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Sample records for adjoining si atom

  1. Atomic characterization of Si nanoclusters embedded in SiO2 by atom probe tomography.

    PubMed

    Roussel, Manuel; Talbot, Etienne; Gourbilleau, Fabrice; Pareige, Philippe

    2011-02-23

    Silicon nanoclusters are of prime interest for new generation of optoelectronic and microelectronics components. Physical properties (light emission, carrier storage...) of systems using such nanoclusters are strongly dependent on nanostructural characteristics. These characteristics (size, composition, distribution, and interface nature) are until now obtained using conventional high-resolution analytic methods, such as high-resolution transmission electron microscopy, EFTEM, or EELS. In this article, a complementary technique, the atom probe tomography, was used for studying a multilayer (ML) system containing silicon clusters. Such a technique and its analysis give information on the structure at the atomic level and allow obtaining complementary information with respect to other techniques. A description of the different steps for such analysis: sample preparation, atom probe analysis, and data treatment are detailed. An atomic scale description of the Si nanoclusters/SiO2 ML will be fully described. This system is composed of 3.8-nm-thick SiO layers and 4-nm-thick SiO2 layers annealed 1 h at 900°C.

  2. Atomic characterization of Si nanoclusters embedded in SiO2 by atom probe tomography.

    PubMed

    Roussel, Manuel; Talbot, Etienne; Gourbilleau, Fabrice; Pareige, Philippe

    2011-01-01

    Silicon nanoclusters are of prime interest for new generation of optoelectronic and microelectronics components. Physical properties (light emission, carrier storage...) of systems using such nanoclusters are strongly dependent on nanostructural characteristics. These characteristics (size, composition, distribution, and interface nature) are until now obtained using conventional high-resolution analytic methods, such as high-resolution transmission electron microscopy, EFTEM, or EELS. In this article, a complementary technique, the atom probe tomography, was used for studying a multilayer (ML) system containing silicon clusters. Such a technique and its analysis give information on the structure at the atomic level and allow obtaining complementary information with respect to other techniques. A description of the different steps for such analysis: sample preparation, atom probe analysis, and data treatment are detailed. An atomic scale description of the Si nanoclusters/SiO2 ML will be fully described. This system is composed of 3.8-nm-thick SiO layers and 4-nm-thick SiO2 layers annealed 1 h at 900°C. PMID:21711666

  3. Atomic-scale structure of SiO2/Si interface formed by furnace oxidation

    NASA Astrophysics Data System (ADS)

    Miyata, Noriyuki; Watanabe, Heiji; Ichikawa, Masakazu

    1998-11-01

    SiO2/Si interfaces formed by furnace oxidation are investigated by scanning reflection electron microscopy (SREM). SREM observations reveal that the initial atomic steps on the Si(111)-7×7 and Si(001)-2×1 surfaces are preserved at the SiO2/Si interfaces and the interfacial atomic steps do not move laterally during furnace oxidation. A profile analysis of reflection high-energy electron diffraction indicates that the atomic-scale roughness at the SiO2/Si interfaces is formed by furnace oxidation. The respective SiO2/Si(111) and SiO2/Si(001) interfaces are made up of about 5- and 3-nm-diam islands. Our results indicate that the layer-by-layer oxidation caused by two-dimensional island nucleation progresses during furnace oxidation.

  4. Experimental estimation of oxidation-induced Si atoms emission on Si(001) surfaces

    SciTech Connect

    Ogawa, Shuichi Tang, Jiayi; Takakuwa, Yuji

    2015-08-15

    Kinetics of Si atoms emission during the oxidation of Si(001) surfaces have been investigated using reflection high energy electron diffraction combined with Auger electron spectroscopy. The area ratio of the 1 × 2 and the 2 × 1 domains on a clean Si(001) surface changed with the oxidation of the surface by Langmuir-type adsorption. This change in the domain ratio is attributed to the emission of Si atoms. We can describe the changes in the domain ratio using the Si emission kinetics model, which states that (1) the emission rate is proportional to the oxide coverage, and (2) the emitted Si atoms migrate on the surface and are trapped at S{sub B} steps. Based on our model, we find experimentally that up to 0.4 ML of Si atoms are emitted during the oxidation of a Si(001) surface at 576 °C.

  5. Preservation of atomic flatness at SiO_2/Si(111) interface during furnace oxidation

    NASA Astrophysics Data System (ADS)

    Miyata, Noriyuki; Watanabe, Heiji; Ichikawa, Masakazu

    1998-03-01

    We used a scanning reflection electron microscopy (SREM) to study SiO_2/Si(111) interfaces formed by a furnace oxidation. Clean Si(111)-7x7 surfaces were slightly oxidized at 630^circC in ultrahigh-vacuum chamber (0.3 nm thick). Then SiO2 layers (2.5 - 48 nm) were grown by furnace oxidation under 1-atm O2 at 900^circC. In order to observe atomic-step images at thick-SiO_2/Si interfaces, as-grown SiO2 layers were chemically thinned by using dilute HF to less than 1 nm without exposure of the Si areas. SREM observation indicates that atomic steps on an initial Si surface are preserved at the SiO_2/Si interface and the interfacial steps do not move laterally even after 48-nm-thick oxidation. A profile analysis of reflection high-energy electron diffraction shows that the SiO_2/Si interface consists of islands which have a diameter of about 5 nm and monolayer depth. Our results indicate that the layer-by-layer oxidation caused by two-dimensional island nucleation proceeds under furnace oxidation.

  6. Boron diffusion mechanism and effect of interface Ge atoms in Si/SiO2 and SiGe/SiO2 interfaces

    NASA Astrophysics Data System (ADS)

    Kim, Geun-Myeong; Oh, Young Jun; Lee, Chang Hwi; Chang, K. J.

    2014-03-01

    In metal-oxide-semiconductor field effect transistors (MOSFETs) it is known that implanted B dopants easily segregate to the oxide during thermal annealing after ion implantation, causing threshold voltage shift and sheet resistance increase. On the other hand, SiGe alloys have been considered as a promising material for p-type MOSFETs due to reduced B diffusion and high hole mobility. However, there is a lack of studies for B diffusion in Si/SiO2 and SiGe/SiO2 interfaces. In this work, we perform first-principles density functional calculations to study the mechanism for the B diffusion in Si/SiO2 and SiGe/SiO2 interfaces. We investigate the diffusion pathways and migration barriers by using the climbing nudged elastic band and dimer methods. For Si/SiO2 interface, B in Si turns into an interstitial B and tends to intervene between the Si and bridge O atoms at the interface. The overall migration barrier is calculated to be about 2 eV, comparable to that in bulk SiO2. In SiGe/SiO2, interface Ge atoms enhance the stability of B-related defects in the interface region, resulting in the higher migration barrier of about 3.7 eV. Our results indicate that Si/SiO2 interface does not hinder the B diffusion, however, the B diffusion is suppressed in the presence of interface Ge atoms.

  7. Atomic Scale Mechanisms of Radiation Effects in Si-SiO2 Systems

    NASA Astrophysics Data System (ADS)

    Rashkeev, Sergey N.

    2002-03-01

    It is generally accepted that interface-trap formation in Si-SiO2 systems is the result of radiation-released protons. Three different types of behavior have been observed for H in Si-SiO2 structures: a) Radiation experiments established that H^+ released in SiO2 migrates to the Si-SiO2 interface where it induces new defects; b) For oxides exposed first to high-temperature annealing and then to molecular hydrogen, mobile positive charge believed to be H^+ can be cycled to and from the interface by reversing the oxide electric field; c) Hydrogen is known to passivate Si dangling bonds at the Si-SiO2 interface, but the subsequent arrival of H^+ at the interface causes depassivation of Si-H bonds. We report first-principles calculations that identify atomic-scale mechanisms for the different types of behavior and the conditions that are necessary for each. We show that Si-Si bonds on the oxide side, i.e., ``suboxide bonds'', can trap H^+ in deep wells with asymmetric barrier. In radiation experiments these centers can act as fixed positive charge. In the mobile-positive-charge experiments, the protons can be cycled between opposite Si-SiO2 interfaces if the density of suboxide bonds is high. Also, we establish that H^+ is the only stable charge state at the interface and that H^+ reacts directly (without being neutralized by a Si electron) with a Si-H bond, forming an H2 molecule and a positively charged dangling bond (Pb center). As a result, H-induced interface-trap formation does not depend on the availability of Si electrons. This work was supported in part by AFOSR Grant F-49620-99-1-0289, and done in collaboration with S. T. Pantelides, D. M. Fleetwood, and R. D. Schrimpf.

  8. Atomic arrangement at the AlN/SiC interface

    SciTech Connect

    Ponce, F.A.; Van de Walle, C.G.; Northrup, J.E.

    1996-03-01

    The lattice structure of the AlN/SiC interface has been studied in cross section by high-resolution transmission-electron microscopy. Lattice images show planar and crystallographically abrupt interfaces. The atomic arrangement at the plane of the interface is analyzed based on the image characteristics. Possible bonding configurations are discussed. Variations in local image contrast and interplanar separations are used to identify atomic bonding configurations consistent with the lattice images. {copyright} {ital 1996 The American Physical Society.}

  9. Fluorine atom abstraction by Si(100). I. Experimental

    NASA Astrophysics Data System (ADS)

    Tate, M. R.; Gosalvez-Blanco, D.; Pullman, D. P.; Tsekouras, A. A.; Li, Y. L.; Yang, J. J.; Laughlin, K. B.; Eckman, S. C.; Bertino, M. F.; Ceyer, S. T.

    1999-08-01

    In the interaction of low energy F2 with Si(100) at 250 K, a dissociative chemisorption mechanism called atom abstraction is identified in which only one of the F atoms is adsorbed while the other F atom is scattered into the gas phase. The dynamics of atom abstraction are characterized via time-of-flight measurements of the scattered F atoms. The F atoms are translationally hyperthermal but only carry a small fraction (˜3%) of the tremendous exothermicity of the reaction. The angular distribution of F atoms is unusually broad for the product of an exothermic reaction. These results suggest an "attractive" interaction potential between F2 and the Si dangling bond with a transition state that is not constrained geometrically. These results are in disagreement with the results of theoretical investigations implying that the available potential energy surfaces are inadequate to describe the dynamics of this gas-surface interaction. In addition to single atom abstraction, two atom adsorption, a mechanism analogous to classic dissociative chemisorption in which both F atoms are adsorbed onto the surface, is also observed. The absolute probability of the three scattering channels (single atom abstraction, two atom adsorption, and unreactive scattering) for an incident F2 are determined as a function of F2 exposure. The fluorine coverage is determined by integrating the reaction probabilities over F2 exposure, and the reaction probabilities are recast as a function of fluorine coverage. Two atom adsorption is the dominant channel [P2=0.83±0.03(95%, N=9)] in the limit of zero coverage and decays monotonically to zero. Single atom abstraction is the minor channel (P1=0.13±0.03) at low coverage but increases to a maximum (P1=0.35±0.08) at about 0.5 monolayer (ML) coverage before decaying to zero. The reaction ceases at 0.94±0.11(95%, N=9) ML. Thermal desorption and helium diffraction confirm that the dangling bonds are the abstraction and adsorption sites. No Si lattice

  10. Quantitative analysis of hydrogen in SiO2/SiN/SiO2 stacks using atom probe tomography

    NASA Astrophysics Data System (ADS)

    Kunimune, Yorinobu; Shimada, Yasuhiro; Sakurai, Yusuke; Inoue, Masao; Nishida, Akio; Han, Bin; Tu, Yuan; Takamizawa, Hisashi; Shimizu, Yasuo; Inoue, Koji; Yano, Fumiko; Nagai, Yasuyoshi; Katayama, Toshiharu; Ide, Takashi

    2016-04-01

    We have demonstrated that it is possible to reproducibly quantify hydrogen concentration in the SiN layer of a SiO2/SiN/SiO2 (ONO) stack structure using ultraviolet laser-assisted atom probe tomography (APT). The concentration of hydrogen atoms detected using APT increased gradually during the analysis, which could be explained by the effect of hydrogen adsorption from residual gas in the vacuum chamber onto the specimen surface. The amount of adsorbed hydrogen in the SiN layer was estimated by analyzing another SiN layer with an extremely low hydrogen concentration (<0.2 at. %). Thus, by subtracting the concentration of adsorbed hydrogen, the actual hydrogen concentration in the SiN layer was quantified as approximately 1.0 at. %. This result was consistent with that obtained by elastic recoil detection analysis (ERDA), which confirmed the accuracy of the APT quantification. The present results indicate that APT enables the imaging of the three-dimensional distribution of hydrogen atoms in actual devices at a sub-nanometer scale.

  11. Atomic state and characterization of nitrogen at the SiC/SiO{sub 2} interface

    SciTech Connect

    Xu, Y.; Garfunkel, E. L.; Zhu, X.; Lee, H. D.; Xu, C.; Shubeita, S. M.; Gustafsson, T.; Ahyi, A. C.; Sharma, Y.; Williams, J. R.; Lu, W.; Ceesay, S.; Tuttle, B. R.; Pantelides, S. T.; Wan, A.; Feldman, L. C.

    2014-01-21

    We report on the concentration, chemical bonding, and etching behavior of N at the SiC(0001)/SiO{sub 2} interface using photoemission, ion scattering, and computational modeling. For standard NO processing of a SiC MOSFET, a sub-monolayer of nitrogen is found in a thin inter-layer between the substrate and the gate oxide (SiO{sub 2}). Photoemission shows one main nitrogen related core-level peak with two broad, higher energy satellites. Comparison to theory indicates that the main peak is assigned to nitrogen bound with three silicon neighbors, with second nearest neighbors including carbon, nitrogen, and oxygen atoms. Surprisingly, N remains at the surface after the oxide was completely etched by a buffered HF solution. This is in striking contrast to the behavior of Si(100) undergoing the same etching process. We conclude that N is bound directly to the substrate SiC, or incorporated within the first layers of SiC, as opposed to bonding within the oxide network. These observations provide insights into the chemistry and function of N as an interface passivating additive in SiC MOSFETs.

  12. Nanoporous SiO2 thin films made by atomic layer deposition and atomic etching

    NASA Astrophysics Data System (ADS)

    Ghazaryan, Lilit; Kley, E.-Bernhard; Tünnermann, Andreas; Szeghalmi, Adriana

    2016-06-01

    A new route to prepare nanoporous SiO2 films by mixing atomic-layer-deposited alumina and silica in an Å-scale is presented. The selective removal of Al2O3 from the composites using wet chemical etching with phosphoric acid resulted in nanoporous thin SiO2 layers. A diffusion-controlled dissolution mechanism is identified whereby an interesting reorganization of the residual SiO2 is observed. The atomic scale oxide mixing is decisive in attaining and tailoring the film porosity. The porosity and the refractive index of nanoporous silica films were tailored from 9% to 69% and from 1.40 to 1.13, respectively. The nanoporous silica was successfully employed as antireflection coatings and as diffusion membranes to encapsulate nanostructures.

  13. Adsorption of oxygen atom on MoSi2 (110) surface

    NASA Astrophysics Data System (ADS)

    Sun, S. P.; Li, X. P.; Wang, H. J.; Jiang, Y.; Yi, D. Q.

    2016-09-01

    The adsorption energy, structural relaxation and electronic properties of oxygen atom on MoSi2 (110) surface have been investigated by first-principles calculations. The energetic stability of MoSi2 low-index surfaces was analyzed, and the results suggested that MoSi2 (110) surface had energetically stability. The site of oxygen atom adsorbed on MoSi2 (110) surface were discussed, and the results indicated that the preference adsorption site of MoSi2 (110) surface for oxygen atom was H site (hollow position). Our calculated work should help to understand further the interaction between oxygen atoms and MoSi2 surfaces.

  14. Characterization of ultrathin SiO x layers formed on a spatially controlled atomic-step-free Si(001) surface

    NASA Astrophysics Data System (ADS)

    Ando, Atsushi; Sakamoto, Kunihiro; Miki, Kazushi; Matsumoto, Kazuhiko; Sakamoto, Tsunenori

    1999-04-01

    We have demonstrated the characterizations of the morphologies and local electrical properties of ultrathin (<5 nm) SiO x/Si(001) structures that were formed by thermal oxidation of a spatially controlled atomic-step-free Si(001) surface. Both the SiO x surface and the SiO x/Si(001) interface had good morphology, with root-mean-square values of roughness, less than 0.12 nm. In contrast, spatial differences were observed in the local electrical properties measured using an atomic force microscope (AFM) with nanometer scale resolution.

  15. Electronic and Quantum Transport Properties of Atomically Identified Si Point Defects in Graphene.

    PubMed

    Lopez-Bezanilla, Alejandro; Zhou, Wu; Idrobo, Juan-Carlos

    2014-05-15

    We report high-resolution scanning transmission electron microscopy images displaying a range of inclusions of isolated silicon atoms at the edges and inner zones of graphene layers. Whereas the incorporation of Si atoms to a graphene armchair edge involves no reconstruction of the neighboring carbon atoms, the inclusion of a Si atom to a zigzag graphene edge entails the formation of five-membered carbon rings. In all the observed atomic edge terminations, a Si atom is found bridging two C atoms in a 2-fold coordinated configuration. The atomic-scale observations are underpinned by first-principles calculations of the electronic and quantum transport properties of the structural anomalies. Experimental estimations of Si-doped graphene band gaps realized by means of transport measurements may be affected by a low doping rate of 2-fold coordinated Si atoms at the graphene edges, and 4-fold coordinated at inner zones due to the apparition of mobility gaps. PMID:26270371

  16. Preservation of atomic flatness at SiO2/Si(111) interfaces during thermal oxidation in a furnace

    NASA Astrophysics Data System (ADS)

    Miyata, Noriyuki; Watanabe, Heiji; Ichikawa, Masakazu

    1998-04-01

    SiO2/Si(111) interfaces formed by a furnace oxidation are studied by a scanning reflection electron microscopy (SREM). SREM observation indicates that the initial atomic steps on a Si(111) surface are preserved at the SiO2/Si interface and the interfacial steps do not move laterally even after 48-nm-thick oxidation. A profile analysis of reflection high-energy electron diffraction shows that the SiO2/Si interface consists of islands which have a diameter of about 5 nm and monolayer depth. Our results indicate that the layer-by-layer oxidation caused by two-dimensional island nucleation proceeds under furnace oxidation.

  17. Atomic-Scale Engineering of the SiC-SiO{sub 2} Interface

    SciTech Connect

    Buczko, R.; Chung, G.; Di Ventra, M.; Duscher, G.; Feldman, L.C.; Huang, M.B.; McDonald, K.; Pantelides, S.T.; Pennycook, S.J.; Radtke, C.; Stedile, F.C.; Tin, C.C.; Weller, R.A. Baumvol, I.; Williams, J.R.; Won, J.

    1999-11-14

    We report results from three distinct but related thrusts that aim to elucidate the atomic-scale structure and properties of the Sic-SiO{sub 2} interface. (a) First-principles theoretical calculations probe the global bonding arrangements and the local processes during oxidation; (b) Z-contrast atomic-resolution transmission electron microscopy and electron-energy-loss spectroscopy provide images and interface spectra, and (c) nuclear techniques and electrical measurements are used to profile N at the interface and determine interface trap densities.

  18. Interplay between Switching Driven by the Tunneling Current and Atomic Force of a Bistable Four-Atom Si Quantum Dot.

    PubMed

    Yamazaki, Shiro; Maeda, Keisuke; Sugimoto, Yoshiaki; Abe, Masayuki; Zobač, Vladimír; Pou, Pablo; Rodrigo, Lucia; Mutombo, Pingo; Pérez, Ruben; Jelínek, Pavel; Morita, Seizo

    2015-07-01

    We assemble bistable silicon quantum dots consisting of four buckled atoms (Si4-QD) using atom manipulation. We demonstrate two competing atom switching mechanisms, downward switching induced by tunneling current of scanning tunneling microscopy (STM) and opposite upward switching induced by atomic force of atomic force microscopy (AFM). Simultaneous application of competing current and force allows us to tune switching direction continuously. Assembly of the few-atom Si-QDs and controlling their states using versatile combined AFM/STM will contribute to further miniaturization of nanodevices.

  19. Selective silver atom interaction at β-SiC(100) surfaces: From anisotropic diffusion to metal atomic wires and stripes

    NASA Astrophysics Data System (ADS)

    D'Angelo, M.; Aristov, V. Yu.; Soukiassian, P.

    2007-07-01

    Silver (Ag) atom interaction on β-SiC(100) surface reconstructions is investigated by atom-resolved scanning tunneling microscopy. On the 3×2 (Si-rich) reconstruction, the adsorbate-adsorbate interaction is dominant with no surface wetting, leading to Ag cluster formation. In contrast, on the c(4×2) Si-terminated reconstruction, almost equivalent Ag-Ag and Ag-surface interactions allow selective one dimensional nano-object formation including Ag atomic wires and stripes following the substrate registry. Their orientation is mediated by anisotropic Ag atom diffusion occurring along Si-dimer rows at 25°C and perpendicularly to them at elevated temperatures, suggesting dimer flipping as diffusion barrier. These metal nanowires potentially open up cross-wiring capability in massively parallel Si atomic lines network.

  20. Study of vertical Si/SiO2 interface using laser-assisted atom probe tomography and transmission electron microscopy.

    PubMed

    Lee, J H; Lee, B H; Kim, Y T; Kim, J J; Lee, S Y; Lee, K P; Park, C G

    2014-03-01

    Laser-assisted atom probe tomography has opened the way to three-dimensional visualization of nanostructures. However, many questions related to the laser-matter interaction remain unresolved. We demonstrate that the interface reaction can be activated by laser-assisted field evaporation and affects the quantification of the interfacial composition. At a vertical interface between Si and SiO2, a SiO2 molecule tends to combine with a Si atom and evaporate as a SiO molecule, reducing the evaporation field. The features of the reaction depend on the direction of the laser illumination and the inner structure of tip. A high concentration of SiO is observed at a vertical interface between Si and SiO2 when the Si column is positioned at the center of the tip, whereas no significant SiO is detected when the SiO2 layer is at the center. The difference in the interfacial compositions of two samples was due to preferential evaporation of the Si layer. This was explained using transmission electron microscopy observations before and after atom probe experiments.

  1. Adsorption process, atomic geometry, electronic structure and stability of Si(001)/Te surface

    NASA Astrophysics Data System (ADS)

    Miwa, R. H.; Ferraz, A. C.

    2000-03-01

    The adsorption process, atomic geometry, electronic structure and energetics of a Si(001) surface covered by Te atoms have been studied using first-principles total-energy calculations. Our findings indicate that the Te atoms adsorb in the 'bridge' site on the surface Si dimer bond, in agreement with recent experimental results. We have also verified that the Si dimers (underneath adsorbed Te atoms) do not dissociate. The subsequent atomic exchange between the adsorbed Te atom and the surface Si atom, giving rise to an interdiffusion process of Te atoms towards Si substrate, is not an exothermic process. We have considered a number of possible coverages of Te atoms on Si(001) surface and our results indicate that for a coverage of one monolayer (1 ML), the Si(001)/Te-(1×1) surface represents the energetically more stable configuration. For a coverage of 2/3 ML, we have verified the formation of TeSiTe mixed trimers, in a (3×1) reconstructed surface. At 1/3 ML coverage, we have obtained the formation of Si dimers with a single Te atom at the surface, in a (3×1) reconstruction. Finally, for a coverage of 1/2 ML, we have obtained the formation of SiTe mixed dimers, in a (2×1) reconstructed surface, but the calculated formation energy indicates that this atomic configuration is not energetically favourable.

  2. Reactions of SiCl2 and SiHCl with H and Cl Atoms

    NASA Technical Reports Server (NTRS)

    Walch, Stephen P.; Dateo, C. E.

    2001-01-01

    Calculations have been carried out for the reaction of SiCl2 and SiHCl with H and Cl atoms. In each case, the stationary point geometries and harmonic frequencies were characterized using CASSCF/derivative methods and the cc-pVDZ basis set. Accurate energetics were obtained by combining the CCSD(T) results using the a-cc-pVTZ basis set with an extrapolation to the basis set limit using the a-cc-pVDZ, a-cc-pVTZ, and a-cc-pVQZ basis sets at the MP2 level. The geometries, energetics, and harmonic frequencies were used to obtain rate constants using conventional transition state theory or a Gorin-like model. In each case we find direct abstraction pathways compete with an addition elimination pathway. In the case of SiClH + H the two direct pathways are H abstraction which is barrierless and Cl abstraction with a barrier of 13.5 kcal/mol, while the addition elimination process has a barrier of 26.9 kcal/mol. In the case of SiCl2 + H the direct pathway is Cl abstraction with a barrier of 16.4 kcal/mol, while the addition elimination pathway has a barrier of 29.6 kcal/mol. In the case of SiClH + Cl the direct pathway is H abstraction which is barrierless and the addition elimination pathway has a barrier of 2.0 kcal/mol.

  3. Roughness of the SiC/SiO{sub 2} vicinal interface and atomic structure of the transition layers

    SciTech Connect

    Liu, Peizhi; Li, Guoliang; Duscher, Gerd; Sharma, Yogesh K.; Ahyi, Ayayi C.; Isaacs-Smith, Tamara; Williams, John R.; Dhar, Sarit

    2014-11-01

    The SiC/SiO{sub 2} interface is generally considered to be the cause for the reduced electron mobility of SiC power devices. Previous studies have shown a correlation between the mobility and the transition layer width at the SiC/SiO{sub 2} interface. The authors investigated this interface with atomic resolution Z-contrast imaging and electron energy-loss spectroscopy, and discovered that this transition region was due to the roughness of the vicinal interface. The roughness of a vicinal interface consisted of atomic steps and facets deviating from the ideal off-axis cut plane. The authors conclude that this roughness is limiting the mobility in the channels of SiC MOSFETs.

  4. Large-scale synthesis of WSe2 atomic layers on SiO2/Si

    NASA Astrophysics Data System (ADS)

    Cao, Hui-Wen; Zhao, Hai-Ming; Xin, Xin; Shao, Peng-Zhi; Qi, Han-Yu; Jian, Mu-Qiang; Zhang, Ying-Ying; Yang, Yi; Ren, Tian-Ling

    2016-06-01

    We report a systematic study of large-scale growth of high-quality WSe2 atomic layers directly on SiO2/Si substrates using a convenient method. Various parameters, especially growth temperatures, flow rate of carrier gas and tube pressure, are investigated in affecting the properties of as-grown WSe2 flakes in terms of their sizes, shapes and thickness. The pre-annealing step is demonstrated to be a key role in achieving the large-scale growth. Under an optimized condition, the lateral size of triangular single-crystal monolayer WSe2 is up to 30 μm and the area of the monolayer thin film can be up to 0.25 mm2. And some other interesting features, such as nanoflowers, are observed, which are a promising for catalyzing research. Raman spectrum and microphotoluminescence indicate distinct layer dependent efficiency. Auger electron spectroscopy (AES) studies demonstrate the atomic concentration of the as-grown WSe2. Electrical transport further shows that the p-type WSe2 field-effect transistors exhibit excellent electrical properties with carrier mobility of ˜64 cm2ṡV‑1ṡs‑1 and current on/off ratio over 105. These results are comparable to the exfoliated materials.

  5. Atomic-step observation at buried {SiO2}/{Si(111) } interfaces by scanning reflection electron microscopy

    NASA Astrophysics Data System (ADS)

    Watanabe, Heiji; Fujita, Ken; Ichikawa, Masakazu

    1997-08-01

    Scanning reflection electron microscopy is used to obtain plan-view atomic step images of buried {SiO2}/{Si(111) } interfaces and is combined with X-ray photoelectron spectroscopy. Under various oxidation conditions (with a <0.9-nm oxide thickness), the results are consistent with the layer-by-layer oxidation model, where the oxidation is governed by random site oxidation and the subsequent preferential reaction of Si atoms that already have SiO bonds. SREM is also applied to image interfacial stress, and to show that the stress is uniform even at the interfacial steps.

  6. Thickness identification of atomically thin InSe nanoflakes on SiO2/Si substrates by optical contrast analysis

    NASA Astrophysics Data System (ADS)

    Brotons-Gisbert, M.; Sánchez-Royo, J. F.; Martínez-Pastor, J. P.

    2015-11-01

    Single layers of chalcogenide semiconductors have demonstrated to exhibit tunable properties that can be exploited for new field-effect transistors and photonic devices. Among these semiconductors, indium selenide (InSe) is attractive for applications due to its direct bandgap in the near infrared, controllable p- and n-type doping and high chemical stability. For its fundamental study and the development of practical applications, rapid and accurate identification methods of atomically thin nanosheets are essential. Here, we employ a transfer matrix approach to numerically calculate the optical contrast between thin InSe flakes and commonly used SiO2/Si substrates, which nicely reproduces experimental values extracted from optical images on 285 nm SiO2/Si substrates. Standard 90 and ∼300 nm SiO2/Si substrates result to provide an optimized optical contrast to detect few-layer InSe flakes using monochromatic illumination at ∼450 and ∼520 nm, respectively. On the other hand, calculated optical contrast reveals an optimum value of 110 nm for the thickness of the SiO2 film on Si substrates in order to detect InSe nanoflakes as thin as one single layer, under white light illumination. These results demonstrate that the proposed optical contrast method is a very fast and reliable technique to identify atomically thin InSe nanoflakes deposited onto SiO2/Si substrates.

  7. Disilicon complexes with two hexacoordinate Si atoms: paddlewheel-shaped isomers with (ClN4 )Si-Si(S4 Cl) and (ClN2 S2 )Si-Si(S2 N2 Cl) skeletons.

