron annihilation experiments and ab initio computational approaches. The latter can be used to model both the positron lifetime and the electron-positron momentum distribution - quantities that can be directly compared with experimental results. We have applied these methods to study vacancy-type defects in III-nitride semiconductors (GaN, AlN, InN) and oxides such as ZnO, SnO2, In2O3andGa2O3. We will show that cation-vacancy-related defects are important compensating centers in all these materials when they are n-type. In addition, we will show that anion (N, O) vacancies can be detected when they appear as complexes with cation vacancies.

  15. First principles study of effects of vacancies on electronic, magnetic and optical properties of InN nanosheet

    Science.gov (United States)

    Farzan, M.; Elahi, S. M.; Abolhassani, M. R.; Salehi, H.

    2017-05-01

    Based on the first principle study within the generalized gradient approximation (GGA) in the density functional theory (DFT) implemented in Wien2k code, the effects of vacancies on electronic, magnetic and optical properties of InN nanosheet were investigated. We found that the vacancies in InN nanosheet induce spin polarized states in the band gap, and VN-defect, VIn-defect and VIn&N-defect induce local magnetic moments of (-0.01)μB , 3.0μB and 2.0μB , respectively. Also, we calculated the dielectric function, refraction index, extinction index, reflectivity, absorption coefficient, optical conductivity and energy loss function of the perfect InN nanosheet and VN-defect, VIn-defect and VIn&N-defect of InN nanosheet for both polarization directions of light, i.e. E||x (electric field parallel to nanosheet) and E||z (electric field perpendicular to nanosheet). Our results show that InN nanosheet is a semiconductor which is dependent on the type of vacancies and that the optical properties of perfect and defective InN nanosheets are anisotropic for both polarization states.

  16. The interplay between dopants and oxygen vacancies in the magnetism of V-doped TiO2

    KAUST Repository

    Grau-Crespo, Ricardo

    2011-08-03

    Density functional theory calculations indicate that the incorporation of V into Ti lattice positions of rutile TiO2 leads to magnetic V 4 + species, but the extension and sign of the coupling between dopant moments confirm that ferromagnetic order cannot be reached via low-concentration doping in the non-defective oxide. Oxygen vacancies can introduce additional magnetic centres, and we show here that one of the effects of vanadium doping is to reduce the formation energies of these defects. In the presence of both V dopants and O vacancies all the spins tend to align with the same orientation. We conclude that V doping favours the ferromagnetic behaviour of TiO2 not only by introducing spins associated with the dopant centres but also by increasing the concentration of oxygen vacancies with respect to the pure oxide. © 2001 IOP Publishing Ltd.

  17. Defect-Tolerant Monolayer Transition Metal Dichalcogenides

    DEFF Research Database (Denmark)

    Pandey, Mohnish; Rasmussen, Filip Anselm; Kuhar, Korina

    2016-01-01

    -principles investigation of defect tolerance in 29 monolayer transition metal dichalcogenides (TMDs) of interest for nanoscale optoelectronics. We find that the TMDs based on group VI and X metals form deep gap states upon creation of a chalcogen (S, Se, Te) vacancy, while the TMDs based on group IV metals form only...... shallow defect levels and are thus predicted to be defect-tolerant. Interestingly, all the defect sensitive TMDs have valence and conduction bands with a very similar orbital composition. This indicates a bonding/antibonding nature of the gap, which in turn suggests that dangling bonds will fall inside...

  18. Water adsorption on the stoichiometric and defected Fe(110) surfaces

    Science.gov (United States)

    Ossowski, Tomasz; Da Silva, Juarez L. F.; Kiejna, Adam

    2018-02-01

    The adsorption of water molecules on defect-free (called here as stoichiometric) and defected Fe(110) surfaces has been investigated using density functional theory (DFT) calculations. It is found that on the stoichiometric surface H2O molecules do not dissociate spontaneously and adsorbs flat on top of the surface Fe atom. By studying different orientations of the flat lying molecule in different adsorption sites it is found that some of them are degenerated in energy thus suggesting a possibility of molecule rotation around direction normal to the surface. At the vacancy defected surface the water molecule favors undercoordinated adsorption sites at or next to the vacancy edge - not the ones in the stoichiometric region of the surface. Moreover, similarly to the stoichiometric surface, at defected one some different configurations are degenerated in energy, making possible molecules circling around the vacancy. The influence of the van der Waals interactions on the adsorption properties of the system is also considered and discussed.

  19. Performance comparison of ideal and defected bilayer graphene nanoribbon FETs

    Science.gov (United States)

    Shamloo, Hassan; Faez, Rahim; Nazari, Atefeh

    2017-11-01

    Bilayer graphene has a zero bandgap as the same as monolayer graphene, and thus behaves like a semimetal. Recent studies have shown different methods for opening bandgap of bilayer graphene. One of the opening bandgap methods is using graphene nanoribbons. By applying a defect, there is more increase on band gap of a double-gated armchair bilayer (BL) graphene nanoribbon (GNR) field effect transistor (BLGNRFET). In this paper, a double-gated armchair BLGNRFET with one single vacancy (1SV) defect (so-called 1SVBLGNRFET) on top layer studied and compared with Ideal BLGNRFET (No defect). The results show that BLGNRFET with a single vacancy (SV) defect in one of layers (top layer) has a larger bandgap than Ideal BLGNRFET. The proposed new structure of BLGNRFET, which has one single vacancy defect in one of layers, shows that a defect in one of layers of BLGNRFET rarely affects the other layer of BLGNRFET. The proposed structure with one single vacancy (SV) defect (so-called 1SVBLGNRFET) has 94% larger (ION /IOFF ) ratio than (No defect) Ideal structure BLGNRFET but this increase of (ION /IOFF) ratio still remains insufficient for obtaining an acceptable (ION /IOFF) ratio in CMOS performance. The energy band structure of nanoribbon is obtained by using an approximation tight-binding (TB) method. Transfer characteristic of the transistor is calculated with Poisson-Schrodinger equation self-consistently by using Non- Equilibrium Green Function (NEGF) and in the real space approach.

  20. Contributions of oxygen vacancies and titanium interstitials to band-gap states of reduced titania

    Science.gov (United States)

    Li, Jingfeng; Lazzari, Rémi; Chenot, Stéphane; Jupille, Jacques

    2018-01-01

    The spectroscopic fingerprints of the point defects of titanium dioxide remain highly controversial. Seemingly indisputable experiments lead to conflicting conclusions in which oxygen vacancies and titanium interstitials are alternately referred to as the primary origin of the Ti 3 d band-gap states. We report on experiments performed by electron energy loss spectroscopy whose key is the direct annealing of only the very surface of rutile TiO2(110 ) crystals and the simultaneous measurement of its temperature via the Bose-Einstein loss/gain ratio. By surface preparations involving reactions with oxygen and water vapor, in particular, under electron irradiation, vacancy- and interstitial-related band-gap states are singled out. Off-specular measurements reveal that both types of defects contribute to a unique charge distribution that peaks in subsurface layers with a common dispersive behavior.

  1. Recombination Cross Section for Interstitials and Vacancies as a Function of Vacancy Concentration

    DEFF Research Database (Denmark)

    Leffers, Torben; Singh, Bachu Narain

    1981-01-01

    the actual recombination event. This makes it possible to cover the range of vacancy concentrations from very high values down to 10−6 and to include the case where interstitials and vacancies are equally mobile. We are therefore in a position to establish the dependence of Ziv, on the various relevant...

  2. Defects in hyperpure Fe-based alloys created by 3 MeV e{sup -}-irradiation

    Energy Technology Data Exchange (ETDEWEB)

    Li, X.H.; Moser, P. [CEA Centre d`Etudes de Grenoble, 38 (France). Dept. de Recherche Fondamentale sur la Matiere Condensee; Akamatsu, M.; Van Duysen, C. [Electricite de France (EDF), 77 - Ecuelles (France)

    1994-12-31

    Information about vacancy defects created in RPV (Reactor Pressure Vessels) steels after neutron irradiations are obtained via a simulation: the RPV steels are simulated by a series of high purity Fe-based alloys; the neutron irradiation is simulated by a 3 MeV electron irradiation; vacancy defects characteristics are obtained by positron lifetime techniques. Irradiations are made at 150 or 288 deg C, with a dose of 4*10{sup 19} e-/cm{sup 2}, and followed by isochronal annealing in the range 20-500 deg C. The observed vacancy defects are single trapped vacancies and small vacancy clusters, the size of which being lower than 10 empty atomic volumes (vacancy clusters containing more than 50 empty atomic volumes were never found). A large recovery step is observed between 200 and 400 deg C, after 150 deg C irradiation and attributed to vacancy-impurity detrapping, and also, vacancy cluster evaporation. The influence of C, Cu and Mo are presented. These results are in agreement with a model supposing, in pure Fe, single vacancy migration at -50 deg C and vacancy-impurity detrapping at 200 deg C. (authors). 4 figs., 15 refs.

  3. Comparison of the Impact of Zinc Vacancies on Charge Separation and Charge Transfer at ZnO/Sexithienyl and ZnO/Fullerene Interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Li, Hong [School of Chemistry and Biochemistry and Center for Organic Photonics and Electronics, Georgia Institute of Technology, Atlanta GA 30332-0400 USA; Bredas, Jean-Luc [Solar and Photovoltaics Engineering Research Center, Physical Science and Engineering Division, King Abdullah University of Science and Technology-KAUST, Thuwal 23955-6900 Kingdom of Saudi Arabia

    2015-11-09

    The impact of surface zinc vacancies on charge transfer and charge separation at donor/ZnO and acceptor/ZnO interfaces is identified via density functional theory calculations. The results show their effect to be related to the stronger internal electric field present near these vacancies. Thus, such surface defects can have a significant negative impact on the performance of hybrid solar cells using ZnO as electron acceptors.

  4. A comparative study on defect estimation using XPS and Raman spectroscopy in few layer nanographitic structures.

    Science.gov (United States)

    Ganesan, K; Ghosh, Subrata; Gopala Krishna, Nanda; Ilango, S; Kamruddin, M; Tyagi, A K

    2016-08-10

    Defects in planar and vertically oriented nanographitic structures (NGSs) synthesized by plasma enhanced chemical vapor deposition (PECVD) have been investigated using Raman and X-ray photoelectron spectroscopy. While Raman spectra reveal the dominance of vacancy and boundary type defects respectively in vertical and planar NGSs, XPS provides additional information on vacancy related defect peaks in the C 1s spectrum, which originate from non-conjugated carbon atoms in the hexagonal lattice. Although an excellent correlation prevails between these two techniques, our results show that estimation of surface defects by XPS is more accurate than Raman analysis. Nuances of these techniques are discussed in the context of assessing defects in nanographitic structures.

  5. Ferromagnetism in Silicon Single Crystals with Positively Charged Vacancy Clusters

    Science.gov (United States)

    Liu, Yu; Zhang, Xinghong; Yuan, Quan; Han, Jiecai; Zhou, Shengqiang; Song, Bo

    Defect-induced ferromagnetism provides an alternative for organic and semiconductor spintronics. Here, we investigated the magnetism in Silicon after neutron irradiation and try to correlate the observed magnetism to particular defects in Si. Commercially available p-type Si single crystal wafer is cut into pieces for performing neutron irradiations. The magnetic impurities are ruled out as they can not be detected by secondary ion mass spectroscopy. With positron annihilation lifetime spectroscopy, the positron trapping center corresponding to lifetime 375 ps is assigned to a kind of stable vacancy clusters of hexagonal rings (V6) and its concentration is enhanced by increasing neutron doses. After irradiation, the samples still show strong diamagnetism. The weak ferromagnetic signal in Si after irradiation enhances and then weakens with increasing irradiation doses. The saturation magnetization at room temperature is almost the same as that at 5 K. The X-ray magnetic circular dichroism further provides the direct evidence that Silicon is the origin of this ferromagnetism. Using first-principles calculations, it is found that positively charged V6 brings the spin polarization and the defects have coupling with each other. The work is financially supported by the Helmholtz Postdoc Programme (Initiative and Networking Fund, PD-146).

  6. Palladium-defect complexes in diamond and silicon carbide

    Energy Technology Data Exchange (ETDEWEB)

    Abiona, A. A., E-mail: adurafimihan.abiona@gmail.com; Kemp, W.; Timmers, H. [University of New South Wales, Canberra, School of Physical, Environmental and Mathematical Sciences (Australia); Bharuth-Ram, K. [Durban University of Technology, Physics Department (South Africa)

    2015-04-15

    Time Differential Perturbed Angular Correlations (TDPAC) studies, supported by Density Functional Theory (DFT) modelling, have shown that palladium atoms in silicon and germanium pair with vacancies. Building on these results, here we present DFT predictions and some tentative TDPAC results on palladium-defect complexes and site locations of palladium impurities in diamond and silicon carbide. For both diamond and silicon carbide, the DFT calculations predict that a split-vacancy V-PdBI-V complex is favoured, with the palladium atom on a bond-centred interstitial site having a nearest-neighbour semi-vacancy on either side. Consistent with experimental results, this configuration is also assigned to palladium complexes in silicon and germanium. For silicon carbide, the DFT modelling predicts furthermore that a palladium atom in replacing a carbon atom moves to a bond-centred interstitial site and pairs with a silicon vacancy to form a complex that is more stable than that of a palladium atom which replaces a silicon atom and then moves to a bond-centred interstitial site pairings with a carbon vacancy. These two competing alternatives differ by 8.94 eV. The favourable pairing with a silicon vacancy is also supported independently by TRIM Monte Carlo calculations, which predict that more silicon vacancies than carbon vacancies are created during heavy ion. implantation.

  7. First-principles study on mono-vacancy self diffusion and recovery in tungsten crystal

    Energy Technology Data Exchange (ETDEWEB)

    Wen, Shu long [Key Laboratory of Advanced Technology of Materials (Ministry of Education), Superconductivity and New Energy R& D Ceter, Southwest JiaoTong University, Chengdu, Sichuan 610031 (China); Chen, Ji ming; Liu, Xiang [Fusion Science of Southwestern Institute of Physics, Chengdu, Sichuan 610041 (China); Zhu, Hao; Chang, Hong yan [Key Laboratory of Advanced Technology of Materials (Ministry of Education), Superconductivity and New Energy R& D Ceter, Southwest JiaoTong University, Chengdu, Sichuan 610031 (China); Huang, Zheng, E-mail: zhhuang@swjtu.edu.cn [Key Laboratory of Advanced Technology of Materials (Ministry of Education), Superconductivity and New Energy R& D Ceter, Southwest JiaoTong University, Chengdu, Sichuan 610031 (China); Pan, Min, E-mail: mpan@swjtu.edu.cn [Key Laboratory of Advanced Technology of Materials (Ministry of Education), Superconductivity and New Energy R& D Ceter, Southwest JiaoTong University, Chengdu, Sichuan 610031 (China); Western Superconducting Technologies Co., Ltd., Xi’an, Shanxi 710018 (China); Zhao, Yong [Key Laboratory of Advanced Technology of Materials (Ministry of Education), Superconductivity and New Energy R& D Ceter, Southwest JiaoTong University, Chengdu, Sichuan 610031 (China)

    2016-11-01

    Highlights: • The migration barrier energy E{sub m} of vacancy indicated that the optimum diffusion paths would exist in the diffusion process. • The Frenkel pair’s recovery had a close correlation with the “I–V” distance and within a range of 1.86–2.08 eV. • The self-recovery region has an ellipsoid profile with the semiminor axis of 2.7 Å and the semimajor axis of 5.5 Å. • The probability for the vacancy migration was closely assosiated with the E{sub m} and the working temperature. - Abstract: The point defects behavior becomes one of the most basic issues under the challenge of fusion environment. The recovery mechanisms of Frenkel pair defects and the self-diffusion coefficient of mono-vacancy in bulk bcc tungsten were researched by the first principle calculations. The calculation of migration energy curves for <111> SIAs indicated that the process of the Frenkel pair recovery had a close correlation with the “I–V” distance, and the migration barrier energies E{sub m} was within a limit range of 1.86–2.08 eV. It was found that the self-recovery region had an ellipsoid profile with the semiminor axis of 2.7 Å and the semimajor axis of 5.5 Å. The self-diffusion coefficients of the mono-vacancy were calculated and the results showed that the probability for the vacancy migration was not only associated with the E{sub m} but also the temperature being challenged.

  8. Point Defects in Binary Laves-Phase Alloys

    Energy Technology Data Exchange (ETDEWEB)

    Liaw, P.K.; Liu, C.T.; Pike, L.M.; Zhu, J.H.

    1999-01-11

    Point defects in the binary C15 NbCrQ and NbCoz, and C 14 NbFe2 systems on both sides of stoichiometry were studied by both bulk density and X-ray Iattiee parameter measurements. It was found that the vacancy concentrations in these systems after quenching from 1000"C are essentially zero. The constitutional defects on both sides of stoichiometry for these systems were found to be of the anti-site type in comparison with the model predictions. Thermal vacancies exhibiting a maximum at the stoichiometric composition were obtained in NbCr2 Laves phase alloys after quenching from 1400"C. However, there are essentially no thermal vacancies in NbFe2 alloys after quenching from 1300oC. Anti-site hardening was found on both sides of stoichiometry for all the tie Laves phase systems studied, while the thermal vacancies in NbCr2 alloys quenched from 1400'C were found to soften the Laves phase. The anti-site hardening of the Laves phases is similar to that of the B2 compounds and the thermal vacancy softening is unique to the Laves phase. Neither the anti-site defects nor the thermal vacancies affect the fracture toughness of the Laves phases significantly.

  9. Simulation of the structure of vacancies in high angle grain boundaries

    Energy Technology Data Exchange (ETDEWEB)

    Bristowe, P.D.; Brokman, A.; Spaepen, F.; Balluffi, R.W.

    1980-06-01

    Since the modeling approach used in an earlier work is used at an atomic level, this is the most appropriate and reliable technique available. To complement this study, however, we have also employed a hard sphere dynamic model and a bubble raft model because in the past they have provided useful qualitative insight into the structure of a variety of defects in two-dimensional crystalline and amorphous systems. The computed results form part of a wider investigation of vacancies and interstitials in various grain boundaries in which the binding energies are analyzed and related to the defect structure and form of the interatomic potential.

  10. Linkage of oxygen deficiency defects and rare earth concentrations in silica glass optical fiber probed by ultraviolet absorption and laser excitation spectroscopy.

    Science.gov (United States)

    Liu, Y-S; Galvin, T C; Hawkins, T; Ballato, J; Dong, L; Foy, P R; Dragic, P D; Eden, J G

    2012-06-18

    Ultraviolet absorption measurements and laser excitation spectroscopy in the vicinity of 248 nm provide compelling evidence for linkages between the oxygen deficiency center (ODC) and rare earth concentrations in Yb and Er-doped glass optical fibers. Investigations of YAG-derived and solution-doped glass fibers are described. For both Yb and Er-doped fibers, the dependence of Type II ODC absorption on the rare earth number density is approximately linear, but the magnitude of the effect is greater for Yb-doped fibers. Furthermore, laser excitation spectra demonstrate unambiguously the existence of an energy transfer mechanism coupling an ODC with Yb(3+). Photopumping glass fibers with a Ti:sapphire laser/optical parametric amplifier system, tunable over the 225-265 nm region, or with a KrF laser at 248.4 nm show: 1) emission features in the 200-1100 nm interval attributable only to the ODC (Type II) defect or Yb(3+), and 2) the excitation spectra for ODC (II) emission at ~280 nm and Yb(3+) fluorescence (λ ~1.03 μm) to be, within experimental uncertainty, identical. The latter demonstrates that, when irradiating Yb-doped silica fibers between ~240 and 255 nm, the ODC (II) defect is at least the primary precursor to Yb(3+) emission. Consistent with previous reports in the literature, the data show the ODC (II) absorption spectrum to have a peak wavelength and breadth of ~246 nm and ~19 nm (FWHM). Experiments also reveal that, in the absence of Yb, incorporating either Al(2)O(3) or Y(2)O(3) into glass fibers has a negligible impact on the ODC concentration. Not only do the data reported here demonstrate the relationship between the ODC (II) number density and the Yb doping concentration, but they also suggest that the appearance of ODC defects in the fiber is associated with the introduction of Yb and the process by which the fiber is formed.

  11. Quantum computing with defects.

    Science.gov (United States)

    Weber, J R; Koehl, W F; Varley, J B; Janotti, A; Buckley, B B; Van de Walle, C G; Awschalom, D D

    2010-05-11

    Identifying and designing physical systems for use as qubits, the basic units of quantum information, are critical steps in the development of a quantum computer. Among the possibilities in the solid state, a defect in diamond known as the nitrogen-vacancy (NV(-1)) center stands out for its robustness--its quantum state can be initialized, manipulated, and measured with high fidelity at room temperature. Here we describe how to systematically identify other deep center defects with similar quantum-mechanical properties. We present a list of physical criteria that these centers and their hosts should meet and explain how these requirements can be used in conjunction with electronic structure theory to intelligently sort through candidate defect systems. To illustrate these points in detail, we compare electronic structure calculations of the NV(-1) center in diamond with those of several deep centers in 4H silicon carbide (SiC). We then discuss the proposed criteria for similar defects in other tetrahedrally coordinated semiconductors.

  12. Predicting oxygen vacancy non-stoichiometric concentration in perovskites from first principles

    Energy Technology Data Exchange (ETDEWEB)

    Luo, Heng [Department of Mechanical Engineering, Boston University, Boston, MA 02215 (United States); Shin, Yongwoo [Department of Mechanical Engineering, Boston University, Boston, MA 02215 (United States); Division of Materials Science and Engineering, Boston University, Brookline, MA 02446 (United States); Yu, Yang; Cetin, Deniz [Division of Materials Science and Engineering, Boston University, Brookline, MA 02446 (United States); Ludwig, Karl [Division of Materials Science and Engineering, Boston University, Brookline, MA 02446 (United States); Department of Physics, Boston University, Boston, MA 02215 (United States); Pal, Uday; Basu, Soumendra N.; Gopalan, Srikanth [Department of Mechanical Engineering, Boston University, Boston, MA 02215 (United States); Division of Materials Science and Engineering, Boston University, Brookline, MA 02446 (United States); Lin, Xi, E-mail: linx@bu.edu [Department of Mechanical Engineering, Boston University, Boston, MA 02215 (United States); Division of Materials Science and Engineering, Boston University, Brookline, MA 02446 (United States)

    2014-12-30

    Highlights: • Prediction of materials properties from first principles. • Oxygen vacancy non-stoichiometric concentration transition between the surface and bulk phases. • Controlled defect concentrations via materials design. - Abstract: Formation of oxygen vacancies by introducing various mixed-valent cation dopants is a common practice to improve the cathode performance in solid oxide fuel cells. A computational procedure is developed in this work to predict the equilibrium oxygen vacancy non-stoichiometric concentrations at experimentally relevant temperatures and oxygen partial pressures for both bulk and surface oxide phases. The calculations are based on the first-principles density functional theory and a constrained free-energy functional. Quantitative agreements are found by direct comparisons to the thermogravimetry and solid electrolyte coulometry measurements for the strontium-doped lanthanum cobalt iron oxides at different compositions. Our results indicate that the oxygen vacancies are energetically stabilized at surfaces for all temperatures and all oxygen partial pressures, while such surface stabilization effects become stronger at higher temperatures and lower oxygen partial pressures.

  13. Toward Switchable Photovoltaic Effect via Tailoring Mobile Oxygen Vacancies in Perovskite Oxide Films.

    Science.gov (United States)

    Ge, Chen; Jin, Kui-Juan; Zhang, Qing-Hua; Du, Jian-Yu; Gu, Lin; Guo, Hai-Zhong; Yang, Jing-Ting; Gu, Jun-Xing; He, Meng; Xing, Jie; Wang, Can; Lu, Hui-Bin; Yang, Guo-Zhen

    2016-12-21

    The defect chemistry of perovskite oxides involves the cause to most of their abundant functional properties, including interface magnetism, charge transport, ionic exchange, and catalytic activity. The possibility to achieve dynamic control over oxygen anion vacancies offers a unique opportunity for the development of appealing switchable devices, which at present are commonly based on ferroelectric materials. Herein, we report the discovery of a switchable photovoltaic effect, that the sign of the open voltage and the short circuit current can be reversed by inverting the polarity of the applied field, upon electrically tailoring the distribution of oxygen vacancies in perovskite oxide films. This phenomenon is demonstrated in lateral photovoltaic devices based on both ferroelectric BiFeO 3 and paraelectric SrTiO 3 films, under a reversed applied field whose magnitude is much smaller than the coercivity value of BiFeO 3 . The migration of oxygen vacancies was directly observed by employing an advanced annular bright-field scanning transmission electron microscopy technique with in situ biasing equipment. We conclude that the band bending induced by the motion of oxygen vacancies is the driving force for the reversible switching between two photovoltaic states. The present work can provide an active path for the design of novel switchable photovoltaic devices with a wide range of transition metal oxides in terms of the ionic degrees of freedom.

  14. Investigation of vacancy damage influence on He diffusion in apatite: implication for the (U-Th)/He thermochronometer

    Science.gov (United States)

    Gautheron, Cécile; Gerin, Chloé; Bachelet, Cyril; Mbongo Djimbi, Duval; Seydoux-Guillaume, Anne-Magali; Tassan-Got, Laurent; Roques, Jérôme; Garrido, Frédérico

    2017-04-01

    Helium diffusion in minerals rich in actinides, especially apatite, is considered as strongly impacted by damage, even at low U-Th content. However, no direct evidence exists neither about such an impact nor the damage topology. To better understand the impact of damage on He diffusion, we conducted a study on vacancy damage in apatite, at nanometric to atomic scales, using several methodologies [1]. We investigate the role of vacancy damage that are the one created during alpha decay. Firstly, Transmission Electron Microscopy (TEM) was used to image the damage structure done by He implantation in the first 200 nm below the surface of apatite crystal. TEM images present no visible damage zone at nano-scale, implying that the created damage corresponds well to Frenkel defects (vacancies and interstitials). Secondly, to test the damage impact on diffusion and the trapping efficiency, we conduct both experimental and theoretical studies. Diffusion experiments were performed on He implanted samples by mapping He concentration vs. depth profiles using Elastic Recoil Detection Analysis (ERDA). After measurement of implanted-He profiles and He concentrations, the samples were heated in order to diffuse the implanted profile. The obtained He vs. depth heated profiles and He concentrations reveal the impact of damage on He diffusivity. The results can only be explained by a model where diffusion depends on damage dose, taking into account He trapping in vacancies and damage interconnectivity at higher damage dose. Thirdly, Density Functional Theory (DFT) calculations were performed to simulate a vacancy in a F-apatite crystal, and results are compared with an undamaged apatite cell [2]. The structure becomes slightly deformed by the vacancy and the insertion energy of a He atom in the vacancy is lower than for an usual insertion site. Accordingly, the additional energy for a He atom to jump out of the vacancy is in good agreement with published estimates. This calculation

  15. Experimental and theoretical investigations of cadmium diffusion in vacancy-rich Cu(In, Ga)Se2 material

    Science.gov (United States)

    Biderman, Norbert J.

    Copper indium gallium selenide (Cu(In,Ga)Se2 or CIGS) has become a significant topic of research and development for photovoltaic application. CIGS photovoltaic devices have demonstrated record conversion efficiencies however are still below the maximum solar conversion efficiency. Losses in performance have been attributed structural defects including vacancies, doping, grain boundaries, and compositional non-uniformity that are poorly understood and controlled. The cadmium sulfide (CdS) buffer layer plays a critical role in high-performance CIGS photovoltaic devices, serving as the n-type component of the p-n junction formed with the p-type CIGS absorber layer. Cadmium diffusion into the CIGS surface during CdS deposition creates a buried p-n homojunction in addition to the CIGS/CdS p-n heterojunction. CdS is believed to assist in reducing carrier recombination at the CIGS/CdS interface, an important attribute of high-efficiency solar cells. In the present work, cadmium diffusion mechanisms in CIGS are experimentally investigated via secondary ion mass spectroscopy (SIMS) and Auger electron spectroscopy (AES). Two cadmium diffusion profiles with distinct Arrhenius diffusion kinetics within a single depth profile of the CIGS thin film are observed with SIMS and AES: an intense first-stage diffusion profile directly below the CIGS/CdS interface and a long-range, second-stage diffusion profile that extends deep into the thin film. Cadmium grain boundary diffusion is also detected in fine-grain CIGS samples. These multiple diffusion processes are quantified in the present work, and the two-stage cadmium diffusion profiles suggest distinctive lattice diffusion mechanisms. Calculations and modeling of general impurity diffusion via interstitial sites in CIGS are also conducted via numerical including cadmium, iron, and zinc. In the numerical simulations, the standard diffusion-reaction kinetics theory is extended to vacancy-rich materials like CIGS that contain 1 at

  16. Possible mechanism for d0 ferromagnetism mediated by intrinsic defects

    KAUST Repository

    Zhang, Zhenkui

    2014-01-01

    We examine the effects of several intrinsic defects on the magnetic behavior of ZnS nanostructures using hybrid density functional theory to gain insights into d0 ferromagnetism. Previous studies have predicted that the magnetism is due to a coupling between partially filled defect states. By taking into account the electronic correlations, we find an additional splitting of the defect states in Zn vacancies and thus the possibility of gaining energy by preferential filling of hole states, establishing ferromagnetism between spin polarized S 3p holes. We demonstrate a crucial role of neutral S vacancies in promoting ferromagnetism between positively charged S vacancies. S dangling bonds on the nanoparticle surface also induce ferromagnetism. This journal is

  17. Evaluation of defects in cuprous oxide through exciton luminescence imaging

    Energy Technology Data Exchange (ETDEWEB)

    Frazer, Laszlo, E-mail: jl@laszlofrazer.com [Department of Physics, Northwestern University, 2145 Sheridan Road, Evanston, IL 60208 (United States); Lenferink, Erik J. [Department of Physics, Northwestern University, 2145 Sheridan Road, Evanston, IL 60208 (United States); Chang, Kelvin B. [Department of Chemistry, Northwestern University, 2145 Sheridan Road, Evanston, IL 60208 (United States); Poeppelmeier, Kenneth R. [Department of Chemistry, Northwestern University, 2145 Sheridan Road, Evanston, IL 60208 (United States); Chemical Sciences and Engineering Division, Argonne National Laboratory, 9700 South Cass Avenue, Argonne, IL 60439 (United States); Stern, Nathaniel P. [Department of Physics, Northwestern University, 2145 Sheridan Road, Evanston, IL 60208 (United States); Ketterson, John B. [Department of Physics, Northwestern University, 2145 Sheridan Road, Evanston, IL 60208 (United States); Department of Electrical Engineering and Computer Science, Northwestern University, 2145 Sheridan Road, Evanston, IL 60208 (United States)

    2015-03-15

    The various decay mechanisms of excitons in cuprous oxide (Cu{sub 2}O) are highly sensitive to defects which can relax selection rules. Here we report cryogenic hyperspectral imaging of exciton luminescence from cuprous oxide crystals grown via the floating zone method showing that the samples have few defects. Some locations, however, show strain splitting of the 1s orthoexciton triplet polariton luminescence. Strain is reduced by annealing. In addition, annealing causes annihilation of oxygen and copper vacancies, which leads to a negative correlation between luminescence of unlike vacancies. - Highlights: • We use luminescence to observe defects in high quality cuprous oxide crystals. • Strain is reduced by annealing. • Annealing causes annihilation of oxygen and copper vacancies.

  18. The vacancies formation and agglomeration under centrifugal force

    Science.gov (United States)

    Wierzba, Bartek

    2017-10-01

    In this paper the vacancies formation and agglomeration under centrifugal force - sedimentation will be analyzed. The evolutionary algorithm for diffusion and vacancy evolution will be shown. The model predicts the location of vacancies agglomeration during the sedimentation process - the most probably place of voids formation. The computed results will be compared with experiments in Cu-brass diffusion couple. The influence of the centrifugal force on the vacancies migration will be presented.

  19. Nitrogen-vacancy ensemble magnetometry based on pump absorption

    DEFF Research Database (Denmark)

    Ahmadi, Sepehr; El-Ella, Haitham A. R.; Wojciechowski, Adam M.

    2018-01-01

    We demonstrate magnetic-field sensing using an ensemble of nitrogen-vacancy centers by recording the variation in the pump-light absorption due to the spin-polarization dependence of the total ground-state population. Using a 532 nm pump laser, we measure the absorption of native nitrogen-vacancy...... the nitrogen-vacancy concentration and the detection method....

  20. 45 CFR 1176.7 - Publicizing vacancies.

    Science.gov (United States)

    2010-10-01

    ... HUMANITIES NATIONAL ENDOWMENT FOR THE HUMANITIES PART-TIME CAREER EMPLOYMENT § 1176.7 Publicizing vacancies. When applicants from outside the Federal service are desired, part-time vacanies may be publicized through various recruiting means, such as: (a) Federal Job Information Centers. (b) State Employment...

  1. 7 CFR 915.26 - Vacancies.

    Science.gov (United States)

    2010-01-01

    ... 7 Agriculture 8 2010-01-01 2010-01-01 false Vacancies. 915.26 Section 915.26 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (Marketing Agreements and Orders; Fruits, Vegetables, Nuts), DEPARTMENT OF AGRICULTURE AVOCADOS GROWN IN SOUTH FLORIDA Order...

  2. 7 CFR 1219.36 - Vacancies.

    Science.gov (United States)

    2010-01-01

    ... 7 Agriculture 10 2010-01-01 2010-01-01 false Vacancies. 1219.36 Section 1219.36 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (MARKETING AGREEMENTS AND ORDERS; MISCELLANEOUS COMMODITIES), DEPARTMENT OF AGRICULTURE HASS AVOCADO PROMOTION, RESEARCH...

  3. 7 CFR 1207.324 - Vacancies.

    Science.gov (United States)

    2010-01-01

    ... 7 Agriculture 10 2010-01-01 2010-01-01 false Vacancies. 1207.324 Section 1207.324 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (MARKETING AGREEMENTS AND ORDERS; MISCELLANEOUS COMMODITIES), DEPARTMENT OF AGRICULTURE POTATO RESEARCH AND PROMOTION PLAN...

  4. Oxygen Defects Mediated Magnetism of Ni Doped ZnO

    Directory of Open Access Journals (Sweden)

    W. J. Liu

    2013-01-01

    Full Text Available Ni doped ZnO nanoparticles were synthesized by a solution route and annealed in O2, air, and Ar, respectively. X-ray diffraction and X-ray photoelectron spectroscopy measurements show that the samples possess typical wurtzite structure and have no other impurity phases. Magnetization loops for ZnO samples were measured and clearly show typical ferromagnetic saturation behavior. With the defect analysis based on photoluminescence spectroscopy, the effect of defects on the nature and origin of ferromagnetism was investigated. The results suggest that oxygen vacancies, especially single ionized oxygen vacancies, play a crucial role in mediating ferromagnetism in the Ni doped ZnO.

  5. Interactions between dislocations and point defects in semiconductors

    CERN Document Server

    Leipner, H S

    2001-01-01

    The theme of the present thesis is the influence of dislocations on the point-defect population in semiconductor crystals. A connection is stated between the mechanism of the dislocation motion and the formation of structural point defects like vacancies, interstitial atoms, and antisite defects. Different types of emitted point defects were spectroscopically observed in dependence on deformation parameters. Measured stress-strain curves were evaluated by empirical models in order to determine the activation parameters of the dislocation motion in connection with the point defect generation.

  6. Selected topics in high temperature chemistry defect chemistry of solids

    CERN Document Server

    Johannesen, Ø

    2013-01-01

    The properties of materials at high temperature play a vital role in their processing and practical use. The real properties of materials at elevated temperatures are very often governed by defects in their structure. Lattice defects may consist of point defects like vacancies, interstitial atoms or substituted atoms. These classes are discussed in general and specifically for oxides, nitrides, carbides and sulfides. Defect aggregates, shear structures and adaptive structures are also described. Special attention is paid to hydrogen defects which seem to play an important role in several mater

  7. Electric manipulation of the Mn-acceptor binding energy and the Mn-Mn exchange interaction on the GaAs (110) surface by nearby As vacancies

    Science.gov (United States)

    Mahani, M. R.; MacDonald, A. H.; Canali, C. M.

    2015-07-01

    We investigate theoretically the effect of nearby As (arsenic) vacancies on the magnetic properties of substitutional Mn (manganese) impurities on the GaAs (110) surface, using a microscopic tight-binding model which captures the salient features of the electronic structure of both types of defects in GaAs. The calculations show that the binding energy of the Mn acceptor is essentially unaffected by the presence of a neutral As vacancy, even at the shortest possible VAs-Mn separation. On the other hand, in contrast to a simple tip-induced-band-bending theory and in agreement with experiment, for a positively charged As vacancy the Mn-acceptor binding energy is significantly reduced as the As vacancy is brought closer to the Mn impurity. For two Mn impurities aligned ferromagnetically, we find that nearby charged As vacancies enhance the energy level splitting of the associated coupled acceptor levels, leading to an increase of the effective exchange interaction. Neutral vacancies leave the exchange splitting unchanged. Since it is experimentally possible to switch reversibly between the two charge states of the vacancy, such a local electric manipulation of the magnetic dopants could result in an efficient real-time control of their exchange interaction.

  8. Off-stoichiometric defect clustering in irradiated oxides

    Science.gov (United States)

    Khalil, Sarah; Allen, Todd; EL-Azab, Anter

    2017-04-01

    A cluster dynamics model describing the formation of vacancy and interstitial clusters in irradiated oxides has been developed. The model, which tracks the composition of the oxide matrix and the defect clusters, was applied to the early stage formation of voids and dislocation loops in UO2, and the effects of irradiation temperature and dose rate on the evolution of their densities and composition was investigated. The results show that Frenkel defects dominate the nucleation process in irradiated UO2. The results also show that oxygen vacancies drive vacancy clustering while the migration energy of uranium vacancies is a rate-limiting factor for the nucleation and growth of voids. In a stoichiometric UO2 under irradiation, off-stoichiometric vacancy clusters exist with a higher concentration of hyper-stoichiometric clusters. Similarly, off-stoichiometric interstitial clusters form with a higher concentration of hyper-stoichiometric clusters. The UO2 matrix was found to be hyper-stoichiometric due to the accumulation of uranium vacancies.

  9. Identification and inspection of the vacancy site in Li doped BPO 4 ceramic electrolyte by NMR

    Science.gov (United States)

    Dodd, A. J.; van Eck, E. R. H.

    2002-10-01

    A study of the properties of the high temperature ceramic electrolyte Li xB 1- x/3 PO 4 (lithium boron phosphate) is reported. XRD and NMR are used to investigate changes of the material as a function of heat treatment. It was found that after synthesis at 450 °C the material contains a phase of Li 4P 2O 7 in addition to the BPO 4 phase. This second phase is removed by heat treatment at temperatures higher than 600 °C. Boron vacancies are present, REDOR and CPMAS techniques are used to investigate this defect site and show that for the heat treated material Li ions are present at the vacancy site.

  10. Mobile Probing and Probes

    DEFF Research Database (Denmark)

    Duvaa, Uffe; Ørngreen, Rikke; Weinkouff Mathiasen, Anne-Gitte

    2013-01-01

    Mobile probing is a method, developed for learning about digital work situations, as an approach to discover new grounds. The method can be used when there is a need to know more about users and their work with certain tasks, but where users at the same time are distributed (in time and space......). Mobile probing was inspired by the cultural probe method, and was influenced by qualitative interview and inquiry approaches. The method has been used in two subsequent projects, involving school children (young adults at 15-17 years old) and employees (adults) in a consultancy company. Findings point...... to mobile probing being a flexible method for uncovering the unknowns, as a way of getting rich data to the analysis and design phases. On the other hand it is difficult to engage users to give in depth explanations, which seem easier in synchronous dialogs (whether online or face2face). The development...

  11. Mobile Probing and Probes

    DEFF Research Database (Denmark)

    Duvaa, Uffe; Ørngreen, Rikke; Weinkouff, Anne-Gitte

    2012-01-01

    and space). Mobile probing was inspired by the cultural probe method, and was influenced by qualitative interview and inquiry approaches. The method has been used in two subsequent projects, involving school children (young adults at 15-17 years old) and employees (adults) in a consultancy company. Findings......Mobile probing is a method, which has been developed for learning about digital work situations, as an approach to discover new grounds. The method can be used when there is a need to know more about users and their work with certain tasks, but where users at the same time are distributed (in time...... point to mobile probing being a flexible method for uncovering the unknowns, as a way of getting rich data to the analysis and design phases. On the other hand it is difficult to engage users to give in depth explanations, which seem easier in synchronous dialogs (whether online or face2face...

  12. In Situ Observation of Oxygen Vacancy Dynamics and Ordering in the Epitaxial LaCoO3 System.

    Science.gov (United States)

    Jang, Jae Hyuck; Kim, Young-Min; He, Qian; Mishra, Rohan; Qiao, Liang; Biegalski, Michael D; Lupini, Andrew R; Pantelides, Sokrates T; Pennycook, Stephen J; Kalinin, Sergei V; Borisevich, Albina Y

    2017-07-25

    Vacancy dynamics and ordering underpin the electrochemical functionality of complex oxides and strongly couple to their physical properties. In the field of the epitaxial thin films, where connection between chemistry and film properties can be most clearly revealed, the effects related to oxygen vacancies are attracting increasing attention. In this article, we report a direct, real-time, atomic level observation of the formation of oxygen vacancies in the epitaxial LaCoO3 thin films and heterostructures under the influence of the electron beam utilizing scanning transmission electron microscopy (STEM). In the case of LaCoO3/SrTiO3 superlattice, the formation of the oxygen vacancies is shown to produce quantifiable changes in the interatomic distances, as well as qualitative changes in the symmetry of the Co sites manifested as off-center displacements. The onset of these changes was observed in both the [100]pc and [110]pc orientations in real time. Additionally, annular bright field images directly show the formation of oxygen vacancy channels along [110]pc direction. In the case of 15 u.c. LaCoO3 thin film, we observe the sequence of events during beam-induced formation of oxygen vacancy ordered phases and find them consistent with similar processes in the bulk. Moreover, we record the dynamics of the nucleation, growth, and defect interaction at the atomic scale as these transformations happen. These results demonstrate that we can track dynamic oxygen vacancy behavior with STEM, generating atomic-level quantitative information on phase transformation and oxygen diffusion.