    PubMed

    Wagler, Jörg; Brendler, Erica; Heine, Thomas; Zhechkov, Lyuben

    2013-10-11

    The reaction of 1-methyl-3-trimethylsilylimidazoline-2-thione with hexachlorodisilane proceeds toward substitution of four of the disilane Cl atoms during the formation of disilicon complexes with two neighboring hexacoordinate Si atoms. The N,S-bidentate methimazolide moieties adopt a buttressing role, thus forming paddlewheel-shaped complexes of the type ClSi(μ-mt)4 SiCl (mt=methimazolyl). Most interestingly, three isomers (i.e., with (ClN4 )SiSi(S4 Cl), (ClN3 S)SiSi(S3 NCl), and (ClN2 S2 )SiSi(S2 N2 Cl) skeletons as so-called (4,0), (3,1), and cis-(2,2) paddlewheels) were detected in solution by using (29) Si NMR spectroscopic analysis. Two of these isomers could be isolated as crystalline solids, thus allowing their molecular structures to be analyzed by using X-ray diffraction studies. In accord with time-dependent NMR spectroscopy, computational analyses proved the cis-(2,2) isomer with a (ClN2 S2 )SiSi(S2 N2 Cl) skeleton to be the most stable. The compounds presented herein are the first examples of crystallographically evidenced disilicon complexes with two SiSi-bonded octahedrally coordinated Si atoms and representatives of the still scarcely explored class of Si coordination compounds with sulfur donor atoms.

  8. Low temperature diffusion of Li atoms into Si nanoparticles and surfaces

    NASA Astrophysics Data System (ADS)

    Nienhaus, Hermann; Karacuban, Hatice; Krix, David; Becker, Felix; Hagemann, Ulrich; Steeger, Doris; Bywalez, Robert; Schulz, Christof; Wiggers, Hartmut

    2013-07-01

    The diffusion of Li atoms deposited on hydrogen-passivated Si(001) surfaces, chemically oxidized Si(001) surfaces, Si nanoparticle films, and thick SiO2 layers is investigated with electron-beam induced Auger electron spectroscopy. The nanoparticles exhibit an average diameter of 24 nm. The Li metal film is evaporated at a sample temperature below 120 K. The reappearance of the Si substrate Auger signal as a function of time and temperature can be measured to study the Li diffusion into the bulk material. Values for the diffusion barrier of 0.5 eV for H:Si(001) and 0.3 eV for the ox-Si(001) and Si nanoparticle films are obtained. The diffusion of the Li atoms results in the disruption of the crystalline Si surfaces observed with atomic force microscopy. Contrasting to that, the Si nanoparticle films show less disruption by Li diffusion due to filling of the porous films detected with cross section electron microscopy. Silicon dioxide acts as a diffusion barrier for temperatures up to 300 K. However, the electron beam induces a reaction between Li and SiO2, leading to LiOx and elemental Si floating on the surface.

  9. Atomic-scale redistribution of Pt during reactive diffusion in Ni (5% Pt)-Si contacts.

    PubMed

    Cojocaru-Mirédin, O; Cadel, E; Blavette, D; Mangelinck, D; Hoummada, K; Genevois, C; Deconihout, B

    2009-06-01

    The NiSi silicide that forms by reactive diffusion between Ni and Si active regions of nanotransistors is used nowadays as contacts in nanoelectronics because of its low resistivity. Pt is added to the Ni film in order to stabilise the NiSi phase against the formation of the high-resistivity NiSi(2) phase and agglomeration. In situ X-ray diffraction (XRD) experiments performed on material aged at 350 degrees C (under vacuum) showed the complete consumption of the Ni (5 at% Pt) phase, the regression of Ni(2)Si phase as well as the growth of the NiSi phase after 48 min. Pt distribution for this heat treatment has been analysed by laser-assisted tomographic atom probe (LATAP). An enrichment of platinum in the middle of the NiSi phase suggests that Pt is almost immobile during the growth of NiSi at the two interfaces: Ni(2)Si/NiSi and NiSi/Si. In the peak, platinum was found to substitute for Ni in the NiSi phase. Very small amounts of Pt were also found in the Ni(2)Si phase close to the surface and at the NiSi/Si interface. PMID:19339118

  10. Atomic-scale redistribution of Pt during reactive diffusion in Ni (5% Pt)-Si contacts.

    PubMed

    Cojocaru-Mirédin, O; Cadel, E; Blavette, D; Mangelinck, D; Hoummada, K; Genevois, C; Deconihout, B

    2009-06-01

    The NiSi silicide that forms by reactive diffusion between Ni and Si active regions of nanotransistors is used nowadays as contacts in nanoelectronics because of its low resistivity. Pt is added to the Ni film in order to stabilise the NiSi phase against the formation of the high-resistivity NiSi(2) phase and agglomeration. In situ X-ray diffraction (XRD) experiments performed on material aged at 350 degrees C (under vacuum) showed the complete consumption of the Ni (5 at% Pt) phase, the regression of Ni(2)Si phase as well as the growth of the NiSi phase after 48 min. Pt distribution for this heat treatment has been analysed by laser-assisted tomographic atom probe (LATAP). An enrichment of platinum in the middle of the NiSi phase suggests that Pt is almost immobile during the growth of NiSi at the two interfaces: Ni(2)Si/NiSi and NiSi/Si. In the peak, platinum was found to substitute for Ni in the NiSi phase. Very small amounts of Pt were also found in the Ni(2)Si phase close to the surface and at the NiSi/Si interface.

  11. DFT calculations on atom-specific electronic properties of G/SiC(0001)

    NASA Astrophysics Data System (ADS)

    Kajihara, M.; Suzuki, T.; Shahed, S. M. F.; Komeda, T.; Minamitani, E.; Watanabe, S.

    2016-05-01

    We investigate the atom-specific interfacial electronic properties of the epitaxial graphene on Si-terminated SiC substrate using density functional theory (DFT) calculation with van der Waals interaction correction, focusing on the dependency of the local electronic state on the chemical environment. The band structure projected on the respective atomic orbitals of the carbon atoms in the buffer layer and uppermost Si atoms demonstrates that the dangling bonds of these atoms form band structures around the Fermi level. The contribution of each atom to the dangling bond states strongly depends on the chemical environment, i.e., the presence/absence of the interlayer Si-C covalent bond. This difference also affects the atom-specific local density of states of the top-layer graphene through its interaction with the substrate/buffer layer. We demonstrate that the bias voltage dependency of the scanning tunneling spectroscopy (STS) mapping image clearly reflects the presence of the dangling bonds of the buffer layer carbon or uppermost Si atom in the substrate, which would enable the detection of the buried dangling bond with an atomic spatial resolution via STS.

  12. Structural, electronic, and magnetic properties of heterofullerene C(58)Si with odd number of atoms and a near planar tetracoordinate Si atom.

    PubMed

    Liu, Feng-Ling; Jalbout, Abraham F

    2008-06-01

    Density functional calculations and minimization techniques have been employed to characterize the structural and electronic properties of [5,6]-heterofullerene-C(58)Si-C(2v). Since it has odd number of atoms and a near planar tetracoordinate Si atom on the skeleton of the cage, it has odd number of atoms assembling a cage and is a novel molecule. Vibrational frequencies of the molecule have been calculated at the B3LYP/6-31G* level of theory. The absence of imaginary vibrational frequency confirms that the molecule corresponds to a true minimum on the potential energy hypersurface. Sixteen (13)C nuclear magnetic resonance (NMR) spectral signals of C(58)Si are characterized, and its heat of formation was estimated in this work.

  13. Using Atom-Probe Tomography to Understand Zn O ∶Al /SiO 2/Si Schottky Diodes

    NASA Astrophysics Data System (ADS)

    Jaramillo, R.; Youssef, Amanda; Akey, Austin; Schoofs, Frank; Ramanathan, Shriram; Buonassisi, Tonio

    2016-09-01

    We use electronic transport and atom-probe tomography to study Zn O ∶Al /SiO 2/Si Schottky diodes on lightly doped n - and p -type Si. We vary the carrier concentration in the ZnO ∶Al films by 2 orders of magnitude, but the Schottky barrier height remains nearly constant. Atom-probe tomography shows that Al segregates to the interface, so that the ZnO ∶Al at the junction is likely to be metallic even when the bulk of the ZnO ∶Al film is semiconducting. We hypothesize that the observed Fermi-level pinning is connected to the insulator-metal transition in doped ZnO. This implies that tuning the band alignment at oxide/Si interfaces may be achieved by controlling the transition between localized and extended states in the oxide, thereby changing the orbital hybridization across the interface.

  14. Atom probe microscopy of three-dimensional distribution of silicon isotopes in {sup 28}Si/{sup 30}Si isotope superlattices with sub-nanometer spatial resolution

    SciTech Connect

    Shimizu, Yasuo; Kawamura, Yoko; Uematsu, Masashi; Itoh, Kohei M.; Tomita, Mitsuhiro; Sasaki, Mikio; Uchida, Hiroshi; Takahashi, Mamoru

    2009-10-01

    Laser-assisted atom probe microscopy of 2 nm period {sup 28}Si/{sup 30}Si isotope superlattices (SLs) is reported. Three-dimensional distributions of {sup 28}Si and {sup 30}Si stable isotopes are obtained with sub-nanometer spatial resolution. The depth resolution of the present atom probe analysis is much higher than that of secondary ion mass spectrometry (SIMS) even when SIMS is performed with a great care to reduce the artifact due to atomic mixing. Outlook of Si isotope SLs as ideal depth scales for SIMS and three-dimensional position standards for atom probe microscopy is discussed.

  15. Phosphorus doping of Si nanocrystals embedded in silicon oxynitride determined by atom probe tomography

    SciTech Connect

    Gnaser, Hubert Kopnarski, Michael; Gutsch, Sebastian; Hiller, Daniel; Zacharias, Margit; Wahl, Michael; Schiller, Rüdiger

    2014-01-21

    Silicon nanocrystals (SiNCs) embedded in a silicon oxide matrix were studied by 3D atom probe tomography (APT). The distribution of the SiNC diameter was found to have a mean value of 3.7 ± 0.8 nm. The elemental composition of these particles was determined by employing two different approaches: (i) The proximity histogram method and (ii) a cluster identification algorithm based on maximum-atom separations. Both approaches give very similar values in terms of the amount of P, O, and Si within the SiNCs: the mean atomic concentrations are c{sub P} = 0.77% ± 0.4%, c{sub O} = 12.3% ± 2.1%, and c{sub Si} = 85.3% ± 2.1%. A detailed cluster analysis implies that, on average, a 4.5-nm SiNC would contain around 30 P atoms, whereas a 2.0-nm SiNC would contain only around 3 P atoms. Radial concentration profiles obtained for these SiNCs indicate that the P content is inhomogeneous and possibly enhanced at the boundary as compared to the interior of the NCs. About 20% of the P atoms are found to be incorporated into the SiNCs, whereas roughly 30% are trapped within the interfacial layer (with a thickness of ∼ 0.8 nm); the remainder resides in the surrounding matrix. Cluster-size dependent P concentrations support the view of self-purification in the Si nanostructures.

  16. Interface Engineering for Atomic Layer Deposited Alumina Gate Dielectric on SiGe Substrates.

    PubMed

    Zhang, Liangliang; Guo, Yuzheng; Hassan, Vinayak Vishwanath; Tang, Kechao; Foad, Majeed A; Woicik, Joseph C; Pianetta, Piero; Robertson, John; McIntyre, Paul C

    2016-07-27

    Optimization of the interface between high-k dielectrics and SiGe substrates is a challenging topic due to the complexity arising from the coexistence of Si and Ge interfacial oxides. Defective high-k/SiGe interfaces limit future applications of SiGe as a channel material for electronic devices. In this paper, we identify the surface layer structure of as-received SiGe and Al2O3/SiGe structures based on soft and hard X-ray photoelectron spectroscopy. As-received SiGe substrates have native SiOx/GeOx surface layers, where the GeOx-rich layer is beneath a SiOx-rich surface. Silicon oxide regrows on the SiGe surface during Al2O3 atomic layer deposition, and both SiOx and GeOx regrow during forming gas anneal in the presence of a Pt gate metal. The resulting mixed SiOx-GeOx interface layer causes large interface trap densities (Dit) due to distorted Ge-O bonds across the interface. In contrast, we observe that oxygen-scavenging Al top gates decompose the underlying SiOx/GeOx, in a selective fashion, leaving an ultrathin SiOx interfacial layer that exhibits dramatically reduced Dit. PMID:27345195

  17. Oxidation studies on small atom doped TI*5*SI*3*

    SciTech Connect

    Thom, Andrew

    1995-01-01

    This report described the oxidation and oxidation resistance of Ti{sub 5}Si{sub 3}, along with a discussion on general material properties. Single crystal studies of Ti{sub 5}Si{sub 3}Z{sub x} are included.

  18. Structure of SiAu16: Can a silicon atom be stabilized in a gold cage?

    NASA Astrophysics Data System (ADS)

    Sun, Qiang; Wang, Qian; Chen, Gang; Jena, Puru

    2007-12-01

    Nanostructures of Au and Si as well as Au-Si hybrid structures are topics of great current interest from both scientific and technological points of view. Recent discovery of Au clusters having fullerenelike geometries and the possibility of endohedral complexes with Si atoms inside the Au cage opens new possibilities for designing Au-Si nanostructures. Using ab initio simulated annealing method we have examined the stability of Si -Au16 endohedral complex. Contrary to what we believed, we find that the endohedral configuration is metastable and the structure where Si atom binds to the exterior surface of the Au16 cage is the lowest energy structure. The bonding of Si to Au cluster mimics its behavior of that in bulk and liquid phase of Au. In addition, doping of Si in high concentration would cause fracture and embrittlement in gold nanostructures just as it does in the bulk phase. Covalent bonding between Au-Au and Au-Si is found to be a dominant feature in the stability of the Au-Si nanostructures. Our study provides insight that may be useful in fabricating hybrid Au-Si nanostructures for applications microelectronics, catalysis, biomedine, and jewelry industry.

  19. Growth mechanisms for Si epitaxy on O atomic layers: Impact of O-content and surface structure

    NASA Astrophysics Data System (ADS)

    Jayachandran, Suseendran; Billen, Arne; Douhard, Bastien; Conard, Thierry; Meersschaut, Johan; Moussa, Alain; Caymax, Matty; Bender, Hugo; Vandervorst, Wilfried; Heyns, Marc; Delabie, Annelies

    2016-10-01

    The epitaxial growth of Si layers on Si substrates in the presence of O atoms is generally considered a challenge, as O atoms degrade the epitaxial quality by generating defects. Here, we investigate the growth mechanisms for Si epitaxy on O atomic layers (ALs) with different O-contents and structures. O ALs are deposited by ozone (O3) or oxygen (O2) exposure on H-terminated Si at 50 °C and 300 °C respectively. Epitaxial Si is deposited by chemical vapor deposition using silane (SiH4) at 500 °C. After O3 exposure, the O atoms are uniformly distributed in Si-Si dimer/back bonds. This O layer still allows epitaxial seeding of Si. The epitaxial quality is enhanced by lowering the surface distortions due to O atoms and by decreasing the arrival rate of SiH4 reactants, allowing more time for surface diffusion. After O2 exposure, the O atoms are present in the form of SiOx clusters. Regions of hydrogen-terminated Si remain present between the SiOx clusters. The epitaxial seeding of Si in these structures is realized on H-Si regions, and an epitaxial layer grows by a lateral overgrowth mechanism. A breakdown in the epitaxial ordering occurs at a critical Si thickness, presumably by accumulation of surface roughness.

  20. Atomic configuration of irradiation-induced planar defects in 3C-SiC

    SciTech Connect

    Lin, Y. R.; Ho, C. Y.; Hsieh, C. Y.; Chang, M. T.; Lo, S. C.; Chen, F. R.; Kai, J. J.

    2014-03-24

    The atomic configuration of irradiation-induced planar defects in single crystal 3C-SiC at high irradiation temperatures was shown in this research. A spherical aberration corrected scanning transmission electron microscope provided images of individual silicon and carbon atoms by the annular bright-field (ABF) method. Two types of irradiation-induced planar defects were observed in the ABF images including the extrinsic stacking fault loop with two offset Si-C bilayers and the intrinsic stacking fault loop with one offset Si-C bilayer. The results are in good agreement with images simulated under identical conditions.

  1. Graphene on SiC(0001) inspected by dynamic atomic force microscopy at room temperature

    PubMed Central

    Telychko, Mykola; Berger, Jan; Majzik, Zsolt; Jelínek, Pavel

    2015-01-01

    Summary We investigated single-layer graphene on SiC(0001) by atomic force and tunneling current microscopy, to separate the topographic and electronic contributions from the overall landscape. The analysis revealed that the roughness evaluated from the atomic force maps is very low, in accord with theoretical simulations. We also observed that characteristic electron scattering effects on graphene edges and defects are not accompanied by any out-of-plane relaxations of carbon atoms. PMID:25977861

  2. Inhibitive formation of nanocavities by introduction of Si atoms in Ge nanocrystals produced by ion implantation

    SciTech Connect

    Cai, R. S.; Shang, L.; Liu, X. H.; Zhang, Y. J.; Wang, Y. Q. E-mail: barba@emt.inrs.ca; Ross, G. G.; Barba, D. E-mail: barba@emt.inrs.ca

    2014-05-28

    Germanium nanocrystals (Ge-nc) were successfully synthesized by co-implantation of Si and Ge ions into a SiO{sub 2} film thermally grown on (100) Si substrate and fused silica (pure SiO{sub 2}), respectively, followed by subsequent annealing at 1150 °C for 1 h. Transmission electron microscopy (TEM) examinations show that nanocavities only exist in the fused silica sample but not in the SiO{sub 2} film on a Si substrate. From the analysis of the high-resolution TEM images and electron energy-loss spectroscopy spectra, it is revealed that the absence of nanocavities in the SiO{sub 2} film/Si substrate is attributed to the presence of Si atoms inside the formed Ge-nc. Because the energy of Si-Ge bonds (301 kJ·mol{sup −1}) are greater than that of Ge-Ge bonds (264 kJ·mol{sup −1}), the introduction of the Si-Ge bonds inside the Ge-nc can inhibit the diffusion of Ge from the Ge-nc during the annealing process. However, for the fused silica sample, no crystalline Si-Ge bonds are detected within the Ge-nc, where strong Ge outdiffusion effects produce a great number of nanocavities. Our results can shed light on the formation mechanism of nanocavities and provide a good way to avoid nanocavities during the process of ion implantation.

  3. Atomic mechanisms governing the elastic limit and the incipient plasticity of bending Si nanowires.

    PubMed

    Zheng, Kun; Han, Xiaodong; Wang, Lihua; Zhang, Yuefei; Yue, Yonghai; Qin, Yan; Zhang, Xiaona; Zhang, Ze

    2009-06-01

    Individual single-crystalline Si nanowires (NWs) were bent by forming loops or arcs with different radius. Positional-resolved atomic level strain distribution (PRALSD) along both of the radial and axial directions were calculated and mapped directly from the atomic-resolution strained high-resolution electron microscopy (HREM) images of the bent Si NWs. For the first time, the neutral-strain axis shifted from the compressive zone to the tensile region was directly demonstrated from the PRALSD along the radial direction. Bending-induced ripple-buckling of the bent Si NW was observed and a significant strain variation along the bending axial direction in the compressive region was revealed. The tensile surface atomic steps and the compressive buckling are the physical origin of the asymmetric tensile-compressive properties of postelastic instabilities and the incipient plasticity. Both of the tensile surface atomic-steps and the compressive buckling initiated versatile ductile plastic dislocation events.

  4. Comparison of thermal compatibility between atomized and comminuted U{sub 3}Si dispersion fuels

    SciTech Connect

    Ryu, Woo-Seog; Park, Jong-Man; Kim, Chang-Kyu; Kuk, II-Hyun

    1997-08-01

    Thermal compatibility of atomized U{sub 3}Si dispersion fuels were evaluated up to 2600 hours in the temperature range from 250 to 500{degrees}C, and compared with that of comminuted U{sub 3}Si. Atomized U{sub 3}Si showed better performance in terms of volume expansion of fuel meats. The reaction zone of U{sub 3}Si and Al occurred along the grain boundaries and deformation bands in U{sub 3}Si particles. Pores around fuel particles appeared at high temperature or after long-term annealing tests to remain diffusion paths over the trench of the pores. The constraint effects of cladding on fuel rod suppressed the fuel meat, and reduced the volume expansion.

  5. 1. EXTERIOR, SIDE OF PICKLE BARREL RESTAURANT AND ADJOINING STORE ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    1. EXTERIOR, SIDE OF PICKLE BARREL RESTAURANT AND ADJOINING STORE - Silverton Historic District, East Thirteenth & Green Streets (Commercial Building), East Thirteenh & Green Streets, Silverton, San Juan County, CO

  6. Geophysical Signatures of Adjoining Lithospheric Domains

    NASA Astrophysics Data System (ADS)

    Gradmann, S.; Kaiser, J.

    2014-12-01

    Lithospheres of different age have distinctly different characteristics regarding their composition, thermal and density structure. Major differences exist between cratons and the Phanerozoic domains and mobile belts. We here investigate how the lateral transition from one lithospheric domain to another is reflected in the geophysical signatures, the seismic velocities, gravity, topography and geoid. We combine geophysical-petrological forward modeling with a comparison to worldwide occurrences of adjoining lithospheric domains. Three distinctly different mantle types (Archean, Proterozoic, Phanerozoic) are used to calculate the geophysical signatures of a range of possible lateral transition zones. The mantle types are characterized by their different elemental composition, from which stable mineral phases and bulk physical properties are derived. Usually, older SCLM (sub-lithospheric mantle) is more depleted in heavier minerals and thereby lighter, but this effect is mainly counterbalanced by the increased density caused by long-term thermal cooling. At the edges of cratons, changes in the thermal structure affect this balance. A range of models is tested for the effects of lateral variations in the crustal and SCLM structure (thickness, smoothness of thickness changes) and mantle compositions. Abrupt changes in composition and lithosphere thickness generally cause distinct topographic lows or ridges. In the real world, these may be offset by respective adjustments in Moho depth, crustal structure or sediment infill. Gradual variations in lithosphere thickness, however, only show minor geophysical signatures. A possible expression of adjoining lithospheric domains is the Scandinavian Mountain Belt in Norway at the edge of Proterozoic Baltica. Although many of the present-day topographic features are unlikely to have existed since the Precambrian, the evolution of the cratons (rejuvenation of the craton edges) may have assisted in shaping the present

  7. Influence of helium atoms on the shear behavior of the fiber/matrix interphase of SiC/SiC composite

    NASA Astrophysics Data System (ADS)

    Jin, Enze; Du, Shiyu; Li, Mian; Liu, Chen; He, Shihong; He, Jian; He, Heming

    2016-10-01

    Silicon carbide has many attractive properties and the SiC/SiC composite has been considered as a promising candidate for nuclear structural materials. Up to now, a computational investigation on the properties of SiC/SiC composite varying in the presence of nuclear fission products is still missing. In this work, the influence of He atoms on the shear behavior of the SiC/SiC interphase is investigated via Molecular Dynamics simulation following our recent paper. Calculations are carried out on three dimensional models of graphite-like PyC/SiC interphase and amorphous PyC/SiC interphase with He atoms in different regions (the SiC region, the interface region and the PyC region). In the graphite-like PyC/SiC interphase, He atoms in the SiC region have little influence on the shear strength of the material, while both the shear strength and friction strength may be enhanced when they are in the PyC region. Low concentration of He atoms in the interface region of the graphite-like PyC/SiC interphase increases the shear strength, while there is a reduction of shear strength when the He concentration is high due to the switch of sliding plane. In the amorphous PyC/SiC interphase, He atoms can cause the reduction of the shear strength regardless of the regions that He atoms are located. The presence of He atoms may significantly alter the structure of SiC/SiC in the interface region. The influence of He atoms in the interface region is the most significant, leading to evident shear strength reduction of the amorphous PyC/SiC interphase with increasing He concentration. The behaviors of the interphases at different temperatures are studied as well. The dependence of the shear strengths of the two types of interphases on temperatures is studied as well. For the graphite-like PyC/SiC interphase, it is found strongly related to the regions He atoms are located. Combining these results with our previous study on pure SiC/SiC system, we expect this work may provide new insight

  8. Atomic probe microscopy of 3C SiC films grown on 6H SiC substrates

    NASA Technical Reports Server (NTRS)

    Steckl, A. J.; Roth, M. D.; Powell, J. A.; Larkin, D. J.

    1993-01-01

    The surface of 3C SiC films grown on 6H SiC substrates has been studied by atomic probe microscopy in air. Atomic-scale images of the 3C SiC surface have been obtained by STM which confirm the 111 line type orientation of the cubic 3C layer grown on the 0001 plane type surface of the hexagonal 6H substrate. The nearest-neighbor atomic spacing for the 3C layer has been measured to be 3.29 +/- 0.2 A, which is within 7 percent of the bulk value. Shallow terraces in the 3C layer have been observed by STM to separate regions of very smooth growth in the vicinity of the 3C nucleation point from considerably rougher 3C surface regions. These terraces are oriented at right angles to the growth direction. Atomic force microscopy has been used to study etch pits present on the 6H substrate due to high temperature HCl cleaning prior to CVD growth of the 3C layer. The etch pits have hexagonal symmetry and vary in depth from 50 nm to 1 micron.

  9. Thermal compatibility studies of U 3Si 2 dispersion fuels prepared with centrifugally atomized powder

    NASA Astrophysics Data System (ADS)

    Kim, Ki-Hwan; Park, Jong-Man; Kim, Chang-Kyu; Hofman, Gerard L.; Paik, Kyung-Wook

    The interaction between atomized U 3Si 2 and aluminum in dispersion fuel samples has been characterized and compared with that of comminuted U 3Si 2. Fuel samples with atomized powder showed a smaller volume increase compared to those with the comminuted powder, irrespective of heat treatment, and volume fraction of U 3Si 2 powder. The possible reasons for this seem to be as follows: (1) the smaller specific surface area of the atomized spherical powder compared to the irregular comminuted powder translating in a smaller U 3Si 2-Al interface area for the former affecting what appears to be a diffusion-controlled interaction process, (2) the atomized fuel samples also contain lower fraction of as-fabricated porosity than the comminuted fuel samples, which may enhance the restraint force in the swelling fuel meat, (3) the comminuted powder particles have distinctive aluminum penetration paths in the form of deformation zones that originated from the comminution process. There appear to be two pronounced penetration paths of aluminum into atomized U 3Si 2 powder; (1) through the phase interface, leaving a central unreacted island, (2) along grain boundaries, leaving several unreacted islands.

  10. Surfactant role of Ag atoms in the growth of Si layers on Si(111)√3×√3-Ag substrates

    SciTech Connect

    Yamagami, Tsuyoshi; Sone, Junki; Nakatsuji, Kan; Hirayama, Hiroyuki

    2014-10-13

    The growth of Si layers on Si(111)√3×√3-Ag substrates was studied for coverages of up to a few mono-layers. Atomically flat islands were observed to nucleate in the growth at 570 K. The top surfaces of the islands were covered in Ag atoms and exhibited a √3×√3 reconstruction with the same surface state dispersions as Si(111)√3×√3-Ag substrates. These results indicate that the Ag atoms on the substrate always hop up to the top of the Si layers.

  11. Damage effects of {ion}/{atom} beam milling on MNOS (Al/Si 3N 4/SiO 2/Si) capacitors

    NASA Astrophysics Data System (ADS)

    Bangert, U.; Belson, J.; Wilson, I. H.

    1984-02-01

    Low energy argon ion and atom beams produced by saddle field sources have been used to study changes in CVD Si 3N 4/SiO 2/Si structures after bombardment of the bare nitride at a particle energy of 2.9 keV. Interface state densities Nst and flatband voltages VFB were extracted from high frequency (1.3 MHz) and quasi-static C- V curves. Bombardment was found to induce an increase in Nst and positive and negative charge storage associated with the nitride (or the nitride/oxide interface). The effect was more pronounced under ion bombardment. On the supposition that displacement damage is similar for ion and atom bombardments the differences in charge storage are interpreted in terms of enhanced trapping under the field associated with ion bombardment.

  12. Plasma enhanced atomic layer deposition of SiN{sub x}:H and SiO{sub 2}

    SciTech Connect

    King, Sean W.

    2011-07-15

    As the nanoelectronics industry looks to transition to both three dimensional transistor and interconnect technologies at the <22 nm node, highly conformal dielectric coatings with precise thickness control are increasingly being demanded. Plasma enhanced chemical vapor deposition (PECVD) currently fills this role for most applications requiring low temperature processing but does not always meet step coverage and thickness precision requirements. The authors present results for a hybrid technique, plasma enhanced atomic layer deposition (PEALD), which utilizes typical PECVD process gases and tooling while delivering improved topography coverage and thickness control. Specifically, the authors show that alternating SiH{sub 4} gas/N{sub 2} plasma exposures applied in an atomic layer deposition sequence can be used to deposit SiN{sub x}:H films in a self-limiting fashion with improved conformality and superior performance as a moisture barrier. PEALD of SiO{sub 2} using alternating SiH{sub 4} and CO{sub 2} plasma exposures is further demonstrated.

  13. Recrystallization of atomically balanced amorphous pockets in Si: A source of point defects

    SciTech Connect

    Marques, Luis A.; Pelaz, Lourdes; Lopez, Pedro; Santos, Ivan; Aboy, Maria

    2007-10-15

    We use classical molecular dynamics simulation techniques to study the regrowth behavior of amorphous pockets in Si. We demonstrate that crystallization depends on the morphology of the pocket-crystal interface. Although our simulated amorphous pockets had not any excess nor deficit of atoms with respect to perfect crystal, after regrowth we found residual defects. Most of them are single Si interstitials and vacancies, but also larger defects have been encountered. We have determined their atomic structures and calculated their formation energies. These complexes are more stable than amorphous pockets, and may trigger the formation of extended defects or favor damage accumulation.

  14. Bonding Configurations and Collective Patterns of Ge Atoms Adsorbed on Si(111)-(7×7)

    SciTech Connect

    Wang, Y.; Gao, H.; Guo, H. M.; Wang, Sanwu; Pantelides, Sokrates T

    2005-01-01

    We report scanning tunneling microscopy observations of Ge deposited on the Si(111)-(7 x 7) surface for a sequence of submonolayer coverages. We demonstrate that Ge atoms replace so-called Si adatoms. Initially, the replacements are random, but distinct patterns emerge and evolve with increasing coverage, until small islands begin to form. Corner adatom sites in the faulted half unit cells are preferred. First-principles density functional calculations find that adatom substitution competes energetically with a high-coordination bridge site, but atoms occupying the latter sites are highly mobile. Thus, the observed structures are indeed more thermodynamically stable.

  15. Effect of annealing on atomic ordering of amorphous ZrTaTiNbSi alloy

    NASA Astrophysics Data System (ADS)

    Yang, Tsung-Han; Huang, Rong-Tang; Wu, Cheng-An; Chen, Fu-Rong; Gan, Jon-Yiew; Yeh, Jien-Wei; Narayan, Jagdish

    2009-12-01

    In this letter, we have reported on initial stages of atomic ordering in ZrTaTiNbSi amorphous films during annealing. The atomic ordering and structure evolution were studied in Zr17Ta16Ti19Nb22Si26 amorphous films as a function of annealing temperature in the temperature range from 473 to 1173 K. Up to annealing temperature of 1173 K, the films retained amorphous structure, but the degree of disorder is increased with the increase in temperature. The formation of Si-M covalent bonds, which contributed to the local atomic arrangement, occurred in the initial stages of ordering. The bonding reactions between Si and other metal species explain the anomalous structural changes which were observed in x-ray diffraction and transmission electron microscopy. We discuss the stages of phase transformation for amorphous films as a function of annealing temperature. From these results, we propose that annealing leads to formation of random Si-M4 tetrahedron, and two observed rings, a first and second in the electron diffraction patterns compared to M-M and Si-M bond length, respectively.

  16. Multistep atomic reaction enhanced by an atomic force microscope probe on Si(111) and Ge(111) surfaces

    NASA Astrophysics Data System (ADS)

    Enkhtaivan, Batnyam; Oshiyama, Atsushi

    2016-08-01

    We present first-principles total-energy electronic-structure calculations that provide the microscopic mechanism of the adatom interchange reaction on the Sn- and Pb-covered Ge(111)-(2 ×8 ) and the Sb-covered Si(111)-(7 ×7 ) surfaces with and without the tip of the atomic force microscope (AFM). We find that, without the presence of the AFM tip on the Ge surface, the adatom interchange occurs through the migration of the adatom, the spontaneous formation of the dimer structures of the two adatoms, the dimer-dimer structural transitions that induce the exchange of the positions of the two adatoms, and then the backward migration of the adatom. We also find that the dimer structure is unfeasible at room temperature on the Si surface and the adatom interchange are hereby unlikely. With the presence of the tip, we find that the reaction pathways are essentially the same for the Ge surface but that the energy barriers of the migration and the exchange processes are substantially reduced by the AFM tip. We further find that the AFM tip induces the spontaneous formation of the dimer structure even on the Si surface, hereby opening a channel of the interchange of the adatoms. Our calculations show that the bond formation between the AFM tip atom and the surface adatom is essential for the atom manipulation using the AFM tip.

  17. Exposure of epitaxial graphene on SiC(0001) to atomic hydrogen.

    PubMed

    Guisinger, Nathan P; Rutter, Gregory M; Crain, Jason N; First, Phillip N; Stroscio, Joseph A

    2009-04-01

    Graphene films on SiC exhibit coherent transport properties that suggest the potential for novel carbon-based nanoelectronics applications. Recent studies suggest that the role of the interface between single layer graphene and silicon-terminated SiC can strongly influence the electronic properties of the graphene overlayer. In this study, we have exposed the graphitized SiC to atomic hydrogen in an effort to passivate dangling bonds at the interface, while investigating the results utilizing room temperature scanning tunneling microscopy.

  18. Protection of Diamond-like Carbon Films from Energetic Atomic Oxygen Degradation Through Si-doping Technology

    SciTech Connect

    Yokota, Kumiko; Tagawa, Masahito; Kitamura, Akira; Matsumoto, Koji; Yoshigoe, Akitaka; Teraoka, Yuden; Fontaine, Julien; Belin, Michel

    2009-01-05

    The effect of hyperthermal atomic oxygen (AO) exposure on the surface properties of Si-doped diamond-like carbon (DLC) was investigated. Two types of DLC were tested that contain approximately 10 at% and 20 at% of Si atoms. Surface analytical results of high-resolution x-ray photoelectron spectroscopy using synchrotron radiation (synchrotron radiation photoemission spectroscopy; SR-PES) as well as Rutherford backscattering spectroscopy (RBS) have been used for characterization of the AO-exposed Si-doped DLC. It was identified by SR-PES that a SiO{sub 2} layer was formed by the hyperthermal AO exposure at the Si-doped DLC surface. RBS data indicates that AO exposure leads to severe thickness loss on the undopedd DLC. In contrast, a SiO{sub 2} layer formed by the hyperthermal atomic oxygen reaction of Si-doped DLC protects the DLC underneath the SiO{sub 2} layer.

  19. Elimination of interface states of Co2MnSi/MgO/Co2MnSi magnetic tunneling junction by inserting an Al atomic layer

    NASA Astrophysics Data System (ADS)

    Yu, H. L.; Yang, G. W.

    2011-01-01

    Aiming at improvement performance of Co2MnSi/MgO/Co2MnSi magnetic tunneling junction (MTJ), we have studied interface behaviors of Co2MnSi/MgO by inserting an Al atomic layer between Heusler alloy and barrier, i.e., CoCo/Al/O, MnSi/Al/O, MnMn/Al/O and SiSi/Al/O four interfaces. It was found that CoCo/Al/O is stable and half-metallic, meaning interface states can be eliminated in this system. Hybridization and repulsion of transition-metal d and p states of sp atoms at interface and electrons transfer between interfacial atoms were suggested to be responsible for interface states elimination. These findings open a way to eliminate the interface states in MTJ.

  20. 1. Building 9 west elevation along Crawford Street. Adjoining Building ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    1. Building 9 west elevation along Crawford Street. Adjoining Building 10 on right. View looking SEE. - John & James Dobson Carpet Mill (West Parcel), Building No. 9, 4041-4055 Ridge Avenue, Philadelphia, Philadelphia County, PA

  1. The atomic arrangement of iimoriite-(Y), Y2(SiO4)(CO3)

    USGS Publications Warehouse

    Hughes, J.M.; Foord, E.E.; Jai-Nhuknan, J.; Bell, J.M.

    1996-01-01

    Iimoriite-(Y) from Bokan Mountain, Prince of Wales Island, Alaska has been studied using single-crystal X-ray-diffraction techniques. The mineral, ideally Y2(SiO4)(CO3), crystallizes in space group P1, with a 6.5495(13), b 6.6291(14), c 6.4395(11)A??, ?? 116.364(15), ?? 92.556(15) and ?? 95.506(17)??. The atomic arrangement has been solved and refined to an R value of 0.019. The arrangement of atoms consists of alternating (011) slabs of orthosilicate groups and carbonate groups, with no sharing of oxygen atoms between anionic complexes in adjacent slabs. Y1 atoms separate adjacent tetrahedra along [100] within the orthosilicate slab, and Y2 atoms separate adjacent carbonate groups along [100] within the carbonate slab. Adjacent orthosilicate and carbonate slabs are linked in (100) by bonding Y atoms from each slab to oxygen atoms of adjacent slabs, in the form of YO8 polyhedra. The Y1 atoms exist in Y12O14 dimers in the orthosilicate slab, and the Y2 atoms exist in continuous [011] ribbons of edge-sharing Y2O8 polyhedra in the carbonate slab.

  2. ATOMIC AND MOLECULAR PHYSICS: First Principles Simulation of Molecular Oxygen Adsorption on SiC Nanotubes

    NASA Astrophysics Data System (ADS)

    Ganji, M. D.; Ahaz, B.

    2010-04-01

    We study the binding of molecular oxygen to a (5, 0) single walled SiC nanotube, by means of density functional calculations. The center of a hexagon of silicon and carbon atoms in sites on SiCNT surfaces is the most stable adsorption site for O2 molecule, with a binding energy of -38.22 eV and an average Si-O binding distance of 1.698 Å. We have also tested the stability of the O2-adsorbed SiCNT/CNT with ab initio molecular dynamics simulation which have been carried out at room temperature. Furthermore, the adsorption of O2 on the single walled carbon nanotubes has been investigated. Our first-principles calculations predict that the O2 adsorptive capability of silicon carbide nanotubes is much better than that of carbon nanotubes. This might have potential for gas detection and energy storage.

  3. Epitaxial growth of zinc oxide by the method of atomic layer deposition on SiC/Si substrates

    NASA Astrophysics Data System (ADS)

    Kukushkin, S. A.; Osipov, A. V.; Romanychev, A. I.

    2016-07-01

    For the first time, zinc oxide epitaxial films on silicon were grown by the method of atomic layer deposition at a temperature T = 250°C. In order to avoid a chemical reaction between silicon and zinc oxide (at the growth temperature, the rate constant of the reaction is of the order of 1022), a high-quality silicon carbide buffer layer with a thickness of ~50 nm was preliminarily synthesized by the chemical substitution of atoms on the silicon surface. The zinc oxide films were grown on n- and p-type Si(100) wafers. The ellipsometric, Raman, electron diffraction, and trace element analyses showed that the ZnO films are epitaxial.

  4. Si-rich W silicide films composed of W-atom-encapsulated Si clusters deposited using gas-phase reactions of WF6 with SiH4

    NASA Astrophysics Data System (ADS)

    Okada, Naoya; Uchida, Noriyuki; Kanayama, Toshihiko

    2016-02-01

    We formed Si-rich W silicide films composed of Sin clusters, each of which encapsulates a W atom (WSin clusters with 8 < n ≤ ˜ 12), by using a gas-phase reaction between WF6 and SiH4 in a hot-wall reactor. The hydrogenated WSinHx clusters with reduced F concentration were synthesized in a heated gas phase and subsequently deposited on a substrate heated to 350-420 °C, where they dehydrogenated and coalesced into the film. Under a gas pressure of SiH4 high enough for the WSinHx reactant to collide a sufficient number of times with SiH4 molecules before reaching the substrate, the resulting film was composed of WSin clusters with a uniform n, which was determined by the gas temperature. The formed films were amorphous semiconductors with an optical gap of ˜0.8-1.5 eV and an electrical mobility gap of ˜0.05-0.12 eV, both of which increased as n increased from 8 to 12. We attribute this dependence to the reduction of randomness in the Si network as n increased, which decreased the densities of band tail states and localized states.

  5. Microstructure of as-fabricated UMo/Al(Si) plates prepared with ground and atomized powder

    NASA Astrophysics Data System (ADS)

    Jungwirth, R.; Palancher, H.; Bonnin, A.; Bertrand-Drira, C.; Borca, C.; Honkimäki, V.; Jarousse, C.; Stepnik, B.; Park, S.-H.; Iltis, X.; Schmahl, W. W.; Petry, W.

    2013-07-01

    UMo-Al based fuel plates prepared with ground U8wt%Mo, ground U8wt%MoX (X = 1 wt%Pt, 1 wt%Ti, 1.5 wt%Nb or 3 wt%Nb) and atomized U7wt%Mo have been examined. The first finding is that that during the fuel plate production the metastable γ-UMo phases partly decomposed into two different γ-UMo phases, U2Mo and α'-U in ground powder or α″-U in atomized powder. Alloying small amounts of a third element to the UMo had no measurable effect on the stability of the γ-UMo phase. Second, the addition of some Si inside the Al matrix and the presence of oxide layers in ground and atomized samples is studied. In the case with at least 2 wt%Si inside the matrix a Silicon rich layer (SiRL) forms at the interface between the UMo and the Al during the fuel plate production. The SiRL forms more easily when an Al-Si alloy matrix - which is characterized by Si precipitates with a diameter ⩽1 μm - is used than when an Al-Si mixed powder matrix - which is characterized by Si particles with some μm diameter - is used. The presence of an oxide layer on the surface of the UMo particles hinders the formation of the SiRL. Addition of some Si into the Al matrix [7-11]. Application of a protective barrier at the UMo/Al interface by oxidizing the UMo powder [7,12]. Increase of the Mo content or use of UMo alloys with ternary element addition X (e.g. X = Nb, Ti, Pt) to stabilize the γ-UMo with respect to α-U or to control the UMo-Al interaction layer kinetics [9,12-24]. Use of ground UMo powder instead of atomized UMo powder [10,25] The points 1-3 are to limit the formation of the undesired UMo/Al layer. Especially the addition of Si into the matrix has been suggested [3,7,8,10,11,26,27]. It has been often mentioned that Silicon is efficient in reducing the Uranium-Aluminum diffusion kinetics since Si shows a higher chemical affinity to U than Al to U. Si suppresses the formation of brittle UAl4 which causes a huge swelling during the irradiation. Furthermore it enhances the

  6. Hydrogen Gas Sensors Fabricated on Atomically Flat 4H-SiC Webbed Cantilevers

    NASA Technical Reports Server (NTRS)

    Neudeck, Philip G.; Spry, David J.; Trunek, Andrew J.; Evans, Laura J.; Chen, Liang-Yu; Hunter, Gary W.; Androjna, Drago

    2007-01-01

    This paper reports on initial results from the first device tested of a "second generation" Pt-SiC Schottky diode hydrogen gas sensor that: 1) resides on the top of atomically flat 4H-SiC webbed cantilevers, 2) has integrated heater resistor, and 3) is bonded and packaged. With proper selection of heater resistor and sensor diode biases, rapid detection of H2 down to concentrations of 20 ppm was achieved. A stable sensor current gain of 125 +/- 11 standard deviation was demonstrated during 250 hours of cyclic test exposures to 0.5% H2 and N2/air.

  7. Rapid Fabrication of Lightweight SiC Optics using Reactive Atom Plasma (RAP) Processing

    NASA Technical Reports Server (NTRS)

    Fiske, Peter S.

    2006-01-01

    Reactive Atom Plasma (RAP) processing is a non-contact, plasma-based processing technology that can be used to generate damage-free optical surfaces. We have developed tools and processes using RAP that allow us to shape extremely lightweight mirror Surfaces made from extremely hard-to-machine materials (e.g. SiC). We will describe our latest results using RAP in combination with other technologies to produce finished lightweight SiC mirrors and also discuss applications for RAP in the rapid fabrication of mirror segments for reflective and grazing incidence telescopes.

  8. Atomic Force Microscopy and Infrared Spectroscopy Studies of Hydrogen Baked Si Surfaces

    NASA Astrophysics Data System (ADS)

    Vatel, Olivier; Verhaverbeke, Steven; Bender, Hugo; Caymax, Matty; Chollet, Frederic; Vermeire, Bert; Mertens, Paul; André, Elie; Heyns, Marc

    1993-10-01

    A H2 pre-bake at temperatures over 1050°C is typically used prior to Si epitaxial growth. In this study surface microroughness probed with tapping mode Atomic Force Microscopy (AFM) is correlated with multiple internal reflection infrared spectroscopy measurements for the different steps involved before epitaxy. A novel sample preparation technique was used for the multiple internal reflection set-up. A strong correlation was found between the presence of surface terraces and the IR double monohydride peaks for H2 annealed Si surfaces. We therefore put forward that the terraces are due to the H2 pre-bake step. These terraces remain after epitaxial deposition.

  9. Restoring the lattice of Si-based atom probe reconstructions for enhanced information on dopant positioning.

    PubMed

    Breen, Andrew J; Moody, Michael P; Ceguerra, Anna V; Gault, Baptiste; Araullo-Peters, Vicente J; Ringer, Simon P

    2015-12-01

    The following manuscript presents a novel approach for creating lattice based models of Sb-doped Si directly from atom probe reconstructions for the purposes of improving information on dopant positioning and directly informing quantum mechanics based materials modeling approaches. Sophisticated crystallographic analysis techniques are used to detect latent crystal structure within the atom probe reconstructions with unprecedented accuracy. A distortion correction algorithm is then developed to precisely calibrate the detected crystal structure to the theoretically known diamond cubic lattice. The reconstructed atoms are then positioned on their most likely lattice positions. Simulations are then used to determine the accuracy of such an approach and show that improvements to short-range order measurements are possible for noise levels and detector efficiencies comparable with experimentally collected atom probe data. PMID:26190007

  10. Restoring the lattice of Si-based atom probe reconstructions for enhanced information on dopant positioning.

    PubMed

    Breen, Andrew J; Moody, Michael P; Ceguerra, Anna V; Gault, Baptiste; Araullo-Peters, Vicente J; Ringer, Simon P

    2015-12-01

    The following manuscript presents a novel approach for creating lattice based models of Sb-doped Si directly from atom probe reconstructions for the purposes of improving information on dopant positioning and directly informing quantum mechanics based materials modeling approaches. Sophisticated crystallographic analysis techniques are used to detect latent crystal structure within the atom probe reconstructions with unprecedented accuracy. A distortion correction algorithm is then developed to precisely calibrate the detected crystal structure to the theoretically known diamond cubic lattice. The reconstructed atoms are then positioned on their most likely lattice positions. Simulations are then used to determine the accuracy of such an approach and show that improvements to short-range order measurements are possible for noise levels and detector efficiencies comparable with experimentally collected atom probe data.

  11. Coordination-resolved local bond contraction and electron binding-energy entrapment of Si atomic clusters and solid skins

    SciTech Connect

    Bo, Maolin; Huang, Yongli; Zhang, Ting; Wang, Yan E-mail: ecqsun@ntu.edu.sg; Zhang, Xi; Li, Can; Sun, Chang Q. E-mail: ecqsun@ntu.edu.sg

    2014-04-14

    Consistency between x-ray photoelectron spectroscopy measurements and density-function theory calculations confirms our bond order-length-strength notation-incorporated tight-binding theory predictions on the quantum entrapment of Si solid skin and atomic clusters. It has been revealed that bond-order deficiency shortens and strengthens the Si-Si bond, which results in the local densification and quantum entrapment of the core and valence electrons. Unifying Si clusters and Si(001) and (111) skins, this mechanism has led to quantification of the 2p binding energy of 96.089 eV for an isolated Si atom, and their bulk shifts of 2.461 eV. Findings evidence the significance of atomic undercoordination that is of great importance to device performance.

  12. Spectroscopic evidence for spin-polarized silicon atoms on Si(553)-Au

    SciTech Connect

    Snijders, Paul C; Johnson, P.S.; Guisinger, Nathan; Erwin, S. C.; Himpsel, F.J.

    2012-01-01

    The stepped Si(553)-Au surface undergoes a $1\\times3$ reconstruction at low temperature which has recently been interpreted theoretically as the $\\times3$ ordering of spin-polarized silicon atoms along a step edge in each surface unit cell. This predicted magnetic ground state has a clear spectroscopic signature---a silicon step-edge state at $0.5$ eV above the Fermi level---that arises from strong exchange splitting and hence would not occur without spin polarization. Here we report spatially resolved scanning tunneling spectroscopy data for Si(553)-Au that reveal key differences in the unoccupied step-edge density of states between room temperature and $40$ K. At low temperature we find an unoccupied state at 0.55 eV above every third step-edge silicon atom, in excellent agreement with the spin-polarized ground state predicted theoretically.

  13. One-dimensional Mn atom chains templated on a Si(001) surface

    NASA Astrophysics Data System (ADS)

    Köster, Sigrun A.; Owen, James H. G.; Bianco, François; Sena, Alex M. P.; Bowler, David R.; Renner, Christoph

    2011-03-01

    Single-atom chains on a wide gap substrate are a very attractive embodiment of a truly one-dimensional system to explore the remarkable physical properties emerging in such low dimensions. We present self-assembled single-atom Mn chains on a Si(001) surface with Bi nanolines, which serve to increase greatly the average length of the Mn chains. They grow perpendicular to the Si(001) dimer rows, at densities which can be adjusted by means of the growth parameter. High resolution scanning tunneling microscopy (STM) micrographs are in perfect agreement with density functional theory (DFT), providing detailed insight into the chain structure. We further discuss low temperature STM spectroscopy and spin dependent DFT modeling suggesting Mn-chains are indeed a suitable candidate to observe electronic and magnetic properties in one-dimension experimentally. This work was supported by the MaNEP research program via the swiss national science foundation (SNF).

  14. Atomic and electronic structures of the N substitutional impurity in Si

    NASA Astrophysics Data System (ADS)

    Saito, Mineo; Miyamoto, Yoshiyuki

    1997-10-01

    A first-principles calculation based on the local-density approximation and supercell model is performed for the N substitutional impurity in Si. Good agreement between theory and electron spin resonance (ESR) experiment is obtained: the stable atomic geometry is found to have the C3v symmetry as indicated by ESR studies; the calculated energy difference between C3v and Td is less than 0.1 eV, while the experimental value is 0.073 eV; the calculated highest occupied level mainly consists of the Si dangling bond. The C3v structures for P and As impurities are found to be unstable for the neutral and negative charge states. The reason for the difference between the N and other group-V atoms is discussed.

  15. Electrical properties of amorphous and epitaxial Si-rich silicide films composed of W-atom-encapsulated Si clusters

    NASA Astrophysics Data System (ADS)

    Okada, Naoya; Uchida, Noriyuki; Kanayama, Toshihiko

    2015-03-01

    We investigated the electrical properties and derived the energy band structures of amorphous Si-rich W silicide (a-WSin) films and approximately 1-nm-thick crystalline WSin epitaxial films (e-WSin) on Si (100) substrates with composition n = 8-10, both composed of Sin clusters each of which encapsulates a W atom (WSin clusters). The effect of annealing in the temperature range of 300-500 °C was also investigated. The Hall measurements at room temperature revealed that a-WSin is a nearly intrinsic semiconductor, whereas e-WSin is an n-type semiconductor with electron mobility of ˜8 cm2/V s and high sheet electron density of ˜7 × 1012 cm-2. According to the temperature dependence of the electrical properties, a-WSin has a mobility gap of ˜0.1 eV and mid gap states in the region of 1019 cm-3 eV-1 in an optical gap of ˜0.6 eV with considerable band tail states; e-WSin has a donor level of ˜0.1 eV with sheet density in the region of 1012 cm-2 in a band gap of ˜0.3 eV. These semiconducting band structures are primarily attributed to the open band-gap properties of the constituting WSin cluster. In a-WSin, the random network of the clusters generates the band tail states, and the formation of Si dangling bonds results in the generation of mid gap states; in e-WSin, the original cluster structure is highly distorted to accommodate the Si lattice, resulting in the formation of intrinsic defects responsible for the donor level.

  16. Conducting atomic force microscopy studies of nanoscale cobalt silicide Schottky barriers on Si(111) and Si(100)

    NASA Astrophysics Data System (ADS)

    Tedesco, J. L.; Rowe, J. E.; Nemanich, R. J.

    2009-04-01

    Cobalt silicide (CoSi2) islands have been formed by the deposition of thin films (˜0.1-0.3 nm) of cobalt on clean Si(111) and Si(100) substrates in ultrahigh vacuum (UHV) followed by annealing to ˜880 °C. Conducting atomic force microscopy has been performed on these islands to characterize and measure their current-voltage (I-V) characteristics. Current-voltage curves were analyzed using standard thermionic emission theory to obtain the Schottky barrier heights and ideality factors between the silicide islands and the silicon substrates. Current-voltage measurements were performed ex situ for one set of samples (termed "passivated surfaces") where the silicon surface surrounding the islands was passivated with a native oxide. Other samples (termed "clean surfaces") remained in UHV, while I-V curves were recorded. By comparing the barrier heights and ideality factors for islands on passivated surfaces and clean surfaces, the effects of the nonpassivated surfaces on conduction have been studied. The barrier heights measured from CoSi2 islands on clean surfaces are found to be ˜0.2-0.3 eV below barrier heights measured from similar islands on passivated surfaces. The main cause of the reduced Schottky barrier in the clean surface samples is attributed to Fermi level pinning by nonpassivated surface states of the clean silicon surface. However, the measured barrier heights of the islands are equivalent on both clean Si(111) and Si(100) surfaces, suggesting that the nonpassivated surface is influenced by cobalt impurities. Furthermore, the barrier heights of islands on the clean surfaces are lower than what can be explained by Fermi level pinning alone, suggesting the presence of additional reductions in the Schottky barrier heights. These variations are greater than what can be attributed to experimental error, and the additional barrier height lowering is primarily attributed to spreading resistance effects. Schottky barrier inhomogeneity is also identified as a

  17. Electrical behavior of atomic layer deposited high quality SiO{sub 2} gate dielectric

    SciTech Connect

    Pradhan, Sangram K.; Tanyi, Ekembu K.; Skuza, Jonathan R.; Xiao, Bo; Pradhan, Aswini K.

    2015-01-01

    Comprehensive and systematic electrical studies were performed on fabrication of high quality SiO{sub 2} thin films MOS capacitor using the robust, novel, and simple atomic layer deposition (ALD) technique using highly reactive ozone and tris (dimethylamino) silane (TDMAS) precursors. Ideal capacitance–voltage curve exhibits a very small frequency dispersion and hysteresis behavior of the SiO{sub 2} MOS capacitor grown at 1 s TDMAS pulse, suggesting excellent interfacial quality and purity of the film as probed using x-ray photoelectron studies. The flat-band voltage of the device shifted from negative toward positive voltage axis with increase of TDMAS pulses from 0.2 to 2 s. Based on an equivalent oxide thickness point of view, all SiO{sub 2} films have gate leakage current density of (5.18 × 10{sup −8} A/cm{sup 2}) as well as high dielectric break down fields of more than (∼10 MV/cm), which is better and comparable to that of thermally grown SiO{sub 2} at temperatures above 800 °C. These appealing electrical properties of ALD grown SiO{sub 2} thin films enable its potential applications such as high-quality gate insulators for thin film MOS transistors, as well as insulators for sensor and nanostructures on nonsilicon substrates.

  18. Elastic and related properties of Si under hydrostatic pressure calculated using modified embedded atom method

    NASA Astrophysics Data System (ADS)

    Güler, M.; Güler, E.

    2016-07-01

    Although several theoretical works were performed to describe the high pressure behavior of typical cubic elastic constants of cubic diamond silicon (dc-Si), some of the obtained results of these studies still remain inadequate and disagree with the experimental findings. To get more satisfactory results, we have investigated the phase transition, elasticity and other relevant mechanical properties of dc-Si were under pressures up to 14 GPa by applying original form of modified embedded atom method type interatomic potential for the first time with geometry optimization calculations. Phase transition pressure from dc-Si to β-Sn phase was found to be as 13 GPa which agree well with experiments. As well, under pressure, typical cubic elastic constants mimic the increasing behavior of experimental data and removes the earlier theoretical conflicts, in particular for C 44. Further, bulk, Young and shear moduli, longitudinal and shear wave velocities, structural stability and brittle (ductile) character of dc-Si were also investigated under pressure. Obtained data of these surveyed quantities for the ground state of dc-Si well compare the previous experiments and other theoretical findings.

  19. Electrical properties of amorphous and epitaxial Si-rich silicide films composed of W-atom-encapsulated Si clusters

    SciTech Connect

    Okada, Naoya; Uchida, Noriyuki; Kanayama, Toshihiko

    2015-03-07

    We investigated the electrical properties and derived the energy band structures of amorphous Si-rich W silicide (a-WSi{sub n}) films and approximately 1-nm-thick crystalline WSi{sub n} epitaxial films (e-WSi{sub n}) on Si (100) substrates with composition n = 8–10, both composed of Si{sub n} clusters each of which encapsulates a W atom (WSi{sub n} clusters). The effect of annealing in the temperature range of 300–500 °C was also investigated. The Hall measurements at room temperature revealed that a-WSi{sub n} is a nearly intrinsic semiconductor, whereas e-WSi{sub n} is an n-type semiconductor with electron mobility of ∼8 cm{sup 2}/V s and high sheet electron density of ∼7 × 10{sup 12 }cm{sup −2}. According to the temperature dependence of the electrical properties, a-WSi{sub n} has a mobility gap of ∼0.1 eV and mid gap states in the region of 10{sup 19 }cm{sup −3} eV{sup −1} in an optical gap of ∼0.6 eV with considerable band tail states; e-WSi{sub n} has a donor level of ∼0.1 eV with sheet density in the region of 10{sup 12 }cm{sup −2} in a band gap of ∼0.3 eV. These semiconducting band structures are primarily attributed to the open band-gap properties of the constituting WSi{sub n} cluster. In a-WSi{sub n}, the random network of the clusters generates the band tail states, and the formation of Si dangling bonds results in the generation of mid gap states; in e-WSi{sub n}, the original cluster structure is highly distorted to accommodate the Si lattice, resulting in the formation of intrinsic defects responsible for the donor level.

  20. A study on absorption of Na atoms on Si(100) 2×1 surfaces with DV-Xα method

    NASA Astrophysics Data System (ADS)

    Shi-hong, Xu; Peng-shou, Xu; Jia, Li; Mao-sheng, Ma; Yu-heng, Zhang; Zhen-jia, Xu

    1993-10-01

    The Na absorption on Si(100) 2×1 surface is studied with quantum chemistry molecular cluster method. The calculated results show that the most favourable absorption site of Na is the cave site and the charge transfer of Na atom to Si is large when the Na coverage is smaller than 0.5 monolayer (ML). A Na chain is formed along the cave sites at the 0.5 ML Na coverage, the charge transfer then becomes small. The calculated density of states show that the Na atoms are metallic along the chain. At 1 ML coverage, the Na atoms occupy both the cave and pedestal sites and form a double-layer. There is a charge transfer of 0.5e from each Na atom to the Si surface. The calculated surface energy shows that the saturation absorption of Na on Si surface is 1 ML.

  1. Novel chemical route for atomic layer deposition of MoS₂ thin film on SiO₂/Si substrate.

    PubMed

    Jin, Zhenyu; Shin, Seokhee; Kwon, Do Hyun; Han, Seung-Joo; Min, Yo-Sep

    2014-11-01

    Recently MoS₂ with a two-dimensional layered structure has attracted great attention as an emerging material for electronics and catalysis applications. Although atomic layer deposition (ALD) is well-known as a special modification of chemical vapor deposition in order to grow a thin film in a manner of layer-by-layer, there is little literature on ALD of MoS₂ due to a lack of suitable chemistry. Here we report MoS₂ growth by ALD using molybdenum hexacarbonyl and dimethyldisulfide as Mo and S precursors, respectively. MoS₂ can be directly grown on a SiO₂/Si substrate at 100 °C via the novel chemical route. Although the as-grown films are shown to be amorphous in X-ray diffraction analysis, they clearly show characteristic Raman modes (E(1)₂g and A₁g) of 2H-MoS₂ with a trigonal prismatic arrangement of S-Mo-S units. After annealing at 900 °C for 5 min under Ar atmosphere, the film is crystallized for MoS₂ layers to be aligned with its basal plane parallel to the substrate.