  13. Sulfur vacancies in photorefractive Sn{sub 2}P{sub 2}S{sub 6} crystals

    Energy Technology Data Exchange (ETDEWEB)

    Golden, E. M.; Giles, N. C. [Department of Engineering Physics, Air Force Institute of Technology, Wright-Patterson Air Force Base, Ohio 45433 (United States); Basun, S. A. [Air Force Research Laboratory, Materials and Manufacturing Directorate, Wright-Patterson Air Force Base, Ohio 45433 (United States); Azimuth Corporation, 4134 Linden Avenue, Suite 300, Dayton, Ohio 45431 (United States); Grabar, A. A.; Stoika, I. M. [Institute of Solid State Physics and Chemistry, Uzhgorod National University, 88 000 Uzhgorod (Ukraine); Evans, D. R. [Air Force Research Laboratory, Materials and Manufacturing Directorate, Wright-Patterson Air Force Base, Ohio 45433 (United States); Halliburton, L. E. [Azimuth Corporation, 4134 Linden Avenue, Suite 300, Dayton, Ohio 45431 (United States); Department of Physics and Astronomy, West Virginia University, Morgantown, West Virginia 26506 (United States)

    2014-12-28

    A photoinduced electron paramagnetic resonance (EPR) spectrum in single crystals of Sn{sub 2}P{sub 2}S{sub 6} (SPS) is assigned to an electron trapped at a sulfur vacancy. These vacancies are unintentionally present in undoped SPS crystals and are expected to play an important role in the photorefractive behavior of the material. Nonparamagnetic sulfur vacancies are formed during the initial growth of the crystal. Subsequent illumination below 100 K with 442 nm laser light easily converts these vacancies to EPR-active defects. The resulting S = 1/2 spectrum shows well-resolved and nearly isotropic hyperfine interactions with two P ions and two Sn ions. Partially resolved interactions with four additional neighboring Sn ions are also observed. Principal values of the g matrix are 1.9700, 1.8946, and 1.9006, with the corresponding principal axes along the a, b, and c directions in the crystal. The isotropic parts of the two primary {sup 31}P hyperfine interactions are 19.5 and 32.6 MHz and the isotropic parts of the two primary Sn hyperfine interactions are 860 and 1320 MHz (the latter values are each an average for {sup 117}Sn and {sup 119}Sn). These hyperfine results suggest that singly ionized sulfur vacancies have a diffuse wave function in SPS crystals, and thus are shallow donors. Before illumination, sulfur vacancies are in the doubly ionized charge state because of compensation by unidentified acceptors. They then trap an electron during illumination. The EPR spectrum from the sulfur vacancy is destroyed when a crystal is heated above 120 K in the dark and reappears when the crystal is illuminated again at low temperature.

  14. Induced conductivity in sol-gel ZnO films by passivation or elimination of Zn vacancies

    Directory of Open Access Journals (Sweden)

    D. J. Winarski

    2016-09-01

    Full Text Available Undoped and Ga- and Al- doped ZnO films were synthesized using sol-gel and spin coating methods and characterized by X-ray diffraction, high-resolution scanning electron microscopy (SEM, optical spectroscopy and Hall-effect measurements. SEM measurements reveal an average grain size of 20 nm and distinct individual layer structure. Measurable conductivity was not detected in the unprocessed films; however, annealing in hydrogen or zinc environment induced significant conductivity (∼10−2 Ω.cm in most films. Positron annihilation spectroscopy measurements provided strong evidence that the significant enhancement in conductivity was due to hydrogen passivation of Zn vacancy related defects or elimination of Zn vacancies by Zn interstitials which suppress their role as deep acceptors. Hydrogen passivation of cation vacancies is shown to play an important role in tuning the electrical conductivity of ZnO, similar to its role in passivation of defects at the Si/SiO2 interface that has been essential for the successful development of complementary metal–oxide–semiconductor (CMOS devices. By comparison with hydrogen effect on other oxides, we suggest that hydrogen may play a universal role in oxides passivating cation vacancies and modifying their electronic properties.

  15. Optomechanics with levitating nitrogen-vacancy centers

    OpenAIRE

    Ahmed Abobeih, Mohamed

    2015-01-01

    Levitated nanoparticles in high vacuum have recently demonstrated unique capabilities to advance the field of optomechanics, by providing a new platform for ultra high quality factors nanomechanical oscillators, thanks to the absence of supporting substrates. At the same time, nitrogen-vacancy (NV) centers in nanodiamonds have shown outstanding properties as individual quantum objects, acting as artificial atoms. Therefore, the levitation of NV centers in high vacuum is expected to open a new...

  16. Structural and optical investigations of oxygen defects in zinc oxide nanoparticles

    Science.gov (United States)

    Sahai, Anshuman; Goswami, Navendu

    2015-06-01

    ZnO nanoparticles (NPs) were prepared implementing chemical precipitation method. Structural and optical characterizations of synthesized ZnO NPs were thoroughly probed applying X-ray diffraction (XRD), transmission electron microscope (TEM), energy dispersive X-ray (EDX) analysis, X-ray photoelectron spectroscopy (XPS), UV- Visible absorption and fluorescence (FL) spectroscopy. The XRD and TEM analyses revealed hexagonal wurtzite phase with 25-30 nm size. EDX analysis indicated oxygen (O) rich composition of nanoparticles. In accordance with EDX, XPS analysis verifies Oi rich stoichiometry of prepared NPs. Furthermore, concurrence of lattice oxygen (OL), interstitial oxygen (Oi) and oxygen vacancy (VO) in ZnO NPs was demonstrated through XPS analysis. Size quantization of nanoparticles is evident by blue shift of UV-Visible absorption energy. The FL spectroscopic investigations ascertain the existence of several discrete and defect states and radiative transitions occurring therein. Display of visible emission from oxygen defect states and most importantly, excess of Oi defects in prepared ZnO nanoparticles, was well established through FL study.

  17. Polarizing Oxygen Vacancies in Insulating Metal Oxides under a High Electric Field

    Science.gov (United States)

    Youssef, Mostafa; Van Vliet, Krystyn J.; Yildiz, Bilge

    2017-09-01

    We demonstrate a thermodynamic formulation to quantify defect formation energetics in an insulator under a high electric field. As a model system, we analyzed neutral oxygen vacancies (color centers) in alkaline-earth-metal binary oxides using density functional theory, Berry phase calculations, and maximally localized Wannier functions. The work of polarization lowers the field-dependent electric Gibbs energy of formation of this defect. This is attributed mainly to the ease of polarizing the two electrons trapped in the vacant site, and secondarily to the defect induced reduction in bond stiffness and softening of phonon modes. The formulation and analysis have implications for understanding the behavior of insulating oxides in electronic, magnetic, catalytic, and electrocaloric devices under a high electric field.

  18. Trapping of Oxygen Vacancies at Crystallographic Shear Planes in Acceptor-Doped Pb-Based Ferroelectrics.

    Science.gov (United States)

    Batuk, Dmitry; Batuk, Maria; Tsirlin, Alexander A; Hadermann, Joke; Abakumov, Artem M

    2015-12-01

    The defect chemistry of the ferroelectric material PbTiO3 after doping with Fe(III) acceptor ions is reported. Using advanced transmission electron microscopy and powder X-ray and neutron diffraction, we demonstrate that even at concentrations as low as circa 1.7% (material composition approximately ABO2.95), the oxygen vacancies are trapped into extended planar defects, specifically crystallographic shear planes. We investigate the evolution of these defects upon doping and unravel their detailed atomic structure using the formalism of superspace crystallography, thus unveiling their role in nonstoichiometry in the Pb-based perovskites. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  19. Spatially-resolved studies on the role of defects and boundaries in electronic behavior of 2D materials

    Science.gov (United States)

    Hus, Saban M.; Li, An-Ping

    2017-08-01

    Two-dimensional (2D) materials are intrinsically heterogeneous. Both localized defects, such as vacancies and dopants, and mesoscopic boundaries, such as surfaces and interfaces, give rise to compositional or structural heterogeneities. The presence of defects and boundaries can break lattice symmetry, modify the energy landscape, and create quantum confinement, leading to fascinating electronic properties different from the ;ideal; 2D sheets. This review summarizes recent progress in understanding the roles of defects and boundaries in electronic, magnetic, thermoelectric, and transport properties of 2D layered materials. The focus is on the understanding of correlation of atomic-scale structural information with electronic functions by interrogating heterogeneities individually. The materials concerned are graphene, transition metal dichalcogenides (TMDs), hexagonal boron nitride (hBN), and topological insulators (TIs). The experimental investigations benefit from new methodologies and techniques in scanning tunneling microscopy (STM), including spin-polarized STM, scanning tunneling potentiometry (STP), scanning tunneling thermopower microscopy, and multi-probe STM. The experimental effort is complemented by the computational and theoretical approaches, capable of discriminating between closely competing states and achieving the length scales necessary to bridge across features such as local defects and complex heterostructures. The goal is to provide a general view of current understanding and challenges in studying the heterogeneities in 2D materials and to evaluate the potential of controlling and exploiting these heterogeneities for novel functionalities and electron devices.

  20. Point Defects in Al2O3 and their impact on novel CMOS performance

    Science.gov (United States)

    Weber, Justin; Janotti, Anderson; van de Walle, Chris

    2010-03-01

    The desire for III-V CMOS devices has stimulated interest in novel dielectrics, which form high-quality interfaces III-V semiconductors. Recent significant progress has been reported using Al2O3. However, there is concern about defects that could degrade device quality. Therefore, we have performed a first-principles study of point defects in Al2O3. We analyze native point defects such as vacancies, self-interstitials, antisites, and dangling bonds, as well as hydrogen-related defects. Our first-principles calculations utilize state-of-the-art hybrid-functional methods within the HSE formalism. We also use calculated band offsets to make predictions about the location of defect levels with respect to the band edges of relevant III-V semiconductors. We find that the oxygen vacancy defect introduces defect levels near the conduction-band edge of relevant channel materials. Also, we find that vacancies can be responsible for accumulation of fixed charge in the crystal. Finally, hydrogen is considered as a passivation agent for defect states and fixed charge introduced by vacancy-related defects. Work supported by the Semiconductor Research Corporation and by NSF.

  1. The origin of magnetism induced by intrinsic defects in anatase-type ultrathin TiO2 nanotube

    Science.gov (United States)

    Zhang, Yongjia; Jia, Hui; Jia, Huaping; Liu, Hua; Cao, Ensi; Hu, Jifan

    2017-12-01

    The structural, electronic and magnetic properties of intrinsic defects in anatase-type ultrathin TiO2 nanotube have been investigated systematically by first-principles calculations. The neutral Ti vacancies (VTi0) could induce a large magnetic moments and long-range ferromagnetic coupling, nevertheless, it is difficult to create a significant amount of VTi0 in nanotube due to its higher formation energy. The neutral oxygen vacancies (VO0) are more easily to form than VTi0 vacancies, and the type of their magnetic coupling is related not only to the kinds of oxygen vacancies but also to the distance of vacancies, and their antiferromagnetic couplings are stable in most cases. Thus, the monovalence positively- and negatively-charged vacancy defects (VO+, VO-, VTi+, and VTi-) in nanotube are predicted. By comparing the formation energies of these neutral and charged vacancies, the VO+ vacancies are more easily formed in nanotube under O-poor condition, and their ferromagnetic couplings are energetically favorable. The VTi- vacancies are more stable under O-rich condition, and they prefer to couple in a antiferromagnetic way. Our work offers a possible route toward high Curie temperature ferromagnetism in TiO2 materials.

  2. Optic probe for semiconductor characterization

    Science.gov (United States)

    Sopori, Bhushan L [Denver, CO; Hambarian, Artak [Yerevan, AM

    2008-09-02

    Described herein is an optical probe (120) for use in characterizing surface defects in wafers, such as semiconductor wafers. The optical probe (120) detects laser light reflected from the surface (124) of the wafer (106) within various ranges of angles. Characteristics of defects in the surface (124) of the wafer (106) are determined based on the amount of reflected laser light detected in each of the ranges of angles. Additionally, a wafer characterization system (100) is described that includes the described optical probe (120).

  3. Defect branes

    NARCIS (Netherlands)

    Bergshoeff, Eric A.; Ortin, Tomas; Riccioni, Fabio

    2012-01-01

    We discuss some general properties of "defect branes", i.e. branes of co-dimension two, in (toroidally compactified) IIA/IIB string theory. In particular, we give a full classification of the supersymmetric defect branes in dimensions 3

  4. Density functional theory calculations of point defects and hydrogen isotopes in Li4SiO4

    Directory of Open Access Journals (Sweden)

    Xiaogang Xiang

    2015-10-01

    Full Text Available The Li4SiO4 is a promising breeder material for future fusion reactors. Radiation induced vacancies and hydrogen isotope related impurities are the major types of point defects in this breeder material. In present study, various kinds of vacancies and hydrogen isotopes related point defects in Li4SiO4 are investigated through density functional theory (DFT calculations. The band gap of Li4SiO4 is determined by UV-Vis diffuse reflectance spectroscopy experiments. Formation energies of all possible charge states of Li, Si and O vacancies are calculated using DFT methods. Formation energies of possible charge states of hydrogen isotopes substitution for Li and O are also calculated. We found that Li-vacancies will dominate among all vacancies in neutral charge state under radiation conditions and the O, Li, and Si vacancies (VO,VLi,VSi are stable in charge states +2, -1, -4 for most of the range of Fermi level, respectively. The interstitial hydrogen isotopes (Hi and substitutional HLi are stable in the charge states +1, 0 for most of the range of Fermi level, respectively. Moreover, substitutional HO are stable in +1 charge states. We also investigated the process of tritium recovery by discussing the interaction between interstitial H and Li-vacancy, O-vacancy, and found that H O + and H Li 0 are the most common H related defects during radiation process.

  5. Determination of vacancy mechanism for grain boundary self-diffusion by computer simulation

    Energy Technology Data Exchange (ETDEWEB)

    Balluffi, R. W.; Kwok, T.; Bristowe, P. D.; Brokman, A.; Ho, P. S.; Yip, S.

    1981-06-01

    It is currently well established that the fast self-diffusion which occurs along grain boundaries (GBs) in metals must occur by a point defect exchange mechanism. For example, it is known that rapid GB diffusion can transport a net current of atoms along GBs during both sintering and diffusional creep, and that the two species in a binary substitutional alloy diffuse at different rates in GBs. However, it has not been possible to establish firmly whether the defect mechanism involves the exchange of atoms with vacancy or interstitial point defects. It has been suspected that the vacancy exchange mechanism must apply but it has been difficult to prove this hypothesis because of a lack of detailed information at the atomistic level. The results are presented of an effort to establish the GB self-diffusion mechanism in a bcc iron ..sigma.. = 5 (36.9/sup 0/) (001) (310) tilt boundary using the combined methods of computer molecular statics and molecular dynamics simulation.

  6. Biomaterials in periodontal osseous defects

    Science.gov (United States)

    Lal, Nand; Dixit, Jaya

    2012-01-01

    Introduction Osseous defects in periodontal diseases require osseous grafts and guided tissue regeneration (GTR) using barrier membranes. The present study was undertaken with the objectives to clinically evaluate the osteogenic potential of hydroxyapatite (HA), cissus quadrangularis (CQ), and oxidized cellulose membrane (OCM) and compare with normal bone healing. Materials and Methods Twenty subjects with periodontitis in the age group ranging from 20 years to 40 years were selected from our outpatient department on the basis of presence of deep periodontal pockets, clinical probing depth ≥5 mm, vertical osseous defects obvious on radiograph and two- or three-walled involvement seen on surgical exposure. Infrabony defects were randomly divided into four groups on the basis of treatment to be executed, such that each group comprised 5 defects. Group I was control, II received HA, III received CQ and IV received OCM. Probing depth and attachment level were measured at regular months after surgery. Defects were re-exposed using crevicular incisions at 6 months. Results There was gradual reduction in the mean probing pocket depth in all groups, but highly significant in the site treated with HA. Gain in attachment level was higher in sites treated with HA, 3.2 mm at 6 months. Conclusion Hydroxyapatite and OCM showed good reduction in pocket depth, attachment level gain and osseous defect fill. Further study should be conducted by using a combination of HA and OCM in periodontal osseous defects with growth factors and stem cells. PMID:25756030

  7. Nitrotyrosine adsorption on defective graphene: A density functional theory study

    Science.gov (United States)

    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.

  8. Computer programs for eddy-current defect studies

    Energy Technology Data Exchange (ETDEWEB)

    Pate, J. R.; Dodd, C. V. [Oak Ridge National Lab., TN (USA)

    1990-06-01

    Several computer programs to aid in the design of eddy-current tests and probes have been written. The programs, written in Fortran, deal in various ways with the response to defects exhibited by four types of probes: the pancake probe, the reflection probe, the circumferential boreside probe, and the circumferential encircling probe. Programs are included which calculate the impedance or voltage change in a coil due to a defect, which calculate and plot the defect sensitivity factor of a coil, and which invert calculated or experimental readings to obtain the size of a defect. The theory upon which the programs are based is the Burrows point defect theory, and thus the calculations of the programs will be more accurate for small defects. 6 refs., 21 figs.

  9. Oxygen vacancies: The origin of n-type conductivity in ZnO

    OpenAIRE

    Liu, Lishu; Mei, Zengxia; Tang, Aihua; Azarov, Alexander; Kuznetsov, Andrej; Xue, Qi-Kun; Du, Xiaolong

    2016-01-01

    Oxygen vacancy (VO) is a common native point defects that plays crucial roles in determining the physical and chemical properties of metal oxides such as ZnO. However, fundamental understanding of VO is still very sparse. Specifically, whether VO is mainly responsible for the n-type conductivity in ZnO has been still unsettled in the past fifty years. Here we report on a study of oxygen self-diffusion by conceiving and growing oxygen-isotope ZnO heterostructures with delicately-controlled che...

  10. Sulfur vacancy activated field effect transistors based on ReS2 nanosheets

    Science.gov (United States)

    Xu, Kai; Deng, Hui-Xiong; Wang, Zhenxing; Huang, Yun; Wang, Feng; Li, Shu-Shen; Luo, Jun-Wei; He, Jun

    2015-09-01

    Rhenium disulphide (ReS2) is a recently discovered new member of the transition metal dichalcogenides. Most impressively, it exhibits a direct bandgap from bulk to monolayer. However, the growth of ReS2 nanosheets (NSs) still remains a challenge and in turn their applications are unexplored. In this study, we successfully synthesized high-quality ReS2 NSs via chemical vapor deposition. A high-performance field effect transistor of ReS2 NSs with an on/off ratio of ~105 was demonstrated. Through both electrical transport measurements at varying temperatures (80 K-360 K) and first-principles calculations, we find sulfur vacancies, which exist intrinsically in ReS2 NSs and significantly affect the performance of the ReS2 FET device. Furthermore, we demonstrated that sulfur vacancies can efficiently adsorb and recognize oxidizing (O2) and reducing (NH3) gases, which electronically interact with ReS2 only at defect sites. Our findings provide experimental groundwork for the synthesis of new transition metal dichalocogenides, supply guidelines for understanding the physical nature of ReS2 FETs, and offer a new route toward tailoring their electrical properties by defect engineering in the future.Rhenium disulphide (ReS2) is a recently discovered new member of the transition metal dichalcogenides. Most impressively, it exhibits a direct bandgap from bulk to monolayer. However, the growth of ReS2 nanosheets (NSs) still remains a challenge and in turn their applications are unexplored. In this study, we successfully synthesized high-quality ReS2 NSs via chemical vapor deposition. A high-performance field effect transistor of ReS2 NSs with an on/off ratio of ~105 was demonstrated. Through both electrical transport measurements at varying temperatures (80 K-360 K) and first-principles calculations, we find sulfur vacancies, which exist intrinsically in ReS2 NSs and significantly affect the performance of the ReS2 FET device. Furthermore, we demonstrated that sulfur vacancies

  11. Defects and oxidation resilience in InSe

    Science.gov (United States)

    Xiao, K. J.; Carvalho, A.; Castro Neto, A. H.

    2017-08-01

    We use density functional theory to study intrinsic defects and oxygen related defects in indium selenide. We find that InSe is prone to oxidation, but however not reacting with oxygen as strongly as phosphorene. The dominant intrinsic defects in In-rich material are the In interstitial, a shallow donor, and the Se vacancy, which introduces deep traps. The latter can be passivated by oxygen, which is isoelectronic with Se. The dominant intrinsic defects in Se-rich material have comparatively higher formation energies.

  12. Intrinsic Defects and H Doping in WO3

    KAUST Repository

    Zhu, Jiajie

    2017-01-18

    WO3 is widely used as industrial catalyst. Intrinsic and/or extrinsic defects can tune the electronic properties and extend applications to gas sensors and optoelectonics. However, H doping is a challenge to WO3, the relevant mechanisms being hardly understood. In this context, we investigate intrinsic defects and H doping by density functional theory and experiments. Formation energies are calculated to determine the lowest energy defect states. O vacancies turn out to be stable in O-poor environment, in agreement with X-ray photoelectron spectroscopy, and O-H bond formation of H interstitial defects is predicted and confirmed by Fourier transform infrared spectroscopy.

  13. Simulations of defect-interface interactions in GaN

    Energy Technology Data Exchange (ETDEWEB)

    Chisholm, J.A.; Bristowe, P.D.

    2000-07-01

    The authors report on the interaction of native point defects with commonly observed planar defects in GaN. Using a pair potential model they find a positive binding energy for all native defects to the three boundary structures investigated indicating a preference for native defects to form in these interfaces. The binding energy is highest for the Ga interstitial and lowest for vacancies. Interstitials, which are not thought to occur in significant concentrations in bulk GaN, should form in the (11{bar 2}0) IDB and the (10{bar 1}0) SMB and consequently alter the electronic structure of these boundaries.

  14. The effect of bulk/surface defects ratio change on the photocatalysis of TiO{sub 2} nanosheet film

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Fangfang [CAS Key Laboratory of Materials for Energy Conversion, Department of Materials Science and Engineering, University of Science and Technology of China, Hefei 230026 (China); Ge, Wenna [State Key Laboratory of Particle Detection and Electronics, University of Science and Technology of China, Hefei 230026 (China); Department of Modern Physics, University of Science and Technology of China, Hefei 230026 (China); Shen, Tong [CAS Key Laboratory of Materials for Energy Conversion, Department of Materials Science and Engineering, University of Science and Technology of China, Hefei 230026 (China); Ye, Bangjiao [State Key Laboratory of Particle Detection and Electronics, University of Science and Technology of China, Hefei 230026 (China); Department of Modern Physics, University of Science and Technology of China, Hefei 230026 (China); Fu, Zhengping, E-mail: fuzp@ustc.edu.cn [CAS Key Laboratory of Materials for Energy Conversion, Department of Materials Science and Engineering, University of Science and Technology of China, Hefei 230026 (China); Lu, Yalin, E-mail: yllu@ustc.edu.cn [CAS Key Laboratory of Materials for Energy Conversion, Department of Materials Science and Engineering, University of Science and Technology of China, Hefei 230026 (China); Synergetic Innovation Center of Quantum Information & Stop Quantum Physics, University of Science and Technology of China, Hefei 230026 (China); National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei 230026, Anhui (China)

    2017-07-15

    Highlights: • The defect behaviors of TiO{sub 2} nanosheet array films were studied by positron annihilation spectroscopy. • Different bulk/surface defect ratios were realized by annealing at different temperature. • It was concluded that bulk defects are mainly Ti{sup 3+} vacancy defects. • The separation efficiency of photogenerated electrons and holes could be significantly improved by optimizing the bulk/surface defects ratio. - Abstract: The photocatalysis behavior of TiO{sub 2} nanosheet array films was studied, in which the ratio of bulk/surface defects were adjusted by annealing at different temperature. Combining positron annihilation spectroscopy, EPR and XPS, we concluded that the bulk defects belonged to Ti{sup 3+} related vacancy defects. The results show that the separation efficiency of photogenerated electrons and holes could be significantly improved by optimizing the bulk/surface defects ratio of TiO{sub 2} nanosheet films, and in turn enhancing the photocatalysis behaviors.

  15. Investigation of corrosion defects in titanium by positron annihilation

    Directory of Open Access Journals (Sweden)

    Pietrzak Ryszard

    2015-12-01

    Full Text Available The positron annihilation method was used to study the formation of defects in titanium samples during their corrosion in the vapor of a 3% HCl solution. In particular, the distribution of defects depending on the distance from the corroding surface and the impact of an external magnetic field on the concentration of vacancies forming during the corrosion of titanium layers close to the surface were determined.

  16. Chemical stability and defect formation in CaHfO3

    KAUST Repository

    Alay-E-Abbas, Syed Muhammad

    2014-04-01

    Defects in CaHfO3 are investigated by ab initio calculations based on density functional theory. Pristine and anion-deficient CaHfO 3 are found to be insulating, whereas cation-deficient CaHfO 3 is hole-doped. The formation energies of neutral and charged cation and anion vacancies are evaluated to determine the stability in different chemical environments. Moreover, the energies of the partial and full Schottky defect reactions are computed. We show that clustering of anion vacancies in the HfO layers is energetically favorable for sufficiently high defect concentrations and results in metallicity. © 2014 EPLA.

  17. Defect-impurity complex induced long-range ferromagnetism in GaN nanowires

    KAUST Repository

    Assa Aravindh, S

    2015-12-14

    Present work investigates the structural, electronic and magnetic properties of Gd doped wurtzite GaN nanowires (NWs) oriented along the [0001] direction in presence of intrinsic defects by employing the GGA + U approximation. We find that Ga vacancy (VGa) exhibits lower formation energy compared to N vacancy. Further stabilization of point defects occurs due to the presence of Gd. The strength of ferromagnetism (FM) increases by additional positive charge induced by the VGa. Electronic structure analysis shows that VGa introduces defect levels in the band gap leading to ferromagnetic coupling due to the hybridization of the p states of the Ga and N atoms with the Gd d and f states. Ferromagnetic exchange coupling energy of 76.4 meV is obtained in presence of Gd-VGa complex; hence, the FM is largely determined by the cation vacancy-rare earth complex defects in GaN NWs.

  18. Atomistic simulation of the point defects in TaW ordered alloy

    Indian Academy of Sciences (India)

    atom method (MAEAM), the formation, migration and activation energies of the point defects for six-kind migration mechanisms in B2-type TaW alloy have been investigated. The results showed that the anti-site defects TaW and WTa were easier to form than Ta and W vacancies owing to their lower formation energies.

  19. Deterministic Electrical Charge-State Initialization of Single Nitrogen-Vacancy Center in Diamond

    Directory of Open Access Journals (Sweden)

    Y. Doi

    2014-03-01

    Full Text Available Apart from applications in classical information-processing devices, the electrical control of atomic defects in solids at room temperature will have a tremendous impact on quantum devices that are based on such defects. In this study, we demonstrate the electrical manipulation of individual prominent representatives of such atomic solid-state defects, namely, the negative charge state of single nitrogen-vacancy defect centers (NV^{−} in diamond. We experimentally demonstrate, deterministic, purely electrical charge-state initialization of individual NV centers. The NV centers are placed in the intrinsic region of a p-i-n diode structure that facilitates the delivery of charge carriers to the defect for charge-state switching. The charge-state dynamics of a single NV center were investigated by time-resolved measurements and a nondestructive single-shot readout of the charge state. Fast charge-state switching rates (from negative to neutrally charged defects, which are greater than 0.72 ± 0.10  μs^{−1}, were realized. Furthermore, in no-operation mode, the realized charge states were stable for presumably much more than 0.45 s. We believe that the results obtained are useful not only for ultrafast electrical control of qubits, long T_{2} quantum memory, and quantum sensors associated with single NV centers but also for classical memory devices based on single atomic storage bits working under ambient conditions.

  20. Synthesis and characterization of ZnS with controlled amount of S vacancies for photocatalytic H2 production under visible light.

    Science.gov (United States)

    Wang, Gang; Huang, Baibiao; Li, Zhujie; Lou, Zaizhu; Wang, Zeyan; Dai, Ying; Whangbo, Myung-Hwan

    2015-02-25

    Controlling amount of intrinsic S vacancies was achieved in ZnS spheres which were synthesized by a hydrothermal method using Zn and S powders in concentrated NaOH solution with NaBH4 added as reducing agent. These S vacancies efficiently extend absorption spectra of ZnS to visible region. Their photocatalytic activities for H2 production under visible light were evaluated by gas chromatograph, and the midgap states of ZnS introduced by S vacancies were examined by density functional calculations. Our study reveals that the concentration of S vacancies in the ZnS samples can be controlled by varying the amount of the reducing agent NaBH4 in the synthesis, and the prepared ZnS samples exhibit photocatalytic activity for H2 production under visible-light irradiation without loading noble metal. This photocatalytic activity of ZnS increases steadily with increasing the concentration of S vacancies until the latter reaches an optimum value. Our density functional calculations show that S vacancies generate midgap defect states in ZnS, which lead to visible-light absorption and responded.

  1. Annealing study of a bistable cluster defect

    Energy Technology Data Exchange (ETDEWEB)

    Junkes, Alexandra, E-mail: alexandra.junkes@desy.d [Institute for Experimental Physics, University of Hamburg, 22761 Hamburg (Germany); Eckstein, Doris [Institute for Experimental Physics, University of Hamburg, 22761 Hamburg (Germany); Pintilie, Ioana [Institute for Experimental Physics, University of Hamburg, 22761 Hamburg (Germany); NIMP Bucharest-Margurele (Romania); Makarenko, Leonid F. [Belarusian State University, Minsk (Belarus); Fretwurst, Eckhart [Institute for Experimental Physics, University of Hamburg, 22761 Hamburg (Germany)

    2010-01-11

    This work deals with the influence of neutron and proton induced cluster related defects on the properties of n-type silicon detectors. Defect concentrations were obtained by means of Deep Level Transient Spectroscopy (DLTS) and Thermally Stimulated Current (TSC) technique, while the full depletion voltage and the reverse current were extracted from capacitance-voltage (C-V) and current-voltage (I-V) characteristics. The annealing behaviour of the reverse current can be correlated with the annealing of the cluster related defect levels labeled E4a and E4b by making use of their bistability. This bistability was characterised by isochronal and isothermal annealing studies and it was found that the development with increasing annealing temperature is similar to that of divacancies. This supports the assumption that E4a and E4b are vacancy related defects. In addition we observe an influence of the disordered regions on the shape and height of the DLTS or TSC signals corresponding to point defects like the vacancy-oxygen complex.

  2. Structure Defect Property Relationships in Binary Intermetallics

    Science.gov (United States)

    Medasani, Bharat; Ding, Hong; Chen, Wei; Persson, Kristin; Canning, Andrew; Haranczyk, Maciej; Asta, Mark

    2015-03-01

    Ordered intermetallics are light weight materials with technologically useful high temperature properties such as creep resistance. Knowledge of constitutional and thermal defects is required to understand these properties. Vacancies and antisites are the dominant defects in the intermetallics and their concentrations and formation enthalpies could be computed by using first principles density functional theory and thermodynamic formalisms such as dilute solution method. Previously many properties of the intermetallics such as melting temperatures and formation enthalpies were statistically analyzed for large number of intermetallics using structure maps and data mining approaches. We undertook a similar exercise to establish the dependence of the defect properties in binary intermetallics on the underlying structural and chemical composition. For more than 200 binary intermetallics comprising of AB, AB2 and AB3 structures, we computed the concentrations and formation enthalpies of vacancies and antisites in a small range of stoichiometries deviating from ideal stoichiometry. The calculated defect properties were datamined to gain predictive capabilities of defect properties as well as to classify the intermetallics for their suitability in high-T applications. Supported by the US DOE under Contract No. DEAC02-05CH11231 under the Materials Project Center grant (Award No. EDCBEE).

  3. Wide-Field Imaging Using Nitrogen Vacancies

    Science.gov (United States)

    Englund, Dirk Robert (Inventor); Trusheim, Matthew Edwin (Inventor)

    2017-01-01

    Nitrogen vacancies in bulk diamonds and nanodiamonds can be used to sense temperature, pressure, electromagnetic fields, and pH. Unfortunately, conventional sensing techniques use gated detection and confocal imaging, limiting the measurement sensitivity and precluding wide-field imaging. Conversely, the present sensing techniques do not require gated detection or confocal imaging and can therefore be used to image temperature, pressure, electromagnetic fields, and pH over wide fields of view. In some cases, wide-field imaging supports spatial localization of the NVs to precisions at or below the diffraction limit. Moreover, the measurement range can extend over extremely wide dynamic range at very high sensitivity.

  4. First principle simulations on the effects of oxygen vacancy in HfO2-based RRAM

    Directory of Open Access Journals (Sweden)

    Yuehua Dai

    2015-01-01

    Full Text Available HfO2-based resistive random access memory (RRAM takes advantage of oxygen vacancy (V o defects in its principle of operation. Since the change in resistivity of the material is controlled by the level of oxygen deficiency in the material, it is significantly important to study the performance of oxygen vacancies in formation of conductive filament. Excluding effects of the applied voltage, the Vienna ab initio simulation package (VASP is used to investigate the orientation and concentration mechanism of the oxygen vacancies based on the first principle. The optimal value of crystal orientation [010] is identified by means of the calculated isosurface plots of partial charge density, formation energy, highest isosurface value, migration barrier, and energy band of oxygen vacancy in ten established orientation systems. It will effectively influence the SET voltage, forming voltage, and the ON/OFF ratio of the device. Based on the results of orientation dependence, different concentration models are established along crystal orientation [010]. The performance of proposed concentration models is evaluated and analyzed in this paper. The film is weakly conductive for the samples deposited in a mixture with less than 4.167at.% of V o contents, and the resistive switching (RS phenomenon cannot be observed in this case. The RS behavior improves with an increase in the V o contents from 4.167at.% to 6.25at.%; nonetheless, it is found difficult to switch to a stable state. However, a higher V o concentration shows a more favorable uniformity and stability for HfO2-based RRAM.

  5. Interaction of oxygen vacancies in yttrium germanates

    KAUST Repository

    Wang, Hao

    2012-01-01

    Forming a good Ge/dielectric interface is important to improve the electron mobility of a Ge metal oxide semiconductor field-effect transistor. A thin yttrium germanate capping layer can improve the properties of the Ge/GeO 2 system. We employ electronic structure calculations to investigate the effect of oxygen vacancies in yttrium-doped GeO 2 and the yttrium germanates Y 2Ge 2O 7 and Y 2GeO 5. The calculated densities of states indicate that dangling bonds from oxygen vacancies introduce in-gap states, but the system remains insulating. However, yttrium-doped GeO 2 becomes metallic under oxygen deficiency. Y-doped GeO 2, Y 2Ge 2O 7 and Y 2GeO 5 are calculated to be oxygen substoichiometric under low Fermi energy conditions. The use of yttrium germanates is proposed as a way to effectively passivate the Ge/dielectric interface. This journal is © 2012 the Owner Societies.

  6. First-principles investigation of the energetics of point defects at a grain boundary in tungsten

    Energy Technology Data Exchange (ETDEWEB)

    Chai, Jun; Li, Yu-Hao; Niu, Liang-Liang; Qin, Shi-Yao; Zhou, Hong-Bo, E-mail: hbzhou@buaa.edu.cn; Jin, Shuo; Zhang, Ying; Lu, Guang-Hong

    2017-02-15

    Tungsten (W) and W alloys are considered as the most promising candidates for plasma facing materials in future fusion reactor. Grain boundaries (GBs) play an important role in the self-healing of irradiation defects in W. Here, we investigate the stability of point defects [vacancy and self-interstitial atoms (SIA’s)] in a Σ5(3 1 0) [0 0 1] tilt W GB by calculating the energetics using a first-principles method. It is found that both the vacancy and SIA are energetically favorable to locate at neighboring sites of the GB, suggesting the vacancy and SIA can easily segregate to the GB region with the segregation energy of 1.53 eV and 7.5 eV, respectively. This can be attributed to the special atomic configuration and large available space of the GB. The effective interaction distance between the GB and the SIA is ∼6.19 Å, which is ∼2 Å larger than that of the vacancy-GB, indicating the SIA are more preferable to locate at the GB in comparison with the vacancy. Further, the binding energy of di-vacancies in the W GB are much larger than that in bulk W, suggesting that the vacancy energetically prefers to congregate in the GB.

  7. Estimation of the temperature dependent interaction between uncharged point defects in Si

    Energy Technology Data Exchange (ETDEWEB)

    Kamiyama, Eiji [Department of Communication Engineering, Okayama Prefectural University, 111 Kuboki, Soja-shi, Okayama-ken 719-1197 (Japan); GlobalWafers Japan Co., Ltd., 30 Soya, Hadano, Kanagawa, 257-8566 (Japan); Vanhellemont, Jan [Department of Solid State Sciences, Ghent University, Krijgslaan 281-S1, Ghent B-9000 (Belgium); Sueoka, Koji [Department of Communication Engineering, Okayama Prefectural University, 111 Kuboki, Soja-shi, Okayama-ken 719-1197 (Japan)

    2015-01-15

    A method is described to estimate the temperature dependent interaction between two uncharged point defects in Si based on DFT calculations. As an illustration, the formation of the uncharged di-vacancy V{sub 2} is discussed, based on the temperature dependent attractive field between both vacancies. For that purpose, all irreducible configurations of two uncharged vacancies are determined, each with their weight given by the number of equivalent configurations. Using a standard 216-atoms supercell, nineteen irreducible configurations of two vacancies are obtained. The binding energies of all these configurations are calculated. Each vacancy is surrounded by several attractive sites for another vacancy. The obtained temperature dependent of total volume of these attractive sites has a radius that is closely related with the capture radius for the formation of a di-vacancy that is used in continuum theory. The presented methodology can in principle also be applied to estimate the capture radius for pair formation of any type of point defects.

  8. Electrical measurements in GaN: Point defects and dislocations

    Energy Technology Data Exchange (ETDEWEB)

    Look, D.C.; Fang, Z.; Polenta, L.

    2000-07-01

    Defects can be conveniently categorized into three types: point, line, and areal. In GaN, the important point defects are vacancies and interstitials; the line defects are threading dislocations; and the areal defects are stacking faults. The authors have used electron irradiation to produce point defects, and temperature-dependent Hall-effect (TDH) and deep level transient spectroscopy (DLTS) measurements to study them. The TDH investigation has identified two point defects, an 0.06-eV donor and a deep acceptor, thought to be the N vacancy and interstitial, respectively. The DLTS study has found two point-defect electron traps, at 0.06 eV and 0.09 eV, respectively; the 0.06-eV trap actually has two components, with different capture kinetics. With respect to line defects, the DLTS spectrum is as-grown GaN includes an 0.45-eV electron trap, which has the characteristics of a dislocation, and the TDH measurements show that threading-edge dislocations are acceptor-like in n-type GaN. Finally, in samples grown by the hydride vapor phase technique, TDH measurements indicate a strongly n-type region at the GaN/Al{sub 2}O{sub 3} interface, which may be associated with stacking faults. All of the defects discussed above can have an influence on the dc and/or ac conductivity of GaN.

  9. Influence of Boundary Conditions and Defects on the Buckling Behavior of SWCNTs via a Structural Mechanics Approach

    Directory of Open Access Journals (Sweden)

    Vali Parvaneh

    2011-01-01

    Full Text Available The effects of boundary conditions and defects on the buckling behavior of SWCNTs are investigated using a structural mechanics model. Due to the application of carbon nanotubes in different fields such as NEMS, where they are subjected to different loading and boundary conditions, an investigation of buckling behavior of nanotubes with different boundary conditions is necessary. Critical buckling loads and the effects of vacancy and Stone-Wales defects were studied for zigzag and armchair nanotubes with various boundary conditions and aspect ratios (length/diameter. The comparison of our results with those of the buckling of shells with cutouts indicates that vacancy defects in carbon nanotubes can most likely be modeled as cutouts of the shells. Finally, a hybrid vacancy defect and Stone-Wales defect are also developed, and their effect on the critical buckling loads is studied.

  10. Effect of Topological Defects on Buckling Behavior of Single-walled Carbon Nanotube

    Directory of Open Access Journals (Sweden)

    Wang Guoxiu

    2011-01-01

    Full Text Available Abstract Molecular dynamic simulation method has been employed to consider the critical buckling force, pressure, and strain of pristine and defected single-walled carbon nanotube (SWCNT under axial compression. Effects of length, radius, chirality, Stone–Wales (SW defect, and single vacancy (SV defect on buckling behavior of SWCNTs have been studied. Obtained results indicate that axial stability of SWCNT reduces significantly due to topological defects. Critical buckling strain is more susceptible to defects than critical buckling force. Both SW and SV defects decrease the buckling mode of SWCNT. Comparative approach of this study leads to more reliable design of nanostructures.