  2. Low-temperature atomic layer deposition of MgO thin films on Si

    NASA Astrophysics Data System (ADS)

    Vangelista, S.; Mantovan, R.; Lamperti, A.; Tallarida, G.; Kutrzeba-Kotowska, B.; Spiga, S.; Fanciulli, M.

    2013-12-01

    Magnesium oxide (MgO) films have been grown by atomic layer deposition in the wide deposition temperature window of 80-350 °C by using bis(cyclopentadienyl)magnesium and H2O precursors. MgO thin films are deposited on both HF-last Si(1 0 0) and SiO2/Si substrates at a constant growth rate of ˜0.12 nm cycle-1. The structural, morphological and chemical properties of the synthesized MgO thin films are investigated by x-ray reflectivity, grazing incidence x-ray diffraction, time-of-flight secondary ion mass spectrometry and atomic force microscopy measurements. MgO layers are characterized by sharp interface with the substrate and limited surface roughness, besides good chemical uniformity and polycrystalline structure for thickness above 7 nm. C-V measurements performed on Al/MgO/Si MOS capacitors, with MgO in the 4.6-11 nm thickness range, allow determining a dielectric constant (κ) ˜ 11. Co layers are grown by chemical vapour deposition in direct contact with MgO without vacuum-break (base pressure 10-5-10-6 Pa). The as-grown Co/MgO stacks show sharp interfaces and no elements interdiffusion among layers. C-V and I-V measurements have been conducted on Co/MgO/Si MOS capacitors. The dielectric properties of MgO are not influenced by the further process of Co deposition.

  3. Monitoring Si growth on Ag(111) with scanning tunneling microscopy reveals that silicene structure involves silver atoms

    SciTech Connect

    Prévot, G.; Bernard, R.; Cruguel, H.; Borensztein, Y.

    2014-11-24

    Using scanning tunneling microscopy (STM), the elaboration of the so-called silicene layer on Ag(111) is monitored in real time during Si evaporation at different temperatures. It is shown that the growth of silicene is accompanied by the release of about 65% of the surface Ag atoms from the Si covered areas. We observe that Si islands develop on the Ag terraces and Si strips at the Ag step edges, progressively forming ordered (4×4), (√(13)×√(13)) R13.9°, and dotted phases. Meanwhile, displaced Ag atoms group to develop additional bare Ag terraces growing round the Si islands from the pristine Ag step edges. This indicates a strong interaction between Si and Ag atoms, with an important modification of the Ag substrate beneath the surface layer. This observation is in contradiction with the picture of a silicene layer weakly interacting with the unreconstructed Ag substrate, and strongly indicates that the structure of silicene on Ag(111) corresponds either to a Si-Ag surface alloy or to a Si plane covered with Ag atoms.

  4. Atomic Precision Donor Devices Fabricated on Strained Silicon on Insulator (sSOI) with SiGe

    NASA Astrophysics Data System (ADS)

    Yitamben, E.; Bussmann, E.; Scrymgeour, D. A.; Rudolph, M.; Carr, S. M.; Ward, D. R.; Carroll, M. S.

    Recently, Si:P donor spin qubits have achieved coherence times (nuclear & e-) that underscore their quantum computing potential. One next major challenge is to integrate donors into a gated structure where electrons can be moved between P, or drawn off of the P to interact, e.g. to an interface as in Kane's proposal. A key constraint is limited thermal budget, to limit P thermal segregation, which precludes typical gate oxidation of Si. We are developing an alternative materials stack utilizing an interfacial barrier layer of relaxed epitaxial SiGe, with donors placed in a strained Si-on-insulator (sSOI) substrate. We fabricate atomic precision donor structures in sSOI via STM hydrogen lithography. Utilizing Si microfabrication and STM in tandem with our Si and Ge molecular beam epitaxy (MBE), we fabricated devices to test our SiGe/sSOI stack concept and atomic-precision fab techniques. To establish our donor-doping capability, we made Hall and Van der Pauw devices in P:sSOI delta-doped layers exhibiting ne >1014/cm2 and mobilities of ~100 cm2/Vs (T =4K) similar to results reported relaxed Si reported elsewhere. Second, we have grown our concept epitaxial SiGe/sSOI stack, evaluated the morphology using STM, and fabricated Hall devices to evaluate low-T transport in our first SiGe/sSOI. Here, we report on these advances in atomic precision donor fab, along with STM analysis our MBE SiGe/sSOI. This work extends STM-based atom precision fab on strained Si toward a vertically gated architecture.

  5. Mixed Si/Ge nine-atom Zintl clusters: ESI mass spectrometric investigations and single-crystal structure determination of paramagnetic [Si(9-x)Ge(x)]3-.

    PubMed

    Waibel, Markus; Fässler, Thomas F

    2013-05-20

    Mixed Si/Ge compounds are of special interest as potential materials for photovoltaic applications. In order to evaluate the usage of soluble precursor compounds, we investigated the synthesis of heteroatomic nine-atom clusters that consist of Si and Ge atoms through dissolution of the ternary Zintl phases K12Si(17-x)Ge(x) (x = 9, 12) and Rb12Si(17-x)Ge(x) (x = 9). Electrospray ionization (ESI) mass spectrometry demonstrates the presence of mixed Si(9-x)Ge(x) clusters in acetonitrile solution. From ammonia solutions of the ternary phases, four compounds that contain 3-fold negatively charged [Si(9-x)Ge(x)](3-) clusters are obtained. The paramagnetic behavior is confirmed by EPR spectroscopy. [E9](3-) Zintl clusters are considered as intermediate structures in the stepwise oxidation of [E9](4-) clusters to novel element allotropes (E = Si-Pb). The structure of Rb[Rb-crypt]2[Si2.3(1)Ge6.7(1)](NH3)7 and the isostructural structures of [Rb-crypt]3[Si2.2(1)Ge6.8(1)](NH3)8, [K-crypt]3[Si2.4(1)Ge6.6(1)](NH3)8.5, and [K-crypt]3[Si4.6(1)Ge4.4(1)](NH3)8.5 are investigated by single-crystal X-ray diffraction (crypt = 4,7,13,16,21,24-hexaoxa-1,10-diazabicyclo[8.8.8]-hexacosane). The Si/Ge ratio of the products correlates with the composition of the ternary precursor phases.

  6. Oxidation of atomically thin MoS2 on SiO2

    NASA Astrophysics Data System (ADS)

    Yamamoto, Mahito; Cullen, William; Einstein, Theodore; Fuhrer, Michael

    2013-03-01

    Surface oxidation of MoS2 markedly affects its electronic, optical, and tribological properties. However, oxidative reactivity of atomically thin MoS2 has yet to be addressed. Here, we investigate oxidation of atomic layers of MoS2 using atomic force microscopy and Raman spectroscopy. MoS2 is mechanically exfoliated onto SiO2 and oxidized in Ar/O2 or Ar/O3 (ozone) at 100-450 °C. MoS2 is much more reactive to O2 than an analogous atomic membrane of graphene and monolayer MoS2 is completely etched very rapidly upon O2 treatment above 300 °C. Thicker MoS2 (> 15 nm) transforms into MoO3 after oxidation at 400 °C, which is confirmed by a Raman peak at 820 cm-1. However, few-layer MoS2 oxidized below 400 °C exhibits no MoO3 Raman mode but etch pits are formed, similar to graphene. We find atomic layers of MoS2 shows larger reactivity to O3 than to O2 and monolayer MoS2 transforms chemically upon O3 treatment even below 100 °C. Work supported by the U. of Maryland NSF-MRSEC under Grant No. DMR 05-20741.

  7. Generation of planar defects caused by the surface diffusion of Au atoms on SiNWs

    SciTech Connect

    Lee, Woo-Jung; Ma, Jin Won; Bae, Jung Min; Cho, Mann-Ho; Ahn, Jae Pyung

    2012-10-15

    The generation of planar defects in silicon nanowires (SiNWs) synthesized by means of a vapor–liquid–solid (VLS) procedure using Au as a catalyst in an ultra-high vacuum chemical vapor deposition (UHV-CVD) system was investigated. Faceting, the formation of planar defects and the diffusion of Au in SiNWs occurred simultaneously, proportional to the growth temperature and the ratio of the H{sub 2} precursor gas. The planes located on the sidewalls of the wire after Au diffusion were faceted (1 1 1) and (1 0 0) surfaces, which represent equilibrium configurations of Si due to surface energy minimization during rapid wire growth under unstable conditions. Moreover, (1 1 1) twin defects were formed on the sidewalls of the faceted boundaries where the Au clusters were mainly located, due to the surface tension of the Au atoms, resulting in clusters at the liquid/solid interfaces in SiNWs with a 〈1 1 1〉 growth direction.

  8. Force-enhanced atomic refinement: Structural modeling with interatomic forces in a reverse Monte Carlo approach applied to amorphous Si and SiO2

    NASA Astrophysics Data System (ADS)

    Pandey, A.; Biswas, Parthapratim; Drabold, D. A.

    2015-10-01

    We introduce a structural modeling technique, called force-enhanced atomic refinement (FEAR). The technique incorporates interatomic forces in reverse Monte Carlo (RMC) simulations for structural refinement by fitting experimental diffraction data using the conventional RMC algorithm, and minimizes the total energy and forces from an interatomic potential. We illustrate the usefulness of the approach by studying a -SiO2 and a -Si . The structural and electronic properties of the FEAR models agree well with experimental neutron and x-ray diffraction data and the results obtained from previous molecular dynamics simulations of a -SiO2 and a -Si . We have shown that the method is more efficient than the conventional molecular dynamics simulations via "melt quench." The computational time in FEAR has been observed to scale quadratically with the number of atoms.

  9. 5. VIEW OF SPAN ADJOINING SPAN TO THE NORTH OF ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    5. VIEW OF SPAN ADJOINING SPAN TO THE NORTH OF THE VERTICAL LIFT SPAN (IN THE DISTANCE IS THE RECENTLY COMPLETED NEW STATE ROUTE 51 BRIDGE CROSSING THE ILLINOIS RIVER). - Shippingsport Bridge, Spanning Illinois River at State Route 51, La Salle, La Salle County, IL

  10. Electrothermally driven high-frequency piezoresistive SiC cantilevers for dynamic atomic force microscopy

    SciTech Connect

    Boubekri, R.; Cambril, E.; Couraud, L.; Bernardi, L.; Madouri, A.; Portail, M.; Chassagne, T.; Moisson, C.; Zielinski, M.; Jiao, S.; Michaud, J.-F.; Alquier, D.; Bouloc, J.; Nony, L.; Bocquet, F.; Loppacher, C.

    2014-08-07

    Cantilevers with resonance frequency ranging from 1 MHz to 100 MHz have been developed for dynamic atomic force microscopy. These sensors are fabricated from 3C-SiC epilayers grown on Si(100) substrates by low pressure chemical vapor deposition. They use an on-chip method both for driving and sensing the displacement of the cantilever. A first gold metallic loop deposited on top of the cantilever is used to drive its oscillation by electrothermal actuation. The sensing of this oscillation is performed by monitoring the resistance of a second Au loop. This metallic piezoresistive detection method has distinct advantages relative to more common semiconductor-based schemes. The optimization, design, fabrication, and characteristics of these cantilevers are discussed.

  11. In situ x-ray photoelectron spectroscopic and density-functional studies of Si atoms adsorbed on a C60 film

    NASA Astrophysics Data System (ADS)

    Onoe, Jun; Nakao, Aiko; Hara, Toshiki

    2004-12-01

    The interaction between C60 and Si atoms has been investigated for Si atoms adsorbed on a C60 film using in situ x-ray photoelectron spectroscopy (XPS) and density-functional (DFT) calculations. Analysis of the Si 2p core peak identified three kinds of Si atoms adsorbed on the film: silicon suboxides (SiOx), bulk Si crystal, and silicon atoms bound to C60. Based on the atomic percent ratio of silicon to carbon, we estimated that there was approximately one Si atom bound to each C60 molecule. The Si 2p peak due to the Si-C60 interaction demonstrated that a charge transfer from the Si atom to the C60 molecule takes place at room temperature, which is much lower than the temperature of 670 K at which the charge transfer was observed for C60 adsorbed on Si(001) and (111) clean surfaces [Sakamoto et al., Phys. Rev. B 60, 2579 (1999)]. The number of electrons transferred between the C60 molecule and Si atom was estimated to be 0.59 based on XPS results, which is in good agreement with the DFT result of 0.63 for a C60Si with C2v symmetry used as a model cluster. Furthermore, the shift in binding energy of both the Si 2p and C 1s core peaks before and after Si-atom deposition was experimentally obtained to be +2.0 and -0.4 eV, respectively. The C60Si model cluster provides the shift of +2.13 eV for the Si 2p core peak and of -0.28 eV for the C 1s core peak, which are well corresponding to those experimental results. The covalency of the Si-C60 interaction was also discussed in terms of Mulliken overlap population between them.

  12. In situ x-ray photoelectron spectroscopic and density-functional studies of Si atoms adsorbed on a C60 film.

    PubMed

    Onoe, Jun; Nakao, Aiko; Hara, Toshiki

    2004-12-01

    The interaction between C(60) and Si atoms has been investigated for Si atoms adsorbed on a C(60) film using in situ x-ray photoelectron spectroscopy (XPS) and density-functional (DFT) calculations. Analysis of the Si 2p core peak identified three kinds of Si atoms adsorbed on the film: silicon suboxides (SiO(x)), bulk Si crystal, and silicon atoms bound to C(60). Based on the atomic percent ratio of silicon to carbon, we estimated that there was approximately one Si atom bound to each C(60) molecule. The Si 2p peak due to the Si-C(60) interaction demonstrated that a charge transfer from the Si atom to the C(60) molecule takes place at room temperature, which is much lower than the temperature of 670 K at which the charge transfer was observed for C(60) adsorbed on Si(001) and (111) clean surfaces [Sakamoto et al., Phys. Rev. B 60, 2579 (1999)]. The number of electrons transferred between the C(60) molecule and Si atom was estimated to be 0.59 based on XPS results, which is in good agreement with the DFT result of 0.63 for a C(60)Si with C(2v) symmetry used as a model cluster. Furthermore, the shift in binding energy of both the Si 2p and C 1s core peaks before and after Si-atom deposition was experimentally obtained to be +2.0 and -0.4 eV, respectively. The C(60)Si model cluster provides the shift of +2.13 eV for the Si 2p core peak and of -0.28 eV for the C 1s core peak, which are well corresponding to those experimental results. The covalency of the Si-C(60) interaction was also discussed in terms of Mulliken overlap population between them.

  13. Electronic transport properties of tetracyclopentadienyl modified with C and Si atoms

    NASA Astrophysics Data System (ADS)

    Yang, Li-Hua; Yang, Chuan-Lu; Wang, Mei-Shan; Ma, Xiao-Guang

    2015-09-01

    The electronic transport characteristics for three tetracyclopentadienyl systems with C and Si atoms have been investigated on the basis of density-functional theory and non-equilibrium Green's function. Ohmic conductance, current-voltage curves, and differential conductance are obtained and analyzed. Switch and negative differential resistance behavior is observed in these systems. The novel characteristics of these systems are attributed to the highest occupied molecular orbital and lowest unoccupied molecular orbital and to the change in transmission spectra within the bias range.

  14. The Correlation of the N{sub A} Measurements by Counting {sup 28}Si Atoms

    SciTech Connect

    Mana, G. Massa, E.; Sasso, C. P.; Stock, M.; Fujii, K.; Kuramoto, N.; Mizushima, S.; Narukawa, T.; Borys, M.; Busch, I.; Nicolaus, A.; Pramann, A.

    2015-09-15

    An additional value of the Avogadro constant was obtained by counting the atoms in isotopically enriched Si spheres. With respect to the previous determination, the spheres were etched and repolished to eliminate metal contaminations and to improve the roundness. In addition, all the input quantities—molar mass, lattice parameter, mass, and volume—were remeasured aiming at a smaller uncertainty. In order to make the values given in Andreas et al. [Metrologia 48, S1 (2011)] and Azuma et al. [Metrologia 52, 360 (2015)] usable for a least squares adjustment, we report about the estimate of their correlation.

  15. Atomic oxidation of large area epitaxial graphene on 4H-SiC(0001)

    SciTech Connect

    Velez-Fort, E.; Ouerghi, A.; Silly, M. G.; Sirtti, F.; Eddrief, M.; Marangolo, M.; Shukla, A.

    2014-03-03

    Structural and electronic properties of epitaxial graphene on 4H-SiC were studied before and after an atomic oxidation process. X-ray photoemission spectroscopy indicates that oxygen penetrates into the substrate and decouples a part of the interface layer. Raman spectroscopy demonstrates the increase of defects due to the presence of oxygen. Interestingly, we observed on the near edge x-ray absorption fine structure spectra a splitting of the π* peak into two distinct resonances centered at 284.7 and 285.2 eV. This double structure smears out after the oxidation process and permits to probe the interface architecture between graphene and the substrate.

  16. Correlation between morphology, electron band structure, and resistivity of Pb atomic chains on the Si(5 5 3)-Au surface.

    PubMed

    Jałochowski, M; Kwapiński, T; Łukasik, P; Nita, P; Kopciuszyński, M

    2016-07-20

    Structural and electron transport properties of multiple Pb atomic chains fabricated on the Si(5 5 3)-Au surface are investigated using scanning tunneling spectroscopy, reflection high electron energy diffraction, angular resolved photoemission electron spectroscopy and in situ electrical resistance. The study shows that Pb atomic chains growth modulates the electron band structure of pristine Si(5 5 3)-Au surface and hence changes its sheet resistivity. Strong correlation between chains morphology, electron band structure and electron transport properties is found. To explain experimental findings a theoretical tight-binding model of multiple atomic chains interacting on effective substrate is proposed.

  17. Influence of Atomic Layer Deposition Temperatures on TiO2/n-Si MOS Capacitor

    SciTech Connect

    Wei, Daming; Hossain, T; Garces, N. Y.; Nepal, N.; Meyer III, Harry M; Kirkham, Melanie J; Eddy, C.R., Jr.; Edgar, J H

    2013-01-01

    This paper reports on the influence of temperature on the structure, composition, and electrical properties of TiO2 thin films deposited on n-type silicon (100) by atomic layer deposition (ALD). TiO2 layers around 20nm thick, deposited at temperatures ranging from 100 to 300 C, were studied. Samples deposited at 250 C and 200 C had the most uniform coverage as determined by atomic force microscopy. The average carbon concentration throughout the oxide layer and at the TiO2/Si interface was lowest at 200 C. Metal oxide semiconductor capacitors (MOSCAPs) were fabricated, and profiled by capacitance-voltage techniques. Negligible hysteresis was observed from a capacitance-voltage plot and the capacitance in the accumulation region was constant for the sample prepared at a 200 C ALD growth temperature. The interface trap density was on the order of 1013 eV-1cm-2 regardless of the deposition temperature.

  18. Optical and electrical manipulation of a single bi-stable Si-atom in GaAs

    NASA Astrophysics Data System (ADS)

    Koenraad, Paul; Smakman, Erwin

    2014-03-01

    We will show that a Si atom in the outermost layer of GaAs has a bi-stable character much alike the well-known DX-center in AlxGa1-xAs. In the ground state the Si atom is negatively charged and in the excited metastable state it is positively charged. These two charge states are related to a modification of the bond configuration of the Si atom in the GaAs surface layer. The voltage dependence of this bi-stable character can be used to bring the Si atom in either of the two states while probing it with an STM tip. The electrical excitation and relaxation processes were studied by analyzing the current and voltage dependence of the observed Random Telegraph Noise. We have successfully used this to create a memory element based on a single impurity atom. Our low T STM setup allows to illuminate the tunneling area and/or to collect tunneling induced photons from the area below the STM tip. We will show our recent results with the optical manipulation of the bond configuration and corresponding charge state of a single bi-stable Si atom as a function of the excitation wavelength (E.P. Smakman et al. PRB 87 085414 (2013)). This allowed us to unravel different pathways for the excitation and relaxation processes that are involved in this optical manipulation.

  19. Nanomechanical properties of SiC films grown from C{sub 60} precursors using atomic force microscopy

    SciTech Connect

    Morse, K.; Balooch, M.; Hamza, A.V.; Belak, J.

    1994-12-01

    The mechanical properties of SiC films grown via C{sub 60} precursors were determined using atomic force microscopy (AFM). Conventional silicon nitride and modified diamond cantilever AFM tips were employed to determine the film hardness, friction coefficient, and elastic modulus. The hardness is found to be between 26 and 40 GPa by nanoindentation of the film with the diamond tip. The friction coefficient for the silicon nitride tip on the SiC film is about one third that for silicon nitride sliding on a silicon substrate. By combining nanoindentation and AFM measurements an elastic modulus of {approximately}300 GPa is estimated for these SiC films. In order to better understand the atomic scale mechanisms that determine the hardness and friction of SiC, we simulated the molecular dynamics of a diamond indenting a crystalline SiC substrate.

  20. Incorporating isolated molybdenum (Mo) atoms into Bilayer Epitaxial Graphene on 4H-SiC(0001)

    NASA Astrophysics Data System (ADS)

    Huang, Han; Wan, Wen; Li, Hui; Wong, Swee Liang; Lv, Lu; Gao, Yongli; Wee, Andrew T. S.

    2014-03-01

    The atomic structures and electronic properties of isolated Mo atoms in bilayer epitaxial graphene (BLEG) on 4H-SiC(0001) are investigated by low temperature scanning tunneling microscopy (LT-STM). LT-STM results reveal that isolated Mo dopants prefer to substitute C atoms at α-sites, and preferentially locate between the graphene bilayers. First-principles calculations confirm that the embedding of single Mo dopants within BLEG is energetically favorable as compared to monolayer graphene. The calculated bandstructures show that Mo-doped BLEG is n-doped, and each Mo atom introduces a local magnetic moment of 1.81 μB. Our findings demonstrate a simple and stable method to incorporate single transition metal dopants into the graphene lattice to tune its electronic and magnetic properties for possible use in graphene spin devices. NRF-CRP (Singapore) grants R-143-000-360-281and R-144-000-295-281. ``Shenghua Professorship'' startup funding from CSU and the support from the NSF of China (Grant No.11304398).

  1. Scanning capacitance microscopy of atomically-precise donor devices in Si

    NASA Astrophysics Data System (ADS)

    Bussmann, Ezra; Rudolph, M.; Carr, S. M.; Subramania, G.; Ten Eyck, G.; Dominguez, J.; Lilly, M. P.; Carroll, M. S.; QIST Team

    2014-03-01

    Recently, a scanning tunneling microscopy (STM) technique to fabricate atomically-precise dopant-based nanoelectronics in Si has been developed. Phosphorus donors are placed via an atomic-precision template formed by STM H-depassivation lithography, then capped with epi-Si and lastly metal contacts are made to the buried donor layer using conventional microfabrication. New challenges are introduced with this approach that center around difficulties to locate and characterize the pattern of buried donors. In this talk, we show that scanning capacitance microscopy (SCM) can image these buried donor nanostructures with sub-100-nm tip-limited resolution. The technique is used to successfully locate and characterize buried donor nanostructures relative to surface alignment marks. This approach relaxes alignment requirements for the STM lithography step and can offer improved alignment of subsequent metallization steps. The SCM technique is also used to nondestructively image the shape of the electronic carrier distribution and characterize the relative doping levels. This work, performed in part at the Center for Integrated Nanotechnologies, a U.S. DOE Office of Basic Energy Sciences user facility, was supported by Sandia's Lab Directed Research and Development Program. Sandia is a multi-program lab operated by Sandia Corp, a Lockheed-Martin Company, for U. S. DOE under Contract DE-AC04-94AL85000.

  2. Excellent c-Si surface passivation by low-temperature atomic layer deposited titanium oxide

    NASA Astrophysics Data System (ADS)

    Liao, Baochen; Hoex, Bram; Aberle, Armin G.; Chi, Dongzhi; Bhatia, Charanjit S.

    2014-06-01

    In this work, we demonstrate that thermal atomic layer deposited (ALD) titanium oxide (TiOx) films are able to provide a—up to now unprecedented—level of surface passivation on undiffused low-resistivity crystalline silicon (c-Si). The surface passivation provided by the ALD TiOx films is activated by a post-deposition anneal and subsequent light soaking treatment. Ultralow effective surface recombination velocities down to 2.8 cm/s and 8.3 cm/s, respectively, are achieved on n-type and p-type float-zone c-Si wafers. Detailed analysis confirms that the TiOx films are nearly stoichiometric, have no significant level of contaminants, and are of amorphous nature. The passivation is found to be stable after storage in the dark for eight months. These results demonstrate that TiOx films are also capable of providing excellent passivation of undiffused c-Si surfaces on a comparable level to thermal silicon oxide, silicon nitride, and aluminum oxide. In addition, it is well known that TiOx has an optimal refractive index of 2.4 in the visible range for glass encapsulated solar cells, as well as a low extinction coefficient. Thus, the results presented in this work could facilitate the re-emergence of TiOx in the field of high-efficiency silicon wafer solar cells.

  3. Metastable-atom deexcitation spectroscopy of clean and Ag-adsorbed Si (111) surfaces

    NASA Astrophysics Data System (ADS)

    Nishigaki, S.; Takao, K.; Yamada, T.; Arimoto, M.; Komatsu, T.

    1985-07-01

    Electron energy spectra upon incidence of He ∗ metastables on a clean Si(111)7 × 7 surface are obtained, which demonstrate the operation of the surface Penning ionization mechanism for the metastable-atom deexcitation (MD). Dangling bond orbitals are detected at about -0.5 and -1.5 eV below EF in the MD spectra. They are compared with previous UPS results. The adsorption process of Ag on Si(111) is studied by MDS and AES. In a MD spectrum for a Ag-deposited surface at room temperature with θ = {2}/{3} a peak appears at -5.2 below EF which belongs to Ag 4d orbitals. For a surface with the 3× 3 structure (deposited at 300°C with θ = {2}/{3}), however, the intensity of the Ag 4d peak is rather weak and its energy shifts by about -0.4 eV from the room-temperature value. These results support the embedded-Ag model for the Si(111) 3Ag structure.

  4. Excellent c-Si surface passivation by low-temperature atomic layer deposited titanium oxide

    SciTech Connect

    Liao, Baochen; Hoex, Bram; Aberle, Armin G.; Bhatia, Charanjit S.; Chi, Dongzhi

    2014-06-23

    In this work, we demonstrate that thermal atomic layer deposited (ALD) titanium oxide (TiO{sub x}) films are able to provide a—up to now unprecedented—level of surface passivation on undiffused low-resistivity crystalline silicon (c-Si). The surface passivation provided by the ALD TiO{sub x} films is activated by a post-deposition anneal and subsequent light soaking treatment. Ultralow effective surface recombination velocities down to 2.8 cm/s and 8.3 cm/s, respectively, are achieved on n-type and p-type float-zone c-Si wafers. Detailed analysis confirms that the TiO{sub x} films are nearly stoichiometric, have no significant level of contaminants, and are of amorphous nature. The passivation is found to be stable after storage in the dark for eight months. These results demonstrate that TiO{sub x} films are also capable of providing excellent passivation of undiffused c-Si surfaces on a comparable level to thermal silicon oxide, silicon nitride, and aluminum oxide. In addition, it is well known that TiO{sub x} has an optimal refractive index of 2.4 in the visible range for glass encapsulated solar cells, as well as a low extinction coefficient. Thus, the results presented in this work could facilitate the re-emergence of TiO{sub x} in the field of high-efficiency silicon wafer solar cells.

  5. Influence of the Si(111)-7 Multiplication-Sign 7 surface reconstruction on the diffusion of strontium atoms

    SciTech Connect

    Zhachuk, R. A.; Teys, S. A.; Olshanetsky, B. Z.

    2011-12-15

    The diffusion of strontium atoms on the Si(111) surface at room temperature has been investigated using scanning tunnel microscopy and simulation carried out in terms of the density functional theory and the Monte Carlo method. It has been found that the reconstruction of a clean silicon surface with a 7 Multiplication-Sign 7 structure has a profound effect on the diffusion process. The average velocity of motion of a strontium atom in a unit cell of the 7 Multiplication-Sign 7 structure has been calculated. The main diffusion paths of a strontium atom and the corresponding activation energies have been determined. It has been demonstrated that the formation of scanning tunnel microscope images of the Si(111)-7 Multiplication-Sign 7 surface with adsorbed strontium atoms is significantly affected by the shift of the electron density from the strontium atom to the nearest neighbor silicon adatoms in the 7 Multiplication-Sign 7 structure.

  6. Impact of surface morphology of Si substrate on performance of Si/ZnO heterojunction devices grown by atomic layer deposition technique

    SciTech Connect

    Hazra, Purnima; Singh, Satyendra Kumar; Jit, Satyabrata

    2015-01-01

    In this paper, the authors have investigated the structural, optical, and electrical characteristics of silicon nanowire (SiNW)/zinc oxide (ZnO) core–shell nanostructure heterojunctions and compared their characteristics with Si/ZnO planar heterojunctions to investigate the effect of surface morphology of Si substrate in the characteristics of Si/ZnO heterojunction devices. In this work, ZnO thin film was conformally deposited on both p-type 〈100〉 planar Si substrate and substrate with vertically aligned SiNW arrays by atomic layer deposition (ALD) method. The x-ray diffraction spectra show that the crystalline structures of Si/ZnO heterojunctions are having (101) preferred orientation, whereas vertically oriented SiNW/ZnO core–shell heterojunctions are having (002)-oriented wurtzite crystalline structures. The photoluminescence (PL) spectra of Si/ZnO heterojunctions show a very sharp single peak at 377 nm, corresponding to the bandgap of ZnO material with no other defect peaks in visible region; hence, these devices can have applications only in UV region. On the other hand, SiNW/ZnO heterojunctions are having band-edge peak at 378 nm along with a broad emission band, spreading almost throughout the entire visible region with a peak around 550 nm. Therefore, ALD-grown SiNW/ZnO heterojunctions can emit green and red light simultaneously. Reflectivity measurement of the heterojunctions further confirms the enhancement of visible region peak in the PL spectra of SiNW/ZnO heterojunctions, as the surface of the SiNW/ZnO heterojunctions exhibits extremely low reflectance (<3%) in the visible wavelength region compared to Si/ZnO heterojunctions (>20%). The current–voltage characteristics of both Si/ZnO and SiNW/ZnO heterojunctions are measured with large area ohmic contacts on top and bottom of the structure to compare the electrical characteristics of the devices. Due to large surface to-volume ratio of SiNW/ZnO core–shell heterojunction devices, the

  7. Temperature Dependent Dislocation Mobility in MgSiO3 Perovskite: An Atomic Scale Study

    NASA Astrophysics Data System (ADS)

    Kraych, A.; Hirel, P.; Carrez, P.; Cordier, P.

    2014-12-01

    Heat transfer through the mantle is carried by convection, which involves plastic flow of the mantle constituents. Among these constituents, (Mg,Fe,Al)(Si,Al)O3 perovskite is known to be the most abundant. This material is deformed at very low strain rate (from 10-12 to 10-16 s-1), and under extreme pressure and temperature conditions (from 30 to 140GPa, 1500 to 4000°C). Its plastic behaviour is challenging to reproduce experimentally, but crucial for a better understanding of the Earth's dynamic. The recent progress in modelling the behaviours of materials, which until now have been mostly used on metals, are applied here on MgSiO3 perovskite (Mg-Pv). We characterize dislocations at the atomic scale, as the first step of a multi-scale modelling approach on Mg-Pv plastic deformation. We model dislocations with [100] and [010] Burgers vectors (described within the Pbnm space group), which are the shortest lattice parameters in the orthorhombic structure. Dislocation cores are determined to be described at various pressures. The resistance to glide of the dislocations is quantified indicating that [100](010) and [010](100) are the easiest slip systems in Mg-Pv over the full pressure range of the lower mantle. The effect of temperature is introduced by assimilating the thermal activation on dislocation lines to vibrations of a string lying into a potential valley. These vibrations allow the dislocation to overcome locally the energy barrier that represents the lattice friction, and then propagates under the effect of stress. With this model, by combining elastic theory of dislocations and calculations at the atomic scale, a first expression of the strain rate produced by dislocation glide is provided.Left figure : Thermally activated propagation of dislocation over the energy barrierRight figure : Shape of the crossing dislocation obtained from atomic scale modelling

  8. Multi-step reaction mechanism for F atom interactions with organosilicate glass and SiO x films

    NASA Astrophysics Data System (ADS)

    Mankelevich, Yuri A.; Voronina, Ekaterina N.; Rakhimova, Tatyana V.; Palov, Alexander P.; Lopaev, Dmitry V.; Zyryanov, Sergey M.; Baklanov, Mikhail R.

    2016-09-01

    An ab initio approach with the density functional theory (DFT) method was used to study F atom interactions with organosilicate glass (OSG)-based low-k dielectric films. Because of the complexity and significant modifications of the OSG surface structure during the interaction with radicals and etching, a variety of reactions between the surface groups and thermal F atoms can happen. For OSG film etching and damage, we propose a multi-step mechanism based on DFT static and dynamic simulations, which is consistent with the previously reported experimental observations. The important part of the proposed mechanism is the formation of pentavalent Si atoms on the OSG surface due to a quasi-chemisorption of the incident F atoms. The revealed mechanism of F atom incorporation into the OSG matrix explains the experimentally observed phenomena of fast fluorination without significant modification of the chemical structure. We demonstrate that the pentavalent Si states induce the weakening of adjacent Si-O bonds and their breaking under F atom flux. The calculated results allow us to propose a set of elementary chemical reactions of successive removal of CH3 and CH2 groups and fluorinated SiO x matrix etching.

  9. NiO/SiC nanocomposite prepared by atomic layer deposition used as a novel electrocatalyst for nonenzymatic glucose sensing.

    PubMed

    Yang, Peng; Tong, Xili; Wang, Guizhen; Gao, Zhe; Guo, Xiangyun; Qin, Yong

    2015-03-01

    NiO nanoparticles are deposited onto SiC particles by atomic layer deposition (ALD). The structure of the NiO/SiC hybrid material is investigated by inductively coupled plasma atomic emission spectrometry (ICP-AES), X-ray photoelectron spectroscopy (XPS), and transmission electron microscopy (TEM). The size of the NiO nanoparticles is flexible and can be adjusted by altering the cycle number of the NiO ALD. Electrochemical measurements illustrate that NiO/SiC prepared with 600 cycles for NiO ALD exhibits the highest glucose sensing ability in alkaline electrolytes with a low detection limit of 0.32 μM (S/N = 3), high sensitivity of 2.037 mA mM(-1) cm(-2), a linear detection range from approximately 4 μM to 7.5 mM, and good stability. Its sensitivity is about 6 times of that for commercial NiO nanoparticles and NiO/SiC nanocomposites prepared by a traditional incipient wetness impregnation method. It is revealed that the superior electrochemical ability of ALD NiO/SiC is ascribed to the strong interaction between NiO and the SiC substrate and the high dispersity of NiO nanoparticles on the SiC surface. These results suggest that ALD is an effective way to deposit NiO on SiC for nonenzymatic glucose sensing.

  10. NiO/SiC nanocomposite prepared by atomic layer deposition used as a novel electrocatalyst for nonenzymatic glucose sensing.

    PubMed

    Yang, Peng; Tong, Xili; Wang, Guizhen; Gao, Zhe; Guo, Xiangyun; Qin, Yong

    2015-03-01

    NiO nanoparticles are deposited onto SiC particles by atomic layer deposition (ALD). The structure of the NiO/SiC hybrid material is investigated by inductively coupled plasma atomic emission spectrometry (ICP-AES), X-ray photoelectron spectroscopy (XPS), and transmission electron microscopy (TEM). The size of the NiO nanoparticles is flexible and can be adjusted by altering the cycle number of the NiO ALD. Electrochemical measurements illustrate that NiO/SiC prepared with 600 cycles for NiO ALD exhibits the highest glucose sensing ability in alkaline electrolytes with a low detection limit of 0.32 μM (S/N = 3), high sensitivity of 2.037 mA mM(-1) cm(-2), a linear detection range from approximately 4 μM to 7.5 mM, and good stability. Its sensitivity is about 6 times of that for commercial NiO nanoparticles and NiO/SiC nanocomposites prepared by a traditional incipient wetness impregnation method. It is revealed that the superior electrochemical ability of ALD NiO/SiC is ascribed to the strong interaction between NiO and the SiC substrate and the high dispersity of NiO nanoparticles on the SiC surface. These results suggest that ALD is an effective way to deposit NiO on SiC for nonenzymatic glucose sensing. PMID:25664816

  11. In-situ RBS Studies on Dissolution of Pb Atoms from the SiO2 Surface into Water Solutions

    SciTech Connect

    Morita, K.; Yuhara, J.; Ishigami, R.; Tsuchiya, B.; Ishikawa, D.; Soda, K.; Saitoh, K.; Ohnuki, T.; Narumi, K.; Naramoto, H.; Yamamoto, S.; Aoki, Y.

    2003-08-26

    An in-situ RBS system has been developed to study the dissolution of Pb layers deposited physically on the SiO2 surface of Si(100) crystal into water solutions with different pH values. It is found that Pb atoms are not dissolved into alkaline water, but into acid water, and that the dissolution in the latter case is the zero-th order reaction kinetics and the rate constant is 0.67x1013 atoms cm-2s-1, which corresponds to 1.04x10-11 mol. cm-2s-1. The dissolution mechanism is discussed based on the experimental results.

  12. Tunneling Atomic Force Microscopy Studies on Surface Growth Pits Due to Dislocations in 4H-SiC Epitaxial Layers

    NASA Astrophysics Data System (ADS)

    Ohtani, Noboru; Ushio, Shoji; Kaneko, Tadaaki; Aigo, Takashi; Katsuno, Masakazu; Fujimoto, Tatsuo; Ohashi, Wataru

    2012-08-01

    The morphological and electrical properties of surface growth pits caused by dislocations in 4H-SiC epitaxial layers were characterized using tunneling atomic force microscopy. The characteristic distribution of the tip current between the metal-coated atomic force microscopy tip and the SiC was observed within a large surface growth pit caused by a threading screw dislocation. The current was highly localized inside the pit and occurred only on the inclined surface in the up-step direction near the pit bottom. This paper discusses the causes and possible mechanisms of the observed tip current distribution inside surface growth pits.

  13. Atomic structure of the (Al,Si)CuFe cubic approximant phase.

    PubMed

    Puyraimond, Frédéric; Quiquandon, Marianne; Gratias, Denis; Tillard, Monique; Belin, Claude; Quivy, Annick; Calvayrac, Yvonne

    2002-07-01

    The structure of the alpha-(Al,Si)CuFe approximant phase is determined by a single-crystal X-ray diffraction study and compared to the ideal structure obtained by the perpendicular shear method of the parent icosahedral phase. It is shown that the local environments (typical atomic clusters) of the two phases are similar and expand significantly farther than the size of the unit cell of the approximant. The orbit Al(2) issuing from the theoretical icosahedral model corresponding to the inner dodecahedron of the Mackay-type cluster is not found in the approximant and is replaced by a partially occupied inner icosahedron with an unusually large Debye-Waller factor.

  14. Supercritical Fluid Atomic Layer Deposition: Base-Catalyzed Deposition of SiO2.

    PubMed

    Kalan, Roghi E; McCool, Benjamin A; Tripp, Carl P

    2016-07-19

    An in situ FTIR thin film technique was used to study the sequential atomic layer deposition (ALD) reactions of SiCl4, tetraethyl orthosilicate (TEOS) precursors, and water on nonporous silica powder using supercritical CO2 (sc-CO2) as the solvent. The IR work on nonporous powders was used to identify the reaction sequence for using a sc-CO2-based ALD to tune the pore size of a mesoporous silica. The IR studies showed that only trace adsorption of SiCl4 occurred on the silica, and this was due to the desiccating power of sc-CO2 to remove the adsorbed water from the surface. This was overcome by employing a three-step reaction scheme involving a first step of adsorption of triethylamine (TEA), followed by SiCl4 and then H2O. For TEOS, a three-step reaction sequence using TEA, TEOS, and then water offered no advantage, as the TEOS simply displaced the TEA from the silica surface. A two-step reaction involving the addition of TEOS followed by H2O in a second step did lead to silica film growth. However, higher growth rates were obtained when using a mixture of TEOS/TEA in the first step. The hydrolysis of the adsorbed TEOS was also much slower than that of the adsorbed SiCl4, and this was overcome by using a mixture of water/TEA during the second step. While the three-step process with SiCl4 showed a higher linear growth rate than obtained with two-step process using TEOS/TEA, its use was not practical, as the HCl generated led to corrosion of our sc-CO2 delivery system. However, when applying the two-step ALD reaction using TEOS on an MCM-41 powder, a 0.21 nm decrease in pore diameter was obtained after the first ALD cycle whereas further ALD cycles did not lead to further pore size reduction. This was attributed to the difficulty in removal of the H2O in the pores after the first cycle. PMID:27338186

  15. Multi-step reaction mechanism for F atom interactions with organosilicate glass and SiO x films

    NASA Astrophysics Data System (ADS)

    Mankelevich, Yuri A.; Voronina, Ekaterina N.; Rakhimova, Tatyana V.; Palov, Alexander P.; Lopaev, Dmitry V.; Zyryanov, Sergey M.; Baklanov, Mikhail R.

    2016-09-01

    An ab initio approach with the density functional theory (DFT) method was used to study F atom interactions with organosilicate glass (OSG)-based low-k dielectric films. Because of the complexity and significant modifications of the OSG surface structure during the interaction with radicals and etching, a variety of reactions between the surface groups and thermal F atoms can happen. For OSG film etching and damage, we propose a multi-step mechanism based on DFT static and dynamic simulations, which is consistent with the previously reported experimental observations. The important part of the proposed mechanism is the formation of pentavalent Si atoms on the OSG surface due to a quasi-chemisorption of the incident F atoms. The revealed mechanism of F atom incorporation into the OSG matrix explains the experimentally observed phenomena of fast fluorination without significant modification of the chemical structure. We demonstrate that the pentavalent Si states induce the weakening of adjacent Si–O bonds and their breaking under F atom flux. The calculated results allow us to propose a set of elementary chemical reactions of successive removal of CH3 and CH2 groups and fluorinated SiO x matrix etching.

  16. Development of a ReaxFF reactive force field for Si/Ge/H systems and application to atomic hydrogen bombardment of Si, Ge, and SiGe (100) surfaces

    NASA Astrophysics Data System (ADS)

    Psofogiannakis, George; van Duin, Adri C. T.

    2016-04-01

    A new reactive force field was developed for use in molecular dynamics simulations of chemical systems composed of silicon (Si), germanium (Ge), and hydrogen (H) with the ReaxFF code. The development incorporated Ge into the ReaxFF family of reactive potentials by fitting against a diverse training set of DFT data that pertain to Si/Ge/H bonding environments. The predictive capacity of the force field was manifested in molecular dynamics simulations of the H atom bombardment of the (100) surface of c-Si, c-Ge, and c-SiGe crystalline solid slabs in order to simulate the effects of the H-plasma semiconductor cleaning process in the near-surface region. Phenomena related to surface and subsurface H adsorption, H2 generation, and surface etching were described and compared in relation to material composition and the kinetic energy of the impinging atoms.

  17. Short-range ordering of ion-implanted nitrogen atoms in SiC-graphene

    SciTech Connect

    Willke, P.; Druga, T.; Wenderoth, M.; Amani, J. A.; Weikert, S.; Hofsäss, H.; Thakur, S.; Maiti, K.

    2014-09-15

    We perform a structural analysis of nitrogen-doped graphene on SiC(0001) prepared by ultra low-energy ion bombardment. Using scanning tunneling microscopy, we show that nitrogen atoms are incorporated almost exclusively as graphitic substitution in the graphene honeycomb lattice. With an irradiation energy of 25 eV and a fluence of approximately 5 × 10{sup 14 }cm{sup −2}, we achieve a nitrogen content of around 1%. By quantitatively comparing the position of the N-atoms in the topography measurements with simulated random distributions, we find statistically significant short-range correlations. Consequently, we are able to show that the dopants arrange preferably at lattice sites given by the 6 × 6-reconstruction of the underlying substrate. This selective incorporation is most likely triggered by adsorbate layers present during the ion bombardment. This study identifies low-energy ion irradiation as a promising method for controlled doping in epitaxial graphene.

  18. Atomic rearrangement at the interface of annealed ZnSe films grown on vicinal Si(001) substrates

    SciTech Connect

    Romano, L.T.; Bringans, R.D.; Knall, J.; Biegelsen, D.K.; Garcia, A.; Northrup, J.E. ); O'Keefe, M.A. )

    1994-08-15

    Significant atomic rearrangement at the interface was found to take place after post-growth annealing treatments of epitaxial ZnSe on As-passivated Si(001) substrates which were tilted by 4[degree] towards the [1[bar 1]0] direction. The thermal stability of the ZnSe/As:Si interface was studied by rapid thermal annealing at temperatures up to 960 [degree]C after growing an epitaxial GaAs cap layer to prevent evaporation of the ZnSe during the anneals. The ZnSe/As:Si interface was examined by high-resolution electron microscopy. After an anneal at 900 [degree]C the ZnSe/As:Si interface transformed from an atomically smooth interface found in the as-grown films to a facetted structure with [l brace]111[r brace]-oriented sidewalls that extended preferentially in the [1[bar 1]0] direction. The 60[degree] dislocations that were previously observed along this direc- tion combined into closely spaced pairs or into Lomer dislocations which were associated with the facets. We present a model for the atomic structure of the facetted interface which is consistent with the experimental data and satisfies electron-counting considerations. Total-energy calculations of the ZnSe/As:Si(001) interface were compared with those for the [l brace]111[r brace] interfaces seen after facetting.

  19. BARN IN SETTING FROM ADJOINING FIELD, LOOKING NORTHEAST. The photograph ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    BARN IN SETTING FROM ADJOINING FIELD, LOOKING NORTHEAST. The photograph was taken from the east side of the hedgerow along Fort Casey Road. Also shown are the mechanic’s shop, to the west of the barn; the tractor shed, directly south of the shop; and the monitor-roofed hay and lambing barn to the east. The Hugh Crockett house sat between the tractor shed and the hay and lambing barn. Only its chimney remains. - Boyer Farm, 711 South Fort Casey Road, Coupeville, Island County, WA

  20. Atomic Layer Deposition of Zirconium-Based High-k Metal Gate Oxide: Effect of Si Containing Zr Precursor.

    PubMed

    Cho, Jun Hee; Lee, Sang-Ick; Kim, Jong Hyun; Yim, Sang Jun; Shin, Hyung Soo; Han, Mi Jeong; Chae, Won Mook; Lee, Sung Duck; Ahn, Chi Young; Kim, Myong-Woon

    2015-01-01

    Zirconium based thin film have been deposited by atomic layer deposition (ALD) process using Zr and Si containing Zr precursor with ozone as oxidant. We have pursued a means to control composition by varying Zr and Si containing precursor by cycle frequency. The molar ratio of Si to Zr in the Zr based films was 0.2, 0.25, 0.33, and 0.5. Addition of Si containing Zr precursor on Zirconium based thin films was effective for the decrease of the roughness, while an increase of density. XPS analysis indicated that the addition of Si containing Zr precursors in the Zr based film formed the silicate structure. The XRD analysis of the all ZrO2-SiO2 mixed films annealed at 600 degrees C for 5 min indicated the presence of amorphous. However, the ZrO2 film showed diffraction peaks at 2θ = 30.6 degrees due to the presence of the Tetragonal ZrO2. The incorporation of Si into ZrO2 films helps stabilize an amorphous structure during deposition and annealing. The Zr based thin film (Si/Zr = 0.25) exhibited that the leakage current density was 6.2 x 10(-7) A/cm2 at a bias of - 1.5 V. PMID:26328365

  1. Atomic Layer Deposition of Zirconium-Based High-k Metal Gate Oxide: Effect of Si Containing Zr Precursor.

    PubMed

    Cho, Jun Hee; Lee, Sang-Ick; Kim, Jong Hyun; Yim, Sang Jun; Shin, Hyung Soo; Han, Mi Jeong; Chae, Won Mook; Lee, Sung Duck; Ahn, Chi Young; Kim, Myong-Woon

    2015-01-01

    Zirconium based thin film have been deposited by atomic layer deposition (ALD) process using Zr and Si containing Zr precursor with ozone as oxidant. We have pursued a means to control composition by varying Zr and Si containing precursor by cycle frequency. The molar ratio of Si to Zr in the Zr based films was 0.2, 0.25, 0.33, and 0.5. Addition of Si containing Zr precursor on Zirconium based thin films was effective for the decrease of the roughness, while an increase of density. XPS analysis indicated that the addition of Si containing Zr precursors in the Zr based film formed the silicate structure. The XRD analysis of the all ZrO2-SiO2 mixed films annealed at 600 degrees C for 5 min indicated the presence of amorphous. However, the ZrO2 film showed diffraction peaks at 2θ = 30.6 degrees due to the presence of the Tetragonal ZrO2. The incorporation of Si into ZrO2 films helps stabilize an amorphous structure during deposition and annealing. The Zr based thin film (Si/Zr = 0.25) exhibited that the leakage current density was 6.2 x 10(-7) A/cm2 at a bias of - 1.5 V.

  2. One-dimensional diffusion of Sr atoms on Sr/Si(111)-3 × 2 reconstruction surface

    NASA Astrophysics Data System (ADS)

    Du, Wenhan; Yang, Jingjing

    2016-11-01

    The electronic and geometric structures of the Sr/Si(111)-3 × 2 surface were investigated by scanning tunnelling microscopy and scanning tunnelling spectroscopy. The honeycomb-chain (HCC) model may be used to describe the reconstruction structure of the Sr/Si(111)-3 × 2 surface. Furthermore, one-dimensional (1D) concerted motion of Sr atom chains on the Sr/Si(111)-3 × 2 surface was observed at room temperature. Three reasons contribute to this 1D self-diffusion: low metal coverage of the Sr/Si(111)-3 × 2 reconstruction surface, weak interaction between the Sr and Si substrate, and surface vacancies and thermal fluctuation energy at room temperature. From this study, the origin of the long-existing blurred low energy electron diffraction pattern of alkali-earth metal induced-Si(111)3 × 2 surface was clarified, and the self-diffusion of metal atoms at room temperature also explains the common phase transition phenomenon on these reconstructed surfaces.

  3. Improved film quality of plasma enhanced atomic layer deposition SiO{sub 2} using plasma treatment cycle

    SciTech Connect

    Kim, Haiwon; Chung, Ilsub; Kim, Seokyun; Shin, Seungwoo; Jung, Wooduck; Hwang, Ryong; Jeong, Choonsik; Hwang, Hanna

    2015-01-15

    Chemical, physical, and electrical characteristics of high quality silicon dioxide (SiO{sub 2}) films grown using low temperature plasma enhanced atomic layer deposition (PE-ALD) have been investigated as a buffer layer for three dimensional vertical NAND flash memory devices. The comparative angle resolved x-ray photoelectron spectroscopy studies show the plasma treatment cycle causes to shift the core level binding energy (chemical shifts) in the SiO{sub 2} film. The wet etch rates with respect to plasma treatment cycle times were varied due to curing of the SiO{sub 2} network defects by Ar{sup +} ions and oxygen radicals. It is assumed that the angle between the bonds linking SiO{sub 4} tetrahedra is a critical point understanding the variation in wet etch rate of SiO{sub 2}. The features of wet etch rate of low temperature high quality SiO{sub 2} demonstrated lower than high temperature low-pressure chemical vapor deposition (LP-CVD) SiO{sub 2} values. In addition, the better step-coverage compared to that of the LP-CVD SiO{sub 2} film was achieved from the deep trench structure having the 20:1 aspect ratio. PE-ALD SiO{sub 2} with plasma treatment cycle showed excellent I–V properties with higher breakdown voltage compared to LP-CVD SiO{sub 2} and similar to the thermal SiO{sub 2} carrier transport plot.

  4. Atomic imaging and modeling of passivation, functionalization, and atomic layer deposition nucleation of the SiGe(001) surface via H2O2(g) and trimethylaluminum dosing

    NASA Astrophysics Data System (ADS)

    Kaufman-Osborn, Tobin; Chagarov, Evgueni A.; Park, Sang Wook; Sahu, Bhagawan; Siddiqui, Shariq; Kummel, Andrew C.

    2014-12-01

    Passivation, functionalization, and atomic layer deposition (ALD) via H2O2(g) and trimethylaluminum (TMA) dosing were studied on the clean Si0.6Ge0.4(001) surface at the atomic level using scanning tunneling microscopy (STM) and scanning tunneling spectroscopy (STS). Chemical analysis of the surface was performed with in-situ X-ray photoelectron spectroscopy (XPS) while density functional theory (DFT) was employed to model the bonding of H2O2(g) chemisorbates to the substrate. A room temperature saturation dose of H2O2(g) covers the surface with a monolayer of sbnd OH and sbnd O chemisorbates. XPS and DFT demonstrate that the room temperature H2O2/SiGe surface is composed of only Gesbnd OH and Gesbnd O bonds while annealing induces an atomic layer exchange bringing Si to the surface to bond with sbnd OH or sbnd O while pushing Ge subsurface. The resulting Sisbnd OH and Sisbnd O surface is optimal because it can be used to nucleate high-k ALD and Si dangling bonds are readily passivated by forming gas. After H2O2(g) functionalization, TMA dosing, and a subsequent 230 °C anneal, ordering along the dimer row direction is observed on the surface. STS verifies that the TMA/H2O2/SiGe surface has an unpinned Fermi level with no states in the band gap demonstrating the ability to serve as an ideal template for further high-k deposition.

  5. Probabilistic seismic hazard assessment of Himachal Pradesh and adjoining regions

    NASA Astrophysics Data System (ADS)

    Patil, Nilesh Shaligram; Das, Josodhir; Kumar, Ashwani; Rout, Madan Mohan; Das, Ranjit

    2014-02-01

    Seismically active Himachal Pradesh and adjoining regions comprising Himalayan orogenic belt with the experience of the great Kangra earthquake of 1905, has high potential for river valley projects. There are already operating hydropower projects, some under construction and a few more coming up. In view of this it is important to know the ground motion nature for various locales. The present study is about estimation of Peak Ground Acceleration (PGA) for the state of Himachal Pradesh and adjoining regions using probabilistic seismic hazard analysis (PSHA) approach. Standard procedure for PSHA has been adopted for this study and peak ground motion has been estimated for 10% and 2% probability of exceedance in 50 years at the bed rock level considering two cases: (i) varying b-value for each source zone, (ii) constant b-value for each source zone. For 10% probability of exceedance in 50 years, the PGA values vary from 0.096 to 0.15 g and 0.09 to 0.26 g considering varying b-value, and constant b-value, respectively. In case of 2% probability of exceedance in 50 years, the PGA varies between 0.07 to 0.24 g considering varying b-values and 0.14 to 0.37 g considering constant b-values. Higher PGA values are observed in the southeast part considering varying b-values whereas the region situated around Kaurik Fault System (KFS) has shown higher PGA values in case of constant b-value.

  6. Tuning electronic and magnetic properties of blue phosphorene by doping Al, Si, As and Sb atom: A DFT calculation

    NASA Astrophysics Data System (ADS)

    Sun, Minglei; Hao, Yitong; Ren, Qingqiang; Zhao, Yiming; Du, Yanhui; Tang, Wencheng

    2016-09-01

    Using density functional theory computations, we systematically investigated the structural, electronic and magnetic properties of Al, Si, As and Sb doped blue phosphorene. The electronic properties of blue phosphorene can be effectively turned by substitutional doping. Especially, Al and Sb lead to an indirect-to-direct-gap transition. The interaction between the impurity and P atoms should be responsible for the transition. In addition, blue phosphorene can exhibit dilute magnetic semiconductor property with doping of Si impurity. The magnetic moment in Si-substituted blue phosphorene predominantly originates from the hybridization of Si-s pz and P-pz orbitals. These results provide many useful applications of blue phosphorene in electronics, optoelectronics and spintronics.

  7. Nanopatterning on silicon surface using atomic force microscopy with diamond-like carbon (DLC)-coated Si probe

    PubMed Central

    2011-01-01

    Atomic force microscope (AFM) equipped with diamond-like carbon (DLC)-coated Si probe has been used for scratch nanolithography on Si surfaces. The effect of scratch direction, applied tip force, scratch speed, and number of scratches on the size of the scratched geometry has been investigated. The size of the groove differs with scratch direction, which increases with the applied tip force and number of scratches but decreases slightly with scratch speed. Complex nanostructures of arrays of parallel lines and square arrays are further fabricated uniformly and precisely on Si substrates at relatively high scratch speed. DLC-coated Si probe has the potential to be an alternative in AFM-based scratch nanofabrication on hard surfaces. PMID:21888633

  8. Distribution of Al atoms in the clathrate-I phase Ba8AlxSi46-x at x = 6.9.

    PubMed

    Bobnar, Matej; Böhme, Bodo; Wedel, Michael; Burkhardt, Ulrich; Ormeci, Alim; Prots, Yurii; Drathen, Christina; Liang, Ying; Nguyen, Hong Duong; Baitinger, Michael; Grin, Yuri

    2015-07-28

    The clathrate-I phase Ba8AlxSi46-x has been structurally characterized at the composition x = 6.9 (space group Pm3[combining macron]n, no. 223, a = 10.4645(2) Å). A crystal structure model comprising the distribution of aluminium and silicon atoms in the clathrate framework was established: 5.7 Al atoms and 0.3 Si atoms occupy the crystallographic site 6c, while 1.2 Al atoms and 22.8 Si atoms occupy site 24k. The atomic distribution was established based on a combination of (27)Al and (29)Si NMR experiments, X-ray single-crystal diffraction and wavelength-dispersive X-ray spectroscopy.

  9. Distribution of Al atoms in the clathrate-I phase Ba8AlxSi46-x at x = 6.9.

    PubMed

    Bobnar, Matej; Böhme, Bodo; Wedel, Michael; Burkhardt, Ulrich; Ormeci, Alim; Prots, Yurii; Drathen, Christina; Liang, Ying; Nguyen, Hong Duong; Baitinger, Michael; Grin, Yuri

    2015-07-28

    The clathrate-I phase Ba8AlxSi46-x has been structurally characterized at the composition x = 6.9 (space group Pm3[combining macron]n, no. 223, a = 10.4645(2) Å). A crystal structure model comprising the distribution of aluminium and silicon atoms in the clathrate framework was established: 5.7 Al atoms and 0.3 Si atoms occupy the crystallographic site 6c, while 1.2 Al atoms and 22.8 Si atoms occupy site 24k. The atomic distribution was established based on a combination of (27)Al and (29)Si NMR experiments, X-ray single-crystal diffraction and wavelength-dispersive X-ray spectroscopy. PMID:26085288

  10. Interaction transfer of silicon atoms forming Co silicide for Co/√(3)×√(3)R30°-Ag/Si(111) and related magnetic properties

    SciTech Connect

    Chang, Cheng-Hsun-Tony; Fu, Tsu-Yi; Tsay, Jyh-Shen

    2015-05-07

    Combined scanning tunneling microscopy, Auger electron spectroscopy, and surface magneto-optic Kerr effect studies were employed to study the microscopic structures and magnetic properties for ultrathin Co/√(3)×√(3)R30°-Ag/Si(111). As the annealing temperature increases, the upward diffusion of Si atoms and formation of Co silicides occurs at temperature above 400 K. Below 600 K, the √(3)×√(3)R30°-Ag/Si(111) surface structure persists. We propose an interaction transferring mechanism of Si atoms across the √(3)×√(3)R30°-Ag layer. The upward transferred Si atoms react with Co atoms to form Co silicide. The step height across the edge of the island, a separation of 0.75 nm from the analysis of the 2 × 2 structure, and the calculations of the normalized Auger signal serve as strong evidences for the formation of CoSi{sub 2} at the interface. The interaction transferring mechanism for Si atoms enhances the possibility of interactions between Co and Si atoms. The smoothness of the surface is advantage for that the easy axis of magnetization for Co/√(3)×√(3)R30°-Ag/Si(111) is in the surface plane. This provides a possible way of growing flat magnetic layers on silicon substrate with controllable silicide formation and shows potential applications in spintronics devices.