  11. Thermal stability of helium-vacancy clusters in iron

    CERN Document Server

    Morishita, K; Wirth, B D; Díaz de la Rubia, T

    2003-01-01

    Molecular dynamics calculations were performed to evaluate the thermal stability of helium-vacancy clusters (He sub n V sub m) in Fe using the Ackland Finnis-Sinclair potential, the Wilson-Johnson potential and the Ziegler-Biersack-Littmark-Beck potential for describing the interactions of Fe-Fe, Fe-He and He-He, respectively. Both the calculated numbers of helium atoms, n, and vacancies, m, in clusters ranged from 0 to 20. The binding energies of an interstitial helium atom, an isolated vacancy and a self-interstitial iron atom to a helium-vacancy cluster were obtained from the calculated formation energies of clusters. All the binding energies do not depend much on cluster size, but they primarily depend on the helium-to-vacancy ratio (n/m) of clusters. The binding energy of a vacancy to a helium-vacancy cluster increases with the ratio, showing that helium increases cluster lifetime by dramatically reducing thermal vacancy emission. On the other hand, both the binding energies of a helium atom and an iron ...

  12. 29 CFR 511.5 - Vacancies and dissolution of committees.

    Science.gov (United States)

    2010-07-01

    ... 29 Labor 3 2010-07-01 2010-07-01 false Vacancies and dissolution of committees. 511.5 Section 511.5 Labor Regulations Relating to Labor (Continued) WAGE AND HOUR DIVISION, DEPARTMENT OF LABOR REGULATIONS WAGE ORDER PROCEDURE FOR AMERICAN SAMOA § 511.5 Vacancies and dissolution of committees. The...

  13. Brownian Motion of Vacancy Islands on Ag(111)

    NARCIS (Netherlands)

    Morgenstern, Karina; Rosenfeld, G.; Poelsema, Bene; Comsa, George

    1995-01-01

    The motion of monatomic deep vacancy islands on crystal surfaces is studied both theoretically and experimentally. We develop a new theoretical model which allows us to deduce the microscopic mechanism of mass transport from measuring the diffusion coefficients of the vacancy islands as a function

  14. Diffusion and aggregation of oxygen vacancies in amorphous silica

    Science.gov (United States)

    Munde, Manveer S.; Gao, David Z.; Shluger, Alexander L.

    2017-06-01

    Using density functional theory (DFT) calculations, we investigated oxygen vacancy diffusion and aggregation in relation to dielectric breakdown in amorphous silicon dioxide (a-SiO2). Our calculations indicate the existence of favourable sites for the formation of vacancy dimers and trimers in the amorphous network with maximum binding energies of approximately 0.13 eV and 0.18 eV, respectively. However, an average energy barrier height for neutral vacancy diffusion is found to be about 4.6 eV, rendering this process unfeasible. At Fermi level positions above 6.4 eV with respect to the top of the valence band, oxygen vacancies can trap up to two extra electrons. Average barriers for the diffusion of negative and double negatively charged vacancies are found to be 2.7 eV and 2.0 eV, respectively. These barriers are higher than or comparable to thermal ionization energies of extra electrons from oxygen vacancies into the conduction band of a-SiO2. In addition, we discuss the competing pathways for electron trapping in oxygen deficient a-SiO2 caused by the existence of intrinsic electron traps and oxygen vacancies. These results provide new insights into the role of oxygen vacancies in degradation and dielectric breakdown in amorphous silicon oxides.

  15. Hydrogen vacancies facilitate hydrogen transport kinetics in sodium hydride nanocrystallites

    NARCIS (Netherlands)

    Singh, S.; Eijt, S.W.H.

    2008-01-01

    We report ab initio calculations based on density-functional theory, of the vacancy-mediated hydrogen migration energy in bulk NaH and near the NaH(001) surface. The estimated rate of the vacancy mediated hydrogen transport, obtained within a hopping diffusion model, is consistent with the reaction

  16. Control of thermal and electronic transport in defect-engineered graphene nanoribbons.

    Science.gov (United States)

    Haskins, Justin; Kınacı, Alper; Sevik, Cem; Sevinçli, Hâldun; Cuniberti, Gianaurelio; Cağın, Tahir

    2011-05-24

    The influence of the structural detail and defects on the thermal and electronic transport properties of graphene nanoribbons (GNRs) is explored by molecular dynamics and non-equilibrium Green's function methods. A variety of randomly oriented and distributed defects, single and double vacancies, Stone-Wales defects, as well as two types of edge form (armchair and zigzag) and different edge roughnesses are studied for model systems similar in sizes to experiments (>100 nm long and >15 nm wide). We observe substantial reduction in thermal conductivity due to all forms of defects, whereas electrical conductance reveals a peculiar defect-type-dependent response. We find that a 0.1% single vacancy concentration and a 0.23% double vacancy or Stone-Wales concentration lead to a drastic reduction in thermal conductivity of GNRs, namely, an 80% reduction from the pristine one of the same width. Edge roughness with an rms value of 7.28 Å leads to a similar reduction in thermal conductivity. Randomly distributed bulk vacancies are also found to strongly suppress the ballistic nature of electrons and reduce the conductance by 2 orders of magnitude. However, we have identified that defects close to the edges and relatively small values of edge roughness preserve the quasi-ballistic nature of electronic transport. This presents a route of independently controlling electrical and thermal transport by judicious engineering of the defect distribution; we discuss the implications of this for thermoelectric performance.

  17. Mechanochemically induced sulfur doping in ZnO via oxygen vacancy formation.

    Science.gov (United States)

    Daiko, Y; Schmidt, J; Kawamura, G; Romeis, S; Segets, D; Iwamoto, Y; Peukert, W

    2017-05-31

    Surface defects of ZnO nanoparticles were induced via mechanical stressing using a Turbula shaker mixer and a planetary ball mill, and the possibilities for surface modification and functionalization of the ZnO nanoparticles were exemplified by sulfur doping of activated ZnO. Raman spectroscopy reveals that the formation of oxygen vacancies (VO) does not only occur under high stressing conditions in a planetary ball mill but even upon rather 'mild stressing' in the shaker mixer. The temporal evolution of the vacancy concentration in ZnO stressed under different conditions can be described by a model that accounts for stress number and vacancy diffusion with diffusion coefficients of VO of 3.7 × 10-21 m2 s-1 and 2.4 × 10-20 m2 s-1 for stressing in the shaker and the planetary ball mill, respectively. The thickness of the VO layer was estimated to be about 1 nm. Thiourea was mixed with defective ZnO particles, and then heated at various temperatures for sulfur-doping. A linear relationship between the amount of induced VO and the level of sulfur doping was found. Remarkably, mechanical activation is indispensable in order to control the level of sulfur doping quantitatively. High-angle annular dark field scanning transmission electron microscopy (HAADF STEM) observations with energy dispersive X-ray spectroscopy (EDX) analysis clearly revealed that the doped sulfur atoms are concentrated at the particle surface. Thus, ZnO (core)/ZnS (shell) structures are obtained easily via mechanochemical activation and subsequent thermal treatment.

  18. Neutral Silicon-Vacancy Center in Diamond: Spin Polarization and Lifetimes

    Science.gov (United States)

    Green, B. L.; Mottishaw, S.; Breeze, B. G.; Edmonds, A. M.; D'Haenens-Johansson, U. F. S.; Doherty, M. W.; Williams, S. D.; Twitchen, D. J.; Newton, M. E.

    2017-09-01

    We demonstrate optical spin polarization of the neutrally charged silicon-vacancy defect in diamond (SiV0 ), an S =1 defect which emits with a zero-phonon line at 946 nm. The spin polarization is found to be most efficient under resonant excitation, but nonzero at below-resonant energies. We measure an ensemble spin coherence time T2>100 μ s at low-temperature, and a spin relaxation limit of T1>25 s . Optical spin-state initialization around 946 nm allows independent initialization of SiV0 and NV- within the same optically addressed volume, and SiV0 emits within the telecoms down-conversion band to 1550 nm: when combined with its high Debye-Waller factor, our initial results suggest that SiV0 is a promising candidate for a long-range quantum communication technology.

  19. Non-classical behaviour of higher valence dopants in chromium (III) oxide by a Cr vacancy compensation mechanism

    Science.gov (United States)

    Carey, John J.; Nolan, Michael

    2017-10-01

    Modification of metal oxides with dopants that have a stable oxidation in their parent oxides which is higher than the host system is expected to introduce extra electrons into the material to improve carrier mobility. This is essential for applications in catalysis, SOFCs and solar energy materials. Density functional theory calculations are used to investigate the change in electronic and geometric structure of chromium (III) oxide by higher valence dopants, namely; Ce, Ti, V and Zr. For single metal doping, we find that the dopants with variable oxidation states, Ce, Ti and V, adopt a valence state of  +3, while Zr dopant has a  +4 oxidation state and reduces a neighbouring Cr cation. Chromium vacancy formation is greatly enhanced for all dopants, and favoured over oxygen vacancy formation. The Cr vacancies generate holes which oxidise Ce, Ti and V from  +3 to  +4, while also oxidising lattice oxygen sites. For Zr doping, the generated holes oxidise the reduced Cr2+ cation back to Cr3+ and also two lattice oxygen atoms. Three metal atoms in the bulk lattice facilitate spontaneous Cr vacancy from charge compensation. A non-classical compensation mechanism is observed for Ce, Ti and V; all three metals are oxidised from  +3 to  +4, which explains experimental observations that these metals have a  +4 oxidation state in Cr2O3. Charge compensation of the three Zr metals proceeds by a classical higher valence doping mechanism; the three dopants reduce three Cr cations, which are subsequently charge compensated by a Cr vacancy oxidising three Cr2+ to Cr3+. The compensated structures are the correct ground state electronic structure for these doped systems, and used as a platform to investigate cation/anion vacancy formation. Unlike the single metal doped bulks, preference is now given for oxygen vacancy formation over Cr vacancy formation, indicating that the dopants increase the reducibility of Cr2O3 with Ce doping showing the strongest

  20. Statistical distribution of thermal vacancies close to the melting point

    Energy Technology Data Exchange (ETDEWEB)

    José Pozo, María, E-mail: mariaj.pozom@gmail.com [Grupo de Nanomateriales, Departamento de Física, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago (Chile); Davis, Sergio, E-mail: sdavis@gnm.cl [Grupo de Nanomateriales, Departamento de Física, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago (Chile); Peralta, Joaquín, E-mail: joaquin.peralta@unab.cl [Departamento de Ciencias Físicas, Facultad de Ciencias Exactas, Universidad Andrés Bello, Santiago (Chile)

    2015-01-15

    A detailed description of the statistical distribution of thermal vacancies in an homogeneous crystal near its melting point is presented, using the embedded atom model for copper as an example. As the temperature increase, the average number of thermal vacancies generated by atoms migrating to neighboring sites increases according to Arrhenius’ law. We present for the first time a model for the statistical distribution of thermal vacancies, which according to our atomistic computer simulations follow a Gamma distribution. All the simulations are carried out by classical molecular dynamics and the recognition of vacancies is achieved via a recently developed algorithm. Our results could be useful in the further development of a theory explaining the mechanism of homogeneous melting, which seems to be mediated by the accumulation of thermal vacancies near the melting point.

  1. Ordered vacancies and their chemistry in metal-organic frameworks.

    Science.gov (United States)

    Tu, Binbin; Pang, Qingqing; Wu, Doufeng; Song, Yuna; Weng, Linhong; Li, Qiaowei

    2014-10-15

    Vacancies are common in solid materials, but it remains a challenge to introduce them at specific locations with controlled distributions. Here we report the creation of ordered metal vacancies and linker vacancies in a cubic metal-organic framework (MOF) based on Zn(II) and pyrazolecarboxylic acid by removing a quarter of the metal ions and half of the linkers. The MOF with ordered vacancies shows increased pore size, thus allowing large dye molecules to fit in the pores. Furthermore, by filling the vacancies with new metals and new linkers, eight new single-crystalline MOFs with multicomponents in absolute order are introduced. The capability of performing stepwise elimination and addition reactions systematically in extended solids without destroying the structural integrity has generated complex MOF structures which otherwise cannot be made.

  2. Systematic study related to the role of initial impurities and irradiation rates in the formation and evolution of complex defects in silicon for detectors in HEP experiments

    CERN Document Server

    Lazanu, Sorina; Lazanu, Sorina; Lazanu, Ionel

    2004-01-01

    The influence of oxygen and carbon impurities on the concentrations of defects in silicon for detector uses, in complex fields of radiation, characteristic to high energy physics experiments, is investigated in the frame of the quantitative phenomenological model developed previously by the authors and extended in the present paper. Continuous irradiation conditions are considered, simulating realistically the environments for these experiments. The generation rate of primary defects is calculated starting from the projectile - silicon interaction and from the recoil energy redistribution in the lattice. The mechanisms of formation of complex defects are explicitly analysed. Vacancy-interstitial annihilation, interstitial and vacancy migration to sinks, divacancy, vacancy- and interstitial-impurity complex formation and decomposition are considered. Oxygen and carbon impurities present in silicon could monitor the concentration of all stable defects, due to their interaction with vacancies and interstitials. ...

  3. Oxygen vacancies: The origin of n -type conductivity in ZnO

    Science.gov (United States)

    Liu, Lishu; Mei, Zengxia; Tang, Aihua; Azarov, Alexander; Kuznetsov, Andrej; Xue, Qi-Kun; Du, Xiaolong

    2016-06-01

    Oxygen vacancy (VO) is a common native point defect that plays crucial roles in determining the physical and chemical properties of metal oxides such as ZnO. However, fundamental understanding of VO is still very sparse. Specifically, whether VO is mainly responsible for the n -type conductivity in ZnO has been still unsettled in the past 50 years. Here, we report on a study of oxygen self-diffusion by conceiving and growing oxygen-isotope ZnO heterostructures with delicately controlled chemical potential and Fermi level. The diffusion process is found to be predominantly mediated by VO. We further demonstrate that, in contrast to the general belief of their neutral attribute, the oxygen vacancies in ZnO are actually +2 charged and thus responsible for the unintentional n -type conductivity as well as the nonstoichiometry of ZnO. The methodology can be extended to study oxygen-related point defects and their energetics in other technologically important oxide materials.

  4. Structure and electronic states of a graphene double vacancy with an embedded Si dopant

    Science.gov (United States)

    Nieman, Reed; Aquino, Adélia J. A.; Hardcastle, Trevor P.; Kotakoski, Jani; Susi, Toma; Lischka, Hans

    2017-11-01

    Silicon represents a common intrinsic impurity in graphene, bonding to either three or four carbon neighbors, respectively, in a single or double carbon vacancy. We investigate the effect of the latter defect (Si-C4) on the structural and electronic properties of graphene using density functional theory. Calculations based both on molecular models and with periodic boundary conditions have been performed. The two-carbon vacancy was constructed from pyrene (pyrene-2C) which was then expanded to circumpyrene-2C. The structural characterization of these cases revealed that the ground state is slightly non-planar, with the bonding carbons displaced from the plane by up to ±0.2 Å. This non-planar structure was confirmed by embedding the defect into a 10 × 8 supercell of graphene, resulting in 0.22 eV lower energy than the previously considered planar structure. Natural bond orbital analysis showed sp3 hybridization at the silicon atom for the non-planar structure and sp2d hybridization for the planar structure. Atomically resolved electron energy loss spectroscopy and corresponding spectrum simulations provide a mixed picture: a flat structure provides a slightly better overall spectrum match, but a small observed pre-peak is only present in the corrugated simulation. Considering the small energy barrier between the two equivalent corrugated conformations, both structures could plausibly exist as a superposition over the experimental time scale of seconds.

  5. Engineering of optical and electrical properties of ZnO by non-equilibrium thermal processing: The role of zinc interstitials and zinc vacancies

    Science.gov (United States)

    Prucnal, S.; Wu, Jiada; Berencén, Y.; Liedke, M. O.; Wagner, A.; Liu, F.; Wang, M.; Rebohle, L.; Zhou, S.; Cai, Hua; Skorupa, W.

    2017-07-01

    A controlled manipulation of defects in zinc oxide (ZnO) and the understanding of their electronic structure can be a key issue towards the fabrication of p-type ZnO. Zn vacancy (VZn), Zn interstitials (IZn), and O vacancy (VO) are mainly native point defects, determining the optoelectronic properties of ZnO. The electronic structure of these defects still remains controversial. Here, we experimentally demonstrate that the green emission in ZnO comes from VZn-related deep acceptor and VZn-VO clusters, which is accompanied by the radiative transition between the triplet and the ground singlet state with the excited singlet state located above the CB minimum. Moreover, the IZn is identified to be a shallow donor in ZnO, being mainly responsible for the n-type conductivity of non-intentionally doped ZnO.

  6. Influence of in-plane and bridging oxygen vacancies of SnO_2 nanostructures on CH_4 sensing at low operating temperatures

    CERN Document Server

    Bonu, Venkataramana; Prasad, Arun K; Krishna, Nanda Gopala; Dhara, Sandip; Tyagi, A K

    2015-01-01

    Role of 'O' defects in sensing pollutant with nanostructured SnO_2 is not well understood, especially at low temperatures. SnO_2 nanoparticles were grown by soft chemistry route followed by subsequent annealing treatment under specific conditions. Nanowires were grown by chemical vapor deposition technique. A systematic photoluminescence (PL) investigation of 'O' defects in SnO_2 nanostructures revealed a strong correlation between shallow donors created by the in-plane and the bridging 'O' vacancies and gas sensing at low temperatures. These SnO_2 nanostructures detected methane (CH_4), a reducing and green house gas at a low temperature of 50 ^oC. Response of CH_4 was found to be strongly dependent on surface defect in comparison to surface to volume ratio. Control over 'O' vacancies during the synthesis of SnO2 nanomaterials, as supported by X-ray photoelectron spectroscopy and subsequent elucidation for low temperature sensing are demonstrated.

  7. Holographic Chern-Simons defects

    Energy Technology Data Exchange (ETDEWEB)

    Fujita, Mitsutoshi [Department of Physics and Astronomy, University of Kentucky,Lexington, KY 40506 (United States); Yukawa Institute for Theoretical Physics, Kyoto University,Kyoto 606-8502 (Japan); Melby-Thompson, Charles M. [Department of Physics, Fudan University,220 Handan Road, 200433 Shanghai (China); Kavli Institute for the Physics and Mathematics of the Universe (WPI),The University of Tokyo Institutes for Advanced Study (UTIAS),The University of Tokyo, Kashiwanoha, Kashiwa, 277-8583 (Japan); Meyer, René [Department of Physics and Astronomy, Stony Brook University,Stony Brook, New York 11794-3800 (United States); Kavli Institute for the Physics and Mathematics of the Universe (WPI),The University of Tokyo Institutes for Advanced Study (UTIAS),The University of Tokyo, Kashiwanoha, Kashiwa, 277-8583 (Japan); Sugimoto, Shigeki [Center for Gravitational Physics, Yukawa Institute for Theoretical Physics, Kyoto University,Kyoto 606-8502 (Japan); Kavli Institute for the Physics and Mathematics of the Universe (WPI),The University of Tokyo Institutes for Advanced Study (UTIAS),The University of Tokyo, Kashiwanoha, Kashiwa, 277-8583 (Japan)

    2016-06-28

    We study SU(N) Yang-Mills-Chern-Simons theory in the presence of defects that shift the Chern-Simons level from a holographic point of view by embedding the system in string theory. The model is a D3-D7 system in Type IIB string theory, whose gravity dual is given by the AdS soliton background with probe D7 branes attaching to the AdS boundary along the defects. We holographically renormalize the free energy of the defect system with sources, from which we obtain the correlation functions for certain operators naturally associated to these defects. We find interesting phase transitions when the separation of the defects as well as the temperature are varied. We also discuss some implications for the Fractional Quantum Hall Effect and for 2-dimensional QCD.

  8. Charge-Separation Kinetics of Photoexcited Oxygen Vacancies in ZnO Nanowire Field-Effect Transistors

    Science.gov (United States)

    Lu, Ming-Pei; Chen, Chieh-Wei; Lu, Ming-Yen

    2016-11-01

    Photoinduced atomic structural transitions of negative-U defects: neutral oxygen vacancies (VO 0 ), accompanied by lattice relaxation, can form ionized 1 + and 2 + vacancy defects in ZnO materials, giving rise to an optoelectronic phenomenon named "persistent photoconductivity," thereby limiting the applications of ZnO materials in optoelectronic fields. Nevertheless, very little is known about the kinetics of the separation-recombination interactions between an electron and an ionized oxygen vacancy, constituting a photoexcited charge pair, in nanoscale ZnO material systems, especially when considering the effect of electric fields. In this report, we describe the charge-separation kinetics of photoexcited VO 0 defects in ZnO nanowire (NW) field-effect transistor (FET) systems, examined through modulation of the surface electric field of the ZnO NW. We apply oxygen plasma treatment to tailor the doping concentration within the ZnO NWs with the goal of modulating the electric field within their surface space-charge layers. X-ray photoelectron spectroscopy and low-frequency current-noise spectroscopy are applied to identify the change in the density of oxygen-vacancy defects near the NW surface after oxygen plasma treatment. A model describing the initial stage of the photoconductance responses associated with the formation of the photoinduced ionized 1 + state of the oxygen-vacancy defects (VO + ) in the fully depleted ZnO NW FETs in the low-photoconductance regime upon UV excitation is proposed to extract the charge-separation probabilities of the photoexcited electron/VO + pair. Accordingly, the charge-separation probability increases from approximately 0.0012 to 0.042 upon increasing the electric field at the NW surface from approximately 7.5 ×106 to 5.0 ×107 V m-1 . Moreover, we employ modified Braun empirical theory to model the effect of the electric field on the charge-separation behavior of photoexcited electron/VO + pairs in ZnO NWs, obtaining a

  9. Point defects in thorium nitride: A first-principles study

    Energy Technology Data Exchange (ETDEWEB)

    Pérez Daroca, D., E-mail: pdaroca@tandar.cnea.gov.ar [Gerencia de Investigación y Aplicaciones, Comisión Nacional de Energía Atómica (Argentina); Consejo Nacional de Investigaciones Científicas y Técnicas (Argentina); Llois, A.M. [Gerencia de Investigación y Aplicaciones, Comisión Nacional de Energía Atómica (Argentina); Consejo Nacional de Investigaciones Científicas y Técnicas (Argentina); Mosca, H.O. [Gerencia de Investigación y Aplicaciones, Comisión Nacional de Energía Atómica (Argentina); Instituto de Tecnología Jorge A. Sabato, UNSAM-CNEA (Argentina)

    2016-11-15

    Thorium and its compounds (carbides and nitrides) are being investigated as possible materials to be used as nuclear fuels for Generation-IV reactors. As a first step in the research of these materials under irradiation, we study the formation energies and stability of point defects in thorium nitride by means of first-principles calculations within the framework of density functional theory. We focus on vacancies, interstitials, Frenkel pairs and Schottky defects. We found that N and Th vacancies have almost the same formation energy and that the most energetically favorable defects of all studied in this work are N interstitials. These kind of results for ThN, to the best authors' knowledge, have not been obtained previously, neither experimentally, nor theoretically.

  10. Tailoring spin defects in diamond by lattice charging

    Science.gov (United States)

    Fávaro de Oliveira, Felipe; Antonov, Denis; Wang, Ya; Neumann, Philipp; Momenzadeh, Seyed Ali; Häußermann, Timo; Pasquarelli, Alberto; Denisenko, Andrej; Wrachtrup, Jörg

    2017-05-01

    Atomic-size spin defects in solids are unique quantum systems. Most applications require nanometre positioning accuracy, which is typically achieved by low-energy ion implantation. A drawback of this technique is the significant residual lattice damage, which degrades the performance of spins in quantum applications. Here we show that the charge state of implantation-induced defects drastically influences the formation of lattice defects during thermal annealing. Charging of vacancies at, for example, nitrogen implantation sites suppresses the formation of vacancy complexes, resulting in tenfold-improved spin coherence times and twofold-improved formation yield of nitrogen-vacancy centres in diamond. This is achieved by confining implantation defects into the space-charge layer of free carriers generated by a boron-doped diamond structure. By combining these results with numerical calculations, we arrive at a quantitative understanding of the formation and dynamics of the implanted spin defects. These results could improve engineering of quantum devices using solid-state systems.

  11. Characterization of Defects in Copper Antimony Disulfide

    Energy Technology Data Exchange (ETDEWEB)

    Zakutayev, Andriy A [National Renewable Energy Laboratory (NREL), Golden, CO (United States); De Souza Lucas, Francisco Willian [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Johnston, Steven [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Dippo, Patricia C [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Lany, Stephan [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Peng, Haowei [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Mascaro, Lucia H. [Federal University of Sao Carlos

    2017-09-19

    Copper antimony disulfide (CuSbS2) with chalcostibite structure is a promising photovoltaic (PV) absorber material with several excellent measured optoelectronic properties, such as solar matched band gap and tunable hole concentration. However, much less is known from experimental perspective about defects in CuSbS2, even though the defects are critical for solar cell performance. Here, we explore the defect properties in CuSbS2 thin film materials and photovoltaic devices using photoluminescence and capacitance-based spectroscopies, as well as first principles theoretical calculations. We measured three electrically and optically active acceptor defects in CuSbS2, and assigned them to the copper vacancies, sulfur vacancies, and/or copper on antimony antisites by comparison with theoretical calculations. Their activation energies, concentrations, and capture cross sections have been determined and compared to other chalcogenide absorber materials. These fundamental parameters should enable more accurate simulations of CuSbS2 PV devices, paving the way to the future improvements in CuSbS2 solar cell efficiencies.

  12. Effective bandstructures from unfolding supercells with vacancies

    Science.gov (United States)

    Boykin, Timothy B.; Ajoy, Arvind

    2018-02-01

    We study how vacancies alter the effective primitive cell bands projected out of supercell eigenstates via Brillouin zone unfolding. Two types of vacant primitive cells are of particular interest: Fully vacant, in which all atoms in a single cell are missing; and net fully vacant, in which the atoms comprising a full set for a single cell are missing from more than one cell. We find that a fully vacant primitive cell and a net fully vacant primitive cell have the same effect on the primitive cell bands. We show that the probability reduction for any primitive cell band is the same, regardless of band or wavevector in the primitive cell Brillouin zone, for both fully and net fully vacant primitive cells. We illustrate these results with a two-band model.

  13. Ab initio study of native defects in SnO under strain

    KAUST Repository

    Bianchi Granato, Danilo

    2014-04-01

    Tin monoxide (SnO) has promising properties to be applied as a p-type semiconductor in transparent electronics. To this end, it is necessary to understand the behaviour of defects in order to control them. We use density functional theory to study native defects of SnO under tensile and compressive strain. We show that Sn vacancies are less stable under tension and more stable under compression, irrespectively of the charge state. In contrast, O vacancies behave differently for different charge states. It turns out that the most stable defect under compression is the +1 charged O vacancy in an Sn-rich environment and the charge neutral O interstitial in an O-rich environment. Therefore, compression can be used to transform SnO from a p-type into either an n-type or an undoped semiconductor. Copyright © EPLA, 2014.

  14. First-principles calculation for point defects in Li2Ti2O4

    Science.gov (United States)

    Liu, Yuxiang; Lian, Jie; Yang, Xiulun; Zhao, Minglin; Shi, Yujun; Song, Haonan; Dai, Kai

    2017-10-01

    Based on the first-principles method, we theoretically investigate the effect of point defects on the electrical properties of Li2Ti2O4. The single Li vacancy (V Li), Ti vacancy (V Ti), O vacancy (V O), Li antisite (LiTi) and Ti antisite (TiLi) are inserted into Li2Ti2O4, respectively. Calculated electronic structures indicate that defects have an obvious influence on the Ti-O hybridization near the Fermi level. This hybridization plays a major role in the charging and discharging operation, so various defects can alter batteries’ average voltages and energy densities. These results provide practical guidance to develop Li2Ti2O4 used as batteries.

  15. Simultaneous modulation of surface composition, oxygen vacancies and assembly in hierarchical Co3O4 mesoporous nanostructures for lithium storage and electrocatalytic oxygen evolution

    DEFF Research Database (Denmark)

    Sun, Hongyu; Zhao, Yanyan; Mølhave, Kristian

    2017-01-01

    in superior electrochemical properties when used as the anode materials for lithium-ion batteries and as an electrocatalyst for the oxygen evolution reaction. The excellent electrochemical performance is attributed to the synergistic effects of novel hierarchical morphology, crystal structure of the active......We developed a facile solution reductive method to simultaneously tune the surface composition, oxygen vacancies and three dimensional assembly in Co3O4 hierarchical nanostructures. The controllable surface composition, oxygen vacancies together with hierarchical micro/nanoarchitectures resulted...... materials, the improvement of intrinsic conductivity and inner surface area induced by the oxygen vacancies. The present strategy not only provides a facile method to assemble novel hierarchical architectures, but also paves a way to control surface structures (chemical composition and crystal defects...

  16. Long-range ferromagnetic order in LaCoO3 -δ epitaxial films due to the interplay of epitaxial strain and oxygen vacancy ordering

    Science.gov (United States)

    Mehta, V. V.; Biskup, N.; Jenkins, C.; Arenholz, E.; Varela, M.; Suzuki, Y.

    2015-04-01

    We demonstrate that a combination of electronic structure modification and oxygen vacancy ordering can stabilize a long-range ferromagnetic ground state in epitaxial LaCoO3 thin films. Highest saturation magnetization values are found in the thin films in tension on SrTiO3 and (La ,Sr )(Al ,Ta )O3 substrates and the lowest values are found in thin films in compression on LaAlO3. Electron microscopy reveals oxygen vacancy ordering to varying degrees in all samples, although samples with the highest magnetization are the most defective. Element-specific x-ray absorption techniques reveal the presence of high spin Co2 + and Co3 + as well as low spin Co3 + in different proportions depending on the strain state. The interactions among the high spin Co ions and the oxygen vacancy superstructure are correlated with the stabilization of the long-range ferromagnetic order.

  17. Zn vacancy ferromagnetism in ZnS nanocrystals

    Science.gov (United States)

    Proshchenko, Vitaly; Dahnovsky, Yuri

    2017-12-01

    To explain three order of magnitude discrepancy between the experimental and calculated magnetic moments due to Zn vacancies in ZnS nanocrystals we study the effect of Zn vacancy distribution in a nanocrystal (NC). We consider small, intermediate, and large quantum dots. For the latter we employ the surface-bulk model. To study Zn vacancy distributions we choose aggregates and uniformly distributed gas in an NC core, on a surface, and both core + surface. From the investigation we find that the uniform distribution of vacancies on a surface is the most favorable configuration for quantum dots of all sizes. Then we investigate the detailed vacancy arrangement on an NC surface. We find that the most likely arrangement if the vacancies are placed along the diagonal of the unit cell square rather than along the square side. The former has the zero magnetic moment what explains the huge reduction in the total magnetization. The small nonvanishing magnetization is probably due to the presence of a small amount of Zn vacancies in the side configuration in a metastable state.

  18. Point defect balance in epitaxial GaSb

    Energy Technology Data Exchange (ETDEWEB)

    Segercrantz, N., E-mail: natalie.segercrantz@aalto.fi; Slotte, J.; Makkonen, I.; Kujala, J.; Tuomisto, F. [Department of Applied Physics, Aalto University, P.O. Box 14100, FIN-00076 Aalto Espoo (Finland); Song, Y.; Wang, S. [Department of Microtechnology and Nanoscience, Chalmers University of Technology, 41296 Göteborg (Sweden); State Key Laboratory of Functional Materials for Informatics Shanghai Institute of Microsystem and Information Technology, Chinese Academy of Sciences 865 Changning Road, Shanghai 200050 (China)

    2014-08-25

    Positron annihilation spectroscopy in both conventional and coincidence Doppler broadening mode is used for studying the effect of growth conditions on the point defect balance in GaSb:Bi epitaxial layers grown by molecular beam epitaxy. Positron annihilation characteristics in GaSb are also calculated using density functional theory and compared to experimental results. We conclude that while the main positron trapping defect in bulk samples is the Ga antisite, the Ga vacancy is the most prominent trap in the samples grown by molecular beam epitaxy. The results suggest that the p–type conductivity is caused by different defects in GaSb grown with different methods.

  19. On features ov vacancies generation at low temperature

    CERN Document Server

    Magomedov, M N

    2001-01-01

    The expressions for calculating the thermodynamic potential, enthalpy, entropy (s subnu) and vacancies generation volume in the simple matter crystal at the temperatures close to 0 K are obtained. It is established that the vacancies concentration (PHI) as the temperature function (T) has the minimum by the certain T sub 0 value. The PHI(T) function by T < T sub 0 increases with decrease in T, therefore by T sub 0 the s subnu(T) function changes its sign, and by T < T sub 0 the s subnu-value becomes negative. It is shown that availability of the zero vacancies does not violate the third principle of thermodynamics

  20. Large thermal conductivity reduction induced by La/O vacancies in the thermoelectric LaCoO3 system.

    Science.gov (United States)

    Wang, Yang; Li, Fang; Xu, Luxiang; Sui, Yu; Wang, Xianjie; Su, Wenhui; Liu, Xiaoyang

    2011-05-16

    A series of compact La/O-vacant La(1-x)CoO(3-y) compounds were prepared by a cold high-pressure procedure, and their thermoelectric (TE) properties were investigated. Compared with the ion-substituted hole-type LaCoO(3) systems (e.g., La(1-x)Sr(x)CoO(3)), the thermal conduction of La(1-x)CoO(3-y) is noticeably reduced by the La/O vacancies, whereas the electric transport is less influenced, which results in an efficient ZT enhancement. We demonstrate that the large thermal conductivity reduction originates from the strong point-defect scattering, and La(1-x)CoO(3-y) can be rationalized as a partially filled solid solution: La(1-x)◻(x)CoO(3-y)◻(y), where ◻ denotes a vacancy. Such intrinsic thermal conductivity suppression provides an effective pathway for the design of better TE materials.

  1. Probing Sub-atomistic Free-Volume Imperfections in Dry-Milled Nanoarsenicals with PAL Spectroscopy

    Science.gov (United States)

    Shpotyuk, Oleh; Ingram, Adam; Bujňáková, Zdenka; Baláž, Peter; Shpotyuk, Yaroslav

    2016-01-01

    Structural transformations caused by coarse-grained powdering and fine-grained mechanochemical milling in a dry mode were probed in high-temperature modification of tetra-arsenic tetra-sulfide known as β-As4S4. In respect to X-ray diffraction analysis, the characteristic sizes of β-As4S4 crystallites in these coarse- and fine-grained powdered pellets were 90 and 40 nm, respectively. Positron annihilation lifetime spectroscopy was employed to characterize transformations occurred in free-volume structure of these nanoarsenicals. Experimentally measured positron lifetime spectra were parameterized in respect to three- or two-term fitting procedures and respectively compared with those accumulated for single crystalline realgar α-As4S4 polymorph. The effect of coarse-grained powdering was found to result in generation of large amount of positron and positronium Ps trapping sites inside arsenicals in addition to existing ones. In fine-grained powdered β-As4S4 pellets, the positron trapping sites with characteristic free volumes close to bi- and tri-atomic vacancies were evidently dominated. These defects were supposed to originate from grain boundary regions and interfacial free volumes near aggregated β-As4S4 crystallites. Thus, the cumulative production of different positron traps with lifetimes close to defect-related lifetimes in realgar α-As4S4 polymorph was detected in fine-grained milled samples.

  2. Defects and defect processes in nonmetallic solids

    CERN Document Server

    Hayes, W

    2004-01-01

    This extensive survey covers defects in nonmetals, emphasizing point defects and point-defect processes. It encompasses electronic, vibrational, and optical properties of defective solids, plus dislocations and grain boundaries. 1985 edition.

  3. Exploring atomic defects in molybdenum disulphide monolayers

    KAUST Repository

    Hong, Jinhua

    2015-02-19

    Defects usually play an important role in tailoring various properties of two-dimensional materials. Defects in two-dimensional monolayer molybdenum disulphide may be responsible for large variation of electric and optical properties. Here we present a comprehensive joint experiment-theory investigation of point defects in monolayer molybdenum disulphide prepared by mechanical exfoliation, physical and chemical vapour deposition. Defect species are systematically identified and their concentrations determined by aberration-corrected scanning transmission electron microscopy, and also studied by ab-initio calculation. Defect density up to 3.5 × 10 13 cm \\'2 is found and the dominant category of defects changes from sulphur vacancy in mechanical exfoliation and chemical vapour deposition samples to molybdenum antisite in physical vapour deposition samples. Influence of defects on electronic structure and charge-carrier mobility are predicted by calculation and observed by electric transport measurement. In light of these results, the growth of ultra-high-quality monolayer molybdenum disulphide appears a primary task for the community pursuing high-performance electronic devices.

  4. Atomistic Simulation of Intrinsic Defects and Trivalent and Tetravalent Ion Doping in Hydroxyapatite

    Directory of Open Access Journals (Sweden)

    Ricardo D. S. Santos

    2014-01-01

    Full Text Available Atomistic simulation techniques have been employed in order to investigate key issues related to intrinsic defects and a variety of dopants from trivalent and tetravalent ions. The most favorable intrinsic defect is determined to be a scheme involving calcium and hydroxyl vacancies. It is found that trivalent ions have an energetic preference for the Ca site, while tetravalent ions can enter P sites. Charge compensation is predicted to occur basically via three schemes. In general, the charge compensation via the formation of calcium vacancies is more favorable. Trivalent dopant ions are more stable than tetravalent dopants.

  5. 75 FR 71721 - Pittsburgh Area Maritime Security Committee; Vacancies

    Science.gov (United States)

    2010-11-24

    ... SECURITY Coast Guard Pittsburgh Area Maritime Security Committee; Vacancies AGENCY: Coast Guard, DHS... the Pittsburgh Area Maritime Security Committee to submit their application for membership, to the Captain of the Port, Pittsburgh, Pennsylvania. DATES: Applications for membership should reach the...

  6. 76 FR 33773 - Navigation Safety Advisory Council; Vacancies

    Science.gov (United States)

    2011-06-09

    ... the Road, navigation regulations and equipment, routing measures, marine information, diving safety... SECURITY Coast Guard Navigation Safety Advisory Council; Vacancies AGENCY: Coast Guard, DHS. ACTION: Request for applications. SUMMARY: The Coast Guard seeks applications for membership on the Navigation...

  7. 78 FR 32412 - Navigation Safety Advisory Council; Vacancies

    Science.gov (United States)

    2013-05-30

    ... the Road; navigation regulations and equipment, routing measures, marine information, diving safety... SECURITY Coast Guard Navigation Safety Advisory Council; Vacancies AGENCY: Coast Guard, DHS. ACTION: Request for applications. SUMMARY: The Coast Guard seeks applications for membership on the Navigation...

  8. Nitrogen-vacancy ensemble magnetometry based on pump absorption

    DEFF Research Database (Denmark)

    Ahmadi, Sepehr; El-Ella, Haitham A.R.; Hansen, Jørn B.

    2017-01-01

    We demonstrate magnetic field sensing by recording the variation in the pump light absorption with nitrogen-vacancy center ensemble. At a frequency of 10 mHz we obtain a noise floor of ~30 nT/√Hz....

  9. Simulations of defect spin qubits in piezoelectric semiconductors

    Science.gov (United States)

    Seo, Hosung

    In recent years, remarkable advances have been reported in the development of defect spin qubits in semiconductors for solid-state quantum information science and quantum metrology. Promising spin qubits include the nitrogen-vacancy center in diamond, dopants in silicon, and the silicon vacancy and divacancy spins in silicon carbide. In this talk, I will highlight some of our recent efforts devoted to defect spin qubits in piezoelectric wide-gap semiconductors for potential applications in mechanical hybrid quantum systems. In particular, I will describe our recent combined theoretical and experimental study on remarkably robust quantum coherence found in the divancancy qubits in silicon carbide. We used a quantum bath model combined with a cluster expansion method to identify the microscopic mechanisms behind the unusually long coherence times of the divacancy spins in SiC. Our study indicates that developing spin qubits in complex crystals with multiple types of atom is a promising route to realize strongly coherent hybrid quantum systems. I will also discuss progress and challenges in computational design of new spin defects for use as qubits in piezoelectric crystals such as AlN and SiC, including a new defect design concept using large metal ion - vacancy complexes. Our first principles calculations include DFT computations using recently developed self-consistent hybrid density functional theory and large-scale many-body GW theory. This work was supported by the National Science Foundation (NSF) through the University of Chicago MRSEC under Award Number DMR-1420709.

  10. Investigation of the Defect Structure of Congruent and Fe-Doped LiNbO₃ Powders Synthesized by the Combustion Method.

    Science.gov (United States)

    Li, You-Yun; Chen, Hao-Long; Chen, Guo-Ju; Kuo, Chia-Liang; Hsieh, Ping-Hung; Hwang, Weng-Sing

    2017-04-02

    Fe-doped LiNbO₃ synthesized by the combustion method to seek new multiferroic materials exhibits room-temperature ferromagnetism, as reported in our previous work [1]. In this work, the defect structure of congruent and Fe-doped LiNbO₃ (0.57-3.3 mol %) powders was investigated in detail by several methods. The molar ratio of [Li]/([Li]+[Nb]) was determined by the Curie temperature (Tc) via DSC. Two peaks of Tc were observed due to phase splitting [2], and the phase at lower Tc disappears as the Fe doping concentration increases. The coexistence of two different oxidation states of Fe ions in LiNbO₃ was probed by XPS and UV-Vis spectroscopy. The Raman spectra exhibit displacements along the c axis of Li and Nb ions, and a deformation of the NbO₆ framework owing to Fe doping. Several doping models were applied in the Rietveld refinement of powder X-ray diffraction collected by synchrotron radiation. The fitting by the Nb vacancy model leads to an improbably distorted structure of congruent LiNbO₃. In Fe-doped LiNbO₃, we conjecture that Li and Nb vacancies coexist in the lattice structure; Fe(+2)/Fe(+3) ions are substituted for Li ions at the regular Li site and may push the anti-site NbLi ion back to the regular Nb site.