  11. Modelling of 'sub-atomic' contrast resulting from back-bonding on Si(111)-7×7.

    PubMed

    Sweetman, Adam; Jarvis, Samuel P; Rashid, Mohammad A

    2016-01-01

    It has recently been shown that 'sub-atomic' contrast can be observed during NC-AFM imaging of the Si(111)-7×7 substrate with a passivated tip, resulting in triangular shaped atoms [Sweetman et al. Nano Lett. 2014, 14, 2265]. The symmetry of the features, and the well-established nature of the dangling bond structure of the silicon adatom means that in this instance the contrast cannot arise from the orbital structure of the atoms, and it was suggested by simple symmetry arguments that the contrast could only arise from the backbonding symmetry of the surface adatoms. However, no modelling of the system has been performed in order to understand the precise origin of the contrast. In this paper we provide a detailed explanation for 'sub-atomic' contrast observed on Si(111)-7×7 using a simple model based on Lennard-Jones potentials, coupled with a flexible tip, as proposed by Hapala et al. [Phys. Rev. B 2014, 90, 085421] in the context of interpreting sub-molecular contrast. Our results show a striking similarity to experimental results, and demonstrate how 'sub-atomic' contrast can arise from a flexible tip exploring an asymmetric potential created due to the positioning of the surrounding surface atoms.

  12. Modelling of 'sub-atomic' contrast resulting from back-bonding on Si(111)-7×7.

    PubMed

    Sweetman, Adam; Jarvis, Samuel P; Rashid, Mohammad A

    2016-01-01

    It has recently been shown that 'sub-atomic' contrast can be observed during NC-AFM imaging of the Si(111)-7×7 substrate with a passivated tip, resulting in triangular shaped atoms [Sweetman et al. Nano Lett. 2014, 14, 2265]. The symmetry of the features, and the well-established nature of the dangling bond structure of the silicon adatom means that in this instance the contrast cannot arise from the orbital structure of the atoms, and it was suggested by simple symmetry arguments that the contrast could only arise from the backbonding symmetry of the surface adatoms. However, no modelling of the system has been performed in order to understand the precise origin of the contrast. In this paper we provide a detailed explanation for 'sub-atomic' contrast observed on Si(111)-7×7 using a simple model based on Lennard-Jones potentials, coupled with a flexible tip, as proposed by Hapala et al. [Phys. Rev. B 2014, 90, 085421] in the context of interpreting sub-molecular contrast. Our results show a striking similarity to experimental results, and demonstrate how 'sub-atomic' contrast can arise from a flexible tip exploring an asymmetric potential created due to the positioning of the surrounding surface atoms. PMID:27547610

  13. Impact of oxygen bonding on the atomic structure and photoluminescence properties of Si-rich silicon nitride thin films

    SciTech Connect

    Nguyen, P. D.; Sunding, M. F.; Vestland, L. O.; Finstad, T. G.; Olsen, A.; Kepaptsoglou, D. M.; Ramasse, Q. M.

    2012-10-01

    The atomic structure and optical properties of Si-rich silicon nitride thin films have been for decades the subject of intense research, both theoretically and experimentally. It has been established in particular that modifying the chemical composition of this material (e.g., the Si excess concentration) can lead to dramatic differences in its physical, optical, and electrical properties. The present paper reports on how the incorporation of oxygen into silicon nitride networks influences their chemical bonding and photoluminescence properties. Here, by using a combination of analytical scanning transmission electron microscopy and x-ray photoelectron spectroscopy it is demonstrated that the structure of Si-rich silicon nitride with low O content can be described by the co-existence of Si nanocrystals in a Si{sub 3}N{sub 4} matrix, with occasional localized nano-regions of a Si{sub 2}ON{sub 2} phase, depending on the amount of excess Si. Furthermore, it is shown that the structure of silicon nitride with high O content can be adequately described by a so-called random bonding model, according to which the material consists in bonded networks of randomly distributed tetrahedral SiO{sub x}N{sub 4-x} (where x = 0, 1, 2, 3, and 4). Photoluminescence measurements indicate that the effect of O is to introduce a gap state in the band gap of Si{sub 3}N{sub 4} matrix. When a large amount of O is introduced, on the other hand, the photoluminescence measurements are in agreement with a shifted conduction band minimum in the dielectric. For both cases (high and low O content), Si dangling bonds were found to give rise to the deep level in the band gap of the nitride matrix, causing the dominant emission band in the photoluminescence of the films.

  14. Band alignment of atomic layer deposited (HfZrO{sub 4}){sub 1−x}(SiO{sub 2}){sub x} gate dielectrics on Si (100)

    SciTech Connect

    Heo, Sung; Tahir, Dahlang; Chung, Jae Gwan; Lee, Jae Cheol; Kim, KiHong; Lee, Junho; Lee, Hyung-Ik; Park, Gyeong Su; Oh, Suhk Kun; Kang, Hee Jae; Choi, Pyungho; Choi, Byoung-Deog

    2015-11-02

    The band alignment of atomic layer deposited (HfZrO{sub 4}){sub 1−x}(SiO{sub 2}){sub x} (x = 0, 0.10, 0.15, and 0.20) gate dielectric thin films grown on Si (100) was obtained by using X-ray photoelectron spectroscopy and reflection electron energy loss spectroscopy. The band gap, valence band offset, and conduction band offset values for HfZrO{sub 4} silicate increased from 5.4 eV to 5.8 eV, from 2.5 eV to 2.75 eV, and from 1.78 eV to 1.93 eV, respectively, as the mole fraction (x) of SiO{sub 2} increased from 0.1 to 0.2. This increase in the conduction band and valence band offsets, as a function of increasing SiO{sub 2} mole fraction, decreased the gate leakage current density. As a result, HfZrO{sub 4} silicate thin films were found to be better for advanced gate stack applications because they had adequate band gaps to ensure sufficient conduction band offsets and valence band offsets to Si.

  15. H atom adsorption and diffusion on Si(110)-(1×1) and (2×1) surfaces.

    PubMed

    Brázdová, Veronika; Bowler, David R

    2011-06-21

    We present a periodic density-functional study of hydrogen adsorption and diffusion on the Si(110)-(1×1) and (2×1) surfaces, and identify a local reconstruction that stabilizes the clean Si(110)-(1×1) by 0.51 eV. Hydrogen saturates the dangling bonds of surface Si atoms on both reconstructions and the different structures can be identified from their simulated scanning tunneling microscopy/current image tunneling spectroscopy (STM/CITS) images. Hydrogen diffusion on both reconstructions will proceed preferentially along zigzag rows, in between two adjacent rows. The mobility of the hydrogen atom is higher on the (2×1) reconstruction. Diffusion of a hydrogen vacancy on a monohydride Si(110) surface will proceed along one zigzag row and is slightly more difficult (0.2 eV and 0.6 eV on (1×1) and (2×1), respectively) than hydrogen atom diffusion on the clean surface.

  16. Neutron diffraction determination of hydrogen atom locations in the α(TiCrSiO) 1/1 crystal approximant

    NASA Astrophysics Data System (ADS)

    Kim, J. Y.; Kim, W. J.; Gibbons, P. C.; Kelton, K. F.; Yelon, W. B.

    1999-08-01

    Titanium/zirconium-based quasicrystals and their related crystal approximants have been identified as potential new materials for hydrogen storage applications. To better understand the local chemistry and atomic ordering in these phases, preferential interstitial sites for hydrogen/deuterium were determined for α(TiCrSiO). This is a bcc 1/1 crystal approximant to the icosahedral quasicrystal phase that contains a two-shell, Mackay-icosahedral cluster of atoms at each bcc site. It absorbs hydrogen or deuterium, without formation of other hydride phases, to a maximum hydrogen to metal atom ratio (H/M) of 0.26. For fully deuterated samples, both tetrahedral and octahedral interstitial sites are occupied with fractions of 0.14 and 0.12, respectively. Here, the hydrogen/deuterium sites are determined from a Rietveld analysis of x-ray and neutron powder diffraction data taken from samples of α(TiCrSiO) loaded with deuterium. Only the octahedral sites are occupied in the partially deuterated samples (D/M=0.11). A decrease in the oxygen concentration below the stoichiometric value for α(TiCrSiO) leads to an increase in the total amount of hydrogen that can be absorbed, suggesting that these interstitial atoms are competing for the same octahedral interstitial sites.

  17. Conductance decay of a surface hydrogen tunneling junction fabricated along a Si(001)- (2×1) -H atomic wire

    NASA Astrophysics Data System (ADS)

    Kawai, Hiroyo; Yeo, Yong Kiat; Saeys, Mark; Joachim, Christian

    2010-05-01

    On a Si(001)- (2×1) -H substrate, electrons tunneling through hydrogen atomic junctions fabricated between two surface dangling-bond (DB) wires are theoretically investigated using the elastic-scattering quantum-chemistry method. The surface states introduced in the Si band gap by removing H atoms from a Si(001)- (2×1) -H surface were calculated and also analyzed using a simple tight-binding model. The two-channel surface conductance of a DB wire results from a combination of through-space and through-lattice electronic couplings between DB states. The conductance of the DB wire-H-junction-DB wire structure decreases exponentially with the length of H junction with an inverse decay rate ranging from 0.20 to 0.23Å-1 , depending on the energy. When the DB wire-H-junction-DB wire structure is contacted by Au nanoelectrodes, the transmission resonances corresponding to the DB wire states split, demonstrating a coupling of the DB wires through short surface hydrogen atomic junctions. This splitting decreases with the length of H junction between the DB wires with an inverse decay length ranging from 0.22 to 0.44Å-1 , indicating that such an atomic scale surface tunneling junction is not a very good insulator.

  18. Determination of the atomic weight of 28Si-enriched silicon for a revised estimate of the Avogadro constant.

    PubMed

    Yang, Lu; Mester, Zoltán; Sturgeon, Ralph E; Meija, Juris

    2012-03-01

    The much anticipated overhaul of the International System of Units (SI) will result in new definitions of base units in terms of fundamental constants. However, redefinition of the kilogram in terms of the Planck constant (h) cannot proceed without consistency between the Avogadro and Planck constants, which are both related through the Rydberg constant. In this work, an independent assessment of the atomic weight of silicon in a highly enriched (28)Si crystal supplied by the International Avogadro Coordination (IAC) was performed. This recent analytical approach, based on dissolution with NaOH and its isotopic characterization by multicollector inductively coupled plasma mass spectrometry, is critically evaluated. The resultant atomic weight A(r)(Si) = 27.976 968 39(24)(k=1) differs significantly from the most recent value of A(r)(Si) = 27.976 970 27(23)(k=1). Using the results generated herein for A(r)(Si) along with other IAC measurement results for mass, volume, and the lattice spacing, the estimate of the Avogadro constant becomes N(A) = 6.022 140 40(19) × 10(23) mol(-1).

  19. Conductive atomic force microscopy studies on the transformation of GeSi quantum dots to quantum rings.

    PubMed

    Zhang, S L; Xue, F; Wu, R; Cui, J; Jiang, Z M; Yang, X J

    2009-04-01

    Conductive atomic force microscopy has been employed to study the topography and conductance distribution of individual GeSi quantum dots (QDs) and quantum rings (QRs) during the transformation from QDs to QRs by depositing an Si capping layer on QDs. The current distribution changes significantly with the topographic transformation during the Si capping process. Without the capping layer, the QDs are dome-shaped and the conductance is higher at the ring region between the center and boundary than that at the center. After capping with 0.32 nm Si, the shape of the QDs changes to pyramidal and the current is higher at both the center and the arris. When the Si capping layer increases to 2 nm, QRs are formed and the current of individual QRs is higher at the rim than that at the central hole. By comparing the composition distributions obtained by scanning Auger microscopy and atomic force microscopy combined with selective chemical etching, the origin of the current distribution change is discussed.

  20. Anisotropic Strain Effect on Morphology and Atomic Structure of Vicinal Si(001) Surface

    NASA Astrophysics Data System (ADS)

    Chang, C. S.; Tsong, Tien T.

    1997-03-01

    On vicinal Si(001) surfaces, dependence of growth morphology on the applied strain direction and formation of vacancy lines from Ag-induced missing dimer vacancies are studied. Both phenomena are intimately related to the anisotropic nature of the strain field which originates from the surface dimerization. Strain relief mechanism, reflecting on the surface morphology, is shown to be different in two orthogonal directions. Normal to the steps, step-pair bunching and waving lead to formation of hillocks and pits. Along the step direction, bending of step pairs forms a cusp which later develops into a deep groove. Toward the atomic scale, the formation of the vacancy lines is driven by the short-range attractive interaction between the vacancies in adjacent dimer rows and the long-range repulsive interaction between them in the same dimer row. A full form and magnitudes of the interactions are derived from the thermally-excited wandering of the vacancy lines formed by a nominal amount of Ag depositing onto the surface.

  1. Local atomic structure analysis of SiC interface with oxide using chemical-state-selective X-ray absorption spectroscopy

    NASA Astrophysics Data System (ADS)

    Isomura, Noritake; Murai, Takaaki; Oji, Hiroshi; Nomoto, Toyokazu; Watanabe, Yukihiko; Kimoto, Yasuji

    2016-10-01

    A local atomic structure analysis of the interface between chemical vapor-deposited SiO2 and 4H-SiC was achieved via a combination of chemical-state-selective X-ray absorption spectroscopy and the use of a sample with a very thin oxide film. The Si K-edge spectrum, which monitors the SiC-assigned Auger peak, allows the SiC side of the SiO2/SiC interface to be selectively measured through the SiO2 film. We estimate the coordination number of the first nearest neighbor to be reduced by 17% with respect to the SiC bulk. This suggests that C vacancy defects exist at the SiC side of the interface.

  2. Integration of fiber-coupled high-Q SiN{sub x} microdisks with atom chips

    SciTech Connect

    Barclay, Paul E.; Srinivasan, Kartik; Painter, Oskar; Lev, Benjamin; Mabuchi, Hideo

    2006-09-25

    Micron scale silicon nitride (SiN{sub x}) microdisk optical resonators are demonstrated with Q=3.6x10{sup 6} and an effective mode volume of 15({lambda}/n){sup 3} at near-visible wavelengths. A hydrofluoric acid wet etch provides sensitive tuning of the microdisk resonances, and robust mounting of a fiber taper provides efficient fiber optic coupling to the microdisks while allowing unfettered optical access for laser cooling and trapping of atoms. Measurements indicate that cesium adsorption on the SiN{sub x} surfaces significantly red detunes the microdisk resonances. Parallel integration of multiple (10) microdisks with a single fiber taper is also demonstrated.

  3. Binary functionalization of H:Si(111) surfaces by alkyl monolayers with different linker atoms enhances monolayer stability and packing.

    PubMed

    Arefi, Hadi H; Nolan, Michael; Fagas, Giorgos

    2016-05-14

    Alkyl monolayer modified Si forms a class of inorganic-organic hybrid materials with applications across many technologies such as thin-films, fuel/solar-cells and biosensors. Previous studies have shown that the linker atom, through which the monolayer binds to the Si substrate, and any tail group in the alkyl chain, can tune the monolayer stability and electronic properties. In this paper we study the H:Si(111) surface functionalized with binary SAMs: these are composed of alkyl chains that are linked to the surface by two different linker groups. Aiming to enhance SAM stability and increase coverage over singly functionalized Si, we examine with density functional theory simulations that incorporate vdW interactions, a range of linker groups which we denote as -X-(alkyl) with X = CH2, O(H), S(H) or NH(2) (alkyl = C6 and C12 chains). We show how the stability of the SAM can be enhanced by adsorbing alkyl chains with two different linkers, e.g. Si-[C, NH]-alkyl, through which the adsorption energy is increased compared to functionalization with the individual -X-alkyl chains. Our results show that it is possible to improve stability and optimum coverage of alkyl functionalized SAMs linked through a direct Si-C bond by incorporating alkyl chains linked to Si through a different linker group, while preserving the interface electronic structure that determines key electronic properties. This is important since any enhancement in stability and coverage to give more densely packed monolayers will result in fewer defects. We also show that the work function can be tuned within the interval of 3.65-4.94 eV (4.55 eV for bare H:Si(111)).

  4. Observation of the atomic structure of ß'-SiAlON using three generations of high resolution electron microscopes

    NASA Astrophysics Data System (ADS)

    Thorel, A.; Ciston, J.; Bartel, T.; Song, C.-Y.; Dahmen, U.

    2013-04-01

    The structure of a ß‧-SiAlON (Si5.6Al0.4O0.4N7.6) has been observed using three generations of unique high resolution microscopes spanning over three decades of development in instrumentation - the Atomic Resolution Microscope (ARM), the One Angstrom Microscope (OAM) and the Transmission Electron Aberration-corrected Microscope (TEAM). The information limits of these microscopes are 0.16, 0.08 and 0.05 nm respectively. Observations along ⟨0 0 0 1⟩ at Scherzer defocus for each microscope demonstrate a drastic increase in structural information. Images taken on TEAM show clearly resolved atomic columns whereas the ARM images were only indirectly related to the structure. Nevertheless, the loss of the six-fold symmetry associated with the O/N and Al/Si substitutions was already visible on images taken on the ARM, and an associated ∼25 pm displacement of the O substituting for N in some of the 2c Wyckoff positions of the SiN unit cell was measured on exit wave reconstructions obtained from through focal series on the OAM. This paper illustrates how progress in instrumentation impacts our analysis and understanding of materials.

  5. A molecular dynamics study of the atomic structure of (CaO)x(SiO2)1-x glasses.

    PubMed

    Mead, Robert N; Mountjoy, Gavin

    2006-07-27

    The local atomic environment of Ca in (CaO)x(SiO2)1-x glasses is of interest because of the role of Ca in soda-lime glass, the application of calcium silicate glasses as biomaterials, and the previous experimental measurement of the Ca-Ca correlation in CaSiO(3) glass. Molecular dynamics has been used to obtain models of (CaO)x(SiO2)1-x glasses with x = 0, 0.1, 0.2, 0.3, 0.4, and 0.5, and with approximately 1000 atoms and size approximately 25 A. As expected, the models contain a tetrahedral silica network, the connectivity of which decreases as x increases. In the glass-forming region, i.e., x = 0.4 and 0.5, Ca has a mixture of 6- and 7-fold coordination. Bridging oxygen makes an important contribution to the coordination of Ca, with most bridging oxygens coordinated to 2 Si plus 1 Ca. The x = 0.5 model is in reasonable agreement with previous experimental studies, and does not substantiate the previous theory of cation ordering, which predicted Ca arranged in sheets. In the phase-separated region, i.e., x = 0.1 and 0.2, there is marked clustering of Ca.

  6. Site-Specific Atomic and Electronic Structure Analysis of Epitaxial Silicon Oxynitride Thin Film on SiC(0001) by Photoelectron and Auger Electron Diffractions

    NASA Astrophysics Data System (ADS)

    Maejima, Naoyuki; Matsui, Fumihiko; Matsui, Hirosuke; Goto, Kentaro; Matsushita, Tomohiro; Tanaka, Satoru; Daimon, Hiroshi

    2014-04-01

    The film and interface structures of epitaxial silicon oxynitride (SiON) thin film grown on a SiC(0001) surface were investigated by photoelectron diffraction. Forward focusing peaks (FFPs) corresponding to the directions from the photoelectron emitter atom to the surrounding atoms appeared in the photoelectron intensity angular distribution (PIAD). By comparing N 1s PIAD with those of Si 2p and C 1s, we confirmed that the nitrogen atoms at SiON/SiC interface replace carbon atoms at stacking fault sites. Two kinds of oxygen atom sites exist in the previously proposed model [T. Shirasawa et al.: Phys. Rev. Lett. 98, 136105 (2007)]. FFP corresponding to Si-O-Si perpendicular bonds was observed in the O 1s PIAD, while diffraction rings were observed in the KLL Auger electron intensity angular distribution (AIAD), which were attributed to the diffraction patterns from outermost oxygen sites. Furthermore, O K-edge X-ray absorption spectra combined with AIAD were analyzed. An electronic structure specific to each oxygen atom site was successfully separated.

  7. Core-shell Si@TiO2 nanosphere anode by atomic layer deposition for Li-ion batteries

    DOE PAGES

    Dai, Sheng

    2016-01-28

    Silicon (Si) is regarded as next-generation anode for high-energy lithium-ion batteries (LIBs) due to its high Li storage capacity (4200 mA h g-1). However, the mechanical degradation and resultant capacity fade critically hinder its practical application. In this regard, we demonstrate that nanocoating of Si spheres with a 3 nm titanium dioxide (TiO2) layer via atomic layer deposition (ALD) can utmostly balance the high conductivity and the good structural stability to improve the cycling stability of Si core material. The resultant sample, Si@TiO2-3 nm core–shell nanospheres, exhibits the best electrochemical performance of all with a highest initial Coulombic efficiency andmore » specific charge capacity retention after 50 cycles at 0.1C (82.39% and 1580.3 mA h g-1). In addition to making full advantage of the ALD technique, we believe that our strategy and comprehension in coating the electrode and the active material could provide a useful pathway towards enhancing Si anode material itself and community of LIBs.« less

  8. Core-shell Si@TiO2 nanosphere anode by atomic layer deposition for Li-ion batteries

    NASA Astrophysics Data System (ADS)

    Bai, Ying; Yan, Dong; Yu, Caiyan; Cao, Lina; Wang, Chunlei; Zhang, Jinshui; Zhu, Huiyuan; Hu, Yong-Sheng; Dai, Sheng; Lu, Junling; Zhang, Weifeng

    2016-03-01

    Silicon (Si) has been regarded as next-generation anode for high-energy lithium-ion batteries (LIBs) due to its high Li storage capacity (4200 mA h g-1). However, the mechanical degradation and resultant capacity fade critically hinder its practical application. In this regard, we demonstrate that nanocoating of Si spheres with a 3 nm titanium dioxide (TiO2) layer via atomic layer deposition (ALD) can utmostly balance the high conductivity and the good structural stability to improve the cycling stability of Si core material. The resultant sample, Si@TiO2-3 nm core-shell nanospheres, exhibits the best electrochemical performance of all with a highest initial Coulombic efficiency and specific charge capacity retention after 50 cycles at 0.1C (82.39% and 1580.3 mA h g-1). In addition to making full advantage of the ALD technique, we believe that our strategy and comprehension in coating the electrode and the active material could provide a useful pathway towards enhancing Si anode material itself and community of LIBs.

  9. Atomic Control Of Water Interaction With Biocompatible Surfaces: The Case Of SiC(001)

    SciTech Connect

    Cicero, G; Catellani, A; Galli, G

    2004-07-19

    The interaction of water with Si- and C- terminated {beta}-SiC(001) surfaces was investigated by means of ab initio molecular dynamics simulations. Irrespective of coverage, varied from 1/4 to 1 monolayer, we found that water dissociates on the Si-terminated surface, substantially modifying the clean surface reconstruction, while the C-terminated surface is nonreactive and hydrophobic. Based on our results, we propose that STM images and photoemission experiments may detect specific changes induced by water on both the structural and electronic properties of SiC(001) surfaces.

  10. Plasmonic properties of Ag nanoparticles embedded in GeO2-SiO2 matrix by atom beam sputtering.

    PubMed

    Mohapatra, Satyabrata

    2016-02-01

    Nanocomposite thin films containing Ag nanoparticles embedded in the GeO2-SiO2 matrix were synthesized by the atom beam co-sputtering technique. The structural, optical and plasmonic properties and the chemical composition of the nanocomposite thin films were studied by transmission electron microscopy (TEM) with energy dispersive X-ray spectroscopy (EDX), UV-visible absorption spectroscopy and X-ray photoelectron spectroscopy (XPS). UV-visible absorption studies on Ag-SiO2 nanocomposites revealed the presence of a strong localized surface plasmon resonance (LSPR) peak characteristic of Ag nanoparticles at 413 nm, which showed a blue shift of 26 nm (413 to 387 nm) along with a significant broadening and drastic decrease in intensity with the incorporation of 16 at% of Ge into the SiO2 matrix. TEM studies on Ag-GeO2-SiO2 nanocomposite thin films confirmed the presence of Ag nanoparticles with an average size of 3.8 nm in addition to their aggregates with an average size of 16.2 nm. Thermal annealing in air resulted in strong enhancement in the intensity of the LSPR peak, which showed a regular red shift of 51 nm (from 387 to 438 nm) with the increase in annealing temperature up to 500 °C. XPS studies showed that annealing in air resulted in oxidation of excess Ge atoms in the nanocomposite into GeO2. Our work demonstrates the possibility of controllably tuning the LSPR of Ag nanoparticles embedded in the GeO2-SiO2 matrix by single-step thermal annealing, which is interesting for optical applications.

  11. Atomic structure and dehydration mechanism of amorphous silica: Insights from 29Si and 1H solid-state MAS NMR study of SiO2 nanoparticles

    NASA Astrophysics Data System (ADS)

    Kim, Hyun Na; Lee, Sung Keun

    2013-11-01

    Detailed knowledge of the atomic structure of hydrous species on surface of amorphous silica and the effect of temperature and particle size on their atomic configurations are essential to understand the nature of fluids-amorphous silicates interactions and the dehydration processes in the amorphous oxides. Here, we report the 29Si, 1H MAS, and 1H-29Si heteronuclear correlation (HetCor) NMR spectra of 7 nm and 14 nm amorphous silica nanoparticles—a model system for natural amorphous silica—where previously unknown details of changes in their atomic structures with varying dehydration temperature and particle size are revealed. Diverse hydroxyl groups with varying atomic configurations and molecular water apparently show distinct dehydration trends. The dehydration (i.e., removal of water) of amorphous silica nanoparticles mostly results in the increase of isolated silanol by removing water molecules from hydrogen-bonded silanols associated water molecules. With further increase in dehydration temperature, the intensity of isolated silanol peak decreases above ˜873 K, suggesting that the condensation of isolated silanol may occur mainly above ˜873 K. The entire dehydration (and dehydroxylation) process completes at ˜1473 K. Both the water (i.e., physisorbed water and hydrogen-bonded water) and hydrogen-bonded silanol species show a dramatic change in the slope of intensity variation at ˜873 K, indicating that most of silanols is hydrogen-bonded to water rather than to other silanols. The fraction of hydrogen-bonded proton species is also much smaller in 14 nm amorphous silica nanoparticles than in 7 nm amorphous silica nanoparticles mainly due to the presences of larger fractions of water and hydrogen-bonded silanol species. 29Si NMR results show that with increasing dehydration temperature, the fraction of Q4 species apparently increases at the expense of Q2 and Q3 species. The fractions of Q2 and Q3 structures in 7 nm amorphous silica nanoparticles are

  12. Fluorocarbon assisted atomic layer etching of SiO2 and Si using cyclic Ar/C4F8 and Ar/CHF3 plasma

    DOE PAGES

    Metzler, Dominik; Li, Chen; Engelmann, Sebastian; Bruce, Robert L.; Joseph, Eric A.; Oehrlein, Gottlieb S.

    2015-11-11

    The need for atomic layer etching (ALE) is steadily increasing as smaller critical dimensions and pitches are required in device patterning. A flux-control based cyclic Ar/C4F8 ALE based on steady-state Ar plasma in conjunction with periodic, precise C4F8 injection and synchronized plasma-based low energy Ar+ ion bombardment has been established for SiO2.1 In this work, the cyclic process is further characterized and extended to ALE of silicon under similar process conditions. The use of CHF3 as a precursor is examined and compared to C4F8. CHF3 is shown to enable selective SiO2/Si etching using a fluorocarbon (FC) film build up. Othermore » critical process parameters investigated are the FC film thickness deposited per cycle, the ion energy, and the etch step length. Etching behavior and mechanisms are studied using in situ real time ellipsometry and X-ray photoelectron spectroscopy. Silicon ALE shows less self-limitation than silicon oxide due to higher physical sputtering rates for the maximum ion energies used in this work, ranged from 20 to 30 eV. The surface chemistry is found to contain fluorinated silicon oxide during the etching of silicon. As a result, plasma parameters during ALE are studied using a Langmuir probe and establish the impact of precursor addition on plasma properties.« less

  13. Two-Dimensional Superconductor with a Giant Rashba Effect: One-Atom-Layer Tl-Pb Compound on Si(111).

    PubMed

    Matetskiy, A V; Ichinokura, S; Bondarenko, L V; Tupchaya, A Y; Gruznev, D V; Zotov, A V; Saranin, A A; Hobara, R; Takayama, A; Hasegawa, S

    2015-10-01

    A one-atom-layer compound made of one monolayer of Tl and one-third monolayer of Pb on a Si(111) surface having √3×√3 periodicity was found to exhibit a giant Rashba-type spin splitting of metallic surface-state bands together with two-dimensional superconducting transport properties. Temperature-dependent angle-resolved photoelectron spectroscopy revealed an enhanced electron-phonon coupling for one of the spin-split bands. In situ micro-four-point-probe conductivity measurements with and without magnetic field demonstrated that the (Tl, Pb)/Si(111) system transformed into the superconducting state at 2.25 K, followed by the Berezinskii-Kosterlitz-Thouless mechanism. The 2D Tl-Pb compound on Si(111) is believed to be the prototypical object for prospective studies of intriguing properties of the superconducting 2D system with lifted spin degeneracy, bearing in mind that its composition, atomic and electron band structures, and spin texture are already well established.

  14. Molecular dynamics modeling of atomic displacement cascades in 3C-SiC: Comparison of interatomic potentials

    NASA Astrophysics Data System (ADS)

    Samolyuk, G. D.; Osetsky, Y. N.; Stoller, R. E.