  11. Computer modeling of point defects and diffusion in ordered intermetallic compounds

    Science.gov (United States)

    Mishin, Y.

    2003-03-01

    This paper gives an overview of the recent progress in the understanding of diffusion mechanisms in ordered intermetallic compounds, particularly the structural aluminides TiAl and NiAl. The long-range order of the crystal structure imposes selection rules on possible diffusion mechanisms. It favors mechanisms that either do not affect the order or destroy it only locally and temporarily but recover it once the diffusion cycle is complete. Atomistic simulation tools for studying point defects and diffusion in ordered structures are discussed and their applications are demonstrated. The compositional disorder in TiAl is accommodated by antisite defects on both sides of the stoichiometry. Diffusion in TiAl involves sublattice vacancy jumps, inter-sublattice jumps, and three-jump vacancy cycles. NiAl contains antisites on the Al sublattice in Ni-rich compositions and constitutional vacancies on the Ni sublattice in Al-rich compositions. Diffusion in NiAl is governed by several mechanisms operating concurrently, including sublattice diffusion of Ni vacancies, six-jump vacancy cycles, and other processes. Many of the vacancy jumps are collective transitions involving two atoms. The dominant diffusion mechanism depends on the temperature and the degree of off-stoichiometry. The diffusion coefficients obtained by atomistic calculations compare well with experimental data.

  12. Electronic Structures of Clusters of Hydrogen Vacancies on Graphene

    OpenAIRE

    Bi-Ru Wu; Chih-Kai Yang

    2015-01-01

    Hydrogen vacancies in graphane are products of incomplete hydrogenation of graphene. The missing H atoms can alter the electronic structure of graphane and therefore tune the electronic, magnetic, and optical properties of the composite. We systematically studied a variety of well-separated clusters of hydrogen vacancies in graphane, including the geometrical shapes of triangles, parallelograms, hexagons, and rectangles, by first-principles density functional calculation. The results indicate...

  13. Enzymatically Controlled Vacancies in Nanoparticle Crystals

    Energy Technology Data Exchange (ETDEWEB)

    Barnaby, Stacey N.; Ross, Michael B.; Thaner, Ryan V.; Lee, Byeongdu; Schatz, George C.; Mirkin, Chad A.

    2016-08-01

    In atomic systems, the mixing of metals results in distinct phase behavior that depends on the identity and bonding characteristics of the atoms. In nanoscale systems, the use of oligonucleotides as programmable “bonds” that link nanoparticle “atoms” into superlattices allows for the decoupling of atom identity and bonding. While much research in atomic systems is dedicated to understanding different phase behavior of mixed metals, it is not well understood on the nanoscale how changes in the nanoscale “bond” affect the phase behavior of nanoparticle crystals. In this work, the identity of the atom is kept the same but the chemical nature of the bond is altered, which is not possible in atomic systems, through the use of DNA and RNA bonding elements. These building blocks assemble into single crystal nanoparticle superlattices with mixed DNA and RNA bonding elements throughout. The nanoparticle crystals can be dynamically changed through the selective and enzymatic hydrolysis of the RNA bonding elements, resulting in superlattices that retain their crystalline structure and habit, while incorporating up to 35% random vacancies generated from the nanoparticles removed. Therefore, the bonding elements of nanoparticle crystals can be enzymatically and selectively addressed without affecting the nature of the atom.

  14. Proton induced defect formation in quartz glasses

    Energy Technology Data Exchange (ETDEWEB)

    Gulamova, R.R.; Gasanov, E.M.; Alimov, R. [Uzbekian AS, Tashkent (Uzbekistan). Inst. of Nuclear Physics

    1996-12-31

    The contributions of ionization energy losses and elastic collisions to radiation induced defect formation along the proton track were considered in quartz glasses irradiated by protons with different energies. It is shown that on a larger part of the proton track the color and luminescence center formation by means of recharging of the native defects is due to the ionization energy losses. Generation of structural defects like displaced atoms and their vacancies by elastic collisions with protons and recoil atoms dominates for proton energies < 5 MeV. At proton energies > 10 MeV the color and luminescence center formation due to ionization energy losses prevails, and generation of the alumina-alkaline centers, causing an increase of the optical absorption at 550 nm and the thermoluminescence peak at 360 C and a band at 460 nm, occurs. At the proton energies E{sub p} < 10 MeV generation of the displaced atoms and their vacancies by elastic collisions dominates, leading to an increase of the E{prime}-centers and to the destruction and transformation of the alumina-alkaline centers.

  15. Hydrogen-vacancy-dislocation interactions in α-Fe

    Science.gov (United States)

    Tehranchi, A.; Zhang, X.; Lu, G.; Curtin, W. A.

    2017-02-01

    Atomistic simulations of the interactions between dislocations, hydrogen atoms, and vacancies are studied to assess the viability of a recently proposed mechanism for the formation of nanoscale voids in Fe-based steels in the presence of hydrogen. Quantum-mechanics/molecular-mechanics method calculations confirm molecular statics simulations based on embedded atom method (EAM) potential showing that individual vacancies on the compressive side of an edge dislocation can be transported with the dislocation as it glides. Molecular dynamics simulations based on EAM potential then show, however, that vacancy clusters in the glide plane of an approaching dislocation are annihilated or reduced in size by the creation of a double-jog/climb process that is driven by the huge reduction in energy accompanying vacancy annihilation. The effectiveness of annihilation/reduction processes is not reduced by the presence of hydrogen in the vacancy clusters because typical V-H cluster binding energies are much lower than the vacancy formation energy, except at very high hydrogen content in the cluster. Analysis of a range of configurations indicates that hydrogen plays no special role in stabilizing nanovoids against jog formation processes that shrink voids. Experimental observations of nanovoids on the fracture surfaces of steels must be due to as-yet undetermined processes.

  16. Structure and energy of point defects in TiC: An ab initio study

    Science.gov (United States)

    Sun, Weiwei; Ehteshami, Hossein; Korzhavyi, Pavel A.

    2015-04-01

    We employ first-principles calculations to study the atomic and electronic structure of various point defects such as vacancies, interstitials, and antisites in the stoichiometric as well as slightly off-stoichiometric Ti1 -cCc (including both C-poor and C-rich compositions, 0.49 ≤c ≤0.51 ). The atomic structure analysis has revealed that both interstitial and antisite defects can exist in split conformations involving dumbbells. To characterize the electronic structure changes caused by a defect, we introduce differential density of states (dDOS) defined as a local perturbation of the density of states (DOS) on the defect site and its surrounding relative to the perfect TiC. This definition allows us to identify the DOS peaks characteristic of the studied defects in several conformations. So far, characteristic defect states have been discussed only in connection with carbon vacancies. Here, in particular, we have identified dDOS peaks of carbon interstitials and dumbbells, which can be used for experimental detection of such defects in TiC. The formation energies of point defects in TiC are derived in the framework of a grand-canonical formalism. Among the considered defects, carbon vacancies and interstitials are shown to have, respectively, the lowest and the second-lowest formation energies. Their formation energetics are consistent with the thermodynamic data on the phase stability of nonstoichiometric TiC. A cluster type of point defect is found to be next in energy, a titanium [100] dumbbell terminated by two carbon vacancies.

  17. Temperature and dose dependence of defect complex formation with ion implanted Mn/Fe in ZnO

    CERN Document Server

    Mølholt, T E; Gunnlaugsson, H P; Bharuth-Ram, K; Fanciulli, M; Gíslason, H P; Johnston, K; Kobayashi, Y; Langouche, G; Masenda, H; Naidoo, D; Ólafsson, S; Sielemann, R; Weyer, G

    2009-01-01

    57Fe Mössbauer spectroscopy following ion implantation of radioactive 57Mn+ ( T1/2=85.4 s) has been applied to study the formation of Fe/Mn implantation-induced defects in ZnO at temperatures between 319 and 390 K. The formation of ferric iron–vacancy complexes is found to depend strongly on the implanted dose and to be faster and more efficient at higher temperatures. The results at these temperatures suggest the mobility of the Zn vacancy, together with vacancy trapping at the substitutional Mn/Fe impurities are responsible for the formation of Fe–VZn complexes

  18. Cultural probes

    DEFF Research Database (Denmark)

    Madsen, Jacob Østergaard

    The aim of this study was thus to explore cultural probes (Gaver, Boucher et al. 2004), as a possible methodical approach, supporting knowledge production on situated and contextual aspects of occupation.......The aim of this study was thus to explore cultural probes (Gaver, Boucher et al. 2004), as a possible methodical approach, supporting knowledge production on situated and contextual aspects of occupation....

  19. Congenital Defects.

    Science.gov (United States)

    Goldman, Allen S.; And Others

    There are two general categories (not necessarily mutually exclusive) of congenital defects: (1) abnormalities that have an hereditary basis, such as single and multiple genes, or chromosomal abberration; and (2) abnormalities that are caused by nonhereditary factors, such as malnutrition, maternal disease, radiation, infections, drugs, or…

  20. Multimode model based defect characterization in composites

    Science.gov (United States)

    Roberts, R.; Holland, S.; Gregory, E.

    2016-02-01

    A newly-initiated research program for model-based defect characterization in CFRP composites is summarized. The work utilizes computational models of the interaction of NDE probing energy fields (ultrasound and thermography), to determine 1) the measured signal dependence on material and defect properties (forward problem), and 2) an assessment of performance-critical defect properties from analysis of measured NDE signals (inverse problem). Work is reported on model implementation for inspection of CFRP laminates containing delamination and porosity. Forward predictions of measurement response are presented, as well as examples of model-based inversion of measured data for the estimation of defect parameters.

  1. First-principles study of point defects in thorium carbide

    Energy Technology Data Exchange (ETDEWEB)

    Pérez Daroca, D., E-mail: pdaroca@tandar.cnea.gov.ar [Gerencia de Investigación y Aplicaciones, Comisión Nacional de Energía Atómica, Av. General Paz 1499, (1650) San Martin, Buenos Aires (Argentina); Consejo Nacional de Investigaciones Científicas y Técnicas, (1033) Buenos Aires (Argentina); Jaroszewicz, S. [Gerencia de Investigación y Aplicaciones, Comisión Nacional de Energía Atómica, Av. General Paz 1499, (1650) San Martin, Buenos Aires (Argentina); Instituto de Tecnología Jorge A. Sabato, UNSAM-CNEA, Av. General Paz 1499, (1650) San Martin, Buenos Aires (Argentina); Llois, A.M. [Gerencia de Investigación y Aplicaciones, Comisión Nacional de Energía Atómica, Av. General Paz 1499, (1650) San Martin, Buenos Aires (Argentina); Consejo Nacional de Investigaciones Científicas y Técnicas, (1033) Buenos Aires (Argentina); Mosca, H.O. [Gerencia de Investigación y Aplicaciones, Comisión Nacional de Energía Atómica, Av. General Paz 1499, (1650) San Martin, Buenos Aires (Argentina); Instituto de Tecnología Jorge A. Sabato, UNSAM-CNEA, Av. General Paz 1499, (1650) San Martin, Buenos Aires (Argentina)

    2014-11-15

    Thorium-based materials are currently being investigated in relation with their potential utilization in Generation-IV reactors as nuclear fuels. One of the most important issues to be studied is their behavior under irradiation. A first approach to this goal is the study of point defects. By means of first-principles calculations within the framework of density functional theory, we study the stability and formation energies of vacancies, interstitials and Frenkel pairs in thorium carbide. We find that C isolated vacancies are the most likely defects, while C interstitials are energetically favored as compared to Th ones. These kind of results for ThC, to the best authors’ knowledge, have not been obtained previously, neither experimentally, nor theoretically. For this reason, we compare with results on other compounds with the same NaCl-type structure.

  2. Detecting neighborhood vacancy level in Detroit city using remote sensing

    Science.gov (United States)

    Li, X.; Wang, R.; Yang, A.; Vojnovic, I.

    2015-12-01

    With the decline of manufacturing industries, many Rust Belt cities, which enjoyed prosperity in the past, are now suffering from financial stress, population decrease and urban poverty. As a consequence, urban neighborhoods deteriorate. Houses are abandoned and left to decay. Neighborhood vacancy brings on many problems. Governments and agencies try to survey the vacancy level by going through neighborhoods and record the condition of each structure, or by buying information of active mailing addresses to get approximate neighborhood vacancy rate. But these methods are expensive and time consuming. Remote sensing provides a quick and comparatively cost-efficient way to access spatial information on social and demographical attributes of urban area. In our study, we use remote sensing to detect a major aspect of neighborhood deterioration, the vacancy levels of neighborhoods in Detroit city. We compared different neighborhoods using Landsat 8 images in 2013. We calculated NDVI that indicates the greenness of neighborhoods with the image in July 2013. Then we used thermal infrared information from image in February to detect human activities. In winter, abandoned houses will not consume so much energy and therefore neighborhoods with more abandoned houses will have smaller urban heat island effect. Controlling for the differences in terms of the greenness obtained from summer time image, we used thermal infrared from winter image to determine the temperatures of urban surface. We find that hotter areas are better maintained and have lower house vacancy rates. We also compared the changes over time for neighborhoods using Landsat 7 images from 2003 to 2013. The results show that deteriorated neighborhoods have increased NDVI in summer and get colder in winter due to abandonment of houses. Our results show the potential application of remote sensing as an easily accessed and efficient way to obtain data about social conditions in cities. We used the neighborhood

  3. Defect engineering of the electronic transport through cuprous oxide interlayers

    KAUST Repository

    Fadlallah, Mohamed M.

    2016-06-03

    The electronic transport through Au–(Cu2O)n–Au junctions is investigated using first-principles calculations and the nonequilibrium Green’s function method. The effect of varying the thickness (i.e., n) is studied as well as that of point defects and anion substitution. For all Cu2O thicknesses the conductance is more enhanced by bulk-like (in contrast to near-interface) defects, with the exception of O vacancies and Cl substitutional defects. A similar transmission behavior results from Cu deficiency and N substitution, as well as from Cl substitution and N interstitials for thick Cu2O junctions. In agreement with recent experimental observations, it is found that N and Cl doping enhances the conductance. A Frenkel defect, i.e., a superposition of an O interstitial and O substitutional defect, leads to a remarkably high conductance. From the analysis of the defect formation energies, Cu vacancies are found to be particularly stable, in agreement with earlier experimental and theoretical work.

  4. Point Defect Calculations in Tungsten

    National Research Council Canada - National Science Library

    Danilowicz, Ronald

    1968-01-01

    .... The vacancy migration energy for tungsten was calculated. The calculated value of 1.73 electron volts, together with experimental data, suggests that vacancies migrate in stage III recovery in tungsten...

  5. Sensitivity of {sup 57}Fe emission Mössbauer spectroscopy to Ar and C induced defects in ZnO

    Energy Technology Data Exchange (ETDEWEB)

    Bharuth-Ram, K., E-mail: kbr@tlabs.ac.za [Durban University of Technology, School of Physics (South Africa); Mølholt, T. E. [PH Department, ISOLDE/CERN (Switzerland); Langouche, G. [KU Leuven, University of Leuven, Instituut voor Kern-en Stralingsfysica (Belgium); Geburt, S.; Ronning, C. [Friedrich-Schiller University of Jena, Institute for Solid State Physics (Germany); Doyle, T. B. [iThemba LABS (South Africa); Gunnlaugsson, H. P.; Johnston, K. [PH Department, ISOLDE/CERN (Switzerland); Mantovan, R. [Laboratorio MDM, IMM-CNR (Italy); Masenda, H.; Naidoo, D.; Ncube, M. [University of the Witwatersrand, School of Physics (South Africa); Gislason, H.; Ólafsson, S. [University of Iceland, Science Institute (Iceland); Weyer, G. [University of Aarhus, Department of Physics and Astronomy (Denmark)

    2016-12-15

    Emission Mössbauer Spectroscopy (eMS) measurements, following low fluence (<10{sup 12} cm{sup −2}) implantation of {sup 57}Mn (t{sub 1/2} = 1.5 min.) into ZnO single crystals pre-implanted with Ar and C ions, has been utilized to test the sensitivity of the {sup 57}Fe eMS technique to the different types of defects generated by the different ion species. The dominant feature of the Mössbauer spectrum of the Ar implanted ZnO sample was a magnetic hyperfine field distribution component, attributed to paramagnetic Fe{sup 3+}, while that of the C implanted sample was a doublet attributed to substitutional Fe{sup 2+} forming a complex with the C dopant ions in the 2{sup −} state at O vacancies. Magnetization measurements on the two samples, on the other hand, yield practically identical m(H) curves. The distinctly different eMS spectra of the two samples display the sensitivity of the probe nucleus to the defects produced by the different ion species.

  6. Chemical expansion affected oxygen vacancy stability in different oxide structures from first principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Aidhy, Dilpuneet S.; Liu, Bin; Zhang, Yanwen; Weber, William J.

    2015-03-01

    We study the chemical expansion for neutral and charged oxygen vacancies in fluorite, rocksalt, perovskite and pyrochlores materials using first principles calculations. We show that the neutral oxygen vacancy leads to lattice expansion whereas the charged vacancy leads to lattice contraction. In addition, we show that there is a window of strain within which an oxygen vacancy is stable; beyond that range, the vacancy can become unstable. Using CeO2|ZrO2 interface structure as an example, we show that the concentration of oxygen vacancies can be manipulated via strain, and the vacancies can be preferentially stabilized. These results could serve as guiding principles in predicting oxygen vacancy stability in strained systems and in the design of vacancy stabilized materials.

  7. Properties of nitrogen-vacancy centers in diamond: the group theoretic approach

    Energy Technology Data Exchange (ETDEWEB)

    Maze, J R; Togan, E; Chu, Y; Trifonov, A; Lukin, M D [Department of Physics, Harvard University, Cambridge, MA 02138 (United States); Gali, A [Department of Atomic Physics, Budapest University of Technology and Economics, Budafoki ut 8, H-1111 Budapest (Hungary); Kaxiras, E, E-mail: jmaze@puc.cl, E-mail: agali@eik.bme.hu [Department of Physics and School of Engineering and Applied Sciences, Harvard University, Cambridge, MA 02138 (United States)

    2011-02-15

    We present a procedure that makes use of group theory to analyze and predict the main properties of the negatively charged nitrogen-vacancy (NV) center in diamond. We focus on the relatively low temperature limit where both the spin-spin and spin-orbit effects are important to consider. We demonstrate that group theory may be used to clarify several aspects of the NV structure, such as ordering of the singlets in the (e{sup 2}) electronic configuration and the spin-spin and spin-orbit interactions in the (ae) electronic configuration. We also discuss how the optical selection rules and the response of the center to electric field can be used for spin-photon entanglement schemes. Our general formalism is applicable to a broad class of local defects in solids. The present results have important implications for applications in quantum information science and nanomagnetometry.

  8. First-principles study of point defects in CePO{sub 4} monazite

    Energy Technology Data Exchange (ETDEWEB)

    Yi, Yong; Zhao, Xiaofeng [State Key Laboratory Cultivation Base for Nonmetal Composites and Functional Materials, Southwest University of Science and Technology, Mianyang 621010 (China); Teng, Yuancheng, E-mail: tyc239@163.com [State Key Laboratory Cultivation Base for Nonmetal Composites and Functional Materials, Southwest University of Science and Technology, Mianyang 621010 (China); Bi, Beng [Joint Laboratory for Extreme Conditions Matter Properties, Southwest University of Science and Technology, Mianyang 621010 (China); Wang, Lili [Institute of Computer Application, China Academy of Engineering Physics, Mianyang 621900 (China); Wu, Lang; Zhang, Kuibao [State Key Laboratory Cultivation Base for Nonmetal Composites and Functional Materials, Southwest University of Science and Technology, Mianyang 621010 (China)

    2016-12-15

    CePO{sub 4} monazite is an important radiation-resistant material that may act as a potential minor actinides waste form. Here, we present the results of the calculations for the basic radiation defect modellings in CePO{sub 4} crystals, along with the examination of their defect formation energies and effect of the defect concentrations. This study focused on building a fully-relaxed CePO{sub 4} model with the step iterative optimization from the DFT-GGA calculations using the VASP and CASTEP databases. The results show that the Frenkel defect configuration resulting from the center interstitials has a lower energy when compared to two adjacent orthophosphate centers (the saddle point position). High formation energies were found for all the types of intrinsic Frenkel and vacancy defects. The formation energies conform to the following trend (given in the decreasing order of energy): Ce Frenkel (12.41 eV) > O Frenkel (11.02 eV) > Ce vacancy (9.09 eV) > O vacancy (6.69 eV). We observed almost no effect from the defect concentrations on the defect formation energies.

  9. Oxygen vacancies confined in SnO2 nanoparticles for desirable electronic structure and enhanced visible light photocatalytic activity

    Science.gov (United States)

    Yang, Yuanjie; Wang, Yuhua; Yin, Shu

    2017-10-01

    Electronic structure in principle determines the light absorbance, charge transfer and separation, and consequently, photocatalytic property of a photocatalyst. Herein, we report rutile SnO2 with a desirable electronic structure that exhibits a narrowed bandgap and an increased valence band width resulted from the introduction of homogeneous oxygen vacancies. XPS, Raman, ESR and PL spectra demonstrate the homogeneous oxygen vacancies confined in SnO2 nanoparticles. Moreover, the first principle calculations theoretically reveal the desirable electronic structure. The narrowed bandgap further contributes to extended light absorption range and the increased valence band width leads to efficient charge transfer and separation, hence facilitating the visible light photoreactivity. As a result, the defected SnO2 exhibits a superior visible light photocatalytic activity. More strikingly, the photodegration of methyl orange (MO) is completely accomplished within only 20 min under λ ≥ 420 nm. Briefly, this work both experimentally and theoretically indicates that homogeneous oxygen vacancies confined in SnO2 nanoparticles lead to the optimized electronic structure and, consequently, the remarkable visible light photocatalytic activity. This could open up an innovative strategy for designing potentially efficient photocatalysts.

  10. Water on Graphene-Coated TiO2: Role of Atomic Vacancies.

    Science.gov (United States)

    Datteo, Martina; Liu, Hongsheng; Di Valentin, Cristiana

    2018-02-05

    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.

  11. Oxygen vacancy and nitrogen substitutional in ZnO: An ab initio study

    Energy Technology Data Exchange (ETDEWEB)

    Hachenberg, Fabian; Schleife, Andre; Furthmueller, Juergen; Bechstedt, Friedhelm [Institut fuer Festkoerpertheorie und -optik, Friedrich-Schiller-Universitaet Jena (Germany)

    2010-07-01

    In the last decade, the wide-gap semiconductor ZnO has attracted large attention due to its potential use in optoelectronic applications. Still the difficulty of reliable and reproducible p-type doping is an obstacle in using ZnO for light-emitting devices. Therefore, a comprehensive understanding of the behaviour of point defects in ZnO is crucial. We present first-principles calculations for the electronic and structural properties of two important point defects in different charge states in ZnO. Using a supercell approach we study the oxygen vacancy and the nitrogen substitutional. The calculations are carried out using generalized-gradient corrected density functional theory (DFT-GGA) and pseudopotentials within the projector-augmented wave (PAW) framework. For studying the electronic structure we also employ the GGA+U method and the nonlocal HSE03 exchange and correlation functional. We discuss errors induced by the semilocal GGA, as well as supercell-specific finite-size effects. We derive formation energies and transition levels for both point defects and compare to other calculations and also experimental results.

  12. Vacancy Effects on the Electronic Properties of Silicene Nanoribbons under Uniaxial Tension

    Science.gov (United States)

    Hernández-Tecorralco, J.; Chávez-Castillo, M. R.; Meza-Montes, L.

    During the recent emergence of two-dimensional materials, scientists have shown great interest in graphene-like systems. Silicene, the silicon counterpart of graphene, has gained much attention due to its similarity to graphene. As a result, silicene could be used for applications not only in nano-electronics but also in nano-electromechanical systems. Nanoribbons (NRs) exhibit different edge geometries, i. e., armchair and zig-zag chiralities, their properties could be determined by the width and chirality of the NR. Moreover, properties could also be manipulated by doping, strain and defects. In this work, we study the response of electronic and mechanical properties of silicene-NRs to the presence of a monovacancy defect. The Quantum Espresso package is employed to perform calculations. The structural parameters, band structure, and electronic density of states are analyzed in pristine and vacancy-defective silicene-NRs without strain, for both chirality directions. Since the electronic properties could be affected by strain, we also performed calculations when tensile strain is applied. We found our results are in good agreement with previous results for the pristine case. Partially supported by VIEP-BUAP. We also thank LNS where the calculations were performed.

  13. Oxygen vacancy related distortions in rutile Ti O2 nanoparticles: A combined experimental and theoretical study

    Science.gov (United States)

    Vásquez, G. C.; Karazhanov, S. Zh.; Maestre, D.; Cremades, A.; Piqueras, J.; Foss, S. E.

    2016-12-01

    The effects of doubly ionized oxygen vacancies (VO 2 +) on the electronic structure and charge distribution in rutile Ti O2 are studied by combining first-principles calculations based on density functional theory and experimental results from x-ray photoelectron and x-ray absorption measurements carried out in synchrotron facilities on rutile Ti O2 nanoparticles. The generalized gradient approximation of the Perdew-Burke-Ernzerhof functional has demonstrated its suitability for the analysis of the VO 2 + defects in rutile Ti O2 . It has been found that the presence of empty electronic states at the conduction band shifted ˜1 eV from t2 g and eg states can be associated with local distortions induced by VO 2 + defects, in good agreement with Gauss-Lorentzian band deconvolution of experimental O K -edge spectra. The asymmetry of t2 g and eg bands at the O-K edge has been associated with VO 2 +, which can enrich the understanding of studies where the presence of these defects plays a key role, as in the case of doped Ti O2 .

  14. High-resolution magnetic field imaging with a nitrogen-vacancy diamond sensor integrated with a photonic-crystal fiber.

    Science.gov (United States)

    Fedotov, I V; Blakley, S M; Serebryannikov, E E; Hemmer, P; Scully, M O; Zheltikov, A M

    2016-02-01

    We demonstrate high-resolution magnetic field imaging with a scanning fiber-optic probe which couples nitrogen-vacancy (NV) centers in diamond to a high-numerical-aperture photonic-crystal fiber integrated with a two-wire microwave transmission line. Magnetic resonance excitation of NV centers driven by the microwave field is read out through optical interrogation through the photonic-crystal fiber to enable high-speed, high-sensitivity magnetic field imaging with sub 30 μm spatial resolution.

  15. Hydroxyl-dependent Evolution of Oxygen Vacancies Enables the Regeneration of BiOCl photocatalyst

    KAUST Repository

    Wu, Sujuan

    2017-05-02

    Photoinduced oxygen vacancies (OVs) are widely investigated as a vital point defect in wide-band-gap semiconductors. Still, the formation mechanism of OVs remains unclear in various materials. To elucidate the formation mechanism of photoinduced OVs in bismuth oxychloride (BiOCl), we synthesized two surface hydroxyl discrete samples in light of the discovery of the significant variance of hydroxyl groups before and after UV light exposure. It is noted that OVs can be obtained easily after UV light irradiation in the sample with surface hydroxyl groups, while variable changes were observed in samples without surface hydroxyls. Density functional theory (DFT) calculations reveal that the binding energy of Bi-O is drastically influenced by surficial hydroxyl groups, which is intensely correlated to the formation of photoinduced OVs. Moreover, DFT calculations reveal that the adsorbed water molecules are energetically favored to dissociate into separate hydroxyl groups at the OV sites via proton transfer to a neighboring bridging oxygen atom, forming two bridging hydroxyl groups per initial oxygen vacancy. This result is consistent with the experimental observation that the disappearance of photoinduced OVs and the recovery of hydroxyl groups on the surface of BiOCl after exposed to a H2O(g)-rich atmosphere, and finally enables the regeneration of BiOCl photocatalyst. Here, we introduce new insights that the evolution of photoinduced OVs is dependent on surface hydroxyl groups, which will lead to the regeneration of active sites in semiconductors. This work is useful for controllable designs of defective semiconductors for applications in photocatalysis and photovoltaics.

  16. Roles of grain boundary and oxygen vacancies in Ba{sub 0.6}Sr{sub 0.4}TiO{sub 3} films for resistive switching device application

    Energy Technology Data Exchange (ETDEWEB)

    Yan, Xiaobing, E-mail: xiaobing-yan@126.com, E-mail: mseyanx@nus.edu.sg [Key Laboratory of Digital Medical Engineering of Hebei Province, College of Electron and Information Engineering, Hebei University, Baoding 071002 (China); Department of Materials Science and Engineering, National University of Singapore, Singapore, Singapore 117576 (Singapore); Li, Yucheng; Zhao, Jianhui; Li, Yan [Key Laboratory of Digital Medical Engineering of Hebei Province, College of Electron and Information Engineering, Hebei University, Baoding 071002 (China); Bai, Gang [College of Electronic Science and Engineering, Nanjing University of Posts and Telecommunications, Nanjing 210023 (China); Zhu, Siqi [Key Laboratory of Optoelectronic Information and Sensing Technologies of Guangdong Higher Education Institutes, Jinan University, Guangzhou 510632 (China)

    2016-01-18

    Oxygen vacancies are widely thought to be responsible for resistive switching (RS) effects based on polycrystalline oxides films. It is also well known that grain boundaries (GB) serve as reservoirs for accumulating oxygen vacancies. Here, Ar gas was introduced to enlarge the size of GB and increase the quantity of oxygen vacancies when the Ba{sub 0.6}Sr{sub 0.4}TiO{sub 3} (BST) films were deposited by pulse laser deposition technique. The experimental results indicate that the RS properties of the device exhibits better in the Ar-introduced BST films than in the O{sub 2}-grown BST films. High resolution transmission electron microscopy images show that an amorphous region GB with large size appears between two lattice planes corresponding to oxygen vacancies defects in the Ar-introduced BST. Fourier-transform infrared reflectivity spectroscopy results also reveal highly accumulated oxygen vacancies in the Ar-introduced BST films. And we propose that the conduction transport of the cell was dominantly contributed from not ions migration of oxygen vacancies but the electrons in our case according to the value of activation energies of two kinds of films.

  17. Vacancy ordering and superstructure formation in dry and hydrated strontium tantalate perovskites: A TEM perspective

    DEFF Research Database (Denmark)

    Ashok, Anuradha M.; Haavik, Camilla; Norby, Poul

    2014-01-01

    Crystal structures of Sr4(Sr2Ta2)O11 and Sr4(Sr1.92Ta2.08)O11.12, synthesized by solid state reaction technique in dry and hydrated state have been studied mainly using Transmission Electron Microscopy. Due to the lesser ability of X-rays to probe details in oxygen sublattice, the change in crystal...... symmetry due to ordering of oxygen vacancies could be detected better using Transmission Electron Microscopy. After detailed analysis through TEM, it was observed that no major change occurs in the cation sublattice. The TEM observations are compared with XRD data and discussed. The crystal symmetries...... structure. © 2014 Elsevier Ltd....

  18. Quantum Nonlinear Optics with a Germanium-Vacancy Color Center in a Nanoscale Diamond Waveguide

    Science.gov (United States)

    Bhaskar, M. K.; Sukachev, D. D.; Sipahigil, A.; Evans, R. E.; Burek, M. J.; Nguyen, C. T.; Rogers, L. J.; Siyushev, P.; Metsch, M. H.; Park, H.; Jelezko, F.; Lončar, M.; Lukin, M. D.

    2017-06-01

    We demonstrate a quantum nanophotonics platform based on germanium-vacancy (GeV) color centers in fiber-coupled diamond nanophotonic waveguides. We show that GeV optical transitions have a high quantum efficiency and are nearly lifetime broadened in such nanophotonic structures. These properties yield an efficient interface between waveguide photons and a single GeV center without the use of a cavity or slow-light waveguide. As a result, a single GeV center reduces waveguide transmission by 18 ±1 % on resonance in a single pass. We use a nanophotonic interferometer to perform homodyne detection of GeV resonance fluorescence. By probing the photon statistics of the output field, we demonstrate that the GeV-waveguide system is nonlinear at the single-photon level.

  19. Quantum Nonlinear Optics with a Germanium-Vacancy Color Center in a Nanoscale Diamond Waveguide.

    Science.gov (United States)

    Bhaskar, M K; Sukachev, D D; Sipahigil, A; Evans, R E; Burek, M J; Nguyen, C T; Rogers, L J; Siyushev, P; Metsch, M H; Park, H; Jelezko, F; Lončar, M; Lukin, M D

    2017-06-02

    We demonstrate a quantum nanophotonics platform based on germanium-vacancy (GeV) color centers in fiber-coupled diamond nanophotonic waveguides. We show that GeV optical transitions have a high quantum efficiency and are nearly lifetime broadened in such nanophotonic structures. These properties yield an efficient interface between waveguide photons and a single GeV center without the use of a cavity or slow-light waveguide. As a result, a single GeV center reduces waveguide transmission by 18±1% on resonance in a single pass. We use a nanophotonic interferometer to perform homodyne detection of GeV resonance fluorescence. By probing the photon statistics of the output field, we demonstrate that the GeV-waveguide system is nonlinear at the single-photon level.

  20. Coherent control of a strongly driven silicon vacancy optical transition in diamond.

    Science.gov (United States)

    Zhou, Yu; Rasmita, Abdullah; Li, Ke; Xiong, Qihua; Aharonovich, Igor; Gao, Wei-Bo

    2017-02-20

    The ability to prepare, optically read out and coherently control single quantum states is a key requirement for quantum information processing. Optically active solid-state emitters have emerged as promising candidates with their prospects for on-chip integration as quantum nodes and sources of coherent photons connecting these nodes. Under a strongly driving resonant laser field, such quantum emitters can exhibit quantum behaviour such as Autler-Townes splitting and the Mollow triplet spectrum. Here we demonstrate coherent control of a strongly driven optical transition in silicon vacancy centre in diamond. Rapid optical detection of photons enabled the observation of time-resolved coherent Rabi oscillations and the Mollow triplet spectrum. Detection with a probing transition further confirmed Autler-Townes splitting generated by a strong laser field. The coherence time of the emitted photons is comparable to its lifetime and robust under a very strong driving field, which is promising for the generation of indistinguishable photons.

  1. Ferromagnetism and half metallicity induced by oxygen vacancies in the double perovskite BaSrNiWO{sub 6}: DFT study

    Energy Technology Data Exchange (ETDEWEB)

    Aharbil, Y. [Laboratoire de Chimie Physique des Matériaux LCPM, Faculté des Sciences Ben M' Sik, Casablanca (Morocco); Labrim, H. [Unité Science de la Matière/DERS/Centre National de l’Energie, des Sciences et des Techniques Nucléaires (CNESTEN), Rabat (Morocco); Benmokhtar, S.; Haddouch, M. Ait [Laboratoire de Chimie Physique des Matériaux LCPM, Faculté des Sciences Ben M' Sik, Casablanca (Morocco); Bahmad, L., E-mail: bahmad@fsr.ac.ma [Mohammed V University in Rabat, Laboratoire de Magnétisme et Physique des Hautes Energies L.M.P.H.E. URAC-12, B.P. 1014, Rabat (Morocco); Belhaj, A. [LIRST, Département de Physique, Faculté Poly-disciplinaire, Université Sultan Moulay Slimane, Béni Mellal (Morocco); Ez-Zahraouy, H.; Benyoussef, A. [Mohammed V University in Rabat, Laboratoire de Magnétisme et Physique des Hautes Energies L.M.P.H.E. URAC-12, B.P. 1014, Rabat (Morocco)

    2016-11-01

    Using the spin polarized density functional theory (DFT) and exploring the Plane-Wave Self-Consistent Field (PWscf) code implemented in Quantum-ESPRESSO package, we investigate the effect of the Oxygen vacancies (V{sub O}) and the Oxygen interstitial (O{sub i}) on the double perovskite BaSrNiWO{sub 6}. This deals with the magnetic ordering and the electronic structure in such a pure sample exhibiting the insulating anti-ferromagnetic (AFM) state. This study shows that the presence of oxygen deficient defects converts the insulating to half metal with ferromagnetic or anti-ferromagnetic states. The magnetic ordering in BaSrNiWO{sub 6−δ} depends on the position of the Oxygen vacancy in the unit cell. However, it has been shown that the Oxygen interstitial preserves the anti-ferromagnetic propriety. We have computed the formation energies of different positions of the Oxygen vacancy (V{sub O}) and the Oxygen interstitial (O{sub i}) in the BaSrNiWO{sub 6} compound. We showed that the formation of V{sub O} is easier and vice versa for the O{sub i} formation. The obtained results reveal(V{sub O}) and the Oxygen interstitial (O{sub i}) that the anti-ferromagnetic can be converted to ferromagnetic in the double perovskite BaSrNiWO{sub 6} induced by Oxygen vacancies V{sub O}. - Highlights: • We have studied the ferromagnetism and Half Metallicity in Double Perovskite BaSrNiWO{sub 6}. • We have applied the Ab-inito calculations using the DFT approach. • We showed the effects induced by Oxygen Vacancies and Oxygen interstitial. • We found that the magnetic ordering in BaSrNiWO{sub 6−δ} depends on the position of the Oxygen vacancy in the unit cell.

  2. Strain engineering of magnetic state in vacancy-doped phosphorene

    Energy Technology Data Exchange (ETDEWEB)

    Ren, Jie [Hunan Provincial Key Laboratory of Micro–Nano Energy Materials and Devices, Xiangtan University, Xiangtan 411105, Hunan (China); Zhang, Chunxiao, E-mail: zhangchunxiao@xtu.edu.cn [Hunan Provincial Key Laboratory of Micro–Nano Energy Materials and Devices, Xiangtan University, Xiangtan 411105, Hunan (China); Li, Jin [Hunan Provincial Key Laboratory of Micro–Nano Energy Materials and Devices, Xiangtan University, Xiangtan 411105, Hunan (China); Guo, Zhixin [Department of Physics, Xiangtan University, Xiangtan 411105, Hunan (China); Xiao, Huaping, E-mail: hpxiao@xtu.edu.cn [Hunan Provincial Key Laboratory of Micro–Nano Energy Materials and Devices, Xiangtan University, Xiangtan 411105, Hunan (China); Zhong, Jianxin [Hunan Provincial Key Laboratory of Micro–Nano Energy Materials and Devices, Xiangtan University, Xiangtan 411105, Hunan (China)

    2016-09-23

    Inducing and manipulating the magnetism in two-dimensional materials play an important role for the development of the next-generation spintronics. In this letter, the effects of the biaxial strain on magnetic properties of vacancy-doped phosphorene are investigated using first-principles calculation. We find although only SV956 doping induces magnetism for unstrained phosphorene, the biaxial strain induces nonzero magnetic moment for SV5566 and DVa doped phosphorene. The biaxial strain also modulates the magnetic state for SV956, SV5566 and DVa doped phosphorene. The local magnetic moment derives from the spin polarization of the dangling bonds near the vacancy. The biaxial strain influences the local bonding configuration near the vacancy which determines the presence of dangling bonds, and then modulates the magnetic state. Our findings promise the synergistic effect of strain engineering and vacancy decoration is an effective method for the operation of phosphorene-based spintronic devices. - Highlights: • Investigation of the magnetic moment of vacancy-doped phosphorene by DFT calculation. • The modulation of the magnetic moment by the biaxial strain. • The analysis of the bonding configuration with the biaxial strain. • The analysis of the electronic structures to explain the evolution of the magnetic moment. • The effects of the biaxial strain on the band gap and doping levels.

  3. Single Ventricle Defects

    Science.gov (United States)

    ... of this information Congenital Heart Defects • Home • About Congenital Heart Defects Introduction Healthy Heart Function Common Types of Heart Defects - Aortic Valve Stenosis (AVS) - Atrial ...

  4. Origin of Nanobubbles Electrochemically Formed in a Magnetic Field: Ionic Vacancy Production in Electrode Reaction

    Science.gov (United States)

    Aogaki, Ryoichi; Sugiyama, Atsushi; Miura, Makoto; Oshikiri, Yoshinobu; Miura, Miki; Morimoto, Ryoichi; Takagi, Satoshi; Mogi, Iwao; Yamauchi, Yusuke

    2016-07-01

    As a process complementing conventional electrode reactions, ionic vacancy production in electrode reaction was theoretically examined; whether reaction is anodic or cathodic, based on the momentum conservation by Newton’s second law of motion, electron transfer necessarily leads to the emission of original embryo vacancies, and dielectric polarization endows to them the same electric charge as trans- ferred in the reaction. Then, the emitted embryo vacancies immediately receive the thermal relaxation of solution particles to develop steady-state vacancies. After the vacancy production, nanobubbles are created by the collision of the vacancies in a vertical magnetic field.

  5. Investigation of intrinsic defect magnetic properties in wurtzite ZnO materials

    Science.gov (United States)

    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

  6. Control of Intrinsic Defects in Lithium Niobate Single Crystal for Optoelectronic Applications

    Directory of Open Access Journals (Sweden)

    Rajeev Bhatt

    2017-01-01

    Full Text Available A single crystal of lithium niobate is an important optoelectronic material. It can be grown from direct melt only in a lithium deficient non-stoichiometric form as its stoichiometric composition exhibits incongruent melting. As a result it contains a number of intrinsic point defects such as Li-vacancies, Nb antisites, oxygen vacancies, as well as different types of polarons and bipolarons. All these defects adversely influence its optical and ferroelectric properties and pose a deterrent to the effective use of this material. Hence, controlling the defects in lithium niobate has been an exciting topic of research and development over the years. In this article we discuss the different methods of controlling the intrinsic defects in lithium niobate and a comparison of the effect of these methods on the crystalline quality, stoichiometry, optical absorption in the UV-vis region, electronic band-gap, and refractive index.

  7. Tuning of defects in ZnO nanorod arrays used in bulk heterojunction solar cells

    Science.gov (United States)

    2012-01-01

    With particular focus on bulk heterojunction solar cells incorporating ZnO nanorods, we study how different annealing environments (air or Zn environment) and temperatures impact on the photoluminescence response. Our work gives new insight into the complex defect landscape in ZnO, and it also shows how the different defect types can be manipulated. We have determined the emission wavelengths for the two main defects which make up the visible band, the oxygen vacancy emission wavelength at approximately 530 nm and the zinc vacancy emission wavelength at approximately 630 nm. The precise nature of the defect landscape in the bulk of the nanorods is found to be unimportant to photovoltaic cell performance although the surface structure is more critical. Annealing of the nanorods is optimum at 300°C as this is a sufficiently high temperature to decompose Zn(OH)2 formed at the surface of the nanorods during electrodeposition and sufficiently low to prevent ITO degradation. PMID:23186280

  8. Effects of Defects on Hydrogen Diffusion in NbC

    Energy Technology Data Exchange (ETDEWEB)

    Salehinia, Iman, E-mail: isalehinia@niu.edu [Department of Mechanical Engineering, Northern Illinois University, DeKalb, IL 60115 (United States); Mastorakos, Ioannis [Department of Mechanical and Aeronautical Engineering, Clarkson University, Potsdam, NY 13699 (United States); Zbib, Hussein M. [School of Mechanical and Materials Engineering, Washington State University, Pullman, WA 99164 (United States)

    2017-04-15

    Highlights: • MD simulations are used to study the effects of defects on the H diffusion in NbC. • Buckingham potential is more accurate for diffusion of H atoms than LJ potential. • H diffusion coefficient (D) increases with carbon vacancy concentration. • H diffusion coefficient for 6 Å pore (radius = 6 Å) is as high as that for 20 Å pore. • For small pores, H diffusion coefficient drops notably at elevated temperatures. - Abstract: Exceptional mechanical and physical properties of transition metal carbides and nitrides make them good coating-material candidates for extreme corrosive environments such as oil and natural gas wells. However, existence of small pores, pinholes and columnar structures of these ceramics significantly affect their resistance to corrosion, as pore sites would accelerate the diffusion of corrosive media into the substrate. In this research, molecular dynamics atomistic simulations are employed to investigate the effects of the isolated vacancies and the columnar structure on the diffusion rate of H atoms in NbC single crystal at various temperatures. Diffusion coefficient (D) of H atoms in NbC increased with C vacancy concentration. At elevated temperatures, the trapping effect of Nb vacancies is less effective when C vacancies are also present, as H atoms gain enough energy to jump back and forth between the C vacancies. Atomistic simulations also showed a jump in diffusion coefficient for cylindrical pore size of larger than 3 Å radius. Furthermore, D increased monotonically with temperature up to 1000 K in the presence of cylindrical pores. Further increase in temperature resulted in a drop in the diffusion coefficient for small pores while the large pores only showed a lower increasing trend in diffusion coefficient with the temperature.

  9. Nitrogen-vacancy ensemble magnetometry based on pump absorption

    Science.gov (United States)

    Ahmadi, Sepehr; El-Ella, Haitham A. R.; Wojciechowski, Adam M.; Gehring, Tobias; Hansen, Jørn O. B.; Huck, Alexander; Andersen, Ulrik L.

    2018-01-01

    We demonstrate magnetic-field sensing using an ensemble of nitrogen-vacancy centers by recording the variation in the pump-light absorption due to the spin-polarization dependence of the total ground-state population. Using a 532 nm pump laser, we measure the absorption of native nitrogen-vacancy centers in a chemical-vapor-deposited diamond placed in a resonant optical cavity. For a laser pump power of 0.4 W and a cavity finesse of 45, we obtain a noise floor of ˜100 nT /√{Hz } spanning a bandwidth up to 125 Hz. We project a photon shot-noise-limited sensitivity of ˜1 pT /√{Hz } by optimizing the nitrogen-vacancy concentration and the detection method.

  10. Photoexcited ZnO nanoparticles with controlled defects as a highly sensitive oxygen sensor

    Science.gov (United States)

    Goto, Taku; Shimizu, Yoshiki; Yasuda, Hidehiro; Ito, Tsuyohito

    2016-07-01

    Conductance of photoexcited ZnO nanoparticles with various defects has been investigated in oxygen. ZnO nanoparticles, which show strong photoluminescence peaks originating from interstitial zinc atom (Zni) and singly charged oxygen vacancy (VO+), show oxygen-pressure-dependent conductance changes caused by photoexcitation. Herein, a model is proposed to simulate the conductance changes.

  11. Relation between the concentration of defects and the temperature on a crystal

    Energy Technology Data Exchange (ETDEWEB)

    Adorno, A.T.V.; Cilense, M. (UNESP, Araraquara (Brazil). Inst. de Quimica); Garlipp, W. (Sao Paulo Univ., Sao Carlos (Brazil). Escola de Engenharia)

    1982-01-01

    Following the basic thermodynamics principles, the relation between the concentration of defects and the temperature on a crystal was established. In the case of vacancies, the relation between the changes in the resistivity and the absolute quench temperature was also obtained.

  12. Investigations on variation of defects in fused silica with different annealing atmospheres using positron annihilation spectroscopy

    Science.gov (United States)

    Zhang, Lijuan; Chen, Jing; Jiang, Yilan; Liu, Jiandang; Gu, Bingchuan; Jiang, Xiaolong; Bai, Yang; Zhang, Chuanchao; Wang, Haijun; Luan, Xiaoyu; Ye, Bangjiao; Yuan, Xiaodong; Liao, Wei

    2017-10-01

    The laser damage resistance properties of the fused silica can be influenced by the microstructure variation of the atom-size intrinsic defects and voids in bulk silica. Two positron annihilation spectroscopy techniques have been used to investigate the microstructure variation of the vacancy clusters and the structure voids in the polishing redeposition layer and the defect layer of fused silica after annealing in different atmospheres. The fused silica samples were isothermally annealed at 1000 K for 3 h in a furnace under an air atmosphere, a vacuum atmosphere and a hydrogen atmosphere, respectively. The positron annihilation results show that ambient oxygen atmosphere only affects the surface of the fused silica (about 300 nm depth) due to the large volume and low diffusion coefficient of the oxygen atom. However, hydrogen atoms can penetrate into the defect layer inside the fused silica and then have an influence on vacancy defects and vacancy clusters, while having no effect on the large voids. Besides, research results indicate that an annealing process can reduce the size and concentration of vacancy clusters. The obtained data can provide important information for understanding the laser damage mechanism and improving laser damage resistance properties of the fused silica optics.

  13. Ab initio study of solute transition-metal interactions with point defects in bcc Fe

    NARCIS (Netherlands)

    Olsson, P.; Klaver, T.P.C.; Domain, C.

    2010-01-01

    The properties of 3d, 4d, and 5d transition-metal elements in ?-Fe have been studied using ab initio density-functional theory. The intrinsic properties of the solutes have been characterized as well as their interaction with point defects. Vacancies and interstitials of (110) and (111) orientations

  14. Characterizing the geometric and electronic structure of defects in the "29" copper surface oxide

    Science.gov (United States)

    Therrien, Andrew J.; Hensley, Alyssa J. R.; Zhang, Renqin; Pronschinske, Alex; Marcinkowski, Matthew D.; McEwen, Jean-Sabin; Sykes, E. Charles H.

    2017-12-01

    The geometric and electronic structural characterization of thin film metal oxides is of fundamental importance to many fields such as catalysis, photovoltaics, and electrochemistry. Surface defects are also well known to impact a material's performance in any such applications. Here, we focus on the "29" oxide Cu2O/Cu(111) surface and we observe two common structural defects which we characterize using scanning tunneling microscopy/spectroscopy and density functional theory. The defects are proposed to be O vacancies and Cu adatoms, which both show unique topographic and spectroscopic signatures. The spatially resolved electronic and charge state effects of the defects are investigated, and implications for their reactivity are given.

  15. Point defect engineering strategies to retard phosphorous diffusion in germanium.

    Science.gov (United States)

    Tahini, H A; Chroneos, A; Grimes, R W; Schwingenschlögl, U; Bracht, H

    2013-01-07

    The diffusion of phosphorous in germanium is very fast, requiring point defect engineering strategies to retard it in support of technological application. Density functional theory corroborated with hybrid density functional calculations are used to investigate the influence of the isovalent codopants tin and hafnium in the migration of phosphorous via the vacancy-mediated diffusion process. The migration energy barriers for phosphorous are increased significantly in the presence of oversized isovalent codopants. Therefore, it is proposed that tin and in particular hafnium codoping are efficient point defect engineering strategies to retard phosphorous migration.

  16. Point defect engineering strategies to retard phosphorous diffusion in germanium

    KAUST Repository

    Tahini, H. A.

    2013-01-01

    The diffusion of phosphorous in germanium is very fast, requiring point defect engineering strategies to retard it in support of technological application. Density functional theory corroborated with hybrid density functional calculations are used to investigate the influence of the isovalent codopants tin and hafnium in the migration of phosphorous via the vacancy-mediated diffusion process. The migration energy barriers for phosphorous are increased significantly in the presence of oversized isovalent codopants. Therefore, it is proposed that tin and in particular hafnium codoping are efficient point defect engineering strategies to retard phosphorous migration. © the Owner Societies 2013.

  17. Shock-induced spall in copper: the effects of anisotropy, temperature, loading pulse and defect

    Energy Technology Data Exchange (ETDEWEB)

    Luo, Shengnian [Los Alamos National Laboratory; Germann, Timothy C [Los Alamos National Laboratory; An, Qi [Los Alamos National Laboratory; Han, Li - Bo [USTC

    2009-07-28

    Shock-induced spall in Cu is investigated with molecular dynamics simulations. We examine spallation in initially perfect crystals and defective solids with grain boundaries (columnar bicrystals), stacking faults or vacancies, as well as the effect of temperature and loading pulses. Spall in single crystal Cu is anisotropic, and defects and high temperature may reduce the spall strength. Taylor-wave (triangular shock-release wave) loading is explored in comparison with square wave shock loading.

  18. Defect kinetics in novel detector materials

    CERN Document Server

    MacEvoy, B C

    2000-01-01

    Silicon particle detectors will be used extensively in experiments at the CERN Large Hadron Collider, where unprecedented particle fluences will cause significant atomic displacement damage. We present a model of the evolution of defect concentrations and consequent electrical behaviour in "novel" detector materials with various oxygen and carbon impurity concentrations. The divacancy-oxygen (V/sub 2/O) defect is identified as the cause of changes in device characteristics during /sup 60/Co gamma irradiation. In the case of hadron irradiation changes in detector doping concentration (N/sub eff/) are dominated by cluster defects, in particular the divacancy (V/sub 2/), which exchange charge directly via a non-Shockley-Read- Hall mechanism. The V/sub 2/O defect also contributes to Ne/sub eff/. This defect is more copiously produced during 24 GeV/c proton irradiation than during 1 MeV neutron irradiation on account of the higher vacancy introduction rate, hence the radiation hardness of materials is more sensiti...

  19. Defect branes as Alice strings

    Energy Technology Data Exchange (ETDEWEB)

    Okada, Takashi [Theoretical Biology Laboratory, RIKEN,Wako 351-0198 (Japan); Sakatani, Yuho [Department of Physics and Astronomy,Seoul National University, Seoul 151-747 (Korea, Republic of)

    2015-03-25

    There exist various defect-brane backgrounds in supergravity theories which arise as the low energy limit of string theories. These backgrounds typically have non-trivial monodromies, and if we move a charged probe around the center of a defect, its charge will be changed by the action of the monodromy. During the process, the charge conservation law seems to be violated. In this paper, to resolve this puzzle, we examine a dynamics of the charge changing process and show that the missing charge of the probe is transferred to the background. We then explicitly construct the resultant background after the charge transfer process by utilizing dualities. This background has the same monodromy as the original defect brane, but has an additional charge which does not have any localized source. In the literature, such a charge without localized source is known to appear in the presence of Alice strings. We argue that defect branes can in fact be regarded as a realization of Alice strings in string theory and examine the charge transfer process from that perspective.

  20. Vacancy Mediated Mechanism of Nitrogen Substitution in Carbon Nanotubes

    Science.gov (United States)

    Srivastava, Deepak; Menon, Madhu; Sadanadan, Bindu; Rao, Apparao M.

    2003-01-01

    Nitrogen substitution reaction in a graphene sheet and carbon nanotubes of different diameter are investigated using the generalized tight-binding molecular dynamics method. The formation of a vacancy in curved graphene sheet or a carbon nanotube is found to cause a curvature dependent local reconstruction of the surface. Our simulations and analysis show that vacancy mediated N substitution (rather than N chemisorption) is favored on the surface of nanotubes with diameter larger than 8 nm. This predicted value of the critical minimum diameter for N incorporation is confirmed by experimental results presented.

  1. Visualization of columnar defects in superconductors

    Science.gov (United States)

    Bauer, P.; Rossel, C.; Williams, E. J.; Berger, R.; Daniel, J.; Irmer, B.; Kraus, M.; Kreiselmeyer, G.; Saemann-Ischenko, G.; Karpinski, J.

    1996-02-01

    Columnar defects in single crystals of superconductors were investigated using scanning probe microscopy. We show that the observable topography strongly depends on the crystal structure as well as on the type of the interaction with the probe. In scanning tunneling microscopy studies, the low conductance of the amorphous tracks leads to tip-surface contact. Owing to this contact, the defects are imaged as hollows having a depth that primarily reflects the tunneling distance. For the high transition temperature materials, atomic force microscopy images the real defect structure as hillocks growing out of the surface. This outgrowth of amorphous material is time dependent and produced by the relaxation of irradiation-induced stress. The dynamic outgrowth of the columnar defects is discussed in terms of a so-called “tooth paste” model.

  2. Interaction of carbon with vacancy and self-interstitial atom clusters in {alpha}-iron studied using metallic-covalent interatomic potential

    Energy Technology Data Exchange (ETDEWEB)

    Terentyev, Dmitry, E-mail: dterenty@sckcen.b [SCK-CEN, Nuclear Materials Science Institute, Boeretang 200, B-2400 Mol (Belgium); Anento, Napoleon; Serra, Anna [Department Matematica Aplicada III, E.T.S. Enginyeria de Camins, Universitat Politecnica de Catalunya, Jordi Girona 1-3, 08034 Barcelona (Spain); Jansson, Ville [SCK-CEN, Nuclear Materials Science Institute, Boeretang 200, B-2400 Mol (Belgium); Department of Physics, University of Helsinki, P.O. Box 43, FI-00014, Helsinki 00014 (Finland); Khater, Hassan [Department Matematica Aplicada III, E.T.S. Enginyeria de Camins, Universitat Politecnica de Catalunya, Jordi Girona 1-3, 08034 Barcelona (Spain); Bonny, Giovanni [SCK-CEN, Nuclear Materials Science Institute, Boeretang 200, B-2400 Mol (Belgium)

    2011-01-31

    The presence of even small amount of carbon interstitial impurity affects properties of Fe and Fe-based ferritic alloys. From earlier experiments it follows that carbon exhibits considerably strong interaction with lattice defects and therefore influences their mobility, hence affecting the evolution of the microstructure under irradiation. This work is dedicated to understanding the interaction of carbon-vacancy complexes with glissile dislocation loops, which form in Fe, Fe-based alloys and ferritic steels under irradiation. We apply large scale atomistic simulations coupled with the so-called 'metallic-covalent bonding' interatomic model for the Fe-C system, known to be the most consistent interatomic model available today. With these techniques we have studied (i) the stability of vacancy-carbon clusters; (ii) the interaction of octahedral carbon with 1/2<1 1 1> loops; (iii) possibility of the dynamic drag of carbon by 1/2<1 1 1> loops and (iv) the interaction of 1/2<1 1 1> loops with the most stable vacancy-carbon clusters expected to occur under irradiation. Finally, we have shown that carbon-vacancy complexes act as strong traps for 1/2<1 1 1> loops.

  3. A DFT study of intrinsic point defects in monolayer MoSe2

    Science.gov (United States)

    Shafqat, Alina; Iqbal, Tahir; Majid, Abdul

    2017-10-01

    This study is a computational investigation of the electronic structure of the eight most-frequently observed intrinsic point-defect configurations in monolayer Molybdenum diselenide (m-MoSe2); analyzed using the Amsterdam Density Functional (ADF) BAND package. Pristine m-MoSe2 is an intrinsic semiconductor with a direct band gap of 1.44 eV. MoSe2 is defect-sensitive due to the similar orbital character of the Valence Band Maximum (VBM) and Conduction Band Minimum (CBM), with deep states induced in the structure by the defects. These states can be attributed solely to the metal d and chalcogen p states, which spring enhanced photoluminescence, making MoSe2 a potential candidate for optoelectronic applications. Band-gap narrowing is proportional to the number of chalcogen vacancies. All defect configurations cause shifting of the Fermi-level, with metal vacancies shifting the semiconducting character of pristine m-MoSe2 to metallic. Only the antisite defect configuration of MoSe2 and Mo-vacancies at a large distance could introduce spin in the structure, with spin attributed to the metal d and chalcogen p states. These findings suggest the possible application of m-MoSe2 for fabricating DMS by defect engineering.

  4. Defects in alpha and gamma crystalline nylon6: A computational study

    Directory of Open Access Journals (Sweden)

    Saeid Arabnejad

    2015-10-01

    Full Text Available We present a comparative Density Functional Tight Binding study of structures, energetics, and vibrational properties of α and γ crystalline phases of nylon6 with different types of defects: single and double chain vacancies and interstitials. The defect formation energies are: for a single vacancy 0.66 and 0.64 kcal/mol per monomer, and for an interstitial strand 1.35 and 2.45 kcal/mol per monomer in the α and γ phases, respectively. The presence of defects does not materially influence the relative stability of the two phases, within the accuracy of the method. The inclusion of phononic contributions has a negligible effect. The calculations show that even if it were possible to synthesize the pure phases of nylon6, the defects will be easily induced at room temperature, because vacancy formation energies in both phases are of the order of kT at room temperature. The formation of interstitial defects, on the contrary, requires the energy equivalent to multiple kT values and is much less likely; it is also much less probable in the γ phase than in α. The vibration spectra do not show significant sensitivity to the presence of these defects.

  5. Electric-Field-Driven Dual Vacancies Evolution in Ultrathin Nanosheets Realizing Reversible Semiconductor to Half-Metal Transition.

    Science.gov (United States)

    Lyu, Mengjie; Liu, Youwen; Zhi, Yuduo; Xiao, Chong; Gu, Bingchuan; Hua, Xuemin; Fan, Shaojuan; Lin, Yue; Bai, Wei; Tong, Wei; Zou, Youming; Pan, Bicai; Ye, Bangjiao; Xie, Yi

    2015-12-02

    Fabricating a flexible room-temperature ferromagnetic resistive-switching random access memory (RRAM) device is of fundamental importance to integrate nonvolatile memory and spintronics both in theory and practice for modern information technology and has the potential to bring about revolutionary new foldable information-storage devices. Here, we show that a relatively low operating voltage (+1.4 V/-1.5 V, the corresponding electric field is around 20,000 V/cm) drives the dual vacancies evolution in ultrathin SnO2 nanosheets at room temperature, which causes the reversible transition between semiconductor and half-metal, accompanyied by an abrupt conductivity change up to 10(3) times, exhibiting room-temperature ferromagnetism in two resistance states. Positron annihilation spectroscopy and electron spin resonance results show that the Sn/O dual vacancies in the ultrathin SnO2 nanosheets evolve to isolated Sn vacancy under electric field, accounting for the switching behavior of SnO2 ultrathin nanosheets; on the other hand, the different defect types correspond to different conduction natures, realizing the transition between semiconductor and half-metal. Our result represents a crucial step to create new a information-storage device realizing the reversible transition between semiconductor and half-metal with flexibility and room-temperature ferromagnetism at low energy consumption. The as-obtained half-metal in the low-resistance state broadens the application of the device in spintronics and the semiconductor to half-metal transition on the basis of defects evolution and also opens up a new avenue for exploring random access memory mechanisms and finding new half-metals for spintronics.

  6. Characterization of proton irradiation-induced defect in the A508-3 steel by slow positron beam

    Science.gov (United States)

    Qiang-mao, Wan; Guo-gang, Shu; Rong-shan, Wang; Hui, Ding; Xiao, Peng; Qi, Zhang; Jing, Lei

    2012-09-01

    Proton irradiated A508-3 steel samples at room temperature were characterized by slow positron Doppler broadening spectroscopy to investigate the evolution of the irradiation-induced defects. S parameters of the irradiated samples were higher than those of the unirradiated samples. The S-W plot indicated that only one type of defect was presented in all the samples. These defects seem to be the vacancy-impurity complexes (associated with C, H, Mn or Ni) or divacancies. On the basis of the assumption that irradiation induced-defects consist of mono-vacancies, the concentration of these defects (˜1020/cm3) rapidly increases at the low dose (below about 0.15 dpa) and then tends to saturate at high dose (up to 0.35 dpa).

  7. Interaction of Ti and Cr atoms with point defects in bcc vanadium: A DFT study

    Science.gov (United States)

    Boev, A. O.; Aksyonov, D. A.; Kartamyshev, A. I.; Maksimenko, V. N.; Nelasov, I. V.; Lipnitskii, A. G.

    2017-08-01

    The development of low-swelling radiation-resistant alloys is vital for the creation of reliable fusion reactors. In this article, we revisit the long-standing problem of very low radiation swelling in V-Ti-Cr alloys by means of DFT calculations. In particular, we study double and triple interactions of point defects such as solutes, vacancies and self-interstitial atoms in bcc V. According to our results titanium atom and vacancy are strongly attracted and in addition to pairs form highly stable triple Ti-Vacancy-Ti complexes, which are absent in the case of chromium. By using an analytic model of void growth and using calculated binding energies of point defect complexes in bcc vanadium we obtain three orders of magnitude reduction of swelling rate due to the formation of Ti-Vacancy-Ti complexes, which allows to explain experimental observations. Finally, we explain the causes of the strong attraction between titanium and vacancy using geometry and electronic structure analysis.

  8. Diffusion Mechanisms and Lattice Locations of Thermal-Equilibrium Defects in Si-Ge Alloys

    CERN Multimedia

    Lyutovich, K; Touboltsev, V; Laitinen, P O; Strohm, A

    2002-01-01

    It is generally accepted that Ge and Si differ considerably with respect to intrinsic-point-defect-mediated diffusion. In Ge, the native point defects dominating under thermal-equilibium conditions at all solid-state temperatures accessible in diffusion experiments are vacancies, and therefore Ge self-diffusion is vacancy-controlled. In Si, by contrast, self-interstitials and vacancies co-exist in thermal equilibrium. Whereas in the most thoroughly investigated temperature regime above about 1000$^\\circ$C Si self-diffusion is self-interstitial-controlled, it is vacancy-controlled at lower temperatures. According to the scenario displayed above, self-diffusion in Si-Ge alloys is expected to change from an interstitialcy mechanism on the Si side to a vacancy mechanism on the Ge side. Therefore, $^{71}$Ge self-diffusion experiments in Si$_{1- \\it y}$Ge$_{\\it y}$ as a function of composition Y are highly interesting. In a first series of experiments the diffusion of Ge in 0.4 to 10 $\\mu$m thick, relaxed, low-disl...

  9. The effect of cadmium vacancies on the optical properties of chemically prepared CdS quantum dots

    Energy Technology Data Exchange (ETDEWEB)

    Madan, Shikha; Kumar, Jitender; Singh, Inderpreet; Madhwal, Devinder; Bhatnagar, P K; Mathur, P C, E-mail: shikhamadan16@gmail.co [Material Science Laboratory, Department of Electronic Science, University of Delhi South Campus, Benito Juarez Road, New Delhi-110021 (India)

    2010-10-15

    CdS quantum dots (QDs) in a polyvinyl alcohol (PVA) matrix have been grown by a chemical method and are characterized by transmission electron microscopy (TEM), UV-vis absorption, photoluminescence (PL) and energy dispersive x-ray diffraction (EDX). TEM studies of CdS films show that a nearly spherical cluster of CdS QDs with an average radius of 10-15 nm is formed. From absorption measurements, it is observed that with increasing the PVA concentration from 5 to 8 wt.%, the absorption edge shifts from 3.1 to 3.6 eV, which is attributed to an increase in quantum confinement with decreasing the QD size. PL studies in an energy range of 1.8-3.3 eV show two distinct peaks. The higher-energy peak corresponds to band edge emission, whereas the lower-energy peak corresponds to defect emission. EDX results revealed that the atomic concentration of cadmium is much lower than that of sulfur, indicating that cadmium vacancies are predominant. It was concluded that cadmium vacancies are mainly responsible for defect emission in the PL spectrum.

  10. The effect of structural vacancies on the thermoelectric properties of (Cu₂Te){sub 1–x}(Ga₂Te₃)x

    Energy Technology Data Exchange (ETDEWEB)

    Ye, Zuxin; Young Cho, Jung; Tessema, Misle M. [Optimal Inc., Plymouth Township, MI 48170 (United States); Salvador, James R., E-mail: james.salvador@gm.com [GM Global R and D, Warren, MI 48090 (United States); Waldo, Richard A. [GM Global R and D, Warren, MI 48090 (United States); Wang, Hsin; Cai, Wei [Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831 (United States)

    2013-05-01

    We have studied the effects of structural vacancies on the thermoelectric properties of the ternary compounds (Cu₂Te)1–x(Ga₂Te₃)x (x=0.5, 0.55, 0.571, 0.6, 0.625, 0.667 and 0.75), which are solid solutions found in the pseudo-binary phase diagram for Cu₂Te and Ga₂Te₃, and possesses tunable structural vacancy concentrations. This materials system is not suitable due to the cost and scarcity of the constituent elements, but the vacancy behavior is well understood and will provide a valuable test case for other systems more suitable from the standpoint of cost and abundance of raw materials, which also possesses these vacancy features, but whose structural characterization is lacking at this stage. We find that the nominally defect free phase CuGaTe₂ possess the highest ZT (ZT=S²T/ρκ, where S is the Seebeck coefficient and ρ is the electrical resistivity κ is the thermal conductivity and T is the absolute temperature) which approaches 1 at 840 K and seems to continuously increase above this temperature. This result is due to the unexpectedly low thermal conductivity found for this material at high temperature. The low thermal conductivity was caused by strong Umklapp (thermally resistive scattering processes involving three phonons) phonon scattering. We find that due to the coincidentally strong scattering of carriers by the structural defects that higher concentrations of these features lead to poor electrical transport properties and decreased ZT. - Graphical abstract: Thermal conductivity and zT as a function of temperature for a series of compounds of the type (Cu₂Te)1–x(Ga₂Te₃)x (x=0.5, 0.55, 0.571, 0.6, 0.625, 0.667 and 0.75). Highlights: • All the samples show p-type semiconducting behavior in the temperature dependence of the Seebeck and Hall coefficients. • The increased carrier concentration and the introduction of vacancies diminish the carrier mobility and power factor. • The low

  11. Conductivity Probe

    Science.gov (United States)

    2008-01-01

    The Thermal and Electrical Conductivity Probe (TECP) for NASA's Phoenix Mars Lander took measurements in Martian soil and in the air. The needles on the end of the instrument were inserted into the Martian soil, allowing TECP to measure the propagation of both thermal and electrical energy. TECP also measured the humidity in the surrounding air. The needles on the probe are 15 millimeters (0.6 inch) long. The Phoenix Mission is led by the University of Arizona, Tucson, on behalf of NASA. Project management of the mission is by NASA's Jet Propulsion Laboratory, Pasadena, Calif. Spacecraft development is by Lockheed Martin Space Systems, Denver.

  12. Comparison of nitrogen-vacancy complexes in diamond and cubic SiC: dose dependencies and spin-Hamiltonian parameters

    Science.gov (United States)

    Petrenko, T. L.; Bryksa, V. P.

    2017-08-01

    At present the nitrogen-vacancy (NV) complex in diamond is the most promising defect for application in the area of quantum computing. This provides a stimulus for an extensive search of other defects in semiconductors with similar properties. Recently it was shown that the NCVSi defect complex in SiC is perspectively appropriate for this goal as well. In the present work we perform comparative ab initio studies of NV complexes in diamond and 3C-SiC. We focus both on radiospectroscopic characterization of these defects and on the calculation of the equilibrium concentration of complexes in irradiated crystals. In particular a full set of spin-Hamiltonian parameters including g-tensors, hyperfine tensors and the spin-spin part of zero-field splitting constant Dss were calculated for both negative and neutral charge states as well as for excited quartet states of neutral complexes. Comparison of calculated values with the available experimental data and results of other calculations show good agreement, especially in the case when hybrid and meta-hybrid functionals were used. This makes the unambiguous identification of negative NV complexes in both materials possible. Our calculations reveal that the ground states of neutral complexes are a difficult case for both DFT calculations and experimental observations. This is caused by multi-determinantal behavior of wave function for such complexes, which leads to a large amount of spin contamination and to the broken symmetry solution which appeared for single Slater determinant DFT calculations. Based on the calculated minimum of free energy of neutral and negative complexes in SiC and diamond we obtained the equilibrium concentrations of these complexes depending on the vacancy concentration produced by irradiation. We show that in some dose regions both negative and neutral complexes coexist, while in other regions only one charge state prevails. Comparison of the calculated and experimental dose dependencies for

  13. Ion-irradiation-induced defects in bundles of carbon nanotubes

    CERN Document Server

    Salonen, E; Nordlund, K

    2002-01-01

    We study the structure and formation yields of atomic-scale defects produced by low-dose Ar ion irradiation in bundles of single-wall carbon nanotubes. For this, we employ empirical potential molecular dynamics and simulate ion impact events over an energy range of 100-1000 eV. We show that the most common defects produced at all energies are vacancies on nanotube walls, which at low temperatures are metastable but long-lived defects. We further calculate the spatial distribution of the defects, which proved to be highly non-uniform. We also show that ion irradiation gives rise to the formations of inter-tube covalent bonds mediated by carbon recoils and nanotube lattice distortions due to dangling bond saturation. The number of inter-tube links, as well as the overall damage, linearly grows with the energy of incident ions.

  14. TRLFS of Eu{sup 3+} and Cm{sup 3+} doped La{sub 2}Zr{sub 2}O{sub 7}: A comparison of defect fluorite to pyrochlore structures

    Energy Technology Data Exchange (ETDEWEB)

    Holliday, Kiel, E-mail: holliday7@llnl.gov [Karlsruhe Institut für Technologie, Institut für Nukleare Entsorgung, P.O. Box 3640, D-76021 Karlsruhe (Germany); Lawrence Livermore National Lab, 7000 East Ave., Livermore, CA 94550 (United States); Finkeldei, Sarah; Neumeier, Stefan [Institut für Energie – und Klimaforschung – Nukleare Entsorgung und Reaktorsicherheit (IEK-6), Forschungszentrum Jülich GmbH, D-52425 Jülich (Germany); Walther, Clemens [Karlsruhe Institut für Technologie, Institut für Nukleare Entsorgung, P.O. Box 3640, D-76021 Karlsruhe (Germany); Leibniz Universität Hannover, Institut für Radioökologie und Strahlenschutz, D-30419 Hannover (Germany); Bosbach, Dirk [Institut für Energie – und Klimaforschung – Nukleare Entsorgung und Reaktorsicherheit (IEK-6), Forschungszentrum Jülich GmbH, D-52425 Jülich (Germany); Stumpf, Thorsten [Karlsruhe Institut für Technologie, Institut für Nukleare Entsorgung, P.O. Box 3640, D-76021 Karlsruhe (Germany); Karlsruhe Institut für Technologie, Institut für Anorganische Chemie, D-76131 Karlsruhe (Germany)

    2013-02-15

    Time-resolved laser fluorescence spectroscopy (TRLFS) was used to probe the local environment of Eu{sup 3+} and Cm{sup 3+} doped into La{sub 2}Zr{sub 2}O{sub 7} in both the defect fluorite and pyrochlore structures. It is evident that each structure has a dominant environment for the trivalent dopant ion. This makes it possible to characterize the fluorescence emission spectrum and lifetime for each Eu{sup 3+} and Cm{sup 3+} species. This data can be used for a relative quantification of the Eu{sup 3+} or Cm{sup 3+} in each local environment. This technique has application to verifying single phase material and probing radiation damage, and has been shown to be more sensitive than the current evaluation method of X-ray diffraction. The defect fluorite structure has a poorly defined site due to random oxygen vacancies and a short fluorescence lifetime, while the pyrochlore structure has a well defined emission and long fluorescence lifetime. The Cm{sup 3+} fluorescence from the pyrochlore structure was found to have a greater bathochromic shift (red shift) and larger ground state splitting of the {sup 8}S{sub 7/2} than previously reported in any system.

  15. Ab initio calculation of H interactions with defects in fcc metals : crack tip dislocations and vacancies

    OpenAIRE

    Wang, Yu

    2014-01-01

    In many technological applications of structured metallic alloys, hydrogen embrittlement (HE) is a major concern as it can penetrate in most metals, degrade their properties and lead to premature failures. Despite numerous efforts in the past decades during which many microscopic mechanisms were proposed, a clear understanding of H embrittlement mechanisms has not been achieved yet. Since HE processes occur on an atomic-scale, the exact mechanisms leading to HE are not easily identified exper...

  16. 24 CFR 901.10 - Indicator #1, vacancy rate and unit turnaround time.

    Science.gov (United States)

    2010-04-01

    ... 24 Housing and Urban Development 4 2010-04-01 2010-04-01 false Indicator #1, vacancy rate and unit... HOUSING AND URBAN DEVELOPMENT PUBLIC HOUSING MANAGEMENT ASSESSMENT PROGRAM § 901.10 Indicator #1, vacancy rate and unit turnaround time. This indicator examines the vacancy rate, a PHA's progress in reducing...

  17. 76 FR 76429 - Merchant Marine Personnel Advisory Committee; Vacancies

    Science.gov (United States)

    2011-12-07

    ... SECURITY Coast Guard Merchant Marine Personnel Advisory Committee; Vacancies AGENCY: Coast Guard, DHS... Merchant Marine Personnel Advisory Committee (MERPAC). This Committee advises the Secretary of the Department of Homeland Security on matters related to personnel in the U.S. merchant marine, including but...

  18. 78 FR 1217 - Merchant Marine Personnel Advisory Committee; Vacancies

    Science.gov (United States)

    2013-01-08

    ... SECURITY Coast Guard Merchant Marine Personnel Advisory Committee; Vacancies AGENCY: Coast Guard, DHS... Merchant Marine Personnel Advisory Committee (MERPAC). This Committee advises the Secretary of the Department of Homeland Security on matters related to personnel in the U.S. merchant marine, including but...

  19. 78 FR 54265 - Merchant Marine Personnel Advisory Committee; Vacancies

    Science.gov (United States)

    2013-09-03

    ... SECURITY Coast Guard Merchant Marine Personnel Advisory Committee; Vacancies AGENCY: Coast Guard, DHS... Merchant Marine Personnel Advisory Committee (MERPAC). This Committee advises the Secretary of the Department of Homeland Security on matters related to personnel in the U.S. merchant marine, including but...

  20. Vibrational properties of vacancy in bcc transition metals using ...

    Indian Academy of Sciences (India)

    Embedded atom method; modified embedded atom method; Green's function; force constants; vacancy; phonon dispersion; local density of states; mean square ... employ the modified embedded atom method (MEAM) in which a modified term along with the pair potential and embedding function is added in the total energy.

  1. Growth of metalloid aluminum clusters on graphene vacancies

    Science.gov (United States)

    Alnemrat, Sufian; Mayo, Dennis H.; DeCarlo, Samantha; Hooper, Joseph P.

    2016-01-01

    Ab initio simulations are used to show that graphene vacancy sites may offer a means of templated growth of metalloid aluminum clusters from their monohalide precursors. We present density functional theory and ab initio molecular dynamics simulations of the aluminum halide AlCl interacting with a graphene surface. Unlike a bare Al adatom, AlCl physisorbs weakly on vacancy-free graphene with little charge transfer and no hybridization with carbon orbitals. The barrier for diffusion of AlCl along the surface is negligible. Covalent bonding is seen only with vacancies and results in strong chemisorption and considerable distortion of the nearby lattice. Car-Parrinello molecular dynamics simulations of AlCl liquid around a graphene single vacancy show spontaneous metalloid cluster growth via a process of repeated insertion reactions. This suggests a means of templated cluster nucleation and growth on a carbon substrate and provides some confirmation for the role of a trivalent aluminum species in nucleating a ligated metalloid cluster from AlCl and AlBr solutions.

  2. 75 FR 24961 - Pittsburgh Area Maritime Security Committee; Vacancies

    Science.gov (United States)

    2010-05-06

    ... SECURITY Coast Guard Pittsburgh Area Maritime Security Committee; Vacancies AGENCY: Coast Guard, DHS... the Pittsburgh Area Maritime Security Committee (AMSC) to submit their application for membership, to the Captain of the Port, Pittsburgh, Pennsylvania. DATES: Requests for membership should reach the...

  3. 78 FR 49544 - Great Lakes Pilotage Advisory Committee; Vacancies

    Science.gov (United States)

    2013-08-14

    ... SECURITY Coast Guard Great Lakes Pilotage Advisory Committee; Vacancies AGENCY: Coast Guard, DHS. ACTION: Request for applications. SUMMARY: The Coast Guard seeks applications for membership on the Great Lakes... of Homeland Security and the Coast Guard on matters relating to Great Lakes pilotage, including...

  4. 77 FR 33228 - Great Lakes Pilotage Advisory Committee; Vacancies

    Science.gov (United States)

    2012-06-05

    ... SECURITY Coast Guard Great Lakes Pilotage Advisory Committee; Vacancies AGENCY: Coast Guard, DHS. ACTION: Request for applicants. SUMMARY: The Coast Guard seeks applications for membership on the Great Lakes... of Homeland Security and the Coast Guard on matters relating to Great Lakes pilotage, including...

  5. Triplet states at an O vacancy in alpha-quartz

    DEFF Research Database (Denmark)

    Lægsgaard, Jesper

    2002-01-01

    The energy landscape of an alpha-quartz O vacancy in the lowest triplet state is investigated. Four local minima are identified and geometries, total energies, and electron paramagnetic resonance (EPR) parameters are obtained. On the basis of calculated values for the magnetic dipole interaction...

  6. Vacancy complexes in carbon and boron nitride nanotubes

    CSIR Research Space (South Africa)

    Mashapa, MG

    2012-10-01

    Full Text Available -1 Journal of Nanoscience and Nanotechnology, Vol. 12, 7796-7806, 2012 Vacancy Complexes in Carbon and Boron Nitride Nanotubes M. G. Mashapa1,2, ? N. Chetty1 and S. Sinha Ray2,3 1 Physics Department, University of Pretoria, Pretoria, 0001, South Africa...

  7. 77 FR 15784 - Navigation Safety Advisory Council; Vacancies

    Science.gov (United States)

    2012-03-16

    ... vessel navigation Rules of the Road, aids to maritime navigation, maritime law, vessel safety, port... SECURITY Coast Guard Navigation Safety Advisory Council; Vacancies AGENCY: Coast Guard, DHS. ACTION: Request for applications. SUMMARY: The Coast Guard seeks applications for membership on the Navigation...

  8. 78 FR 42945 - Health Information Technology Policy Committee Vacancy

    Science.gov (United States)

    2013-07-18

    ... OFFICE Health Information Technology Policy Committee Vacancy AGENCY: Government Accountability Office... Reinvestment Act of 2009 (ARRA) established the Health Information Technology Policy Committee (Health IT.... ARRA requires that one member have expertise in health information privacy and security. Due to a...

  9. 77 FR 27774 - Health Information Technology Policy Committee Vacancy

    Science.gov (United States)

    2012-05-11

    ... OFFICE Health Information Technology Policy Committee Vacancy AGENCY: Government Accountability Office... Reinvestment Act of 2009 (ARRA) established the Health Information Technology Policy Committee (Health IT...: [email protected] . GAO: 441 G Street NW., Washington, DC 20548. FOR FURTHER INFORMATION CONTACT: GAO...

  10. Defect studies in low-temperature-grown GaAs

    Energy Technology Data Exchange (ETDEWEB)

    Bliss, D.E.

    1992-11-01

    High content of excess As is incorporated in GaAs grown by low-temperature molecular-beam-epitaxy (LTMBE). The excess As exists primarily as As antisite defects AsGa and a lesser extent of gallium vacancies V[sub Ga]. The neutral AsGa-related defects were measured by infrared absorption at 1[mu]m. Gallium vacancies, V[sub Ga], was investigated by slow positron annihilation. Dependence of defect contents on doping was studied by Si and Be dopants. No free carriers are generated by n-type or p-type doping up to 10[sup 19] cm[sup [minus]3] Si or Be. Raman data indicate Be occupies Ga substitutional sites but Si atom is not substitutional. Si induces more As[sub Ga] in the layer. As As[sub Ga] increases, photoquenchable As[sub Ga] decreases. Fraction of photoquenchable defects correlates to defects within 3 nearest neighbor separations disrupting the metastability. Annealing reduces neutral As[sub Ga] content around 500C, similar to irradiation damaged and plastically deformed Ga[sub As], as opposed to bulk grown GaAs in which As[sub Ga]-related defects are stable up to 1100C. The lower temperature defect removal is due to V[sub Ga] enhanced diffusion of As[sub Ga] to As precipitates. The supersaturated V[sub GA] and also decreases during annealing. Annealing kinetics for As[sub Ga]-related defects gives 2.0 [plus minus] 0.3 eV and 1.5 [plus minus] 0.3 eV migration enthalpies for the As[sub Ga] and V[sub Ga]. This represents the difference between Ga and As atoms hopping into the vacancy. The non-photoquenchable As[sub Ga]-related defects anneal with an activation energy of 1.1 [plus minus] 0.3eV. Be acceptors can be activated by 800C annealing. Temperature difference between defect annealing and Be activation formation of As[sub Ga]-Be[sub Ga] pairs. Si donors can only be partially activated.