    2015-10-01

    We used molecular dynamics modeling of atomic displacement cascades to characterize the nature of primary radiation damage in 3C-SiC. We demonstrated that the most commonly used interatomic potentials are inconsistent with ab initio calculations of defect energetics. Both the Tersoff potential used in this work and a modified embedded-atom method potential reveal a barrier to recombination of the carbon interstitial and carbon vacancy which is much higher than the density functional theory (DFT) results. The barrier obtained with a newer potential by Gao and Weber is closer to the DFT result. This difference results in significant differences in the cascade production of point defects. We have completed both 10 keV and 50 keV cascade simulations in 3C-SiC at a range of temperatures. In contrast to the Tersoff potential, the Gao-Weber potential produces almost twice as many C vacancies and interstitials at the time of maximum disorder (∼0.2 ps) but only about 25% more stable defects at the end of the simulation. Only about 20% of the carbon defects produced with the Tersoff potential recombine during the in-cascade annealing phase, while about 60% recombine with the Gao-Weber potential. The Gao-Weber potential appears to give a more realistic description of cascade dynamics in SiC, but still has some shortcomings when the defect migration barriers are compared to the ab initio results.

  15. Atomic layer deposition of ZnO on thermal SiO2 and Si surfaces using N2-diluted diethylzinc and H2O2 precursors

    NASA Astrophysics Data System (ADS)

    Qian, Ke-Jia; Chen, Sun; Zhu, Bao; Chen, Lin; Ding, Shi-Jin; Lu, Hong-Liang; Sun, Qing-Qing; Zhang, David Wei; Chen, Zhenyi

    2012-03-01

    ZnO nanodots are attracting more and more attention in various photoelectrical applications due to multiple excition generation. In this article, atomic layer deposition (ALD) growth of ZnO nanodots has been realized for the first time on both thermal SiO2 and Si surfaces using N2-diluted gaseous DEZn and H2O2 precursors. The experimental results indicate that the ALD ZnO exhibits a nano-crystalline film with corrugated surfaces in the case of the deposition temperature of 200 °C, likely due to concrescence among ZnO nanodots. When the deposition temperature is increased up to 300 °C, ZnO is grown in the form of well-discrete nanodots. This is due to increased desorption of the reacting molecules and a reduction of nucleation sites on the growing surfaces at 300 °C, thus leading to the reaction between DEZn and sbnd OH groups only on some favorable sites from thermodynamic and energy points of view. In terms of the thermal SiO2 surface, ZnO nanodots with a density of around 5 × 1010 cm-2 are obtained for 100 cycles. As for the Si surface, ZnO nanodots with a density as high as ˜1 × 1011 cm-2 are achieved for 50 cycles. Finally, the X-ray photoelectron spectroscopy and X-ray diffraction analyses reveal that the ALD ZnO at 300 °C is dominated by Znsbnd O bonds together with a small quantity of Znsbnd OH bonds, and the deposition temperature of 300 °C can result in preferential growth of ZnO (0 0 2) orientation and a bigger crystallite size.

  16. Epitaxial ferromagnetic Fe{sub 3}Si on GaAs(111)A with atomically smooth surface and interface

    SciTech Connect

    Liu, Y. C.; Hung, H. Y.; Kwo, J. E-mail: raynien@phys.nthu.edu.tw; Chen, Y. W.; Lin, Y. H.; Cheng, C. K.; Hong, M. E-mail: raynien@phys.nthu.edu.tw; Tseng, S. C.; Hsu, C. H. E-mail: raynien@phys.nthu.edu.tw; Chang, M. T.; Lo, S. C.

    2015-09-21

    Single crystal ferromagnetic Fe{sub 3}Si(111) films were grown epitaxially on GaAs(111)A by molecular beam epitaxy. These hetero-structures possess extremely low surface roughness of 1.3 Å and interfacial roughness of 1.9 Å, measured by in-situ scanning tunneling microscope and X-ray reflectivity analyses, respectively, showing superior film quality, comparing to those attained on GaAs(001) in previous publications. The atomically smooth interface was revealed by the atomic-resolution Z (atomic number)-contrast scanning transmission electron microscopy (STEM) images using the correction of spherical aberration (Cs)-corrected electron probe. Excellent crystallinity and perfect lattice match were both confirmed by high resolution x-ray diffraction. Measurements of magnetic property for the Fe{sub 3}Si/GaAs(111) yielded a saturation moment of 990 emu/cm{sup 3} with a small coercive field ≤1 Oe at room temperature.

  17. Fe-implanted 6H-SiC: Direct evidence of Fe{sub 3}Si nanoparticles observed by atom probe tomography and {sup 57}Fe Mössbauer spectroscopy

    SciTech Connect

    Diallo, M. L.; Fnidiki, A. Lardé, R.; Cuvilly, F.; Blum, I.; Lechevallier, L.; Debelle, A.; Thomé, L.; Viret, M.; Marteau, M.; Eyidi, D.; Declémy, A.

    2015-05-14

    In order to understand ferromagnetic ordering in SiC-based diluted magnetic semiconductors, Fe-implanted 6H-SiC subsequently annealed was studied by Atom Probe Tomography, {sup 57}Fe Mössbauer spectroscopy and SQUID magnetometry. Thanks to its 3D imaging capabilities at the atomic scale, Atom Probe Tomography appears as the most suitable technique to investigate the Fe distribution in the 6H-SiC host semiconductor and to evidence secondary phases. This study definitely evidences the formation of Fe{sub 3}Si nano-sized clusters after annealing. These clusters are unambiguously responsible for the main part of the magnetic properties observed in the annealed samples.

  18. Nature of the Insulating Ground State of the Two-Dimensional Sn Atom Lattice on SiC(0001)

    NASA Astrophysics Data System (ADS)

    Yi, Seho; Lee, Hunpyo; Choi, Jin-Ho; Cho, Jun-Hyung

    2016-07-01

    Semiconductor surfaces with narrow surface bands provide unique playgrounds to search for Mott-insulating state. Recently, a combined experimental and theoretical study of the two-dimensional (2D) Sn atom lattice on a wide-gap SiC(0001) substrate proposed a Mott-type insulator driven by strong on-site Coulomb repulsion U within a single-band Hubbard model. However, our systematic density-functional theory (DFT) study with local, semilocal, and hybrid exchange-correlation functionals shows that the Sn dangling-bond state largely hybridizes with the substrate Si 3p and C 2p states to split into three surface bands due to the crystal field. Such a hybridization gives rise to the stabilization of the antiferromagnetic order via superexchange interactions. The band gap and the density of states predicted by the hybrid DFT calculation agree well with photoemission data. Our findings not only suggest that the Sn/SiC(0001) system can be represented as a Slater-type insulator driven by long-range magnetism, but also have an implication that taking into account long-range interactions beyond the on-site interaction would be of importance for properly describing the insulating nature of Sn/SiC(0001).

  19. Vertically Oriented Growth of GaN Nanorods on Si Using Graphene as an Atomically Thin Buffer Layer.

    PubMed

    Heilmann, Martin; Munshi, A Mazid; Sarau, George; Göbelt, Manuela; Tessarek, Christian; Fauske, Vidar T; van Helvoort, Antonius T J; Yang, Jianfeng; Latzel, Michael; Hoffmann, Björn; Conibeer, Gavin; Weman, Helge; Christiansen, Silke

    2016-06-01

    The monolithic integration of wurtzite GaN on Si via metal-organic vapor phase epitaxy is strongly hampered by lattice and thermal mismatch as well as meltback etching. This study presents single-layer graphene as an atomically thin buffer layer for c-axis-oriented growth of vertically aligned GaN nanorods mediated by nanometer-sized AlGaN nucleation islands. Nanostructures of similar morphology are demonstrated on graphene-covered Si(111) as well as Si(100). High crystal and optical quality of the nanorods are evidenced through scanning transmission electron microscopy, micro-Raman, and cathodoluminescence measurements supported by finite-difference time-domain simulations. Current-voltage characteristics revealed high vertical conduction of the as-grown GaN nanorods through the Si substrates. These findings are substantial to advance the integration of GaN-based devices on any substrates of choice that sustains the GaN growth temperatures, thereby permitting novel designs of GaN-based heterojunction device concepts.

  20. Atom probe tomography of a Ti-Si-Al-C-N coating grown on a cemented carbide substrate.

    PubMed

    Thuvander, M; Östberg, G; Ahlgren, M; Falk, L K L

    2015-12-01

    The elemental distribution within a Ti-Si-Al-C-N coating grown by physical vapour deposition on a Cr-doped WC-Co cemented carbide substrate has been investigated by atom probe tomography. Special attention was paid to the coating/substrate interface region. The results indicated a diffusion of substrate binder phase elements into the Ti-N adhesion layer. The composition of this layer, and the Ti-Al-N interlayer present between the adhesion layer and the main Ti-Si-Al-C-N layer, appeared to be sub-stoichiometric. The analysis of the interlayer showed the presence of internal surfaces, possibly grain boundaries, depleted in Al. The composition of the main Ti-Al-Si-C-N layer varied periodically in the growth direction; layers enriched in Ti appeared with a periodicity of around 30 nm. Laser pulsing resulted in a good mass resolution that made it possible to distinguish between N(+) and Si(2+) at 14 Da.

  1. Nature of the Insulating Ground State of the Two-Dimensional Sn Atom Lattice on SiC(0001).

    PubMed

    Yi, Seho; Lee, Hunpyo; Choi, Jin-Ho; Cho, Jun-Hyung

    2016-01-01

    Semiconductor surfaces with narrow surface bands provide unique playgrounds to search for Mott-insulating state. Recently, a combined experimental and theoretical study of the two-dimensional (2D) Sn atom lattice on a wide-gap SiC(0001) substrate proposed a Mott-type insulator driven by strong on-site Coulomb repulsion U within a single-band Hubbard model. However, our systematic density-functional theory (DFT) study with local, semilocal, and hybrid exchange-correlation functionals shows that the Sn dangling-bond state largely hybridizes with the substrate Si 3p and C 2p states to split into three surface bands due to the crystal field. Such a hybridization gives rise to the stabilization of the antiferromagnetic order via superexchange interactions. The band gap and the density of states predicted by the hybrid DFT calculation agree well with photoemission data. Our findings not only suggest that the Sn/SiC(0001) system can be represented as a Slater-type insulator driven by long-range magnetism, but also have an implication that taking into account long-range interactions beyond the on-site interaction would be of importance for properly describing the insulating nature of Sn/SiC(0001). PMID:27465057

  2. Vertically Oriented Growth of GaN Nanorods on Si Using Graphene as an Atomically Thin Buffer Layer.

    PubMed

    Heilmann, Martin; Munshi, A Mazid; Sarau, George; Göbelt, Manuela; Tessarek, Christian; Fauske, Vidar T; van Helvoort, Antonius T J; Yang, Jianfeng; Latzel, Michael; Hoffmann, Björn; Conibeer, Gavin; Weman, Helge; Christiansen, Silke

    2016-06-01

    The monolithic integration of wurtzite GaN on Si via metal-organic vapor phase epitaxy is strongly hampered by lattice and thermal mismatch as well as meltback etching. This study presents single-layer graphene as an atomically thin buffer layer for c-axis-oriented growth of vertically aligned GaN nanorods mediated by nanometer-sized AlGaN nucleation islands. Nanostructures of similar morphology are demonstrated on graphene-covered Si(111) as well as Si(100). High crystal and optical quality of the nanorods are evidenced through scanning transmission electron microscopy, micro-Raman, and cathodoluminescence measurements supported by finite-difference time-domain simulations. Current-voltage characteristics revealed high vertical conduction of the as-grown GaN nanorods through the Si substrates. These findings are substantial to advance the integration of GaN-based devices on any substrates of choice that sustains the GaN growth temperatures, thereby permitting novel designs of GaN-based heterojunction device concepts. PMID:27124605

  3. Surface passivation of nano-textured fluorescent SiC by atomic layer deposited TiO2

    NASA Astrophysics Data System (ADS)

    Lu, Weifang; Ou, Yiyu; Jokubavicius, Valdas; Fadil, Ahmed; Syväjärvi, Mikael; Petersen, Paul Michael; Ou, Haiyan

    2016-07-01

    Nano-textured surfaces have played a key role in optoelectronic materials to enhance the light extraction efficiency. In this work, morphology and optical properties of nano-textured SiC covered with atomic layer deposited (ALD) TiO2 were investigated. In order to obtain a high quality surface for TiO2 deposition, a three-step cleaning procedure was introduced after RIE etching. The morphology of anatase TiO2 indicates that the nano-textured substrate has a much higher surface nucleated grain density than a flat substrate at the beginning of the deposition process. The corresponding reflectance increases with TiO2 thickness due to increased surface diffuse reflection. The passivation effect of ALD TiO2 thin film on the nano-textured fluorescent 6H-SiC sample was also investigated and a PL intensity improvement of 8.05% was obtained due to the surface passivation.

  4. Novel chemical route for atomic layer deposition of MoS2 thin film on SiO2/Si substrate

    NASA Astrophysics Data System (ADS)

    JinThese Authors Equally Contributed To This Work., Zhenyu; Shin, Seokhee; Kwon, Do Hyun; Han, Seung-Joo; Min, Yo-Sep

    2014-11-01

    Recently MoS2 with a two-dimensional layered structure has attracted great attention as an emerging material for electronics and catalysis applications. Although atomic layer deposition (ALD) is well-known as a special modification of chemical vapor deposition in order to grow a thin film in a manner of layer-by-layer, there is little literature on ALD of MoS2 due to a lack of suitable chemistry. Here we report MoS2 growth by ALD using molybdenum hexacarbonyl and dimethyldisulfide as Mo and S precursors, respectively. MoS2 can be directly grown on a SiO2/Si substrate at 100 °C via the novel chemical route. Although the as-grown films are shown to be amorphous in X-ray diffraction analysis, they clearly show characteristic Raman modes (E12g and A1g) of 2H-MoS2 with a trigonal prismatic arrangement of S-Mo-S units. After annealing at 900 °C for 5 min under Ar atmosphere, the film is crystallized for MoS2 layers to be aligned with its basal plane parallel to the substrate.Recently MoS2 with a two-dimensional layered structure has attracted great attention as an emerging material for electronics and catalysis applications. Although atomic layer deposition (ALD) is well-known as a special modification of chemical vapor deposition in order to grow a thin film in a manner of layer-by-layer, there is little literature on ALD of MoS2 due to a lack of suitable chemistry. Here we report MoS2 growth by ALD using molybdenum hexacarbonyl and dimethyldisulfide as Mo and S precursors, respectively. MoS2 can be directly grown on a SiO2/Si substrate at 100 °C via the novel chemical route. Although the as-grown films are shown to be amorphous in X-ray diffraction analysis, they clearly show characteristic Raman modes (E12g and A1g) of 2H-MoS2 with a trigonal prismatic arrangement of S-Mo-S units. After annealing at 900 °C for 5 min under Ar atmosphere, the film is crystallized for MoS2 layers to be aligned with its basal plane parallel to the substrate. Electronic supplementary

  5. Atomic force microscopy investigation of growth process of organic TCNQ aggregates on SiO2 and mica substrates

    NASA Astrophysics Data System (ADS)

    Huan, Qing; Hu, Hao; Pan, Li-Da; Xiao, Jiang; Du, Shi-Xuan; Gao, Hong-Jun

    2010-08-01

    Deposition patterns of tetracyanoquinodimethane (TCNQ) molecules on different surfaces are investigated by atomic force microscopy. A homemade physical vapour deposition system allows the better control of molecule deposition. Taking advantage of this system, we investigate TCNQ thin film growth on both SiO2 and mica surfaces. It is found that dense island patterns form at a high deposition rate, and a unique seahorse-like pattern forms at a low deposition rate. Growth patterns on different substrates suggest that the fractal pattern formation is dominated by molecule-molecule interaction. Finally, a phenomenal “two-branch" model is proposed to simulate the growth process of the seahorse pattern.

  6. Photoionization of atoms and small molecules using synchrotron radiation. [SF/sub 6/, SiF/sub 4/

    SciTech Connect

    Ferrett, T.A.

    1986-11-01

    The combination of synchrotron radiation and time-of-flight electron spectroscopy has been used to study the photoionization dynamics of atoms (Li) and small molecules (SF/sub 6/, SiF/sub 4/, and SO/sub 2/). Partial cross sections and angular distribution asymmetry parameters have been measured for Auger electrons and photoelectrons as functions of photon energy. Emphasis is on the basic understanding of electron correlation and resonant effects as manifested in the photoemission spectra for these systems. 254 refs., 46 figs., 10 tabs.

  7. Circuit-quantum electrodynamics with direct magnetic coupling to single-atom spin qubits in isotopically enriched {sup 28}Si

    SciTech Connect

    Tosi, Guilherme Mohiyaddin, Fahd A.; Morello, Andrea; Huebl, Hans

    2014-08-15

    Recent advances in silicon nanofabrication have allowed the manipulation of spin qubits that are extremely isolated from noise sources, being therefore the semiconductor equivalent of single atoms in vacuum. We investigate the possibility of directly coupling an electron spin qubit to a superconducting resonator magnetic vacuum field. By using resonators modified to increase the vacuum magnetic field at the qubit location, and isotopically purified {sup 28}Si substrates, it is possible to achieve coupling rates faster than the single spin dephasing. This opens up new avenues for circuit-quantum electrodynamics with spins, and provides a pathway for dispersive read-out of spin qubits via superconducting resonators.

  8. Room-temperature ferromagnetism in Cr-doped Si achieved by controlling atomic structure, Cr concentration, and carrier densities: A first-principles study

    SciTech Connect

    Wei, Xin-Yuan; Yang, Zhong-Qin; Zhu, Yan; Li, Yun

    2015-04-28

    By using first-principles calculations, we investigated how to achieve a strong ferromagnetism in Cr-doped Si by controlling the atomic structure and Cr concentration as well as carrier densities. We found that the configuration in which the Cr atom occupies the tetrahedral interstitial site can exist stably and the Cr atom has a large magnetic moment. Using this doping configuration, room-temperature ferromagnetism can be achieved in both n-type and p-type Si by tuning Cr concentration and carrier densities. The results indicate that the carrier density plays a crucial role in realizing strong ferromagnetism in diluted magnetic semiconductors.

  9. Room-temperature ferromagnetism in Cr-doped Si achieved by controlling atomic structure, Cr concentration, and carrier densities: A first-principles study

    NASA Astrophysics Data System (ADS)

    Wei, Xin-Yuan; Zhu, Yan; Yang, Zhong-Qin; Li, Yun

    2015-04-01

    By using first-principles calculations, we investigated how to achieve a strong ferromagnetism in Cr-doped Si by controlling the atomic structure and Cr concentration as well as carrier densities. We found that the configuration in which the Cr atom occupies the tetrahedral interstitial site can exist stably and the Cr atom has a large magnetic moment. Using this doping configuration, room-temperature ferromagnetism can be achieved in both n-type and p-type Si by tuning Cr concentration and carrier densities. The results indicate that the carrier density plays a crucial role in realizing strong ferromagnetism in diluted magnetic semiconductors.

  10. Examination of Short- and Long-Range Atomic Order Nanocrystalline SiC and Diamond by Powder Diffraction Methods

    NASA Technical Reports Server (NTRS)

    Palosz, B.; Grzanka, E.; Stelmakh, S.; Gierlotka, S.; Weber, H.-P.; Proffen, T.; Palosz, W.

    2002-01-01

    The real atomic structure of nanocrystals determines unique, key properties of the materials. Determination of the structure presents a challenge due to inherent limitations of standard powder diffraction techniques when applied to nanocrystals. Alternate methodology of the structural analysis of nanocrystals (several nanometers in size) based on Bragg-like scattering and called the "apparent lattice parameter" (alp) is proposed. Application of the alp methodology to examination of the core-shell model of nanocrystals will be presented. The results of application of the alp method to structural analysis of several nanopowders were complemented by those obtained by determination of the Atomic Pair Distribution Function, PDF. Based on synchrotron and neutron diffraction data measured in a large diffraction vector of up to Q = 25 Angstroms(exp -1), the surface stresses in nanocrystalline diamond and SiC were evaluated.

  11. Epitaxial strontium titanate films grown by atomic layer deposition on SrTiO{sub 3}-buffered Si(001) substrates

    SciTech Connect

    McDaniel, Martin D.; Posadas, Agham; Ngo, Thong Q.; Dhamdhere, Ajit; Smith, David J.; Demkov, Alexander A.; Ekerdt, John G.

    2013-01-15

    Epitaxial strontium titanate (STO) films have been grown by atomic layer deposition (ALD) on Si(001) substrates with a thin STO buffer layer grown by molecular beam epitaxy (MBE). Four unit cells of STO grown by MBE serve as the surface template for ALD growth. The STO films grown by ALD are crystalline as-deposited with minimal, if any, amorphous SiO{sub x} layer at the STO-Si interface. The growth of STO was achieved using bis(triisopropylcyclopentadienyl)-strontium, titanium tetraisopropoxide, and water as the coreactants at a substrate temperature of 250 Degree-Sign C. In situ x-ray photoelectron spectroscopy (XPS) analysis revealed that the ALD process did not induce additional Si-O bonding at the STO-Si interface. Postdeposition XPS analysis also revealed sporadic carbon incorporation in the as-deposited films. However, annealing at a temperature of 250 Degree-Sign C for 30 min in moderate to high vacuum (10{sup -6}-10{sup -9} Torr) removed the carbon species. Higher annealing temperatures (>275 Degree-Sign C) gave rise to a small increase in Si-O bonding, as indicated by XPS, but no reduced Ti species were observed. X-ray diffraction revealed that the as-deposited STO films were c-axis oriented and fully crystalline. A rocking curve around the STO(002) reflection gave a full width at half maximum of 0.30 Degree-Sign {+-} 0.06 Degree-Sign for film thicknesses ranging from 5 to 25 nm. Cross-sectional transmission electron microscopy revealed that the STO films were continuous with conformal growth to the substrate and smooth interfaces between the ALD- and MBE-grown STO. Overall, the results indicate that thick, crystalline STO can be grown on Si(001) substrates by ALD with minimal formation of an amorphous SiO{sub x} layer using a four-unit-cell STO buffer layer grown by MBE to serve as the surface template.

  12. Sr/Si(100)(1 × 2) reconstruction as a template for the growth of crystalline high-k films on silicon: Atomic structure and reactivity

    NASA Astrophysics Data System (ADS)

    Kuzmin, M.; Laukkanen, P.; Punkkinen, M. P. J.; Mäkelä, J.; Yasir, M.; Dahl, J.; Tuominen, M.; Kokko, K.

    2016-04-01

    Atomic structure of the Sr-adsorbed Si(100)(1 × 2) surface has been investigated by scanning tunneling microscopy (STM) and ab initio calculations. This surface reveals rows of Sr atoms between unbuckled Si dimer rows as well as an abundance of vacancy defects in the metal rows. The density of such defects can be minimized by the optimization of growth procedure; however, they cannot be avoided completely, forming vacancy lines along the [021] directions, where the neighboring vacancies are connected via the Si dimer. The origin of vacancy defects is discussed in the context of Sr/Si(100)(1 × 2) and related surfaces. In addition, the interaction of Sr/Si(100)(1 × 2) with oxygen is examined by STM directly during the exposure in the O2 gas.

  13. Silver coated platinum core-shell nanostructures on etched Si nanowires: atomic layer deposition (ALD) processing and application in SERS.

    PubMed

    Sivakov, Vladimir A; Höflich, Katja; Becker, Michael; Berger, Andreas; Stelzner, Thomas; Elers, Kai-Erik; Pore, Viljami; Ritala, Mikko; Christiansen, Silke H

    2010-06-21

    A new method to prepare plasmonically active noble metal nanostructures on large surface area silicon nanowires (SiNWs) mediated by atomic layer deposition (ALD) technology has successfully been demonstrated for applications of surface-enhanced Raman spectroscopy (SERS)-based sensing. As host material for the plasmonically active nanostructures we use dense single-crystalline SiNWs with diameters of less than 100 nm as obtained by a wet chemical etching method based on silver nitrate and hydrofluoric acid solutions. The SERS active metal nanoparticles/islands are made from silver (Ag) shells as deposited by autometallography on the core nanoislands made from platinum (Pt) that can easily be deposited by ALD in the form of nanoislands covering the SiNW surfaces in a controlled way. The density of the plasmonically inactive Pt islands as well as the thickness of noble metal Ag shell are two key factors determining the magnitude of the SERS signal enhancement and sensitivity of detection. The optimized Ag coated Pt islands on SiNWs exhibit great potential for ultrasensitive molecular sensing in terms of high SERS signal enhancement ability, good stability and reproducibility. The plasmonic activity of the core-shell Pt//Ag system that will be experimentally realized in this paper as an example was demonstrated in numerical finite element simulations as well as experimentally in Raman measurements of SERS activity of a highly diluted model dye molecule. The morphology and structure of the core-shell Pt//Ag nanoparticles on SiNW surfaces were investigated by scanning- and transmission electron microscopy. Optimized core-shell nanoparticle geometries for maximum Raman signal enhancement is discussed essentially based on the finite element modeling.

  14. Influence of transparent conductive oxides on passivation of a-Si:H/c-Si heterojunctions as studied by atomic layer deposited Al-doped ZnO

    NASA Astrophysics Data System (ADS)

    Macco, B.; Deligiannis, D.; Smit, S.; van Swaaij, R. A. C. M. M.; Zeman, M.; Kessels, W. M. M.

    2014-12-01

    In silicon heterojunction solar cells, the main opportunities for efficiency gain lie in improvements of the front-contact layers. Therefore, the effect of transparent conductive oxides (TCOs) on the a-Si:H passivation performance has been investigated for Al-doped zinc oxide (ZnO:Al) layers made by atomic layer deposition (ALD). It is shown that the ALD process, as opposed to sputtering, does not impair the chemical passivation. However, the field-effect passivation is reduced by the ZnO:Al. The resulting decrease in low injection-level lifetime can be tuned by changing the ZnO:Al doping level (carrier density = 7 × 1019-7 × 1020 cm-3), which is explained by a change in the TCO workfunction. Additionally, it is shown that a ˜10-15 nm ALD ZnO:Al layer is sufficient to mitigate damage to the a-Si:H by subsequent sputtering, which is correlated to ALD film closure at this thickness.

  15. Thermal stability of atomic layer deposited Ru layer on Si and TaN/Si for barrier application of Cu interconnection.

    PubMed

    Shin, Dong Chan; Kim, Moo Ryul; Lee, Jong Ho; Choi, Bum Ho; Lee, Hong Kee

    2012-07-01

    The thermal stability of thin Ru single layer and Ru/TaN bilayers grown on bare Si by plasma enhanced atomic layer deposition (PEALD) have been studied with Cu/Ru, Cu/Ru/TaN structures as a function of annealing temperature. To investigate the characteristics as a copper diffusion barrier, a 50 nm thick Cu film was sputtered on Ru and Ru/TaN layers and each samples subjected to thermal annealing under N2 ambient with varied temperature 300, 400, and 500 degrees C, respectively. It was found that the single 5 nm thick ALD Ru layer acted as an effective Cu diffusion barrier up to 400 degrees C. On the other hand ALD Ru (5 nm)/TaN (3.2 nm) showed the improved diffusion barrier characteristics even though the annealing temperature increased up to 500 degrees C. Based on the experimental results, the failure mechanism of diffusion barrier would be related to the crystallization of amorphous Ru thin film as temperature raised which implies the crystallized Ru grain boundary served as the diffusion path of Cu atoms. The combination of ALD Ru incorporated with TaN layer would be a promising barrier structure in Cu metallization.

  16. Molecular dynamics modeling of atomic displacement cascades in 3C-SiC: Comparison of interatomic potentials

    DOE PAGES

    Samolyuk, German D.; Osetskiy, Yury N.; Stoller, Roger E.

    2015-06-03

    We used molecular dynamics modeling of atomic displacement cascades to characterize the nature of primary radiation damage in 3C-SiC. We demonstrated that the most commonly used interatomic potentials are inconsistent with ab initio calculations of defect energetics. Both the Tersoff potential used in this work and a modified embedded-atom method potential reveal a barrier to recombination of the carbon interstitial and carbon vacancy which is much higher than the density functional theory (DFT) results. The barrier obtained with a newer potential by Gao and Weber is closer to the DFT result. This difference results in significant differences in the cascademore » production of point defects. We have completed both 10 keV and 50 keV cascade simulations in 3C-SiC at a range of temperatures. In contrast to the Tersoff potential, the Gao-Weber potential produces almost twice as many C vacancies and interstitials at the time of maximum disorder (~0.2 ps) but only about 25% more stable defects at the end of the simulation. Only about 20% of the carbon defects produced with the Tersoff potential recombine during the in-cascade annealing phase, while about 60% recombine with the Gao-Weber potential.« less

  17. Probing the Role of an Atomically Thin SiNx Interlayer on the Structure of Ultrathin Carbon Films

    PubMed Central

    Dwivedi, Neeraj; Rismani-Yazdi, Ehsan; Yeo, Reuben J.; Goohpattader, Partho S.; Satyanarayana, Nalam; Srinivasan, Narasimhan; Druz, Boris; Tripathy, S.; Bhatia, C. S.

    2014-01-01

    Filtered cathodic vacuum arc (FCVA) processed carbon films are being considered as a promising protective media overcoat material for future hard disk drives (HDDs). However, at ultrathin film levels, FCVA-deposited carbon films show a dramatic change in their structure in terms of loss of sp3 bonding, density, wear resistance etc., compared to their bulk counterpart. We report for the first time how an atomically thin (0.4 nm) silicon nitride (SiNx) interlayer helps in maintaining/improving the sp3 carbon bonding, enhancing interfacial strength/bonding, improving oxidation/corrosion resistance, and strengthening the tribological properties of FCVA-deposited carbon films, even at ultrathin levels (1.2 nm). We propose the role of the SiNx interlayer in preventing the catalytic activity of Co and Pt in media, leading to enhanced sp3C bonding (relative enhancement ~40%). These findings are extremely important in view of the atomic level understanding of structural modification and the development of high density HDDs. PMID:24846506

  18. Molecular dynamics modeling of atomic displacement cascades in 3C-SiC: Comparison of interatomic potentials

    SciTech Connect

    Samolyuk, German D.; Osetskiy, Yury N.; Stoller, Roger E.