  11. Defect studies in low-temperature-grown GaAs

    Energy Technology Data Exchange (ETDEWEB)

    Bliss, David Emory [Univ. of California, Berkeley, CA (United States)

    1992-11-01

    High content of excess As is incorporated in GaAs grown by low-temperature molecular-beam-epitaxy (LTMBE). The excess As exists primarily as As antisite defects AsGa and a lesser extent of gallium vacancies VGa. The neutral AsGa-related defects were measured by infrared absorption at 1μm. Gallium vacancies, VGa, was investigated by slow positron annihilation. Dependence of defect contents on doping was studied by Si and Be dopants. No free carriers are generated by n-type or p-type doping up to 1019 cm-3 Si or Be. Raman data indicate Be occupies Ga substitutional sites but Si atom is not substitutional. Si induces more AsGa in the layer. As AsGa increases, photoquenchable AsGa decreases. Fraction of photoquenchable defects correlates to defects within 3 nearest neighbor separations disrupting the metastability. Annealing reduces neutral AsGa content around 500C, similar to irradiation damaged and plastically deformed GaAs, as opposed to bulk grown GaAs in which AsGa-related defects are stable up to 1100C. The lower temperature defect removal is due to VGa enhanced diffusion of AsGa to As precipitates. The supersaturated VGa and also decreases during annealing. Annealing kinetics for AsGa-related defects gives 2.0 ± 0.3 eV and 1.5 ± 0.3 eV migration enthalpies for the AsGa and VGa. This represents the difference between Ga and As atoms hopping into the vacancy. The non-photoquenchable AsGa-related defects anneal with an activation energy of 1.1 ± 0.3eV. Be acceptors can be activated by 800C annealing. Temperature difference between defect annealing and Be activation formation of AsGa-BeGa pairs. Si donors can only be partially activated.

  12. Influence of point defects on the near edge structure of hexagonal boron nitride

    Science.gov (United States)

    McDougall, Nicholas L.; Partridge, Jim G.; Nicholls, Rebecca J.; Russo, Salvy P.; McCulloch, Dougal G.

    2017-10-01

    Hexagonal boron nitride (hBN) is a wide-band-gap semiconductor with applications including gate insulation layers in graphene transistors, far-ultraviolet light emitting devices and as hydrogen storage media. Due to its complex microstructure, defects in hBN are challenging to identify. Here, we combine x-ray absorption near edge structure (XANES) spectroscopy with ab initio theoretical modeling to identify energetically favorable defects. Following annealing of hBN samples in vacuum and oxygen, the B and N K edges exhibited angular-dependent peak modifications consistent with in-plane defects. Theoretical calculations showed that the energetically favorable defects all produce signature features in XANES. Comparing these calculations with experiments, the principle defects were attributed to substitutional oxygen at the nitrogen site, substitutional carbon at the boron site, and hydrogen passivated boron vacancies. Hydrogen passivation of defects was found to significantly affect the formation energies, electronic states, and XANES. In the B K edge, multiple peaks above the major 1 s to π* peak occur as a result of these defects and the hydrogen passivated boron vacancy produces the frequently observed doublet in the 1 s to σ* transition. While the N K edge is less sensitive to defects, features attributable to substitutional C at the B site were observed. This defect was also calculated to have mid-gap states in its band structure that may be responsible for the 4.1-eV ultraviolet emission frequently observed from this material.

  13. Mechanical properties and fracture behaviour of defective phosphorene nanotubes under uniaxial tension

    Science.gov (United States)

    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.

  14. Pollution Probe.

    Science.gov (United States)

    Chant, Donald A.

    This book is written as a statement of concern about pollution by members of Pollution Probe, a citizens' anti-pollution group in Canada. Its purpose is to create public awareness and pressure for the eventual solution to pollution problems. The need for effective government policies to control the population explosion, conserve natural resources,…

  15. Mobile probes

    DEFF Research Database (Denmark)

    Ørngreen, Rikke; Jørgensen, Anna Neustrup; Noesgaard, Signe Schack

    2016-01-01

    to in an interview. This method provided valuable insight into the contextual use, i.e. how did the online resource transfer to the work practice. However, the research team also found that mobile probes may provide the scaffolding necessary for individual and peer learning at a very local (intra-school) community...

  16. Field-ion microscope studies of the defect structure of the primary state of damage of irradiated metals

    Energy Technology Data Exchange (ETDEWEB)

    Seidman, D. N.

    1975-01-01

    A review is presented of field ion microscope applications in studies of point defect distribution in irradiated metals. FIM results on the primary state of radiation damage in neutron and ion-irradiated iridium and tungsten, at both room-temperature and 78/sup 0/K, showed that it consists of: (1) isolated vacancies; (2) depleted zones; (3) compact vacancy clusters of voids; and (4) dislocation loops. The fraction of vacancies stored in the dislocation loops represented a small fraction of the total vacancy concentration; in the case of tungsten it was approximately 10 percent. These FIM observations provide a simple explanation of the low yield-factor, determined by transmission electron microscopy, for a number of ion-irradiated metals.

  17. First-principles engineering of charged defects for two-dimensional quantum technologies

    Science.gov (United States)

    Wu, Feng; Galatas, Andrew; Sundararaman, Ravishankar; Rocca, Dario; Ping, Yuan

    2017-12-01

    Charged defects in two-dimensional (2D) materials have emerging applications in quantum technologies such as quantum emitters and quantum computation. The advancement of these technologies requires a rational design of ideal defect centers, demanding reliable computation methods for the quantitatively accurate prediction of defect properties. We present an accurate, parameter-free, and efficient procedure to evaluate the quasiparticle defect states and thermodynamic charge transition levels of defects in 2D materials. Importantly, we solve critical issues that stem from the strongly anisotropic screening in 2D materials, that have so far precluded the accurate prediction of charge transition levels in these materials. Using this procedure, we investigate various defects in monolayer hexagonal boron nitride (h -BN ) for their charge transition levels, stable spin states, and optical excitations. We identify CBVN (nitrogen vacancy adjacent to carbon substitution of boron) to be the most promising defect candidate for scalable quantum bit and emitter applications.

  18. Migration of noble gas atoms in interaction with vacancies in silicon

    Science.gov (United States)

    Pizzagalli, L.; Charaf-Eddin, A.

    2015-08-01

    First principles calculations in combination with the nudged elastic band method have been performed in order to determine the mobility properties of various noble gas species (He, Ne, Ar, Kr, and Xe) in silicon, a model semiconducting material. We focussed on single impurity, in interstitial configuration or forming a complex with a mono- or a di-vacancy, since the latter are known to be present and to play a key role in the formation of extended defects like bubbles or platelets. We determined several migration mechanisms and associated activation energies and have discussed these results in relation to available experiments. In particular, conflicting measured values of the migration energy of helium are explained by the present calculations. We also predict that helium diffuses solely as an interstitial, while an opposite behaviour is found for heavier species such as Ar, Kr, and Xe, with the prevailing role of complexes in that case. Finally, our calculations indicate that extended defects evolution by Ostwald ripening is possible for helium and maybe neon, but is rather unlikely for heavier noble gas species.

  19. Anharmonicity effects in impurity-vacancy centers in diamond revealed by isotopic shifts and optical measurements

    Science.gov (United States)

    Ekimov, E. A.; Krivobok, V. S.; Lyapin, S. G.; Sherin, P. S.; Gavva, V. A.; Kondrin, M. V.

    2017-03-01

    We studied isotopically enriched nano- and microdiamonds with optically active GeV- centers synthesized at high pressures and high temperatures in nonmetallic growth systems. The influence of isotopic composition on optical properties has been thoroughly investigated by photoluminescence-excitation (PLE) and photoluminescence (PL) spectroscopy to get insight into the nature and electronic structure of this color center. We have demonstrated that the large frequency defect (difference between oscillation frequencies in the ground and excited electronic states) does bring about large discrepancy between PLE and PL spectra and comparatively high isotopic shift of the zero phonon line. Both effects seem to be rather common to split-vacancy centers (for example SiV-), where the frequency defect reaches record high values. Isotopic substitution of carbon atoms in the diamond lattice results in even larger shifts, which are only partially accounted for by a redistribution of electron density caused by the volume change of the diamond lattice. It was shown that the vibronic frequency in this case does not depend on the mass of carbon atoms. The greatest part of this isotopic shift is due to anharmonicity effects, which constitute a substantial part of vibronic frequency observed in this center. The exact physical mechanism, which leads to significant enhancement of anharmonicity on substitution of 12C to 13C, is yet to be clarified.

  20. The role of Zn vacancies in UV sensing with ZnO nanorods

    Science.gov (United States)

    Barbagiovanni, E. G.; Strano, V.; Franzò, G.; Mirabella, S.

    2016-10-01

    The UV sensing properties of ZnO nanorods (NRs) fabricated by a chemical bath deposition using two different hexamethylenetetramine (HMTA) concentrations, 25 mM and 50 mM, are studied in this work. The NRs are investigated by scanning electron microscopy (SEM), photoluminescence (PL) spectroscopy, and photoconductivity measurements. The SEM images indicate that 25 mM HMTA NRs exhibit merging that increases the growth induced defects in this sample with respect to the 50 mM sample. PL measurements demonstrate a higher optical transition from the doubly ionized Zn vacancy ( VZ n 2 - ) at 2.52 eV in the 50 mM ZnO NRs due to the reduced growth defect density. The photoconductivity measurements indicate better sensitivity and spectral selectivity in the 50 mM NRs, which we present as a result of the VZ n 2 - state. These results are summarised with a UV sensing model based on the optical properties of ZnO NRs, which provides a route for the development of improved sensors.

  1. Model based defect characterization in composites

    Science.gov (United States)

    Roberts, R.; Holland, S.

    2017-02-01

    Work is reported on model-based defect characterization in CFRP composites. The work utilizes computational models of the interaction of NDE probing energy fields (ultrasound and thermography), to determine 1) the measured signal dependence on material and defect properties (forward problem), and 2) an assessment of performance-critical defect properties from analysis of measured NDE signals (inverse problem). Work is reported on model implementation for inspection of CFRP laminates containing multi-ply impact-induced delamination, with application in this paper focusing on ultrasound. A companion paper in these proceedings summarizes corresponding activity in thermography. Inversion of ultrasound data is demonstrated showing the quantitative extraction of damage properties.

  2. Vacancies in ordered and disordered titanium monoxide: Mechanism of B1 structure stabilization

    Energy Technology Data Exchange (ETDEWEB)

    Kostenko, M.G. [Institute of Solid State Chemistry, The Ural Branch of the Russian Academy of Sciences, Pervomayskaya 91, Ekaterinburg 620990 (Russian Federation); Lukoyanov, A.V. [Institute of Metal Physics, The Ural Branch of the Russian Academy of Sciences, S. Kovalevskoy 18, Ekaterinburg 620990 (Russian Federation); Ural Federal University named after First President of Russia B.N. Yeltsin, Mira 19, Ekaterinburg 620002 (Russian Federation); Zhukov, V.P. [Institute of Solid State Chemistry, The Ural Branch of the Russian Academy of Sciences, Pervomayskaya 91, Ekaterinburg 620990 (Russian Federation); Rempel, A.A., E-mail: rempel@ihim.uran.ru [Institute of Solid State Chemistry, The Ural Branch of the Russian Academy of Sciences, Pervomayskaya 91, Ekaterinburg 620990 (Russian Federation); Ural Federal University named after First President of Russia B.N. Yeltsin, Mira 19, Ekaterinburg 620002 (Russian Federation)

    2013-08-15

    The electronic structure and stability of three phases of titanium monoxide TiO{sub y} with B1 type of the basic structure have been studied. Cubic phase without structural vacancies, TiO, and two phases with structural vacancies, monoclinic Ti{sub 5}O{sub 5} and cubic disordered TiO{sub 1.0}, was treated by means of first-principles calculations within the density functional theory with pseudo-potential approach based on the plane wave's basis. The ordered monoclinic phase Ti{sub 5}O{sub 5} was found to be the most stable and the cubic TiO without vacancies the less stable one. The role of structural vacancies in the titanium sublattice is to decrease the Fermi energy, the role of vacancies in the oxygen sublattice is to contribute to the appearance of Ti–Ti bonding interactions through these vacancies and to reinforce the Ti–Ti interactions close to them. Listed effects are significantly pronounced if the vacancies in the titanium and oxygen sublattices are associated in the so called “vacancy channels” which determine the formation of vacancy ordered structure of monoclinic Ti{sub 5}O{sub 5}-type. - Graphical abstract: Changes in total DOS of titanium monoxide when going from vacancy-free TiO to TiO with disordered structural vacancies and to TiO with ordered structural vacancies. Highlights: • Ordered monoclinic Ti{sub 5}O{sub 5} is the most stable phase of titanium monoxide. • Vacancy-free TiO is the less stable phase of the titanium monoxide. • Ordering of oxygen vacancies leads to the appearance of Ti–Ti bonding interactions. • Titanium vacancies contribute significantly to the decreasing of the Fermi energy.

  3. Mobility and stability of large vacancy and vacancy-copper clusters in iron: An atomistic kinetic Monte Carlo study

    Energy Technology Data Exchange (ETDEWEB)

    Castin, N., E-mail: ncastin@sckcen.be [Studiecentrum voor Kernenergie - Centre d' Etudes de l' energie Nucleaire (SCK-CEN), Nuclear Materials Science Institute, Unit Structural Materials Modelling and Microstructure-Boeretang 200, B2400 Mol (Belgium); Pascuet, M.I., E-mail: pascuet@cnea.gov.ar [Consejo Nacional de Investigaciones Cientificas y Tecnicas (CONICET), Av. Rivadavia 1917, C1033AAJ Buenos Aires (Argentina); Malerba, L. [Studiecentrum voor Kernenergie - Centre d' Etudes de l' energie Nucleaire (SCK-CEN), Nuclear Materials Science Institute, Unit Structural Materials Modelling and Microstructure-Boeretang 200, B2400 Mol (Belgium)

    2012-10-15

    The formation of Cu-rich precipitates under irradiation is a major cause for changes in the mechanical response to load of reactor pressure vessel steels. In previous works, it has been shown that the mechanism under which precipitation occurs is governed by diffusion of vacancy-copper (VCu) complexes, also in the absence of irradiation. Coarse-grained computer models (such as object kinetic Monte Carlo) aimed at simulating irradiation processes in model alloys or steels should therefore explicitly include the mobility of Cu precipitates, as a consequence of vacancy hops at their surface. For this purpose, in this work we calculate diffusion coefficients and lifetimes for a large variety of VCu complexes. We use an innovative atomistic model, where vacancy migration energies are calculated with little approximations, taking into account all effects of static relaxation and long-range chemical interaction as predicted by an interatomic potential. Our results show that, contrary to what intuition might suggest, saturation in vacancies tend to slow down the transport of Cu atoms.

  4. Photonic Crystal Biosensor with In-Situ Synthesized DNA Probes for Enhanced Sensitivity

    Energy Technology Data Exchange (ETDEWEB)

    Hu, Shuren [Vanderbilt University, Nashville; Zhao, Y. [Vanderbilt University, Nashville; Retterer, Scott T [ORNL; Kravchenko, Ivan I [ORNL; Weiss, Sharon [Vanderbilt University, Nashville

    2013-01-01

    We report on a nearly 8-fold increase in multi-hole defect photonic crystal biosensor response by incorporating in-situ synthesis of DNA probes, as compared to the conventional functionalization method employing pre-synthesized DNA probe immobilization.

  5. Theoretical investigation on the point defect formation energies in beryllium and comparison with experiments

    Directory of Open Access Journals (Sweden)

    L. Ferry

    2017-08-01

    Full Text Available Beryllium will be used as a plasma-facing material for ITER and will retain radioactive tritium fuel under normal operating conditions; this poses a safety issue. Vacancies play one the key roles in the trapping of tritium. This paper presents a first-principles investigation dedicated to point defect in hcp beryllium. After showing the bulk properties calculated herein agree well with experimental data, we calculated the formation energy of a single-vacancy and henceforth propose an estimate of 0.72 eV. This value is discussed with regard to previous theoretical and experimental studies.

  6. Theory of the carbon vacancy in 4 H -SiC: Crystal field and pseudo-Jahn-Teller effects

    Science.gov (United States)

    Coutinho, José; Torres, Vitor J. B.; Demmouche, Kamel; Öberg, Sven

    2017-11-01

    The carbon vacancy in 4 H -SiC is a powerful minority carrier recombination center in as-grown material and a major cause of degradation of SiC-based devices. Despite the extensiveness and maturity of the literature regarding the characterization and modeling of the defect, many fundamental questions persist. Among them, we have the shaky connection of the EPR data to the electrical measurements lacking sublattice site resolution, the physical origin of the pseudo-Jahn-Teller effect, the reasoning for the observed sublattice dependence of the paramagnetic states, and the severe temperature dependence of some hyperfine signals, which cannot be accounted for by a thermally activated dynamic averaging between equivalent Jahn-Teller distorted structures. In this work, we address these problems by means of semilocal and hybrid density functional calculations. We start by inventorying a total of four different vacancy structures from the analysis of relative energies. Diamagnetic states have well defined low-energy structures, whereas paramagnetic states display metastability. The reasoning for the rich structural variety is traced back to the filling of electronic states which are shaped by a crystal-field-dependent (and therefore site-dependent) pseudo-Jahn-Teller effect. From calculated minimum energy paths for defect rotation and transformation mechanisms, combined with the calculated formation energies and electrical levels, we arrived at a configuration-coordinate diagram of the defect. The diagram provides us with a detailed first-principles picture of the defect when subject to thermal excitations. The calculated acceptor and donor transitions agree well with the binding energies of electrons emitted from the Z1 /2 and EH6 /7 traps, respectively. From the comparison of calculated and measured U -values, and correlating the site-dependent formation energies with the relative intensity of the DLTS peaks in as-grown material, we assign Z1 (EH6) and Z2 (EH7) signals

  7. Vacancy ordering in γ-Fe 2O 3 nanocrystals observed by 57Fe NMR

    Science.gov (United States)

    Bastow, T. J.; Trinchi, A.; Hill, M. R.; Harris, R.; Muster, T. H.

    2009-09-01

    The identification by 57Fe internal field nuclear magnetic resonance (NMR) of hyperfine fields at four Fe sites in the (average) tetragonal unit cell of vacancy-ordered γ-Fe 2O 3 (maghemite) is reported. The effects of vacancy redistribution due to annealing the partially vacancy-ordered form has been observed in the 57Fe lineshape. In addition, the reduction of the particle size of the vacancy-ordered form has been observed to gradually eliminate the vacancy ordering and then to cause a transition from ferrimagnetism to superparamagnetism.

  8. Ab initio modeling of vacancies, antisites, and Si dopants in ordered InGaAs

    Science.gov (United States)

    Wang, Jingyang; Lukose, Binit; Thompson, Michael O.; Clancy, Paulette

    2017-01-01

    In0.53Ga0.47As, a III-V compound semiconductor with high electron mobility, is expected to bring better performance than silicon in next-generation n-type MOSFET devices. However, one major challenge to its wide scale adoption is the difficulty of obtaining high enough dopant activation. For Si-doped InGaAs, the best current experimental result, involving 10 min of furnace annealing at temperatures above 700 °C, yields a free electron concentration of 1.4 ×1019 cm-3, a value that still falls short of requirement for practical applications. In this paper, we investigate the origin of low dopant activation in InGaAs by calculating formation energies for a wide variety of single point defects (Si substutionals, Si tetrahedral interstitials, vacancies, and antisites) in Si-doped In0.5Ga0.5As in a CuAu-I type crystal structure. We find that (1) a high electron concentration can only be achieved under In/Ga-poor growth conditions, while As-poor conditions inhibit n-type doping; and (2) in heavily n-doped samples, cation vacancies VIn/Ga-3 contribute the most to the compensation of excess Si donors via the Si III - VIII mechanism (III = In/Ga), thus becoming the limiting factor to higher dopant activation. Under the most favorable growth conditions for n-doping, we find the maximum carrier concentration to be 5.2 ×1018 cm-3 under thermal equilibrium, within an order of magnitude of the best experimental value.

  9. Properties of hydrogen and hydrogen-vacancy complexes in the rutile phase of titanium dioxide

    Science.gov (United States)

    Filippone, F.; Mattioli, G.; Alippi, P.; Amore Bonapasta, A.

    2009-12-01

    The interaction of atomic H with host atoms and oxygen vacancies (VO) in the rutile phase of the TiO2 metal oxide has been investigated by using density-functional theory-local spin density (DFT-LSD) and DFT-LSD+U theoretical methods. The achieved results show that H in rutile presents quite different and peculiar properties with respect to other semiconductors and metal oxides. It behaves indeed neither as an amphoteric impurity, as it does in Si and GaAs, nor as a shallow donor, as it has been proposed in ZnO. Moreover, H in rutile represents a failure of a theoretical model proposing a universal alignment of the H-induced electronic level in the energy gaps of semiconductors, which predicts a shallow donor behavior of H in ZnO and TiO2 . Present results show indeed that H behaves as a deep donor in rutile and always forms an OH+ complex, independent of the position of the Fermi energy. This very unusual behavior of H can be accounted for by a peculiar property of TiO2 regarding its capability of localizing extra electrons at Ti+3 sites. The electron lost by H can be accommodated indeed by a Ti+4 atom which evolves in a Ti+3 defect. This accounts for the deep behavior of H and implies that the electronic level it induces in the TiO2 energy gap has, actually, a Ti+3 character quite similar to that characterizing an O vacancy (VO) , thus distinguishing H in rutile from H in other semiconductors. Finally, H can form stable H-VO complexes where it takes the place of the missing O atom by forming a bond with a prevailing ionic character, at variance with a multicenter bond model proposed for the same complexes in ZnO.

  10. Method for calculating ionic and electronic defect concentrations in y-stabilised zirconia

    Energy Technology Data Exchange (ETDEWEB)

    Poulsen, F.W. [Risoe National Lab., Materials Research Dept., Roskilde (Denmark)

    1997-10-01

    A numerical (trial and error) method for calculation of concentration of ions, vacancies and ionic and electronic defects in solids (Brouwer-type diagrams) is presented. No approximations or truncations of the set of equations describing the chemistry for the various defect regions are used. Doped zirconia and doped thoria with simultaneous presence of protonic and electronic defects are taken as examples: 7 concentrations as function of oxygen partial pressure and/or water vapour partial pressure are determined. Realistic values for the equilibrium constants for equilibration with oxygen gas and water vapour, as well as for the internal equilibrium between holes and electrons were taken from the literature. The present mathematical method is versatile - it has also been employed by the author to treat more complex systems, such as perovskite structure oxides with over- and under-stoichiometry in oxygen, cation vacancies and simultaneous presence of protons. (au) 6 refs.

  11. The role of Frenkel defect diffusion in dynamic annealing in ion-irradiated Si

    Energy Technology Data Exchange (ETDEWEB)

    Wallace, J. B.; Aji, L. B. Bayu; Martin, A. A.; Shin, S. J.; Shao, L.; Kucheyev, S. O.

    2017-01-06

    The formation of stable radiation damage in crystalline solids often proceeds via complex dynamic annealing processes, involving migration and interaction of ballistically-generated point defects. The dominant dynamic annealing processes, however, remain unknown even for crystalline Si. Here, we use a pulsed ion beam method to study defect dynamics in Si bombarded in the temperature range from -20 to 140 °C with 500 keV Ar ions. Results reveal a defect relaxation time constant of ~10–0.2 ms, which decreases monotonically with increasing temperature. The dynamic annealing rate shows an Arrhenius dependence with two well-defined activation energies of 73 ± 5 meV and 420 ± 10 meV, below and above 60 °C, respectively. Rate theory modeling, bench-marked against this data, suggests a crucial role of both vacancy and interstitial diffusion, with the dynamic annealing rate limited by the migration and interaction of vacancies.

  12. Characterization of Te-antisite-related defects in HgCdTe

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Ziyan [National Laboratory for Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of Sciences, 500 Yu Tian Road, Shanghai 200083 (China); Huang, Yan, E-mail: yhuang@mail.sitp.ac.cn [National Laboratory for Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of Sciences, 500 Yu Tian Road, Shanghai 200083 (China); State Key Laboratory of Functional Materials for Informatics, Shanghai Institute of Microsystem and Information Technology, Chinese Academy of Sciences, 865 Changning Road, Shanghai 200050 (China); Chen, Xiaoshuang, E-mail: xschen@mail.sitp.ac.cn [National Laboratory for Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of Sciences, 500 Yu Tian Road, Shanghai 200083 (China); Zhou, Xiaohao; Zhao, Huxian; Lu, Wei [National Laboratory for Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of Sciences, 500 Yu Tian Road, Shanghai 200083 (China)

    2013-11-15

    Te-antisite-related defects in Hg{sub 1−x}Cd{sub x}Te were considered as deep-level-suppliers and responsible for inferior device performance, but the underlying mechanism is still unclear. Here, the Te-antisite-related native defects were investigated using first-principles calculations. A novel defect complex with a “double-broken-bond” structure through antisite-vacancy coupling was found, and the geometrical and electronic structures of different antisite-vacancy coupling configurations were characterized. The split of antisite-Te−5p state within different crystal-fields is found to be the origin of different recombination/trap levels. To annihilate the recombination centers, a two-stage annealing procedure under Hg-rich conditions should be an effective way according to the formation energy calculations.

  13. Defect formation and electronic structure regulated by strain engineering in ReS2

    Science.gov (United States)

    Min, Y. M.; Wang, A. Q.; Ren, X. M.; Liu, L. Z.; Wu, X. L.

    2018-01-01

    By using first-principles calculations, we investigated the monolayer ReS2 with vacancies under strain engineering, specifically focusing on its energy of formation, band gap, electron density of states, effective mass and optical properties. The calculated results disclose that S4 defect is more likely to form than other kinds of vacancies. Asymmetric deformation induced by strain makes its band structure transformation from direct band gap to indirect band gap. The analysis of the partial density of states indicates that the Re-d and S-p orbitals are the major components of the defect states, being different from MoS2, the defect states locate both above and below the Fermi level. Moreover, the effective mass was sensitive and anisotropic under the external strain. The reflection spectrum can be greatly tuned by the external strains, which indicates that the ReS2 monolayer has promising applications in nanoscale strain sensor and conductance-switch FETs.

  14. Frenkel defect process in amorphous silica

    Science.gov (United States)

    Kajihara, Koichi; Hirano, Masahiro; Skuja, Linards; Hosono, Hideo

    2011-06-01

    Point defects strongly influence optical properties of synthetic amorphous silica (synthetic a-SiO2) used in excimer laser photolithography and their properties are intensively studied. Decomposition of an Si-O-Si bond into a pair of oxygen vacancy and interstitial oxygen species is an intrinsic defect process in a-SiO2. It is similar to the creation of vacancy-interstitial pairs in crystalline materials and is regarded as "Frenkel defect process" in an amorphous material. Oxygens are also known to be emitted from a-SiO2 surfaces under irradiation with vacuumultraviolet (VUV) light or electron beam. However, the anion part of the Frenkel pair in a-SiO2, interstitial oxygen atom, lacks reliable spectroscopic signatures. Therefore, Frenkel process has been studied much less than another intrinsic defect process in a-SiO2, a simple cleavage of an Si-O bond, yielding a pair of silicon and oxygen dangling bonds. Interstitial oxygen molecule (O2), a common form of the interstitial oxygen species in a-SiO2, exhibits characteristic infrared photoluminescence (PL) at 1272 nm. This PL band allows interstitial O2 to be detected selectively with a high sensitivity, and is useful in studying Frenkel defect processes in both a-SiO2 and crystalline SiO2. The Frenkel process is dominant over the formation of the dangling bond pairs in highpurity synthetic a-SiO2. Both these processes are influenced by the degree of the structural disorder of a-SiO2characterized by distribution of Si-O-Si angles. Fluorine doping promotes the structural relaxation and is useful in decreasing the concentration of "strained" Si-O-Si bonds, which have Si-O-Si bond angles widely different from the relaxed angle and are vulnerable to radiation. Moderate fluorine doping is effective in improving both UV-VUV transparency and radiation hardness, whereas heavy fluorine doping tends to enhance defect processes involving the Frenkel mechanism and to degrade the radiation hardness.

  15. The role of native point defects and surface chemical reactions in the formation of Schottky barriers and high n-type doping in zinc oxide

    Science.gov (United States)

    Doutt, Daniel R.

    ZnO has received renewed interest in recent years due to its exciting semiconductor properties and remarkable ability to grow nanostructures. As a wide band gap semiconductor, ZnO has many potential future applications including blue/UV light emitters, transparent conductors, biosensors, and electronic nanoscale devices. While the versatility of ZnO is exciting, many hurdles keep it from reaching full device potential. Chief among them are the role of native point defects and impurities in the fabrication of high quality contacts and high, yet controllable, n- and p-type doping. The scope of this work explores the electronic properties of ZnO surfaces and interfaces and the impact of native point defects on Schottky barrier formation and doping. The results presented here use a complement of depth-resolved cathodoluminescence spectroscopy (DRCLS), atomic force microscopy (AFM), Kelvin probe force microscopy (KPFM), and surface photovoltage spectroscopy (SPS) to show that surface treatment and processing plays a significant role in the quality, stability, and efficiency of potential next generation devices. This is evident in our results showing that the Zn-polar surface is more stable and capable of forming higher quality Au Schottky barriers as compared to the O-polar surface. We go on to reveal a significant metal sensitivity and surface polarity dependence that correlates with defects and interface chemistry on ZnO. We've also shown the significant impact of surface preparation and post processing techniques on the optical efficiency and stability of ZnO surfaces. Our measurements reveal that remote oxygen plasma (ROP) processing is capable of decreasing oxygen vacancy related defects (VO-R) on the O-polar surfaces as well as creating new zinc vacancy related (VZn-R) defects on the Zn-polar surface. Furthermore, we have correlated the formation of native point defects with interface chemical reactions and surface morphology on ZnO. With this, we were able to

  16. Neural Tube Defects

    Science.gov (United States)

    ... vitamin, before and during pregnancy prevents most neural tube defects. Neural tube defects are usually diagnosed before the infant is ... or imaging tests. There is no cure for neural tube defects. The nerve damage and loss of function ...

  17. Extended defects in Germanium

    CERN Document Server

    Osgood, R M

    2008-01-01

    Intends to provide a fundamental understanding of the extended-defect formation during Ge materials and device processing, providing ways to distinguish harmful from less detrimental defects and should point out ways for defect engineering and control.

  18. CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES: First-principle study of native defects in CuScO2 and CuYO2

    Science.gov (United States)

    Fang, Zhi-Jie; Shi, Li-Jie; Liu, Yong-Hui

    2008-11-01

    This paper studies the electronic structure and native defects in transparent conducting oxides CuScO2 and CuYO2 using the first-principle calculations. Some typical native copper-related and oxygen-related defects, such as vacancy, interstitials, and antisites in their relevant charge state are considered. The results of calculation show that, CuMO2(M = Sc, Y) is impossible to show n-type conductivity ability. It finds that copper vacancy and oxygen interstitial have relatively low formation energy and they are the relevant defects in CuScO2 and CuYO2. Copper vacancy is the most efficient acceptor, and under O-rich condition oxygen antisite also becomes important acceptor and plays an important role in p-type conductivity.

  19. Single ion impact detection and scanning probe aligned ion implantation for quantum bit formation

    Energy Technology Data Exchange (ETDEWEB)

    Weis, Christoph D.

    2011-10-04

    Quantum computing and quantum information processing is a promising path to replace classical information processing via conventional computers which are approaching fundamental physical limits. Instead of classical bits, quantum bits (qubits) are utilized for computing operations. Due to quantum mechanical phenomena such as superposition and entanglement, a completely different way of information processing is achieved, enabling enhanced performance for certain problem sets. Various proposals exist on how to realize a quantum bit. Among them are electron or nuclear spins of defect centers in solid state systems. Two such candidates with spin degree of freedom are single donor atoms in silicon and nitrogen vacancy (NV) defect centers in diamond. Both qubit candidates possess extraordinary qualities which makes them promising building blocks. Besides certain advantages, the qubits share the necessity to be placed precisely in their host materials and device structures. A commonly used method is to introduce the donor atoms into the substrate materials via ion implantation. For this, focused ion beam systems can be used, or collimation techniques as in this work. A broad ion beam hits the back of a scanning probe microscope (SPM) cantilever with incorporated apertures. The high resolution imaging capabilities of the SPM allows the non destructive location of device areas and the alignment of the cantilever and thus collimated ion beam spot to the desired implant locations. In this work, this technique is explored, applied and pushed forward to meet necessary precision requirements. The alignment of the ion beam to surface features, which are sensitive to ion impacts and thus act as detectors, is demonstrated. The technique is also used to create NV center arrays in diamond substrates. Further, single ion impacts into silicon device structures are detected which enables deliberate single ion doping.

  20. Stability of Pt{sub n} cluster on free/defective graphene: A first-principles study

    Energy Technology Data Exchange (ETDEWEB)

    Yang, G.M. [College of Physics, Changchun Normal University, Changchun 130032 (China); College of Materials Science and Engineering, Key Laboratory of Automobile Materials of MOE, Jilin University, Changchun 130012 (China); Fan, X.F., E-mail: xffan@jlu.edu.cn [College of Materials Science and Engineering, Key Laboratory of Automobile Materials of MOE, Jilin University, Changchun 130012 (China); Shi, S.; Huang, H.H. [College of Materials Science and Engineering, Key Laboratory of Automobile Materials of MOE, Jilin University, Changchun 130012 (China); Zheng, W.T., E-mail: wtzheng@jlu.edu.cn [College of Materials Science and Engineering, Key Laboratory of Automobile Materials of MOE, Jilin University, Changchun 130012 (China)

    2017-01-15

    Highlights: • The single-vacancy can enhance obviously the adsorption of Pt cluster on graphene. • Pt clusters on defected graphene prefer to adopt the close-packed model, except Pt{sub 13}. • The contact way of Pt{sub n} clusters on single-vacancy changes with the size increasing. - Abstract: With first-principles methods, we investigate the stability of isolated Pt{sub n} clusters from Sutton-Chen model and close-packed model, and their adsorption on defected graphene. The single-vacancy in graphene is found to enhance obviously the adsorption energy of Pt cluster on graphene due to the introduction of localized states near Fermi level. It is found that the close-packed model is more stable than Sutton-Chen model for the adsorption of Pt{sub n} cluster on single-vacancy graphene, except the magic number n = 13. The cluster Pt{sub 13} may be the richest one for small Pt clusters on defected graphene due to the strong adsorption on single-vacancy. The larger cluster adsorbed on defected graphene is predicted with the close-packed crystal structure. The charge is found to transfer from the Pt atom/cluster to graphene with the charge accumulation at the interface and the charge polarization on Pt cluster. The strong interaction between Pt cluster and single vacancy can anchor effectively the Pt nanoparticles on graphene and is also expected that the new states introduced near Fermi level can enhance the catalytic characteristic of Pt cluster.

  1. Identifying the influence of the intrinsic defects in Gd-doped ZnO thin-films

    KAUST Repository

    Flemban, Tahani H.

    2016-02-08

    Gd-doped ZnO thin films were prepared using pulsed laser deposition at different oxygen pressures and varied Gd concentrations. The effects of oxygen deficiency-related defects on the Gd incorporation, optical and structural properties, were explored by studying the impact of oxygen pressure during deposition and post-growth thermal annealing in vacuum. Rutherford Backscattering Spectrometry revealed that the Gd concentration increases with increasing oxygen pressure for samples grown with the same Gd-doped ZnO target. Unexpectedly, the c-lattice parameter of the samples tends to decrease with increasing Gd concentration, suggesting that Gd-defect complexes play an important role in the structural properties. Using low-temperature photoluminescence(PL), Raman measurements and density functional theory calculations, we identified oxygen vacancies as the dominant intrinsic point defects. PL spectra show a defect band related to oxygen vacancies for samples grown at oxygen deficiency.

  2. Defects control in the synthesis of low-dimensional zinc oxide

    Science.gov (United States)

    Takaki, Hidetaka; Inoue, Shuhei; Matsumura, Yukihiko

    2017-09-01

    Zinc oxide (ZnO) has recently gained interest in the semiconductor field. Controlling defects can lead to band-gap engineering and this concept was explored for the synthesis of ZnO with various types of defects. In this study, we describe a method to synthesize quasi one-dimensional ZnO using gold nanoparticles as a template, using which we successfully controlled defect types like oxygen vacancies, oxygen interstitials, and zinc interstitials. Because the rate determination was the generation of Zn, it will be possible to synthesize ZnO with only zinc interstitials by independent supply of CO and O2.

  3. O-vacancies in (i) nano-crystalline HfO2 and (i) non-crystalline SiO2 and Si3N4 studied by X-ray absorption spectroscopy.

    Science.gov (United States)

    Lucovsky, Gerald; Miotti, Leonardo; Bastos, Karen Paz

    2012-06-01

    Performance and reliability in semiconductor devices are limited by electronically active defects, primarily O-atom and N-atom vacancies. Synchrotron X-ray spectroscopy results, interpreted in the context of two-electron multiplet theories, have been used to analyze conduction band edge, and O-vacancy defect states in nano-crystalline transition metal oxides, e.g., HfO2, and the noncrystalline dielectrics, SiO2, Si3N4 and Si-oxynitride alloys. Two-electron multiplet theory been used to develop a high-spin state equivalent d2 model for O-vacancy allowed transitions and negative ion states as detected by X-ray absorption spectroscopy in the O K pre-edge regime. Comparisons between theory and experiment have used Tanabe-Sugano energy level diagrams for determining the symmetries and relative energies of intra-d-state transitions for an equivalent d2 ground state occupancy. Trap-assisted-tunneling, Poole-Frenkel hopping transport, and the negative bias temperature instability have been explained in terms of injection and/or trapping into O-atom and N-atom vacancy sites, and applied to gate dielectric, and metal-insulator-metal structures.

  4. Study of the temperature evolution of defect agglomerates in neutron irradiated molybdenum single crystals

    Energy Technology Data Exchange (ETDEWEB)

    Lambri, O.A. [Instituto de Fisica Rosario. Member of the CONICET' s Research Staff, Avda. Pellegrini 250, (2000) Rosario, Santa Fe (Argentina); Facultad de Ciencias Exactas, Ingenieria y Agrimensura, Universidad Nacional de Rosario, Laboratorio de Materiales, Escuela de Ingenieria Electrica, Avda. Pellegrini 250, (2000) Rosario, Santa Fe (Argentina)], E-mail: olambri@fceia.unr.edu.ar; Zelada-Lambri, G.I. [Facultad de Ciencias Exactas, Ingenieria y Agrimensura, Universidad Nacional de Rosario, Laboratorio de Materiales, Escuela de Ingenieria Electrica, Avda. Pellegrini 250, (2000) Rosario, Santa Fe (Argentina); Cuello, G.J. [Institut Laue Langevin, 6, rue Jules Horowitz, BP 156, 38042 Grenoble (France); Departamento de Fisica Aplicada II, Facultad de Ciencias y Tecnologia, Universidad del Pais Vasco, Apdo. 644, 48080 Bilbao, Pais Vasco (Spain); Bozzano, P.B. [Laboratorio de Microscopia Electronica. Unidad de Actividad Materiales, Centro Atomico Constituyentes, Comision Nacional de Energia Atomica, Avda. Gral. Paz 1499, (1650) San Martin (Argentina); Garcia, J.A. [Departamento de Fisica Aplicada II, Facultad de Ciencias y Tecnologia, Universidad del Pais Vasco, Apdo. 644, 48080 Bilbao, Pais Vasco (Spain)

    2009-04-15

    Small angle neutron scattering as a function of temperature, differential thermal analysis, electrical resistivity and transmission electron microscopy studies have been performed in low rate neutron irradiated single crystalline molybdenum, at room temperature, for checking the evolution of the defects agglomerates in the temperature interval between room temperature and 1200 K. The onset of vacancies mobility was found to happen in temperatures within the stage III of recovery. At around 550 K, the agglomerates of vacancies achieve the largest size, as determined from the Guinier approximation for spherical particles. In addition, the decrease of the vacancy concentration together with the dissolution of the agglomerates at temperatures higher than around 920 K was observed, which produce the release of internal stresses in the structure.

  5. A study of defect cluster formation in vanadium by heavy ion irradiation

    Energy Technology Data Exchange (ETDEWEB)

    Sekimura, Naoto; Shirao, Yasuyuki; Morishita, Kazunori [Tokyo Univ. (Japan)

    1996-10-01

    Formation of defect clusters in thin foils of vanadium was investigated by heavy ion irradiation. In the very thin region of the specimens less than 20 nm, vacancy clusters were formed under gold ion irradiation, while very few clusters were detected in the specimens irradiated with 200 and 400 keV self-ions up to 1 x 10{sup 16} ions/m{sup 2}. The density of vacancy clusters were found to be strongly dependent on ion energy. Only above the critical value of kinetic energy transfer density in vanadium, vacancy clusters are considered to be formed in the cascade damage from which interstitials can escape to the specimen surface in the very thin region. (author)

  6. Computer simulation study of extrinsic defects in PbWO sub 4 crystals

    CERN Document Server

    Lin Qi Sheng

    2003-01-01

    This paper presents the results of a simulation study of extrinsic defects in lead tungstate crystal. The results reveal that monovalent ions preferentially enter the Pb sites, whereas pentavalent ions preferentially occupy the W sites, and both of them will simultaneously produce oxygen vacancies to keep the charge neutrality. The solution energy of trivalent dopants is a strong function of the dopant's cation radius. They generally occupy the Pb sites, with the excessive charge mainly balanced by lead vacancies. In some cases, however, an oxygen interstitial ion might also coexist. Binding energy calculations demonstrate a strong tendency toward cluster formation of the trivalent dopant ions and the lead vacancies. The relationship between the aliovalent doping and the improvement of PbWO sub 4 (PWO) scintillation properties are discussed. This work enables us to comprehend the doping mechanism of PWO and has predicative value.

  7. Size of oxide vacancies in fluorite and perovskite structured oxides

    DEFF Research Database (Denmark)

    Chatzichristodoulou, Christodoulos; Norby, Poul; Hendriksen, Peter Vang

    2015-01-01

    An analysis of the effective radii of vacancies and the stoichiometric expansion coefficient is performed on metal oxides with fluorite and perovskite structures. Using the hard sphere model with Shannon ion radii we find that the effective radius of the oxide vacancy in fluorites increases...... with increasing ion radius of the host cation and that it is significantly smaller than the radius of the oxide ion in all cases, from 37% smaller for HfO2 to 13 % smaller for ThO2. The perovskite structured LaGaO3 doped with Sr or Mg or both is analyzed in some detail. The results show that the effective radius...... of an oxide vacancy in doped LaGaO3 is only about 6 % smaller than the oxide ion. In spite of this the stoichiometric expansion coefficient (a kind of chemical expansion coefficient) of the similar perovskite, LaCrO3, is significantly smaller than the stoichiometric expansion coefficient of the fluorite...

  8. Defect ferromagnetism in ZnO and SnO2 induced by non-magnetic dopants

    NARCIS (Netherlands)

    Akbar, Sadaf

    2017-01-01

    In this thesis we determined that suitable defects (e.g. cationic vacancies) in ZnO and SnO2 systems can enable ferromagnetic behaviour even for small dopant concentrations. We elucidated that the structural, morphological, electronic, magnetic, optical and electrical properties are highly sensitive

  9. Defect characterization of low-energy recoil events in silicon using classical molecular dynamics simulation

    CERN Document Server

    Otto, G; Gaertner, K

    2003-01-01

    We classify the defects generated by silicon recoils as a function of energy up to 200 eV, using classical molecular dynamics simulations and analysis of the geometry of each isolated defect. The majority of defects in this energy range are vacancies and interstitials, the latter mostly in split- configuration and less frequently in tetrahedral interstitial positions. Besides Frenkel pairs, bond defects and di-interstitials are found with significantly lower probability. The fraction of defects belonging to none of these types is less than 5% for recoil events below 200 eV, but rises sharply at higher energies and remains almost constant at a value of 40% between 300 and 500 eV. Moreover, we determine the projected range and the pair distance distribution of the defects. Throughout the paper we compare results obtained with the Tersoff and the Stillinger-Weber interatomic potential.

  10. Effects of carbon defects on ZnO nanorods directly grown on graphene

    Science.gov (United States)

    Honda, Mitsuhiro; Tokuda, Fuyuki; Ichikawa, Yo

    2017-11-01

    The correlation between carbon defects and the density of ZnO nanorods directly grown on graphene was studied. Thermal annealing was performed to vary the defect density of graphene on which ZnO nanorods were directly grown via hydrothermal synthesis. We found that ZnO nanorods were densely distributed on a highly defective graphene. Furthermore, specific defect sites were observed to provide upright ZnO nanorods. Raman spectroscopy revealed that the thermally induced defect corresponds to a carbon vacancy, which is expected to provide a reactive graphene surface where precursors can be easily attached to trigger the nucleation and further growth of ZnO nanorods. The local measurement of defects is believed to elucidate the key parameters for the growth of highly oriented ZnO nanorods.

  11. Impurity effects on both the creation and the migration of Ga vacancies in GaAs

    Science.gov (United States)

    Lee, Jong-Lam; Wei, Long; Tanigawa, Shoichiro; Kawabe, Mitsuo

    1991-07-01

    The effects of impurities, such as Si and Be, on both the creation and the migration of Ga vacancies in annealing of GaAs were investigated by a slow positron beam technique. The results show that vacancies diffuse from the surface during the annealing and one of the dominant types is a monovacancy of Ga, VGa, in Be-doped GaAs and/or Si-doped GaAs, while the other is a divacancy of VGa-VAs in undoped GaAs. In annealing the bilayer structures composed of the Si-doped layer grown on the Be-doped layer, it was found that VGa is a major type of defect rather than VGa-VAs if the Si concentration is higher or lower than the Be one in GaAs, but VGa-VAs is dominant if the concentrations of the impurities are similar. This proposes that the interaction between Si and Be is stronger than that of VAs-BeGa and/or VGa-SiGa. The Ga interstitial IGa is created in the Be-doped layer where IGa interacts with VGa created from the surface and suppresses the migration of VGa. This supports the validity of the kick-out mechanism involving a column-III interstitial rather than the Longini mechanism for Be diffusion in GaAs. In Si-doped GaAs, VGa is created from the surface and the diffusion constant of VGa decreases with the increase of Si doping concentration. This implies that VGa forms a complex of SiGa-VGa and the interaction time of VGa at the Si donor by making a complex of SiGa-VGa is a rate-limiting step in the diffusion of VGa in GaAs. The present results propose the creation of IGa and VGa in the Be-diffused GaAs and in Si-diffused GaAs, respectively. This is consistent with the Fermi-level effect of the impurities on the creation of those defects.

  12. Influence of supersaturated carbon on the diffusion of Ni in ferrite determined by atom probe tomography

    KAUST Repository

    Kresse, T.

    2013-09-01

    In patented and cold-drawn pearlitic steel wires dissociation of cementite occurs during mechanical deformation. In this study the influence of the carbon decomposition on the diffusion of nickel in ferrite is investigated by means of atom probe tomography. In the temperature range 423-523 K we observed a much smaller activation energy of Ni diffusion than for self-diffusion in body-centered cubic iron, indicating an increased vacancy density owing to enhanced formation of vacancy-carbon complexes. © 2013 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

  13. Influence of Si wafer thinning processes on (sub)surface defects

    Energy Technology Data Exchange (ETDEWEB)

    Inoue, Fumihiro, E-mail: fumihiro.inoue@imec.be [Imec, Kapeldreef 75, 3001 Leuven (Belgium); Jourdain, Anne; Peng, Lan; Phommahaxay, Alain; De Vos, Joeri; Rebibis, Kenneth June; Miller, Andy; Sleeckx, Erik; Beyne, Eric [Imec, Kapeldreef 75, 3001 Leuven (Belgium); Uedono, Akira [Division of Applied Physics, Faculty of Pure and Applied Science, University of Tsukuba, Tsukuba, Ibaraki 305-8573 (Japan)

    2017-05-15

    Highlights: • Mono-vacancy free Si-thinning can be accomplished by combining several thinning techniques. • The grinding damage needs to be removed prior to dry etching, otherwise vacancies remain in the Si at a depth around 0.5 to 2 μm after Si wafer thickness below 5 μm. • The surface of grinding + CMP + dry etching is equivalent mono vacancy level as that of grinding + CMP. - Abstract: Wafer-to-wafer three-dimensional (3D) integration with minimal Si thickness can produce interacting multiple devices with significantly scaled vertical interconnections. Realizing such a thin 3D structure, however, depends critically on the surface and subsurface of the remaining backside Si after the thinning processes. The Si (sub)surface after mechanical grinding has already been characterized fruitfully for a range of few dozen of μm. Here, we expand the characterization of Si (sub)surface to 5 μm thickness after thinning process on dielectric bonded wafers. The subsurface defects and damage layer were investigated after grinding, chemical mechanical polishing (CMP), wet etching and plasma dry etching. The (sub)surface defects were characterized using transmission microscopy, atomic force microscopy, and positron annihilation spectroscopy. Although grinding provides the fastest removal rate of Si, the surface roughness was not compatible with subsequent processing. Furthermore, mechanical damage such as dislocations and amorphous Si cannot be reduced regardless of Si thickness and thin wafer handling systems. The CMP after grinding showed excellent performance to remove this grinding damage, even though the removal amount is 1 μm. For the case of Si thinning towards 5 μm using grinding and CMP, the (sub)surface is atomic scale of roughness without vacancy. For the case of grinding + dry etch, vacancy defects were detected in subsurface around 0.5–2 μm. The finished surface after wet etch remains in the nm scale in the strain region. By inserting a CMP step in

  14. Characterisation and modelling of vacancy dynamics in Ni–Mn–Ga ferromagnetic shape memory alloys

    Energy Technology Data Exchange (ETDEWEB)

    Merida, D., E-mail: david.merida@ehu.es [Fisika Aplikatua II Saila, Euskal Herriko Unibertsitatea UPV/EHU, p.k. 644, 48080 Bilbao (Spain); Elektrizitate eta Elektronika Saila, Euskal Herriko Unibertsitatea UPV/EHU, p.k. 644, 48080 Bilbao (Spain); García, J.A. [Fisika Aplikatua II Saila, Euskal Herriko Unibertsitatea UPV/EHU, p.k. 644, 48080 Bilbao (Spain); BC Materials (Basque Centre for Materials, Application and Nanostructures), 48040 Leioa (Spain); Sánchez-Alarcos, V. [Departamento de Física, Universidad Pública de Navarra, Campus de Arrosadia, 31006 Pamplona (Spain); Pérez-Landazábal, J.I.; Recarte, V. [Departamento de Física, Universidad Pública de Navarra, Campus de Arrosadia, 31006 Pamplona (Spain); Institute for Advanced Materials (INAMAT), Universidad Pública de Navarra, Campus de Arrosadía, 31006 Pamplona (Spain); Plazaola, F. [Elektrizitate eta Elektronika Saila, Euskal Herriko Unibertsitatea UPV/EHU, p.k. 644, 48080 Bilbao (Spain)

    2015-08-05

    Highlights: • We study the dynamics of vacancies for three different Ni–Mn–Ga alloy samples. • The formation and migration energies have been obtained experimentally. • The entropic factor and the distance a vacancy has to reach a sink are measured. • We present a theoretical model to explain the dynamics of vacancies. • Results are applicable for any thermal treatment and extensible to other alloys. - Abstract: The dynamics of vacancies in Ni–Mn–Ga shape memory alloys has been studied by positron annihilation lifetime spectroscopy. The temperature evolution of the vacancy concentration for three different Ni–Mn–Ga samples, two polycrystalline and one monocrystalline, have been determined. The formation and migration energies and the entropic factors are quite similar in all cases, but vary slightly according to composition. However, the number of jumps a vacancy has to overtake to reach a sink is five times higher in the single crystal. This is an expected result, due to the role that surfaces and grain boundaries should play in balancing the vacancy concentration. In all cases, the initial vacancy concentration for the samples quenched from 1173 K lies between 1000 ppm and 2000 ppm. A phenomenological model able to explain the dynamics of vacancies has been developed in terms of the previous parameters. The model can reproduce the vacancy dynamics for any different kind of thermal history and can be easily extended to other alloys.

  15. Diffusive, Structural, Optical, and Electrical Properties of Defects in Semiconductors

    CERN Multimedia

    Wagner, F E

    2002-01-01

    Electronic properties of semiconductors are extremely sensitive to defects and impurities that have localized electronic states with energy levels in the band gap of the semiconductor. Spectroscopic techniques like photoluminescence (PL), deep level transient spectroscopy (DLTS), or Hall effect, that are able to detect and characterize band gap states do not reveal direct information about their microscopic origin. To overcome this chemical "blindness", the present approach is to use radioactive isotopes as a tracer. Moreover, the recoil energies involved in $\\beta$ and $\\gamma$-decays can be used to create intrinsic isolated point defects (interstitials, vacancies) in a controlled way. A microscopic insight into the structure and the thermodynamic properties of complexes formed by interacting defects can be gained by detecting the hyperfine interaction between the nuclear moments of radioactive dopants and the electromagnetic fields present at the site of the radioactive nucleus. The understanding and the co...

  16. Self-organized defect strings in two-dimensional crystals.

    Science.gov (United States)

    Lechner, Wolfgang; Polster, David; Maret, Georg; Keim, Peter; Dellago, Christoph

    2013-12-01

    Using experiments with single-particle resolution and computer simulations we study the collective behavior of multiple vacancies injected into two-dimensional crystals. We find that the defects assemble into linear strings, terminated by dislocations with antiparallel Burgers vectors. We show that these defect strings propagate through the crystal in a succession of rapid one-dimensional gliding and rare rotations. While the rotation rate decreases exponentially with the number of defects in the string, the diffusion constant is constant for large strings. By monitoring the separation of the dislocations at the end points, we measure their effective interactions with high precision beyond their spontaneous formation and annihilation, and we explain the double-well form of the dislocation interaction in terms of continuum elasticity theory.

  17. Defects spectroscopy by means of the simple trapping model of the Fe{sub 78}Si{sub 9}B{sub 13} alloy; Espectroscopia de defectos mediante el modelo de atrapamiento simple de la aleacion Fe{sub 78}Si{sub 9}B{sub 13}

    Energy Technology Data Exchange (ETDEWEB)

    Lopez M, A.; Cabral P, A.; Garcia S, S.F. [Laboratorio de Fisica Avanzada, Facultad de Ciencias, Universidad Autonoma del Estado de Mexico. El Cerillo Piedras Blancas, 50000 Toluca, Estado de Mexico (Mexico)

    2007-07-01

    In this work it is analyzed quantitatively the results of the positron annihilation in the Fe{sub 78}Si{sub 9}B{sub 13} alloy by means of the simple trapping model. From this analysis its are derived: a reason of positron trapping in the defects (K), the defects concentration (C{sub d}) and the electronic density associated to the defect (n{sub d}); both first parameters, (K, C{sub d}) its increase and n{sub d} diminishes when increasing the alloy temperature. From this analysis it is also inferred that the defect consists of a multi vacancy of between 15 and 20 mono vacancies. (Author)

  18. Influence of in-plane and bridging oxygen vacancies of SnO{sub 2} nanostructures on CH{sub 4} sensing at low operating temperatures

    Energy Technology Data Exchange (ETDEWEB)

    Bonu, Venkataramana, E-mail: ramana9hcu@gmail.com; Das, A., E-mail: dasa@igcar.gov.in; Prasad, Arun K.; Dhara, Sandip; Tyagi, A. K. [Surface and Nanoscience Division, Indira Gandhi Center for Atomic Research, Kalpakkam 603102 (India); Krishna, Nanda Gopala [Corrosion Science and Technology Group, Indira Gandhi Center for Atomic Research, Kalpakkam 603102 (India)

    2014-12-15

    Role of “O” defects in sensing pollutant with nanostructured SnO{sub 2} is not well understood, especially at low temperatures. SnO{sub 2} nanoparticles were grown by soft chemistry route followed by subsequent annealing treatment under specific conditions. Nanowires were grown by chemical vapor deposition technique. A systematic photoluminescence (PL) investigation of “O” defects in SnO{sub 2} nanostructures revealed a strong correlation between shallow donors created by the in-plane and the bridging “O” vacancies and gas sensing at low temperatures. These SnO{sub 2} nanostructures detected methane (CH{sub 4}), a reducing and green house gas at a low temperature of 50 °C. Response of CH{sub 4} was found to be strongly dependent on surface defect in comparison to surface to volume ratio. Control over “O” vacancies during the synthesis of SnO{sub 2} nanomaterials, as supported by X-ray photoelectron spectroscopy and subsequent elucidation for low temperature sensing are demonstrated.

  19. Congenital Heart Defects

    Science.gov (United States)

    ... of the heart. It is present at birth. Congenital heart defects are the most common type of birth defect. The defects can involve the ... and heart transplants. The treatment depends on the type of the defect, how ... and general health. NIH: National Heart, Lung, and Blood Institute

  20. Quasi-noble-metal graphene quantum dots deposited stannic oxide with oxygen vacancies: Synthesis and enhanced photocatalytic properties.

    Science.gov (United States)

    Quan, Bin; Liu, Wei; Liu, Yousong; Zheng, Ying; Yang, Guangcheng; Ji, Guangbin

    2016-11-01

    Quasi-noble-metal graphene quantum dots (GQDs) deposited stannic oxide (SnO2) with oxygen vacancies (VOs) were prepared by simply sintering SnO2 and citric acid (CA) together. The redox process between SnO2 and GQDs shows the formation of oxygen vacancy states below the conduction band of stannic oxide. The produced VOs obviously extend the optical absorption region of SnO2 to the visible-light region. Meanwhile, GQDs can effectively improve the charge-separation efficiency via a quasi function like noble metal and promote the visible-light response to some degree. In addition, the samples calcinated at 450°C reveals the best performance because of its relatively high concentrations of VOs. What is more, the possible degradation mechanism has been inferred as extended visible-light response as well as raised charge-separation efficiency has also been put forward. Our work may offer a simple strategy to combine the defect modulation and noble metal deposition simultaneously for efficient photocatalysis. Copyright © 2016 Elsevier Inc. All rights reserved.

  1. Defect engineering of two-dimensional WO{sub 3} nanosheets for enhanced electrochromism and photoeletrochemical performance

    Energy Technology Data Exchange (ETDEWEB)

    Zhou, Xiaofang; Zheng, Xiaoli; Yan, Bo; Xu, Tao; Xu, Qun, E-mail: qunxu@zzu.edu.cn

    2017-04-01

    Highlights: • We establish a facile strategy by solvothermal reaction and hydrogenation to synthesize 2D WO{sub 3} ultrathin nanosheets with abundant oxygen vacancies. • We find that the hydrogenated WO{sub 3} ultrathin nanosheets exhibit outstanding electrochromism properties. • Moreover, the hydrogenated WO{sub 3} nanosheets also exhibit remarkable photocatalytic performance. • The outstanding electrochromism and photoelectrochemical performances are mainly due to increased oxygen vacancies and narrowed band gap. - Abstract: The capability of introduction of oxygen vacancies in a controlled way has emerged as the heart of modern transition metal oxide semiconductor chemistry. As chemical defects, the oxygen vacancies have been proposed as electron donors, which are prone to increase carrier density and promote charge carrier separation. Herein, we have successfully prepared 2D WO{sub 3} ultrathin nanosheets with abundant surface oxygen vacancies by a combination of facile solvothermal reaction and hydrogenation method. The resultant hydrogenated WO{sub 3} ultrathin nanosheets exhibit remarkable electrochromism and photocatalytic performances compared with the non-hydrogenated samples, mainly due to their increased oxygen vacancies, narrowed band gap coupled with fast charge transfer and enhanced adsorption of visible light.

  2. Concentration of constitutional and thermal defects in UAl{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Gargano, P.H.; Kniznik, L.; Alonso, P.R.; Forti, M.D. [Gerencia Materiales, Comisión Nacional de Energía Atómica, Av. Gral. Paz 1499, 1650, San Martín, Buenos Aires (Argentina); Instituto de Tecnología J. Sabato, CNEA - UNSAM, Av. Gral. Paz 1499, 1650, San Martín, Buenos Aires (Argentina); Rubiolo, G.H., E-mail: rubiolo@cnea.gov.ar [Gerencia Materiales, Comisión Nacional de Energía Atómica, Av. Gral. Paz 1499, 1650, San Martín, Buenos Aires (Argentina); Instituto de Tecnología J. Sabato, CNEA - UNSAM, Av. Gral. Paz 1499, 1650, San Martín, Buenos Aires (Argentina); CONICET, Av. Rivadavia 1917, 1033, CABA (Argentina)

    2016-09-15

    The point defect structure of intermetallic compound oI20 UAl{sub 4} is investigated using a combination of the statistical mechanical Wagner–Schottky model and first-principles calculations within a projector augmented wave pseudopotential method in conjunction with the generalized gradient approximation. The formation energies of eight point defects were calculated taking into account the four sublattices. The point defect concentrations are calculated as function of temperature and deviation from stoichiometry. Our results show that the aluminum antisite is the constitutional point defect on the Al-rich side. At this off-stoichiometric side the dominant thermal defect is an interbranch defect where four constitutional antisite aluminum atoms are replaced by five uranium vacancies. The point defect effective formation energies are obtained and these results allow us to identify the antistructure bridge mechanism as the most probable for the diffusion for Al atoms in the Al-rich UAl{sub 4} intermetallic compound. - Highlights: • Formation energies of eight point defects in the four sublattices were calculated. • Point defect concentrations were calculated as function of temperature and stoichiometry. • The aluminum antisite is the constitutional point defect on the Al-rich side. • On the Al-rich side, the dominant thermal defect is an interbranch defect. • On the Al-rich side, Al atoms probably diffuse by the antisite bridge mechanism.

  3. Lifetime of Ionic Vacancy Created in Redox Electrode Reaction Measured by Cyclotron MHD Electrode.

    Science.gov (United States)

    Sugiyama, Atsushi; Morimoto, Ryoichi; Osaka, Tetsuya; Mogi, Iwao; Asanuma, Miki; Miura, Makoto; Oshikiri, Yoshinobu; Yamauchi, Yusuke; Aogaki, Ryoichi

    2016-01-21

    The lifetimes of ionic vacancies created in ferricyanide-ferrocyanide redox reaction have been first measured by means of cyclotron magnetohydrodynamic electrode, which is composed of coaxial cylinders partly exposed as electrodes and placed vertically in an electrolytic solution under a vertical magnetic field, so that induced Lorentz force makes ionic vacancies circulate together with the solution along the circumferences. At low magnetic fields, due to low velocities, ionic vacancies once created become extinct on the way of returning, whereas at high magnetic fields, in enhanced velocities, they can come back to their initial birthplaces. Detecting the difference between these two states, we can measure the lifetime of ionic vacancy. As a result, the lifetimes of ionic vacancies created in the oxidation and reduction are the same, and the intrinsic lifetime is 1.25 s, and the formation time of nanobubble from the collision of ionic vacancies is 6.5 ms.

  4. Vacancy dynamic in Ni-Mn-Ga ferromagnetic shape memory alloys

    Energy Technology Data Exchange (ETDEWEB)

    Merida, D., E-mail: david.merida@ehu.es [Fisika Aplikatua II Saila, Euskal Herriko Unibertsitatea UPV/EHU, p.k. 644, 48080 Bilbao (Spain); Elektrizitate eta Elektronika Saila, Euskal Herriko Unibertsitatea UPV/EHU, p.k. 644, 48080 Bilbao (Spain); García, J. A. [Fisika Aplikatua II Saila, Euskal Herriko Unibertsitatea UPV/EHU, p.k. 644, 48080 Bilbao (Spain); BC Materials (Basque Centre for Materials, Application and Nanostructures), 48040 Leioa (Spain); Sánchez-Alarcos, V.; Pérez-Landazábal, J. I.; Recarte, V. [Departamento de Física, Universidad Pública de Navarra, Campus de Arrosadia, 31006 Pamplona (Spain); Plazaola, F. [Elektrizitate eta Elektronika Saila, Euskal Herriko Unibertsitatea UPV/EHU, p.k. 644, 48080 Bilbao (Spain)

    2014-06-09

    Vacancies control any atomic ordering process and consequently most of the order-dependent properties of the martensitic transformation in ferromagnetic shape memory alloys. Positron annihilation spectroscopy demonstrates to be a powerful technique to study vacancies in NiMnGa alloys quenched from different temperatures and subjected to post-quench isothermal annealing treatments. Considering an effective vacancy type the temperature dependence of the vacancy concentration has been evaluated. Samples quenched from 1173 K show a vacancy concentration of 1100 ± 200 ppm. The vacancy migration and formation energies have been estimated to be 0.55 ± 0.05 eV and 0.90 ± 0.07 eV, respectively.

  5. One-dimensional surface damage at grazing projectile incidence: linear vacancy chains on channeled planes

    Science.gov (United States)

    Mazilova, Tatjana I.; Sadanov, Evgenij V.; Ksenofontov, Vjacheslav A.; Mikhailovskij, Igor M.

    2013-11-01

    The onset of erosion pattern formation through exposure of the pristine {211} and {321} tungsten surface with 5 keV He atoms at grazing incidence has been investigated at 21 K by field ion microscopy. We demonstrate that the linear chains of surface vacancies related to irradiation are created in addition to expected individual vacancies and two-dimensional vacancy clusters. The vacancy chains were ideally straight and did not displayed atomic-scale kinks. The asymmetry of the radiation adatom production on the two lateral sides of the vacancy chains was revealed on the W {321} plane. Possible origins for the asymmetry of damage production with respect to the vacancy chains were analyzed in terms of the details of the energy landscape of interatomic interactions on this surface.

  6. Vacancies in functional materials for clean energy storage and harvesting: the perfect imperfection.

    Science.gov (United States)

    Li, Guowei; Blake, Graeme R; Palstra, Thomas T M

    2017-03-21

    Vacancies exist throughout nature and determine the physical properties of materials. By manipulating the density and distribution of vacancies, it is possible to influence their physical properties such as band-gap, conductivity, magnetism, etc. This can generate exciting applications in the fields of water treatment, energy storage, and physical devices such as resistance-change memories. In this review, we focus on recent progress in vacancy engineering for the design of materials for energy harvesting applications. A brief discription of the concept of vacancies, the way to create and control them, as well as their fundamental properties, is first provided. Then, emphasis is placed on the strategies used to tailor vacancies for metal-insulator transitions, electronic structures, and introducing magnetism in non-magnetic materials. Finally, we present representative applications of different structures with vacancies as active electrode materials of lithium or sodium ion batteries, catalysts for water splitting, and hydrogen evolution.

  7. Influence of Si wafer thinning processes on (sub)surface defects

    Science.gov (United States)

    Inoue, Fumihiro; Jourdain, Anne; Peng, Lan; Phommahaxay, Alain; De Vos, Joeri; Rebibis, Kenneth June; Miller, Andy; Sleeckx, Erik; Beyne, Eric; Uedono, Akira

    2017-05-01

    Wafer-to-wafer three-dimensional (3D) integration with minimal Si thickness can produce interacting multiple devices with significantly scaled vertical interconnections. Realizing such a thin 3D structure, however, depends critically on the surface and subsurface of the remaining backside Si after the thinning processes. The Si (sub)surface after mechanical grinding has already been characterized fruitfully for a range of few dozen of μm. Here, we expand the characterization of Si (sub)surface to 5 μm thickness after thinning process on dielectric bonded wafers. The subsurface defects and damage layer were investigated after grinding, chemical mechanical polishing (CMP), wet etching and plasma dry etching. The (sub)surface defects were characterized using transmission microscopy, atomic force microscopy, and positron annihilation spectroscopy. Although grinding provides the fastest removal rate of Si, the surface roughness was not compatible with subsequent processing. Furthermore, mechanical damage such as dislocations and amorphous Si cannot be reduced regardless of Si thickness and thin wafer handling systems. The CMP after grinding showed excellent performance to remove this grinding damage, even though the removal amount is 1 μm. For the case of Si thinning towards 5 μm using grinding and CMP, the (sub)surface is atomic scale of roughness without vacancy. For the case of grinding + dry etch, vacancy defects were detected in subsurface around 0.5-2 μm. The finished surface after wet etch remains in the nm scale in the strain region. By inserting a CMP step in between grinding and dry etch it is possible to significantly reduce not only the roughness, but also the remaining vacancies at the subsurface. The surface of grinding + CMP + dry etching gives an equivalent mono vacancy result as to that of grinding + CMP. This combination of thinning processes allows development of extremely thin 3D integration devices with minimal roughness and vacancy surface.

  8. Dissociative diffusion mechanism in vacancy-rich materials according to mass action kinetics

    Directory of Open Access Journals (Sweden)

    N. J. Biderman

    2016-05-01

    Full Text Available Two sets of diffusion-reaction numerical simulations using a finite difference method (FDM were conducted to investigate fast impurity diffusion via interstitial sites in vacancy-rich materials such as Cu(In,GaSe2 (CIGS and Cu2ZnSn(S, Se4 (CZTSSe or CZTS via the dissociative diffusion mechanism where the interstitial diffuser ultimately reacts with a vacancy to produce a substitutional. The first set of simulations extends the standard interstitial-limited dissociative diffusion theory to vacancy-rich material conditions where vacancies are annihilated in large amounts, introducing non-equilibrium vacancy concentration profiles. The second simulation set explores the vacancy-limited dissociative diffusion where impurity incorporation increases the equilibrium vacancy concentration. In addition to diffusion profiles of varying concentrations and shapes that were obtained in all simulations, some of the profiles can be fitted with the constant- and limited-source solutions of Fick’s second law despite the non-equilibrium condition induced by the interstitial-vacancy reaction. The first set of simulations reveals that the dissociative diffusion coefficient in vacancy-rich materials is inversely proportional to the initial vacancy concentration. In the second set of numerical simulations, impurity-induced changes in the vacancy concentration lead to distinctive diffusion profile shapes. The simulation results are also compared with published data of impurity diffusion in CIGS. According to the characteristic properties of diffusion profiles from the two set of simulations, experimental detection of the dissociative diffusion mechanism in vacancy-rich materials may be possible.

  9. Defects and gettering of impurities in silicon

    Science.gov (United States)

    Plekhanov, Pavel Sergeyevich

    2000-10-01

    Processes of formation of extended defects in silicon and the role of impurities in them, as well as the gettering of impurities from precipitated state, the electrical activity of impurity precipitates and their impact on performance of solar cells are considered in the thesis. The nucleation and growth of voids and vacancy-type dislocation loops during Si crystal growth under Si vacancy supersaturation conditions have been numerically modeled. The two processes are treated in conjunction with each other. Based on the competition between them, the Si vacancy formation enthalpy range and the void nucleation temperature are determined. The role of oxygen in the formation of voids in Si has been considered, and the mathematical description of the process has been formulated. It is shown that experimentally observed composite void-oxide defects are likely to nucleate first as simple oxide precipitates and later to develop into voids with their surfaces covered by the oxide layer. Physical and numerical modeling of impurity gettering from multicrystalline Si for solar cell fabrication has been carried out using Fe as a model impurity. A variable temperature gettering process is modeled and predicted to provide high gettering efficiency and short gettering times. A quantitative model of the electrical activity of metallic precipitates in Si has been developed. An emphasis is made on the properties of the Schottky junction at the precipitate-Si interface as well as the carrier diffusion and drift in the Si space charge region. Carrier recombination rate is found to be primarily determined by the thermionic emission charge transport process across the Schottky junction rather than the surface recombination process. It is shown that the precipitates can have a very large minority carrier capture cross-section. The above-mentioned model of the process of impurity gettering from Si by an Al layer has been combined with a solar cell device model. This provides a way of

  10. Analysis of oxygen vacancy in Co-doped ZnO using the electron density distribution obtained using MEM

    Science.gov (United States)

    Park, Ji Hun; Lee, Yeong Ju; Bae, Jong-Seong; Kim, Bum-Su; Cho, Yong Chan; Moriyoshi, Chikako; Kuroiwa, Yoshihiro; Lee, Seunghun; Jeong, Se-Young

    2015-04-01

    Oxygen vacancy (VO) strongly affects the properties of oxides. In this study, we used X-ray diffraction (XRD) to study changes in the VO concentration as a function of the Co-doping level of ZnO. Rietveld refinement yielded a different result from that determined via X-ray photoelectron spectroscopy (XPS), but additional maximum entropy method (MEM) analysis led it to compensate for the difference. VO tended to gradually decrease with increased Co doping, and ferromagnetic behavior was not observed regardless of the Co-doping concentration. MEM analysis demonstrated that reliable information related to the defects in the ZnO-based system can be obtained using X-ray diffraction alone.

  11. Characterization of defects in deuterium-implanted beryllium

    Energy Technology Data Exchange (ETDEWEB)

    Anderl, R.A.; Denison, A.B. [EG and G Idaho, Inc., Idaho Falls, ID (United States); Szpala, S.; Asoka-Kumar, P.; Lynn, K.G.; Nielsen, B. [Brookhaven National Lab., Upton, NY (United States)

    1994-12-31

    This work investigated surface material modifications in high-purity beryllium foils resulting from 1-keV deuterium ion implantation into specimens for which the anneal temperatures and implantation temperatures were varied. Defects in unimplanted and in deuterium-implanted beryllium were characterized principally by positron-beam depth-profile analyses. Depth-profiles of the defect distributions in the specimens were made by stepping the energy of the positron beam from 0.055 keV to 40 keV, accompanied by measurements of the Doppler-broadened annihilation radiation line shape at each positron energy. These analyses identified a varying defect structure in beryllium, dependent on the previous anneal history of the material and on the temperature of the material during implantation with energetic deuterium ions. For specimens implanted at room temperature with 1-keV/D ions, the beam-induced defect structure had a profile that was peaked near the mean. range of the implanting deuterium and that extended beyond the implantation zone. Isochronal step-thermal anneal experiments revealed that deuterium was released from these defects at a temperature of about 400K, indicative of shallow traps, and that the defect structure annealed at temperatures above 623K. The beam-induced vacancy-defect complexes were estimated to be 1-nm voids for 1-keV/D implantation into Be at room temperature. For beryllium implanted at temperatures of 723K with 1-keV/D ions, these measurements revealed that the beam-induced defect structure was much broader and extended far beyond the implantation zone. Isochronal stepthermal anneal experiments for these specimens revealed a more stable defect structure, with the onset of defect annealing at 775K. There was no evidence of deuterium release at lower temperatures, indicating that for beryllium implanted at elevated temperatures, deuterium is retained in deep traps.

  12. First-principles calculations of the vacancy formation energy in transition and noble metals

    DEFF Research Database (Denmark)

    Korzhavyi, P.A.; Abrikosov, Igor A.; Johansson, Börje

    1999-01-01

    Abstract: The vacancy formation energy and the vacancy formation volume of the 3d, 4d, and 5d transition and noble metals have been calculated within the local-density approximation. The calculations employ the order-N locally self-consistent Green's-function method in conjunction with a supercell...... approach and include electrostatic multipole corrections to the atomic sphere approximation. The results are in excellent agreement with available full-potential calculations and with the vacancy formation energies obtained in positron annihilation measurements. The variation of the vacancy formation...

  13. The interaction between light impurities and vacancies in titanium and aluminum metals: A DFT study

    OpenAIRE

    Kartamyshev, Andrey I.; Vo, Dat Duy; Alexey G. Lipnitskii

    2016-01-01

    In this paper, we present binding energies between hydrogen (H), carbon (C), nitrogen (N) and oxygen (O) atoms and a vacancy in the hexagonal closed-packed (HCP) lattice of titanium (Ti) and the face centered cubic (FCC) lattice of aluminum (Al), calculated using the density functional theory (DFT). We have also investigated the trapping of up to five hydrogen atoms by a vacancy and the reduction of the vacancy formation energy, due to the formation of a hydrogen–vacancy complex. We used the ...

  14. Electronic structure and oxygen vacancies in PdO and ZnO: validation of DFT models.

    Science.gov (United States)

    Bruska, Marta Kinga; Czekaj, Izabela; Delley, Bernard; Mantzaras, John; Wokaun, Alexander

    2011-09-21

    PdO is one of the most important catalytic materials currently used in the industry. In redox catalytic reactions involving PdO, the bulk phase is an additional source of oxygen. This leads to strong transformations not only at the surface of PdO but also in the near sub-surface and bulk regions. The redox process is, therefore, governed not only by the extent of PdO d-band filling, but also depends on the material properties of the PdO crystal--the ease with which its structure can be deformed. Methane oxidation is of key industrial interest, and therein the rate of CH(4) conversion depends strongly on the reversible oxygen defects formation on the surface and in the bulk of the catalyst. The present study gives a first insight into these complex phenomena at the atomistic level. Comparison of different density functional theory (DFT) approaches and their capacity to reproduce experimental values of the heat of formation as well as the band gap of the PdO are discussed in detail. Results from DFT calculations for an oxygen vacancy creation in the bulk and on the surface of PdO are presented and compared at the level of accuracy of the implemented approaches with defect calculations for ZnO. Many different modeling approaches based on functionals and pseudopotentials (non-modified PP and empirically tuned) have been evaluated in their aptness to capture key PdO properties. It was shown that simulations with the PP-115 pseudopotential gave the closest possible agreement to the relevant PdO thermodynamic data and energy of oxygen vacancy formation.

  15. Optically trapped nanodiamonds with nitrogen-vacancy center spins for scanning magnetometry and thermometry

    Science.gov (United States)

    Aleman, Benjamin J.; Horowitz, Viva R.; Andrich, Paolo; Christle, David J.; Toyli, David M.; Cleland, Andrew N.; Awschalom, David D.

    2013-03-01

    Nanodiamonds with nitrogen-vacancy (NV) centers are a versatile sensing platform that combines the optically addressable atom-like properties of embedded NV centers, which are sensitive to electromagnetic fields and temperature, with the physical size and mobility necessary for nanometer-scale spatial resolution. We constructed an optical tweezers apparatus that accomplishes position control of nanodiamonds in solution within a microfluidic circuit and enables simultaneous optical measurement and microwave manipulation of the NV centers' ground-state spins. We observe nanodiamond fluorescence and trapping stability over many hours, and infer high d.c. magnetic field and temperature sensitivities from measured spin resonance spectra. Scanning the position of the trapped nanodiamonds enables us to map the magnetic field of current-carrying wires and magnetic nanostructures, and perform thermometry in liquid. This work provides an approach to three-dimensional spin-based scanning probe magnetometry and thermometry in fluids for applications in the biological and physical sciences. This work was supported by AFOSR and DARPA.

  16. Nanoscale NMR and NQR with Nitrogen Vacancy Centers

    Science.gov (United States)

    Urbach, Elana; Lovchinsky, Igor; Sanchez-Yamagishi, Javier; Choi, Soonwon; Bylinskii, Alexei; Dwyer, Bo; Andersen, Trond; Sushkov, Alex; Park, Hongkun; Lukin, Mikhail

    2016-05-01

    Nuclear quadrupole resonance (NQR) is a powerful tool which is used to detect quadrupolar interaction in nuclear spins with I > 1/2. Conventional NQR and NMR technology, however, rely on measuring magnetic fields from a macroscopic number of spins. Extending NMR and NQR techniques to the nanoscale could allow us to learn structural information about interesting materials and biomolecules. We present recent progress on using Nitrogen-Vacancy (NV) centers in diamond to perform room temperature nanoscale NMR and NQR spectroscopy on small numbers of nuclear spins in hexagonal boron nitride.

  17. Method for providing oxygen ion vacancies in lanthanide oxides

    Science.gov (United States)

    Kay, D. Alan R.; Wilson, William G.

    1989-12-05

    A method for desulfurization of fuel gases resulting from the incomplete combustion of sulfur containing hydrocarbons whereby the gases are treated with lanthanide oxides containing large numbers of oxygen-ion vacancies providing ionic porosity which enhances the ability of the lanthanide oxides to react more rapidly and completely with the sulfur in the fuel gases whereby the sulfur in such gases is reduced to low levels suitable for fuels for firing into boilers of power plants generating electricity with steam turbine driven generators, gas turbines, fuel cells and precursors for liquid fuels such as methanol and the like.

  18. Effects of vacancies on overshooting in nonequilibrium ordering processes

    DEFF Research Database (Denmark)

    Gilhøj, Henriette; Jeppesen, Claus; Mouritsen, Ole G.

    1996-01-01

    The effects of annealed site dilution on the nonequilibrium ordering process in the two-dimensional Ising model with a nonconserved order parameter have been studied using Monte Carlo simulation. It is found that the transient development of a local order that is larger than the equilibrium order...... (overshooting), as recently reported in the pure Ising model [H. Gilhoj, C. Jeppesen, and O. G; Mouritsen, Phys. Rev. Lett. 75, 3305 (1995)], persists in the dilute model and is accompanied by a depletion of the vacancies within the ordered domains....

  19. Metal (Ni, Au)-vacancy complexes in GaN

    Science.gov (United States)

    von Pezold, J.; Bristowe, P. D.

    2006-06-01

    The stability and electronic properties of metal (Ni, Au)-vacancy complexes in GaN were studied using density functional calculations. Two complexes (NiGa-VN and VGa-Aui-VN) were found to exhibit relatively low formation energies in their neutral charge state under p-type conditions and are predicted to act as deep acceptors in GaN. As such they are unlikely to contribute to the hole carrier concentration in p-GaN and are probably not responsible for the low electrical resistance of Au/Ni contacts. They may, however, act as compensation centres in n-GaN.

  20. Striped lanthanum cobaltite films: how strain orders oxygen defects

    Science.gov (United States)

    Birenbaum, Axiel Yael; Biegalski, Michael D.; Qiao, Liang; Cooper, Valentino R.; Borisevich, Albina

    Oxygen-deficient metal cobalt oxides have been widely studied for solid oxide fuel cell cathode applications. In order to predict atomic-scale transport pathways, a thorough understanding of its defect properties is crucial. Previous studies, including Scanning Transmission Electron Microscopy (STEM), demonstrate lanthanum cobaltite, grown as thin films on [100]pc oriented perovskites, spontaneously order its oxygen vacancies. In this work, we investigate the behavior of LaCoO3 - δ thin films grown on SrTiO3 [111] surface to determine if orientation can be used to shape the anisotropy of oxygen transport. For these films, STEM studies reveal ordered vacancy arrangements. We do so by establishing the structural and electronic properties of LaCoO3 - δ on SrTiO3, using ab initio electronic structure calculations. We then treat how epitaxial strain leads to oxygen vacancies forming these distinctive stripe patterns. The impact of different substrates is addressed. In addition, this leads to an opportunity to discuss the effect of reduced symmetry in oxygen deficient compounds on cobalt oxide behavior compared to the ideal perovskite environment. Research was sponsored by the US DoE, Office of Science, BES, MSED, and used resources at NERSC and OLCF.

  1. Effects of stoichiometry on the defect clustering in uranium dioxide

    Science.gov (United States)

    Ngayam-Happy, Raoul; Krack, Matthias; Pautz, Andreas

    2015-11-01

    This study addresses the on-going topic of point defects and point defect clusters in uranium dioxide. Molecular statics simulation using an extended pair potential model that accounts for disproportionation equilibrium as charge compensation has been applied to assess the effect of disproportionation on structural properties and clustering in non-stoichiometric uranium dioxide. The defective structures are scanned in minute detail using a powerful and versatile analysing tool, called ASTRAM, developed in-house for the purpose. Unlike pair potential models ignoring disproportionation effects, our model reproduces volume changes observed experimentally in non-stoichiometric ~\\text{U}{{\\text{O}}\\text{2-\\text{x}}} and ~\\text{U}{{\\text{O}}\\text{2+x}} . The oxygen defect energetics computed is in good agreement with data in the literature. The model is used to assess the clustering that occurs in bulk samples of non-stoichiometric uranium dioxide. This study confirms the generation of split-interstitial clusters as the dominant defect type in non-stoichiometric uranium dioxide. A new key mechanism for defect clustering in hyper-stoichiometric uranium dioxide is proposed that is based on the progressive aggregation of primitive blocks identified as 1-vacancy split-interstitial clusters.

  2. Crystal defect studies using x-ray diffuse scattering

    Energy Technology Data Exchange (ETDEWEB)

    Larson, B.C.

    1980-01-01

    Microscopic lattice defects such as point (single atom) defects, dislocation loops, and solute precipitates are characterized by local electronic density changes at the defect sites and by distortions of the lattice structure surrounding the defects. The effect of these interruptions of the crystal lattice on the scattering of x-rays is considered in this paper, and examples are presented of the use of the diffuse scattering to study the defects. X-ray studies of self-interstitials in electron irradiated aluminum and copper are discussed in terms of the identification of the interstitial configuration. Methods for detecting the onset of point defect aggregation into dislocation loops are considered and new techniques for the determination of separate size distributions for vacancy loops and interstitial loops are presented. Direct comparisons of dislocation loop measurements by x-rays with existing electron microscopy studies of dislocation loops indicate agreement for larger size loops, but x-ray measurements report higher concentrations in the smaller loop range. Methods for distinguishing between loops and three-dimensional precipitates are discussed and possibilities for detailed studies considered. A comparison of dislocation loop size distributions obtained from integral diffuse scattering measurements with those from TEM show a discrepancy in the smaller sizes similar to that described above.

  3. Water adsorption and O-defect formation on Fe2O3(0001) surfaces.

    Science.gov (United States)

    Ovcharenko, Roman; Voloshina, Elena; Sauer, Joachim

    2016-09-14

    The stability and reactivity of the hematite, Fe2O3(0001) surface are studied by density functional theory including an on-site Coulomb term (DFT+U). Even under oxygen rich conditions, the metal-terminated surface is shown to be stable. On this surface termination, the isolated water molecule forms a heterolytically dissociated structure with the OH(-) group attached to a surface Fe(3+) ion and the proton to a surface O(2-) ion. Dissociative adsorption is strongly enhanced at oxygen vacancy sites. Here, the OH(-) group fills the oxygen vacancy site. Dehydrogenation accompanied by defect healing is favoured compared to water desorption (178 kJ mol(-1) compared to 236 kJ mol(-1)). The water adsorption energies (at 0 K) for the clean and defective surfaces are 100 kJ mol(-1) and 288 kJ mol(-1), respectively.

  4. Study of magnetic defects in Nb{sub 2}VSbO{sub 10}

    Energy Technology Data Exchange (ETDEWEB)

    Typek, J., E-mail: typjan@zut.edu.pl [Institute of Physics, West Pomeranian University of Technology, Szczecin, Al. Piastow 48, 70-311 Szczecin (Poland); Cyran, A.; Zolnierkiewicz, G.; Bobrowska, M. [Institute of Physics, West Pomeranian University of Technology, Szczecin, Al. Piastow 48, 70-311 Szczecin (Poland); Filipek, E.; Piz, M. [Department of Inorganic and Analytical Chemistry, West Pomeranian University of Technology, Szczecin, Al. Piastow 42, 71-065 Szczecin (Poland)

    2017-02-15

    Magnetic properties of Nb{sub 2}VSbO{sub 10}, the compound formed in V–Sb–Nb oxide system, were investigated by dc magnetisation measurements using an MPMS-7 SQUID magnetometer and EPR conventional X–band Bruker E 500 spectrometer. Although the nominal valences of the constituting metal ions indicated a diamagnetic material, Nb{sub 2}VSbO{sub 10} displayed rich and interesting magnetic behaviour due to the existence of numerous defects related to oxygen vacancies. Isothermal magnetisation has revealed the presence of three spin subsystems – two different paramagnetic systems and antiferromagnetic spin clusters. EPR spectra showed the presence of three components, involving isolated and interacting V{sup 4+} ions as well as antiferromagnetic spin clusters. All these magnetic defects are the result of valence changes of metal ions due to charge compensation in the neighborhood of oxygen vacancies, most probably located on grains boundaries.

  5. Oxygen defects in amorphous Al{sub 2}O{sub 3}: A hybrid functional study

    Energy Technology Data Exchange (ETDEWEB)

    Guo, Zhendong, E-mail: zhendong.guo@epfl.ch; Ambrosio, Francesco; Pasquarello, Alfredo [Chaire de Simulation à l' Echelle Atomique (CSEA), Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne (Switzerland)

    2016-08-08

    The electronic properties of the oxygen vacancy and interstitial in amorphous Al{sub 2}O{sub 3} are studied via ab initio molecular dynamics simulations and hybrid functional calculations. Our results indicate that these defects do not occur in amorphous Al{sub 2}O{sub 3}, due to structural rearrangements which assimilate the defect structure and cause a delocalization of the associated defect levels. The imbalance of oxygen leads to a nonstoichiometric compound in which the oxygen occurs in the form of O{sup 2–} ions. Intrinsic oxygen defects are found to be unable to trap excess electrons. For low Fermi energies, the formation of peroxy linkages is found to be favored leading to the capture of holes. The relative +2/0 defect levels occur at 2.5 eV from the valence band.

  6. Properties of single-layer graphene with supercell doped by one defect only

    Science.gov (United States)

    Wang, Zongguo; Qin, Shaojing; Wang, Chuilin

    2017-10-01

    Graphene has vast promising applications in nanoelectronics and spintronics because of its unique magnetic and electronic properties. Making use of an ab initio spin-polarized density functional theory, implemented by the method of the Heyd-Scuseria-Ernzerhof 06 (HSE06) hybrid functional, the properties of various defect dopants in a supercell of a semi-metal monolayer graphene were investigated. We found from our calculation that introducing one defect dopant in a supercell would break the spin sublattice symmetry, and will induce a magnetic state at some appropriate doping concentrations. This paper systematically analyzes the magnetic effects of three types of defects on graphene, that is, vacancy, substitutional dopant and adatoms. Different types of defects will induce various new properties in graphene. The energies and electronic properties of these three types of defects were also calculated.

  7. α-emission channeling studies of the interaction of Li with defects in Si and diamond

    CERN Multimedia

    2002-01-01

    In most semiconductors Li is a fast diffusing impurity and acts as a shallow interstitial donor, i.e. Li atoms normally appear as positively charged ions located on non-substitutional lattice sites. However, due to the positive charge Li may interact with other, preferentially negatively charged, defects present in the material. The major three groups of defects where interaction with Li was observed are p-type dopants, vacancy defects and defects containing trace impurities like oxygen. Although the influence of Li on electrical or optical properties of Si was investigated extensively in the past, the microscopical structure of Li-defect complexes and the relation between structure and electronic properties is still unresolved in many cases. In diamond, Li is the only impurity to date which was found to be an interstitial donor after ion implantation. Up to now there are no systematic investigations of the behavior of Li in diamond.\\\\ ...

  8. Investigation of point and extended defects in electron irradiated silicon—Dependence on the particle energy

    Energy Technology Data Exchange (ETDEWEB)

    Radu, R.; Pintilie, I.; Nistor, L. C. [National Institute of Materials Physics, Atomistilor 105 bis, Magurele 077125 (Romania); Fretwurst, E.; Lindstroem, G. [Institute for Experimental Physics, University of Hamburg, D-22761 Hamburg (Germany); Makarenko, L. F. [Belarusian State University, Independence Ave. 4, 220030 Minsk (Belarus)

    2015-04-28

    This work is focusing on generation, time evolution, and impact on the electrical performance of silicon diodes impaired by radiation induced active defects. n-type silicon diodes had been irradiated with electrons ranging from 1.5 MeV to 27 MeV. It is shown that the formation of small clusters starts already after irradiation with high fluence of 1.5 MeV electrons. An increase of the introduction rates of both point defects and small clusters with increasing energy is seen, showing saturation for electron energies above ∼15 MeV. The changes in the leakage current at low irradiation fluence-values proved to be determined by the change in the configuration of the tri-vacancy (V{sub 3}). Similar to V{sub 3}, other cluster related defects are showing bistability indicating that they might be associated with larger vacancy clusters. The change of the space charge density with irradiation and with annealing time after irradiation is fully described by accounting for the radiation induced trapping centers. High resolution electron microscopy investigations correlated with the annealing experiments revealed changes in the spatial structure of the defects. Furthermore, it is shown that while the generation of point defects is well described by the classical Non Ionizing Energy Loss (NIEL), the formation of small defect clusters is better described by the “effective NIEL” using results from molecular dynamics simulations.

  9. Native defects in bulk and monolayer MoS2 from first principles

    Science.gov (United States)

    Komsa, Hannu-Pekka; Krasheninnikov, Arkady V.

    2015-03-01

    We present an extensive first-principles study of a large set of native defects in MoS2 in order to find out the types and concentrations of the most important defects in this system. The calculations are carried out for both bulk and monolayer forms of MoS2, which allows us to study how defect properties change between these two limiting cases. We consider single- and few-atom vacancies, antisites, adatoms on monolayer, and interstitials between layers in the bulk material. We calculate the formation energies of neutral and charged defects, determine the charge transition levels, and from these self-consistently assess the concentration of defects at thermal equilibrium as well as the resulting positions of the Fermi level. The chemical potential values corresponding to different growth conditions are carefully accounted for, and for all values of chemical potentials relevant to the growth of MoS2, the S vacancies are found to be the most abundant defects. However, they are acceptors and cannot be the cause of the often observed n -type doping. At the same time, Re impurities, which are often present in natural MoS2 samples, naturally provide good n -type doping behavior. We also calculate migration barriers for adatoms and interstitials and discuss how they can affect the growth process.

  10. A comparative study of density functional and density functional tight binding calculations of defects in graphene

    Energy Technology Data Exchange (ETDEWEB)

    Zobelli, Alberto [Laboratoire de Physique des Solides, Univ. Paris Sud, CNRS UMR, Orsay (France); Ivanovskaya, Viktoria; Wagner, Philipp; Yaya, Abu; Ewels, Chris P. [Institut des Materiaux Jean Rouxel (IMN), CNRS UMR, University of Nantes (France); Suarez-Martinez, Irene [Nanochemistry Research Institute, Curtin University of Technology, Perth, Western Australia (Australia)

    2012-02-15

    The density functional tight binding approach (DFTB) is well adapted for the study of point and line defects in graphene based systems. After briefly reviewing the use of DFTB in this area, we present a comparative study of defect structures, energies, and dynamics between DFTB results obtained using the dftb+ code, and density functional results using the localized Gaussian orbital code, AIMPRO. DFTB accurately reproduces structures and energies for a range of point defect structures such as vacancies and Stone-Wales defects in graphene, as well as various unfunctionalized and hydroxylated graphene sheet edges. Migration barriers for the vacancy and Stone-Wales defect formation barriers are accurately reproduced using a nudged elastic band approach. Finally we explore the potential for dynamic defect simulations using DFTB, taking as an example electron irradiation damage in graphene. DFTB-MD derived sputtering energy threshold map for a carbon atom in a graphene plane. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  11. Designing defect-based qubit candidates in wide-gap binary semiconductors for solid-state quantum technologies

    Science.gov (United States)

    Seo, Hosung; Ma, He; Govoni, Marco; Galli, Giulia

    2017-12-01

    The development of novel quantum bits is key to extending the scope of solid-state quantum-information science and technology. Using first-principles calculations, we propose that large metal ion-vacancy pairs are promising qubit candidates in two binary crystals: 4 H -SiC and w -AlN. In particular, we found that the formation of neutral Hf- and Zr-vacancy pairs is energetically favorable in both solids; these defects have spin-triplet ground states, with electronic structures similar to those of the diamond nitrogen-vacancy center and the SiC divacancy. Interestingly, they exhibit different spin-strain coupling characteristics, and the nature of heavy metal ions may allow for easy defect implantation in desired lattice locations and ensure stability against defect diffusion. To support future experimental identification of the proposed defects, we report predictions of their optical zero-phonon line, zero-field splitting, and hyperfine parameters. The defect design concept identified here may be generalized to other binary semiconductors to facilitate the exploration of new solid-state qubits.

  12. Skills and Vacancy Analysis with Data Mining Techniques

    Directory of Open Access Journals (Sweden)

    Izabela A. Wowczko

    2015-11-01

    Full Text Available Through recognizing the importance of a qualified workforce, skills research has become one of the focal points in economics, sociology, and education. Great effort is dedicated to analyzing labor demand and supply, and actions are taken at many levels to match one with the other. In this work we concentrate on skills needs, a dynamic variable dependent on many aspects such as geography, time, or the type of industry. Historically, skills in demand were easy to evaluate since transitions in that area were fairly slow, gradual, and easy to adjust to. In contrast, current changes are occurring rapidly and might take an unexpected turn. Therefore, we introduce a relatively simple yet effective method of monitoring skills needs straight from the source—as expressed by potential employers in their job advertisements. We employ open source tools such as RapidMiner and R as well as easily accessible online vacancy data. We demonstrate selected techniques, namely classification with k-NN and information extraction from a textual dataset, to determine effective ways of discovering knowledge from a given collection of vacancies.

  13. Inspecting Friction Stir Welding using Electromagnetic Probes

    Science.gov (United States)

    Kinchen, David G.

    2004-01-01

    A report describes the use of advanced electromagnetic probes to measure the dimensions, the spatial distribution of electrical conductivity, and related other properties of friction stir welds (FSWs) between parts made of the same or different aluminum alloy(s). The probes are of the type described in in another Tech Brief. To recapitulate: A probe of this type is essentially an eddy-current probe that includes a primary (driver) winding that meanders and multiple secondary (sensing) windings that meander along the primary winding. Electrical conductivity is commonly used as a measure of heat treatment and tempering of aluminum alloys, but prior to the development of these probes, the inadequate sensitivity and limited accuracy of electrical-conductivity probes precluded such use on FSWs between different aluminum alloys, and the resolution of those probes was inadequate for measurement of FSW dimensions with positions and metallurgical properties. In contrast, the present probes afford adequate accuracy and spatial resolution for the purposes of measuring the dimensions of FSW welds and correlating spatially varying electrical conductivities with metallurgical properties, including surface defects.

  14. Birth Defects (For Parents)

    Science.gov (United States)

    ... mother has certain infections (such as toxoplasmosis ) during pregnancy, her baby can have a birth defect. Other conditions that cause defects include rubella and chickenpox (varicella). Fortunately, many people get vaccinated ...

  15. Proximal Probes Facility

    Data.gov (United States)

    Federal Laboratory Consortium — The Proximal Probes Facility consists of laboratories for microscopy, spectroscopy, and probing of nanostructured materials and their functional properties. At the...

  16. Experimental and ab initio study of the hyperfine parameters of ZnFe {sub 2}O{sub 4} with defects

    Energy Technology Data Exchange (ETDEWEB)

    Quintero, J. Melo; Salcedo Rodríguez, K. L.; Pasquevich, G. A.; Zélis, P. Mendoza; Stewart, S. J., E-mail: stewart@fisica.unlp.edu.ar; Rodríguez Torres, C. E.; Errico, L. A. [Universidad Nacional de La Plata, IFLP-CCT- La Plata-CONICET and Departamento de Física, Facultad de Ciencias Exactas, C. C. 67 (Argentina)

    2016-12-15

    We present a combined Mössbauer and ab initio study on the influence of oxygen-vacancies on the hyperfine and magnetic properties of the ZnFe {sub 2}O{sub 4} spinel ferrite. Samples with different degree of oxygen-vacancies were obtained from zinc ferrite powder that was thermally treated at different temperatures up to 650 {sup ∘}C under vacuum.Theoretical calculations of the hyperfine parameters, magnetic moments and magnetic alignment have been carried out considering different defects such as oxygen vacancies and cation inversion. We show how theoretical and experimental approaches are complementary to characterize the local structure around Fe atoms and interpret the observed changes in the hyperfine parameters as the level of defects increases.

  17. Quantum paraelectricity probed by superconducting resonators

    Science.gov (United States)

    Davidovikj, D.; Manca, N.; van der Zant, H. S. J.; Caviglia, A. D.; Steele, G. A.

    2017-06-01

    Superconducting coplanar waveguide (CPW) resonators are powerful and versatile tools used in areas ranging from radiation detection to circuit quantum electrodynamics. Their potential for low intrinsic losses makes them attractive as sensitive probes of electronic properties of bulk materials and thin films. Here we use superconducting MoRe CPW resonators to investigate the high-frequency (up to 0.3 GHz) and low-temperature (down to 3.5 K) permittivity of SrTiO3 , a nonlinear dielectric on the verge of a ferroelectric transition (quantum paraelectricity). We perform a quantitative analysis of its dielectric properties as a function of external dc bias (up to ±15 V ), rf power, and mode number and discuss our results within the framework of the most recent theoretical models. We also discuss the origin of a fatigue effect that reduces the tunability of the dielectric constant of SrTiO3 , which we relate to the presence of oxygen vacancies.

  18. Internal positron source production with a cyclotron and vacancy study in silicon

    Energy Technology Data Exchange (ETDEWEB)

    Kawasuso, Atsuo; Masuno, Shin-ichi; Okada, Sohei [Japan Atomic Energy Research Inst., Takasaki, Gunma (Japan). Takasaki Radiation Chemistry Research Establishment; Hasegawa, Masayuki; Suezawa, Masashi

    1997-03-01

    In order to detect thermal vacancies in Si, in situ positron annihilation measurement has been performed using an internal source method. An increase (decrease) in S-parameter (W-parameter) was observed above 1200degC. It was explained in terms of the formation of thermal vacancies. (author)

  19. 24 CFR 891.650 - Conditions for receipt of vacancy payments for assisted units.

    Science.gov (United States)

    2010-04-01

    ... HOUSING FOR PERSONS WITH DISABILITIES PROGRAM) SUPPORTIVE HOUSING FOR THE ELDERLY AND PERSONS WITH DISABILITIES Loans for Housing for the Elderly and Persons with Disabilities Section 202 Projects for the... contract, or any applicable law; (2) Notified HUD of the vacancy or prospective vacancy and the reasons for...

  20. 24 CFR 891.445 - Conditions for receipt of vacancy payments for assisted units.

    Science.gov (United States)

    2010-04-01

    ... HOUSING FOR PERSONS WITH DISABILITIES PROGRAM) SUPPORTIVE HOUSING FOR THE ELDERLY AND PERSONS WITH DISABILITIES Project Management § 891.445 Conditions for receipt of vacancy payments for assisted units. (a... cause the vacancy by violating the lease, the PRAC, or any applicable law; (2) Notified HUD of the...

  1. 24 CFR 891.790 - Conditions for receipt of vacancy payments for assisted units.

    Science.gov (United States)

    2010-04-01

    ... HOUSING FOR PERSONS WITH DISABILITIES PROGRAM) SUPPORTIVE HOUSING FOR THE ELDERLY AND PERSONS WITH DISABILITIES Loans for Housing for the Elderly and Persons with Disabilities Section 202 Projects for the... violating the lease, the PAC, or any applicable law; (2) Notified HUD of the vacancy or prospective vacancy...

  2. Vacancies in functional materials for clean energy storage and harvesting : the perfect imperfection

    NARCIS (Netherlands)

    Li, Guowei; Blake, Graeme R; Palstra, Thomas T M

    2017-01-01

    Vacancies exist throughout nature and determine the physical properties of materials. By manipulating the density and distribution of vacancies, it is possible to influence their physical properties such as band-gap, conductivity, magnetism, etc. This can generate exciting applications in the fields

  3. Nanodiamonds carrying silicon-vacancy quantum emitters with almost lifetime-limited linewidths

    DEFF Research Database (Denmark)

    Jantzen, Uwe; Kurz, Andrea B.; Rudnicki, Daniel S.

    2016-01-01

    the negatively charged silicon vacancy centre, which has recently received considerable attention due to its superb optical properties in bulk diamond. We have measured an ensemble of silicon-vacancy centres across numerous nanodiamonds to have an inhomogeneous distribution of 1.05 nmat 5 K. Individual spectral...

  4. Disentangling the role of small polarons and oxygen vacancies in Ce O2

    Science.gov (United States)

    Sun, Lu; Huang, Xiaowei; Wang, Ligen; Janotti, Anderson

    2017-06-01

    The outstanding performance of cerium oxide (Ce O2) as ion conductor or catalyst strongly depends on the ease of C e4 +↔C e3 + conversion and oxygen vacancy formation. An accurate description of C e3 + and oxygen vacancy is therefore essential to further progress in this area. Using the HSE06 hybrid functional, we investigate the formation and migration of small polarons (C e3 +) and their interaction with oxygen vacancies in Ce O2 , considering the small polaron and vacancy as independent entities. Oxygen vacancies are double donors and can bind up to two small polarons, forming a positively charged or neutral complex. We compute the electron self-trapping energy (i.e., energy gain when forming a small polaron), the small-polaron migration barrier, vacancy formation and migration energies, and vacancy-polaron binding energies. We find that small polarons weakly bind to oxygen vacancies, yet this interaction significantly contributes to the activation energy for hopping electronic conductivity. The results are compared with previous calculations and discussed in the light of available experimental data.

  5. Numerical Modeling of the Stability of Face-Centered Cubic Metals with High Vacancy Concentration

    Energy Technology Data Exchange (ETDEWEB)

    Brian P. Somerday; M. I. Baskes

    1998-12-01

    The objective of this research is to assess the possibility of forming an atomically porous structure in a low-density metal, e.g., Al with vacancies up to 0.20/lattice site; and to examine the effects of hydrogen and vacancy concentration on the stability of an atomically porous structure that has been experimentally produced in nickel. The approach involves numerical modeling using the Embedded-Atom Method (EAM). High vacancy concentrations cause the Al lattice to disorder at 300K. In contrast, Ni retains the face-centered-cubic structure at 300K for vacancy concentrations up to 0.15 Vac/lattice site. Unexpectedly, the lattice with 0.15 Vac/lattice site is more stable than the lattice with 0.10 or 0.20 Vac/lattice site. The Ni systems with 0.10 and 0.15 Vac/lattice site exhibit domains consisting of uniform lattice rotations. The Ni lattice with 0.15 Vac/lattice site is more stable with an initial distribution of random vacancies compared to ordered vacancies. The equilibrium lattice structures of Ni a d Al containing vacancies and H are less ordered to structures with vacancies only at 300K.

  6. Effect of vacancy on shopping centres'investment returns in Akure ...

    African Journals Online (AJOL)

    The paper examined the effect of vacancy rate on the rental returns of shopping centres in six major retail areas in Akure. Data on rental values and vacancy rates in 35 shopping centres were collected from 17 estate surveying firms in Akure. The shopping centres had a total number of 1,352 rentable spaces with 1,183 ...

  7. Simulation of pure and defective wurtzite-type ZnO

    Energy Technology Data Exchange (ETDEWEB)

    Maldonado, Frank; Stashans, Arvids [Grupo de FisicoquImica de Materiales, Instituto de Quimica Aplicada, Universidad Tecnica Particular de Loja, Apartado 11-01-608, Loja (Ecuador)], E-mail: arvids@utpl.edu.ec

    2009-12-15

    Changes in the structural and electronic properties of zinc oxide (ZnO) due to the O vacancy and F-centre were studied using a semi-empirical quantum-chemical approach based on Hartree-Fock theory. A periodic supercell of 128 atoms was exploited throughout the study. The semi-empirical parameters for the Zn atom are obtained by reproducing the main properties of the ZnO crystal as well as the first three ionization potentials of the Zn atom. The perturbation imposed by the defect leads to atomic relaxation, which is computed and discussed in detail. It is found that electron density redistribution in the vicinity of defects plays an important role in the determination of atomic movements. The introduction of an oxygen vacancy generates a local one-electron energy level placed below the conduction band while the presence of an F-centre produces a local energy level just above the upper valence band of the material. The deep situation of the local energy level corresponding to the F-centre implies that the F-centre cannot serve as a source of unintentional n-type electrical conductivity in ZnO. Changes in the chemical bonding are observed, showing that it becomes slightly more covalent because of oxygen-vacancy-type defects.

  8. 240 GHz EPR Studies of Intrinsic Defects in 4H SiC

    Science.gov (United States)

    Konovalov, V. V.; Zvanut, M. E.; van Tol, J.; Brunel, L.-C.

    2002-03-01

    Intrinsic defects may strongly influence the conductivity and optical behavior of SiC. Several groups have reported 9.5 GHz EPR studies of a carbon vacancy in electron irradiated p-type and as-grown nominally semi-insulating SiC. Recently, Son et al. interpreted two lines in a 95 GHz EPR spectrum as a carbon vacancy and silicon antisite. We report 240 GHz EPR studies of intrinsic defects in as-grown 4H SiC provided by Cree Inc. The ID-1 line we observed earlier at 9.5 GHz and assigned to a carbon vacancy was resolved at 240 GHz into two lines, ID-1a and ID-1b. As the temperature decreased from 80 to 4 K, with H//c-axis the g-value of ID-1a remained constant at 2.00307, but the g-value of ID-1b decreased from 2.00272 to 2.00235. Concomitantly, the intensity of ID-1a decreased while that of ID-1b increased. Although our data are close to Son’s 95 GHz spectrum, preliminary interpretation of the highly resolved lines obtained at 240 GHz does not suggest a silicon antisite. Illumination with IR light quenches both ID-1a and ID-1b simultaneously, indicating close defect levels. The work is supported by the ONR.

  9. Au cluster adsorption on perfect and defective MoS2 monolayers: structural and electronic properties.

    Science.gov (United States)

    Ju, Weiwei; Li, Tongwei; Su, Xiangying; Li, Haisheng; Li, Xiaohong; Ma, Dongwei

    2017-08-09

    The adsorption of Aun (n = 1-4) clusters on perfect and defective MoS2 monolayers is studied using density functional theory. For the pristine MoS2 monolayer, our results show that the electrons are transferred from the support to the adsorbed Au clusters, thus a p-doping effect is achieved in the pristine MoS2 monolayer by the Au cluster adsorption, which is in good agreement with the experimental findings. The adsorption of Au clusters can introduce mid-gap states, which modify the electronic and magnetic properties of the systems. The adsorbates containing an odd number of Au atoms can introduce a spin magnetic moment of 1 μB into the perfect MoS2 monolayer, while those systems containing an even number of Au atoms are spin-unpolarized. Two categories of defects, i.e., a single S vacancy and Mo antisite defect with one Mo atom replacing one S atom, are considered for the defective monolayer MoS2. Compared with the pristine MoS2 monolayer, the adsorption energies for Au clusters are significantly increased for the MoS2 monolayer with a single S vacancy, and there are more electrons transferred from the MoS2 monolayer with an S vacancy to the Au clusters. The mid-gap states and odd-even oscillation magnetic behavior can also be observed when Au clusters are adsorbed on the MoS2 monolayer with an S vacancy. For those systems of Au clusters on MoS2 monolayers with Mo antisite defects, the adsorption energies as well as the magnitude and the direction of transferred charge are similar to those for the MoS2 monolayer with an S vacancy. The spin-polarizations appear in all systems with Mo antisite defects. Our investigations suggest that the electronic and magnetic properties of MoS2 nanosheets can be effectively modulated by the adsorption of Au clusters.

  10. Oxygen vacancy induced structure change and interface reaction in HfO{sub 2} films on native SiO{sub 2}/Si substrate

    Energy Technology Data Exchange (ETDEWEB)

    Yan, Kai [Institute of Advanced Materials and Technology, University of Science and Technology Beijing, Beijing 100083 (China); Department of Chemistry, Tsinghua University, Beijing 100084 (China); Yao, Wenqing, E-mail: yaowq@tsinghua.edu.cn [Department of Chemistry, Tsinghua University, Beijing 100084 (China); Zhao, Yuanyuan [Institute of Advanced Materials and Technology, University of Science and Technology Beijing, Beijing 100083 (China); Yang, Liping [Department of Chemistry, Tsinghua University, Beijing 100084 (China); Cao, Jiangli, E-mail: jlcao@mater.ustb.edu.cn [Institute of Advanced Materials and Technology, University of Science and Technology Beijing, Beijing 100083 (China); Zhu, Yongfa [Department of Chemistry, Tsinghua University, Beijing 100084 (China)

    2016-12-30

    Graphical abstract: The diffusion of interfacial oxygen atoms was induced by the oxygen vacancies and the grain boundaries in the HfO{sub 2} films, which caused structural changes in the film-substrate interface layer. - Highlights: • The relationship between the defects formation and the change of the interface structure in HfO{sub 2} films was investigated. • The existence of oxygen vacancies in the surface layer of the HfO{sub 2} film was confirmed by Auger line shapes. • The mechanisms of interfacial oxygen diffusion and interface reactions were demonstrated. - Abstract: The HfO{sub 2} films were deposited on SiO{sub 2} (native)/n-Si (100) substrates by electron beam evaporation (EBE) technology. The structural evolution of the films during thermal annealing were studied by using grazing incidence X-ray diffraction (GIXRD), Raman spectra and Auger electron spectroscopy (AES), while the change of bonding structure and interface products were obtained by Fourier transform infrared spectroscopy (FTIR) and X-ray photoelectron spectroscopy (XPS). The existence of oxygen vacancies in the surface layer of the as-deposited HfO{sub 2} film was confirmed by Auger line shapes, which could facilitate the adsorption of ambient oxygen on the free surface and induce the diffusion of oxygen atoms to the surface layer during thermal annealing. Meanwhile, the newly formed defects in the films could provide more passageways for the diffusion of oxygen atoms to the film-substrate interface layer. The oxygen that diffused to the interface layer was the key factor of the change in the interface structure, which participated in the interface reaction. In addition, the formation amount and bonding structure of the interface products such as suboxide of silicon and hafnium silicate were influenced by the oxygen concentration of the external environment.

  11. Surface oxygen vacancy induced solar light activity enhancement of a CdWO4/Bi2O2CO3 core-shell heterostructure photocatalyst.

    Science.gov (United States)

    Yang, Chunming; Gao, Guimei; Zhang, Junjun; Liu, Ruiping; Fan, Ruicheng; Zhao, Ming; Wang, Yongwang; Gan, Shucai

    2017-06-07

    A CdWO4/Bi2O2CO3 core-shell heterostructure photocatalyst was fabricated via a facile two-step hydrothermal process. Flower-like Bi2O2CO3 was synthesized and functioned as the cores on which CdWO4 nanorods were coated as the shells. Photoluminescence (PL) spectra and electron paramagnetic resonance (EPR) demonstrate that the CdWO4/Bi2O2CO3 core-shell heterostructure photocatalyst possesses a large amount of oxygen vacancies, which induce defect levels in the band gap and help to broaden light absorption. The photocatalyst exhibits enhanced photocatalytic activity for Rhodamine B (RhB), methylene blue (MB), methyl orange (MO), and colorless contaminant phenol degradation under solar light irradiation. The heterostructured CdWO4/Bi2O2CO3 core-shell photocatalyst shows drastically enhanced photocatalytic properties compared to the pure CdWO4 and Bi2O2CO3. This remarkable enhancement is attributed to the following three factors: (1) the presence of oxygen vacancies induces defect levels in the band gap and increases the visible light absorption; (2) intimate interfacial interactions derived from the core-shell heterostructure; and (3) the formation of the n-n junction between the CdWO4 and Bi2O2CO3. The mechanism is further explored by analyzing its heterostructure and determining the role of active radicals. The construction of high-performance photocatalysts with oxygen vacancies and core-shell heterostructures has great potential for degradation of refractory contaminants in water with solar light irradiation.

  12. Defect physics of the CuInSe{sub 2} chalcopyrite semiconductor

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, S.B.; Wei, S.; Zunger, A. [National Renewable Energy Laboratory, Golden, Colorado 80401 (United States); Katayama-Yoshida, H. [The Institute of Scientific and Industrial Research, Osaka University, Osaka 567 (Japan)

    1998-04-01

    We studied the defect physics in CuInSe{sub 2}, a prototype chalcopyrite semiconductor. We showed that (i) it takes much less energy to form a Cu vacancy in CuInSe{sub 2} than to form cation vacancies in II-VI compounds (ii) defect formation energies vary considerably both with the Fermi energy and with the chemical potential of the atomic species, and (iii) the defect pairs such as (2V{sub Cu}{sup {minus}}+In{sub Cu}{sup 2+}) and (2Cu{sub In}{sup 2{minus}}+In{sub Cu}{sup 2+}) have particularly low formation energies (under certain conditions, even exothermic). Using (i){endash}(iii), we (a) explain the existence of unusual ordered compounds CuIn{sub 5}Se{sub 8}, CuIn{sub 3}Se{sub 5}, Cu{sub 2}In{sub 4}Se{sub 7}, and Cu{sub 3}In{sub 5}Se{sub 9} as a repeat of a single unit of (2V{sub Cu}{sup {minus}}+In{sub Cu}{sup 2+}) pairs for each n=4, 5, 7, and 9 units, respectively, of CuInSe{sub 2}; (b) attribute the very efficient p-type self-doping ability of CuInSe{sub 2} to the exceptionally low formation energy of the shallow defect Cu vacancies; (c) explained in terms of an electronic passivation of the In{sub Cu}{sup 2+} by 2V{sub Cu}{sup {minus}} the electrically benign character of the large defect population in CuInSe{sub 2}. Our calculation leads to a set of new assignment of the observed defect transition energy levels in the band gap. The calculated level positions agree rather well with available experimental data. {copyright} {ital 1998} {ital The American Physical Society}

  13. Doping dependence of self-diffusion in germanium and the charge states of vacancies

    DEFF Research Database (Denmark)

    Südkamp, T.; Bracht, H.; Impellizzeri, G.

    2013-01-01

    Self-diffusion in boron-doped germanium has been studied at temperatures between 526 and 749 °C with secondary ion mass spectrometry. Self-diffusion under acceptor doping is retarded compared to intrinsic conditions. This demonstrates the contribution of charged vacancies in self-diffusion. Taking...... into account the dominance of doubly negatively charged vacancies under donor doping, the doping dependence of self-diffusion is best described with an inverse level ordering for singly and doubly negatively charged vacancies for all doping conditions. The level ordering explains the dominance of doubly...... charged vacancies under donor doping and their decreasing contribution with increasing acceptor doping until neutral vacancies mediate self-diffusion...

  14. Effect of atomic vacancies on ionic polarization of nonstoichiometric strontium titanate ceramics

    Science.gov (United States)

    Sase, Ryuichi; Hoshina, Takuya; Takeda, Hiroaki; Tsurumi, Takaaki

    2017-10-01

    We prepared nonstoichiometric strontium titanate with different Sr/Ti atomic ratios and measured the THz dielectric spectra to discuss the effect of atomic vacancies on the ionic polarization. In the presence of atomic vacancies in strontium titanate, the lattice volume increased and the dielectric permittivity decreased. The expansion of the lattice volume originated from repulsion between oxygen vacancies and cations or between cation vacancies and O ions, causing the reduction in the covalency of the Ti-O bond. In addition, THz dielectric spectra and first-principles calculation revealed that the reduction of permittivity is mainly explained by the hardening of the Slater-type phonon mode. In the presence of oxygen- and titanium-vacancies, the repulsion of the Ti-O bond increased, and then the ionic polarization due to the Slater mode decreased.

  15. Distortion-induced scattering due to vacancies in NbC/sub 0. 72/

    Energy Technology Data Exchange (ETDEWEB)

    Ohshima, K.; Harada, J.; Morinaga, M.; Georgopoulos, P.; Cohen, J.B.

    1988-03-01

    The diffuse X-ray (and electron) scattering from NbC/sub 0.72/, previously thought to be due to vacancy octahedra, is shown to be dominated by the scattering due to mean-square atomic displacements with wave vectors near the Brillouin-zone boundary. The atomic displacements are similar to those produced by an optical phonon. On the basis of the sign and amplitude of the displacement parameters a model for the environment around a carbon vacancy is proposed. The Nb nearest neighbors to a vacancy move away from it, whereas the C neighbors move toward it, and this appears to be due to an enhancement of the strength of the Nb-C bond arising from the presence of vacancies on the C sublattice. There is evidence that these vacancies tend to be correlated along 211 vectors.

  16. Native point defect formation in flash sintered ZnO studied by depth-resolved cathodoluminescence spectroscopy

    Science.gov (United States)

    Gao, Hantian; Asel, Thaddeus J.; Cox, Jon W.; Zhang, Yuanyao; Luo, Jian; Brillson, L. J.

    2016-09-01

    Depth-resolved cathodoluminescence spectroscopy studies of flash sintered ZnO reveal that thermal runaway induces the formation of native point defects inside individual grains. Defects associated with oxygen vacancies (VO) form preferentially, contributing additional donors that increase conductivity within the grains of the polycrystalline material. Hyperspectral imaging of the granular cross sections shows filaments of increased VO following thermal runaway between the capacitor anode and cathode, supporting a heating mechanism localized on a granular scale. Within the grains, these defects form preferentially inside rather than at their boundaries, further localizing the dominant heating mechanism.

  17. Ab initio study of the effects of dilute defects on the local structure of unalloyed δ-plutonium

    Energy Technology Data Exchange (ETDEWEB)

    Hernandez, Sarah Christine [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Kisiel, Elliot Steven [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Freibert, Franz Joseph [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2016-11-22

    We used density functional theory to examine the effects impurities and vacancies in the dilute limit in order to explore the effects on the local structure of the unalloyed face centered cubic δ-Pu lattice. The impurities considered are the radioactive daughter U or stabilizers in δ-phase stabilizer Ga. These impurities were placed at various interstitial sites, including octahedral, tetrahedral, and split interstitial along the (100) direction, as well as substitutional lattice sites. Self-interstitials, mono and di-vacancies were also considered. In addition we examined impurity-vacancy complexes at first and second nearest neighboring distances from each other. Radial distribution functions were plotted to gauge the local structural variations around the defect within the lattice and volume change with structural variation quantifies influence on thermodynamics. These local distortions will be discussed in this report.

  18. New Analysis of Solute Drag in AA5754 by Precise Determination of Point Defect Generation and the Orowan Relation

    Science.gov (United States)

    Diak, Brad J.; Penlington, Alex; Saimoto, Shig

    Serrated deformation in Al-Mg alloys creates problems that affect consumer product acceptability. This effect is usually attributed to the Portevin-LeChâtelier effect. In this study the inverse PLC effect due to solute drag on moving dislocations is examined in AA5754. The drag mechanism is dependent on the diffusivity of the solute which is in-turn dependent on the point defect evolution during deformation. Experimental determination of the parabolic James-Barnett drag profile by strain rate change experiments indicates the peak stress is centered at 1.5×10-9m/s, which requires a mechanical formation energy for vacancies of 0.4eV/at. A new slip-based constitutive relation was used to determine the evolution of vacancy volume fraction with deformation with strain, which is greater than the volume fraction of vacancies predicted by the solute drag profile.

  19. Stress-dependence of kinetic transitions at atomistic defects

    Science.gov (United States)

    Ball, S. L.; Alexander, K. C.; Schuh, C. A.

    2018-01-01

    The full second-rank activation volume tensors associated with vacancy migration in FCC copper and HCP titanium as well as transition events in the Σ5 (2 1 0) grain boundary in copper are calculated and analyzed. The full tensorial results quantitatively illustrate how the conventional use of an activation volume scalar in atomistic studies of the kinetic processes of complex defects can miss important stress dependencies, in that neither hydrostatic pressure nor deviatoric stress dependencies can be considered alone as dominating the response. The results speak to the importance of anisotropies in the stress-dependence of atomistic kinetics, including crystal structure anisotropy, elastic anisotropy, and defect structure or migration-path anisotropies.

  20. On holographic defect entropy

    Energy Technology Data Exchange (ETDEWEB)

    Estes, John [Blackett Laboratory, Imperial College,London SW7 2AZ (United Kingdom); Jensen, Kristan [Department of Physics and Astronomy, University of Victoria,Victoria, BC V8W 3P6 (Canada); C.N. Yang Institute for Theoretical Physics, SUNY Stony Brook,Stony Brook, NY 11794-3840 (United States); O’Bannon, Andy [Rudolf Peierls Centre for Theoretical Physics, University of Oxford,1 Keble Road, Oxford OX1 3NP (United Kingdom); Tsatis, Efstratios [8 Kotylaiou Street, Athens 11364 (Greece); Wrase, Timm [Stanford Institute for Theoretical Physics, Stanford University,Stanford, CA 94305 (United States)

    2014-05-19

    We study a number of (3+1)- and (2+1)-dimensional defect and boundary conformal field theories holographically dual to supergravity theories. In all cases the defects or boundaries are planar, and the defects are codimension-one. Using holography, we compute the entanglement entropy of a (hemi-)spherical region centered on the defect (boundary). We define defect and boundary entropies from the entanglement entropy by an appropriate background subtraction. For some (3+1)-dimensional theories we find evidence that the defect/boundary entropy changes monotonically under certain renormalization group flows triggered by operators localized at the defect or boundary. This provides evidence that the g-theorem of (1+1)-dimensional field theories generalizes to higher dimensions.