    2015-06-03

    We used molecular dynamics modeling of atomic displacement cascades to characterize the nature of primary radiation damage in 3C-SiC. We demonstrated that the most commonly used interatomic potentials are inconsistent with ab initio calculations of defect energetics. Both the Tersoff potential used in this work and a modified embedded-atom method potential reveal a barrier to recombination of the carbon interstitial and carbon vacancy which is much higher than the density functional theory (DFT) results. The barrier obtained with a newer potential by Gao and Weber is closer to the DFT result. This difference results in significant differences in the cascade production of point defects. We have completed both 10 keV and 50 keV cascade simulations in 3C-SiC at a range of temperatures. In contrast to the Tersoff potential, the Gao-Weber potential produces almost twice as many C vacancies and interstitials at the time of maximum disorder (~0.2 ps) but only about 25% more stable defects at the end of the simulation. Only about 20% of the carbon defects produced with the Tersoff potential recombine during the in-cascade annealing phase, while about 60% recombine with the Gao-Weber potential.

  19. Electron-ion dynamics in laser-assisted desorption of hydrogen atoms from H-Si(111) surface

    SciTech Connect

    Bubin, Sergiy; Varga, Kalman

    2011-09-15

    In the framework of real time real space time-dependent density functional theory we have studied the electron-ion dynamics of a hydrogen-terminated silicon surface H-Si(111) subjected to intense laser irradiation. Two surface fragments of different sizes have been used in the simulations. When the intensity and duration of the laser exceed certain levels (which depend on the wavelength) we observe the desorption of the hydrogen atoms, while the underlying silicon layer remains essentially undamaged. Upon further increase of the laser intensity, the chemical bonds between silicon atoms break as well. The results of the simulations suggest that with an appropriate choice of laser parameters it should be possible to remove the hydrogen layer from the H-Si(111) surface in a matter of a few tens of femtoseconds. We have also observed that at high laser field intensities (2-4 V/A in this work) the desorption occurs even when the laser frequency is smaller than the optical gap of the silicon surface fragments. Therefore, nonlinear phenomena must play an essential role in such desorption processes.

  20. Probing the role of an atomically thin SiNx interlayer on the structure of ultrathin carbon films.

    PubMed

    Dwivedi, Neeraj; Rismani-Yazdi, Ehsan; Yeo, Reuben J; Goohpattader, Partho S; Satyanarayana, Nalam; Srinivasan, Narasimhan; Druz, Boris; Tripathy, S; Bhatia, C S

    2014-01-01

    Filtered cathodic vacuum arc (FCVA) processed carbon films are being considered as a promising protective media overcoat material for future hard disk drives (HDDs). However, at ultrathin film levels, FCVA-deposited carbon films show a dramatic change in their structure in terms of loss of sp3 bonding, density, wear resistance etc., compared to their bulk counterpart. We report for the first time how an atomically thin (0.4 nm) silicon nitride (SiNx) interlayer helps in maintaining/improving the sp3 carbon bonding, enhancing interfacial strength/bonding, improving oxidation/corrosion resistance, and strengthening the tribological properties of FCVA-deposited carbon films, even at ultrathin levels (1.2 nm). We propose the role of the SiNx interlayer in preventing the catalytic activity of Co and Pt in media, leading to enhanced sp3C bonding (relative enhancement~40%). These findings are extremely important in view of the atomic level understanding of structural modification and the development of high density HDDs. PMID:24846506

  1. Charge injection and discharging of Si nanocrystals and arrays by atomic force microscopy

    NASA Technical Reports Server (NTRS)

    Boer, E.; Ostraat, M.; Brongersma, M. L.; Flagan, R. C.; Atwater, H. A.

    2000-01-01

    Charge injection and storage in dense arrays of silicon nanocrystals in SiO(sub 2) is a critical aspect of the performance of potential nanocrystal flash memory structures. The ultimate goal for this class of devices is few-or single- electron storage in a small number of nanocrystal elements.

  2. Evaluation of Solute Clusters Associated with Bake-Hardening Response in Isothermal Aged Al-Mg-Si Alloys Using a Three-Dimensional Atom Probe

    NASA Astrophysics Data System (ADS)

    Aruga, Yasuhiro; Kozuka, Masaya; Takaki, Yasuo; Sato, Tatsuo

    2014-12-01

    Temporal changes in the number density, size distribution, and chemical composition of clusters formed during natural aging at room temperature and pre-aging at 363 K (90 °C) in an Al-0.62Mg-0.93Si (mass pct) alloy were evaluated using atom probe tomography. More than 10 million atoms were examined in the cluster analysis, in which about 1000 clusters were obtained for each material after various aging treatments. The statistically proven records show that both number density and the average radius of clusters in pre-aged materials are larger than in naturally aged materials. It was revealed that the fraction of clusters with a low Mg/Si ratio after natural aging for a short time is higher than with other aging treatments, regardless of cluster size. This indicates that Si-rich clusters form more easily after short-period natural aging, and that Mg atoms can diffuse into the clusters or possibly form another type of Mg-Si cluster after prolonged natural aging. The formation of large clusters with a uniform Mg/Si ratio is encouraged by pre-aging. It can be concluded that an increase of small clusters with various Mg/Si ratios does not promote the bake-hardening (BH) response, whereas large clusters with a uniform Mg/Si ratio play an important role in hardening during the BH treatment at 443 K (170 °C).

  3. Evaluation of Solute Clusters Associated with Bake-Hardening Response in Isothermal Aged Al-Mg-Si Alloys Using a Three-Dimensional Atom Probe

    NASA Astrophysics Data System (ADS)

    Aruga, Yasuhiro; Kozuka, Masaya; Takaki, Yasuo; Sato, Tatsuo

    2014-09-01

    Temporal changes in the number density, size distribution, and chemical composition of clusters formed during natural aging at room temperature and pre-aging at 363 K (90 °C) in an Al-0.62Mg-0.93Si (mass pct) alloy were evaluated using atom probe tomography. More than 10 million atoms were examined in the cluster analysis, in which about 1000 clusters were obtained for each material after various aging treatments. The statistically proven records show that both number density and the average radius of clusters in pre-aged materials are larger than in naturally aged materials. It was revealed that the fraction of clusters with a low Mg/Si ratio after natural aging for a short time is higher than with other aging treatments, regardless of cluster size. This indicates that Si-rich clusters form more easily after short-period natural aging, and that Mg atoms can diffuse into the clusters or possibly form another type of Mg-Si cluster after prolonged natural aging. The formation of large clusters with a uniform Mg/Si ratio is encouraged by pre-aging. It can be concluded that an increase of small clusters with various Mg/Si ratios does not promote the bake-hardening (BH) response, whereas large clusters with a uniform Mg/Si ratio play an important role in hardening during the BH treatment at 443 K (170 °C).

  4. Use of Mixed CH3-/HC(O)CH2CH2-Si(111) Functionality to Control Interfacial Chemical and Electronic Properties During the Atomic-Layer Deposition of Ultrathin Oxides on Si(111).

    PubMed

    O'Leary, Leslie E; Strandwitz, Nicholas C; Roske, Christopher W; Pyo, Suyeon; Brunschwig, Bruce S; Lewis, Nathan S

    2015-02-19

    Silicon surfaces terminated with a mixed monolayer containing both a propyl aldehyde functionality and methyl groups were prepared and used to control the interfacial chemical and electronic properties of Si(111) surfaces during atomic-layer deposition (ALD) of Al2O3 or MnO. Si(111) surfaces functionalized only with the aldehyde moiety exhibited surface recombination velocities, S, of 2500 ± 600 cm s(-1) whereas the mixed CH3-/HC(O)CH2CH2-Si(111) surfaces displayed S = 25 ± 7 cm s(-1). During the ALD growth of either Al2O3 or MnO, both the HC(O)CH2CH2-Si(111) and CH3-/HC(O)CH2CH2-Si(111) surfaces produced increased metal oxide deposition at low cycle number, relative to H-Si(111) or CH3-Si(111) surfaces. As detected by X-ray photoelectron spectroscopy after the ALD process, the CH3- and mixed CH3-/HC(O)CH2CH2- functionalized Si(111) surfaces exhibited less interfacial SiOx than was observed for ALD of metal oxides on H-Si(111) substrates.

  5. Carbene supported dimer of heavier ketenimine analogue with p and si atoms.

    PubMed

    Roy, Sudipta; Dittrich, Birger; Mondal, Totan; Koley, Debasis; Stückl, A Claudia; Schwederski, Brigitte; Kaim, Wolfgang; John, Michael; Vasa, Suresh Kumar; Linser, Rasmus; Roesky, Herbert W

    2015-05-20

    A cyclic alkyl(amino) carbene (cAAC) stabilized dimer [(cAAC)Si(P-Tip)]2 (2) (Tip = 2,4,6-triisopropylphenyl) is reported. 2 can be considered as a dimer of the heavier ketenimine (R2C═C═N-R) analogue. The dark-red rod-shaped crystals of 2 were synthesized by reduction of the precursor, cAAC-dichlorosilylene-stabilized phosphinidene (cAAC)SiCl2→P-Tip with sodium napthalenide. The crystals of 2 are storable at room temperature for several months and stable up to 215 °C under an inert atmosphere. X-ray single-crystal diffraction revealed that 2 contains a cyclic nonplanar four-membered SiPSiP ring. Magnetic susceptibility measurements confirmed the singlet spin ground state of 2. Cyclic voltammetry of 2 showed a quasi-reversible one-electron reduction indicating the formation of the corresponding radical anion 2(•-), which was further characterized by EPR measurements in solution. The electronic structure and bonding of 2 and 2(•-) were studied by theoretical calculations. The experimentally obtained data are in good agreement with the calculated values.

  6. Analysis of Photoelectrochemical Processes in α-SiC Substrates with Atomically Flat Surfaces

    NASA Astrophysics Data System (ADS)

    Mikami, Hidenori; Hatayama, Tomoaki; Yano, Hiroshi; Uraoka, Yukiharu; Fuyuki, Takashi

    2005-12-01

    The etching of α(4H,6H)-SiC\\{0001\\} substrates by a photoelectrochemical method using HF (0.015-4.5 wt %) and HF+HNO3 (0.006-1.2 wt %) electrolytes was studied. The dependences of etching rate on polytype, polarity, and pH were measured. In the case of the HF electrolyte, an etching rate of 15-27 nm/min was achieved over a pH range from 0.5 to 4.5 under a photocurrent density of 1 mA/cm2. By optimizing etching conditions, the surface roughness of the Si face could be improved to 0.9 nm (4H) and 0.4 nm (6H) compared with the initial surface roughnesses of 4H (8.9 nm) and 6H-SiC (6.5 nm). In the case of the HF+HNO3 electrolyte, a thin oxide film 2-3 μm thick was formed after 60 min. The oxidized layer was two orders of magnitude thicker than that obtained using the thermal method. The pH of the electrolyte decreased after the electrochemical process, indicating an increase in the concentration of H+ ions. Therefore, holes and H2O have a strong influence on the rate of oxidation reactions in electrochemical methods. Electrochemical etching proceeds by the competitive processes of formation and removal of oxide films.

  7. Thermal stability and atomic ordering of epitaxial Heusler alloy Co{sub 2}FeSi films grown on GaAs(001)

    SciTech Connect

    Hashimoto, M.; Herfort, J.; Schoenherr, H.-P.; Ploog, K.H.

    2005-11-15

    The thermal stability and the atomic ordering of single-crystal Heusler alloy Co{sub 2}FeSi layers grown by molecular beam epitaxy on GaAs(001) have been studied. We found that the Co{sub 2}FeSi layers have a long-range atomic order and crystallize in a partly disordered L2{sub 1} structure in the low growth temperature (T{sub G}) regime. The long-range atomic order of the layers is further improved with increasing T{sub G} up to 350 deg. C. However, the increase of T{sub G} induces an interfacial reaction between the Co{sub 2}FeSi layer and the GaAs substrate. The analysis of the in-plane magnetic anisotropy reveals that the interface perfection is improved up to T{sub G}=200 deg. C and deteriorated due to an interfacial reaction above 200 deg. C.

  8. Tuning optical properties of magic number cluster (SiO2)4O2H4 by substitutional bonding with gold atoms.

    PubMed

    Cai, Xiulong; Zhang, Peng; Ma, Liuxue; Zhang, Wenxian; Ning, Xijing; Zhao, Li; Zhuang, Jun

    2009-04-30

    By bonding gold atoms to the magic number cluster (SiO(2))(4)O(2)H(4), two groups of Au-adsorbed shell-like clusters Au(n)(SiO(2))(4)O(2)H(4-n) (n = 1-4) and Au(n)(SiO(2))(4)O(2) (n = 5-8) were obtained, and their spectral properties were studied. The ground-state structures of these clusters were optimized by density functional theory, and the results show that in despite of the different numbers and types of the adsorbed Au atoms, the cluster core (SiO(2))(4)O(2) of T(d) point-group symmetry keeps almost unchanged. The absorption spectra were obtained by time-dependent density functional theory. From one group to the other, an extension of absorption wavelength from the UV-visible to the NIR region was observed, and in each group the absorption strengths vary linearly with the number of Au atoms. These features indicate their advantages for exploring novel materials with easily controlled tunable optical properties. Furthermore, due to the weak electronic charge transfer between the Au atoms, the clusters containing Au(2) dimers, especially Au(8)(SiO(2))(4)O(2), absorb strongly NIR light at 900 approximately 1200 nm. Such strong absorption suggests potential applications of these shell-like clusters in tumor cells thermal therapy, like the gold-coated silica nanoshells with larger sizes. PMID:19354211

  9. Atomic scale fabrication of dangling bond structures on hydrogen passivated Si(0 0 1) wafers processed and nanopackaged in a clean room environment

    NASA Astrophysics Data System (ADS)

    Kolmer, Marek; Godlewski, Szymon; Zuzak, Rafal; Wojtaszek, Mateusz; Rauer, Caroline; Thuaire, Aurélie; Hartmann, Jean-Michel; Moriceau, Hubert; Joachim, Christian; Szymonski, Marek

    2014-01-01

    Specific surfaces allowing the ultra-high vacuum (UHV) creation of electronic interconnects and atomic nanostructures are required for the successful development of novel nanoscale electronic devices. Atomically flat and reconstructed Si(0 0 1):H surfaces are serious candidates for that role. In this work such Si:H surfaces were prepared in a cleanroom environment on 200 mm silicon wafers with a hydrogen bake and were subsequently bonded together to ensure the surface protection, and allow their transportation and storage for several months in air. Given the nature of the bonding, which was hydrophobic with weak van der Waals forces, we were then able to de-bond them in UHV. We show that the quality of the de-bonded Si:H surface enables the "at will" construction of sophisticated and complex dangling bond (DB) nanostructures by atomically precise scanning tunneling microscope (STM) tip induced desorption of hydrogen atoms. The DB structures created on slightly doped Si:H samples were characterized by scanning tunneling microscopy and spectroscopy (STM/STS) performed at 4 K. Our results demonstrate that DB nanostructures fabricated on UHV de-bonded Si(0 0 1):H wafers could be directly incorporated in future electronics as interconnects and parts of nanoscale logic circuits.

  10. Annealing effect on the optical response and interdiffusion of n-ZnO/p-Si (111) heterojunction grown by atomic layer deposition

    SciTech Connect

    Ku, Ching-Shun; Cheng, Ching-Yuan; Huang, Jheng-Ming; Lin, Chih-Ming; Lee, Hsin-Yi

    2010-11-01

    Optical and structural properties of n-ZnO films grown on a p-Si (111) substrate by atomic layer deposition were observed using in situ synchrotron x-ray diffraction during annealing. The photoluminescence showed a complicated photon response with increasing annealing temperature. In situ x-ray diffraction indicated the growth of grains for an annealing temperature from 500 to 800 deg. C with the orientation altering from polycrystalline to preferential (200). Measurements with a time-of-flight secondary-ion mass spectrometer indicated that the outgassing of hydrogen atoms and ZnO/Si interdiffusion behavior were correlated with the intensity and position of emissions in photoluminescence spectra.

  11. CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES: First-Principles Calculations of Atomic and Electronic Properties of Tl and In on Si(111)

    NASA Astrophysics Data System (ADS)

    Dai, Xian-Qi; Zhao, Jian-Hua; Sun, Yong-Can; Wei, Shu-Yi; Wei, Guo-Hong

    2010-09-01

    The atomic and electronic structures of Tl and In on Si(111) surfaces are investigated using the first-principles total energy calculations. Total energy optimizations show that the energetically favored structure is 1/3 ML Tl adsorbed at the T4 sites on Si(111) surfaces. The adsorption energy difference of one Tl adatom between (√3 × √3) and (1 × 1) is less than that of each In adatom. The DOS indicates that Tl 6p and Si 3p electrons play a very important role in the formation of the surface states. It is concluded that the bonding of Tl adatoms on Si(111) surfaces is mainly polar covalent, which is weaker than that of In on Si(111). So Tl atom is more easy to be migrated than In atom in the same external electric field and the structures of Tl on Si(111) is prone to switch between (√3 × √3) and (1 × 1).

  12. Data analysis and other considerations concerning the study of precipitation in Al-Mg-Si alloys by Atom Probe Tomography.

    PubMed

    Zandbergen, M W; Xu, Q; Cerezo, A; Smith, G D W

    2015-12-01

    Atom Probe Tomography (APT) analysis and hardness measurements were used to characterize the early stages of precipitation in an Al-0.51 at%Mg-0.94 at%Si alloy as reported in the accompanying Acta Materialia paper [1]. The changes in microstructure were investigated after single-stage or multi-stage heat treatments including natural ageing at 298 K (NA), pre-ageing at 353 K (PA), and automotive paint-bake ageing conditions at 453 K (PB). This article provides and a detailed report on the experimental conditions and the data analysis methods used for this investigation. Careful design of experimental conditions and analysis methods was carried out to obtain consistent and reliable results. Detailed data on clustering for prolonged NA and PA treatments have been reported.

  13. Determination of the geometric corrugation of graphene on SiC(0001) by grazing incidence fast atom diffraction

    SciTech Connect

    Zugarramurdi, A.; Debiossac, M.; Lunca-Popa, P.; Mayne, A. J.; Borisov, A. G.; Mu, Z.; Roncin, P.; Khemliche, H.; Momeni, A.

    2015-03-09

    We present a grazing incidence fast atom diffraction (GIFAD) study of monolayer graphene on 6H-SiC(0001). This system shows a Moiré-like 13 × 13 superlattice above the reconstructed carbon buffer layer. The averaging property of GIFAD results in electronic and geometric corrugations that are well decoupled; the graphene honeycomb corrugation is only observed with the incident beam parallel to the zigzag direction while the geometric corrugation arising from the superlattice is revealed along the armchair direction. Full-quantum calculations of the diffraction patterns show the very high GIFAD sensitivity to the amplitude of the surface corrugation. The best agreement between the calculated and measured diffraction intensities yields a corrugation height of 0.27 ± 0.03 Å.

  14. Atomically flat La-silicate/Si interface using tungsten carbide gate electrode with nano-sized grain

    SciTech Connect

    Tuokedaerhan, K.; Natori, K.; Iwai, H.; Kakushima, K. Kataoka, Y.; Nishiyama, A.; Sugii, N.; Wakabayashi, H.; Tsutsui, K.

    2014-01-13

    Interface properties of La-silicate gate dielectrics on Si substrates with W or nano-sized grain W{sub 2}C gate electrodes have been investigated. A low interface state density of 2.5 × 10{sup 11} cm{sup −2}/eV has been achieved with W{sub 2}C gate electrodes, which is one third of those with W gate electrode. An interface roughness of 0.33 nm with spatial frequency comparable to the grain size of W gate electrode has been observed. Besides, an atomically flat interface of 0.12 nm has been obtained with W{sub 2}C gate electrode. The origin of flat interface may be attributed to the elimination of inhomogeneous stress by grains in metal electrode.

  15. Interplay between atomic disorder, lattice swelling and defect energy in ion-irradiation-induced amorphization of SiC

    DOE PAGES

    Debelle, Aurelien; Boulle, Alexandre; Chartier, Alain; Gao, Fei; Weber, William J

    2014-11-25

    We present a combination of experimental and computational evaluations of disorder level and lattice swelling in ion-irradiated materials. Information obtained from X-ray diffraction experiments is compared to X-ray diffraction data generated using atomic-scale simulations. The proposed methodology, which can be applied to a wide range of crystalline materials, is used to study the amorphization process in irradiated SiC. Results show that this process can be divided into two steps. In the first step, point defects and small defect clusters are produced and generate both large lattice swelling and high elastic energy. In the second step, enhanced coalescence of defects andmore » defect clusters occurs to limit this increase in energy, which rapidly leads to complete amorphization.« less

  16. Atomically sharp 318 nm Gd:AlGaN ultraviolet light emitting diodes on Si with low threshold voltage

    SciTech Connect

    Kent, Thomas F.; Carnevale, Santino D.; Myers, Roberto C.

    2013-05-20

    Self-assembled Al{sub x}Ga{sub 1-x}N polarization-induced nanowire light emitting diodes (PINLEDs) with Gd-doped AlN active regions are prepared by plasma-assisted molecular beam epitaxy on Si substrates. Atomically sharp electroluminescence (EL) from Gd intra-f-shell electronic transitions at 313 nm and 318 nm is observed under forward biases above 5 V. The intensity of the Gd 4f EL scales linearly with current density and increases at lower temperature. The low field excitation of Gd 4f EL in PINLEDs is contrasted with high field excitation in metal/Gd:AlN/polarization-induced n-AlGaN devices; PINLED devices offer over a three fold enhancement in 4f EL intensity at a given device bias.

  17. Data analysis and other considerations concerning the study of precipitation in Al–Mg–Si alloys by Atom Probe Tomography

    PubMed Central

    Zandbergen, M.W.; Xu, Q.; Cerezo, A.; Smith, G.D.W.

    2015-01-01

    Atom Probe Tomography (APT) analysis and hardness measurements were used to characterize the early stages of precipitation in an Al–0.51 at%Mg–0.94 at%Si alloy as reported in the accompanying Acta Materialia paper [1]. The changes in microstructure were investigated after single-stage or multi-stage heat treatments including natural ageing at 298 K (NA), pre-ageing at 353 K (PA), and automotive paint-bake ageing conditions at 453 K (PB). This article provides Supporting information and a detailed report on the experimental conditions and the data analysis methods used for this investigation. Careful design of experimental conditions and analysis methods was carried out to obtain consistent and reliable results. Detailed data on clustering for prolonged NA and PA treatments have been reported. PMID:26958619

  18. Interplay between atomic disorder, lattice swelling and defect energy in ion-irradiation-induced amorphization of SiC

    SciTech Connect

    Debelle, Aurelien; Boulle, Alexandre; Chartier, Alain; Gao, Fei; Weber, William J

    2014-11-25

    We present a combination of experimental and computational evaluations of disorder level and lattice swelling in ion-irradiated materials. Information obtained from X-ray diffraction experiments is compared to X-ray diffraction data generated using atomic-scale simulations. The proposed methodology, which can be applied to a wide range of crystalline materials, is used to study the amorphization process in irradiated SiC. Results show that this process can be divided into two steps. In the first step, point defects and small defect clusters are produced and generate both large lattice swelling and high elastic energy. In the second step, enhanced coalescence of defects and defect clusters occurs to limit this increase in energy, which rapidly leads to complete amorphization.

  19. The atomic details of the interfacial interaction between the bottom electrode of Al/AlOx/Al Josephson junctions and HF-treated Si substrates

    NASA Astrophysics Data System (ADS)

    Zeng, L. J.; Krantz, P.; Nik, S.; Delsing, P.; Olsson, E.

    2015-04-01

    The interface between the Al bottom contact layer and Si substrates in Al based Josephson junctions is believed to have a significant effect on the noise observed in Al based superconducting devices. We have studied the atomic structure of it by transmission electron microscopy. An amorphous layer with a thickness of ˜5 nm was found between the bottom Al electrode and HF-treated Si substrate. It results from intermixing between Al, Si, and O. We also studied the chemical bonding states among the different species using energy loss near edge structure. The observations are of importance for the understanding of the origin of decoherence mechanisms in qubits based on these junctions.

  20. Metastable atom electron spectroscopy of clean and oxidized Si(111)-7 × 7 surfaces: observation of the semiconductor-insulator transition

    NASA Astrophysics Data System (ADS)

    Ishii, Hisao; Masuda, Shigeru; Harada, Yoshiya

    1990-12-01

    The electron emission spectra resulting from thermal collisions of He ∗(2 3S) metastable atoms with a Si(111)-7 × 7 surface were measured. Upon the oxidation of the surface, the deexcitation process of the metastable atom is found to change from resonance ionization followed by Auger neutralization to Penning ionization owing to the semiconductor-insulator transition of the surface. From comparison with the photoemission spectra, the electronic states of the outermost oxide layer are discussed.

  1. Preparations and properties of a tunable void with shell thickness SiO2@SiO2 core-shell structures via activators generated by electron transfer for atom transfer radical polymerization

    NASA Astrophysics Data System (ADS)

    Ren, Yi-xian; Zhou, Guo-wei; Cao, Pei

    2016-02-01

    Core-shell structure nanoparticles are attracting considerable attention because of their applications in drug delivery, catalysis carrier, and nanomedicine. In this study, SiO2@SiO2 core-shell structure with tunable void and shell thickness was successfully prepared for the first time using SiO2-poly(buty acrylate) (PBA)-poly(2-(dimethylamino)ethyl methacrylate) (PDMAEMA) (SiO2-PBA-b-PDMAEMA) as the template and tetraethoxysilane (TEOS) as the silica source. An amphiphilic copolymer PBA-b-PDMAEMA was first grafted onto the SiO2 nanosphere surface through activators regenerated by electron transfer for atom transfer radical polymerization. TEOS was hydrolyzed along with the PDMAEMA chain through hydrogen bonding, and the core-shell structure of SiO2@SiO2 was obtained through calcination to remove the copolymer. The gradient hydrophilicity of the PBA-b-PDMAEMA copolymer template facilitated the hydrolysis of TEOS molecules along the PDMAEMA to PBA segments, thereby tuning the voids between the SiO2 core and SiO2 shell, as well as the SiO2 shell thickness. The voids were about 10-15 nm and the shell thicknesses were about 4-11 nm when adding different amounts of DMAEMA monomer. SiO2@SiO2 core-shell structures with tunable void and shell thickness were employed as supports for the loading and release of doxorubicin hydrochloride (DOX) in PBS (pH 4.0). The samples demonstrated good loading capacity and controlled release rate of DOX.

  2. Vibrational spectra and structures of neutral Si(m)C(n) clusters (m + n = 6): sequential doping of silicon clusters with carbon atoms.

    PubMed

    Savoca, Marco; Lagutschenkov, Anita; Langer, Judith; Harding, Dan J; Fielicke, André; Dopfer, Otto

    2013-02-14

    Vibrational spectra of mixed silicon carbide clusters Si(m)C(n) with m + n = 6 in the gas phase are obtained by resonant infrared-vacuum-ultraviolet two-color ionization (IR-UV2CI for n ≤ 2) and density functional theory (DFT) calculations. Si(m)C(n) clusters are produced in a laser vaporization source, in which the silicon plasma reacts with methane. Subsequently, they are irradiated with tunable IR light from an IR free electron laser before they are ionized with UV photons from an F(2) laser. Resonant absorption of one or more IR photons leads to an enhanced ionization efficiency for Si(m)C(n) and provides the size-specific IR spectra. IR spectra measured for Si(6), Si(5)C, and Si(4)C(2) are assigned to their most stable isomers by comparison with calculated linear absorption spectra. The preferred Si(m)C(n) structures with m + n = 6 illustrate the systematic transition from chain-like geometries for bare C(6) to three-dimensional structures for bare Si(6). In contrast to bulk SiC, carbon atom segregation is observed already for the smallest n (n = 2).

  3. Atom-scale covalent electrochemical modification of single-layer graphene on SiC substrates by diaryliodonium salts

    SciTech Connect

    Gearba, Raluca I.; Mueller, Kory M.; Veneman, Peter A.; Holliday, Bradley J.; Chan, Calvin K.; Stevenson, Keith J.

    2015-05-09

    Owing to its high conductivity, graphene holds promise as an electrode for energy devices such as batteries and photovoltaics. However, to this end, the work function and doping levels in graphene need to be precisely tuned. One promising route for modifying graphene’s electronic properties is via controlled covalent electrochemical grafting of molecules. We show that by employing diaryliodonium salts instead of the commonly used diazonium salts, spontaneous functionalization is avoided. This then allows for precise tuning of the grafting density. Moreover, by employing bis(4-nitrophenyl)iodonium(III) tetrafluoroborate (DNP) salt calibration curves, the surface functionalization density (coverage) of glassy carbon was controlled using cyclic voltammetry in varying salt concentrations. These electro-grafting conditions and calibration curves translated directly over to modifying single layer epitaxial graphene substrates (grown on insulating 6H-SiC (0 0 0 1)). In addition to quantifying the functionalization densities using electrochemical methods, samples with low grafting densities were characterized by low-temperature scanning tunneling microscopy (LT-STM). We show that the use of buffer-layer free graphene substrates is required for clear observation of the nitrophenyl modifications. Furthermore, atomically-resolved STM images of single site modifications were obtained, showing no preferential grafting at defect sites or SiC step edges as supposed previously in the literature. Most of the grafts exhibit threefold symmetry, but occasional extended modifications (larger than 4 nm) were observed as well.

  4. What dislocation modelling at the atomic scale tell us about the strength of MgSiO3 perovskite

    NASA Astrophysics Data System (ADS)

    Kraych, A.

    2015-12-01

    Heat transfer through the mantle is carried by convection, which involves plastic flow of the mantle constituents. The plasticity of (Mg,Fe,Al)(Si,Al)O3 Bridgmanite, the main constituent of the lower mantle, is therefore crucial to understand the Earth's dynamics. Its deformation occurs at extreme pressure and temperature conditons (from 30 to 140 GPa, 2000 to 3000 K) and very low strain rate (from 10-12 to 10-16 s-1), the latter being impossible to reach experimentally. Here we calculate the strength of MgSiO3 perovskite (Mg-Pv), by modelling [100] and [010] dislocations at the atomic scale with molecular statics calculation. To assess the mobility of these dislocations under the conjugate action of stress and temperature, we describe their behaviour into a kink-pair model. We develop therefore a velocity model informed by atomistic calculations, taking into account P, T, stress and deformation strain-rate. We show that our model is consistent with deformation experiments on perovskite (see figure), and can also be used to calculate the strength of Mg-Pv induced by dislocation creep at natural strain rate relevant to the mantle.

  5. Atom-scale covalent electrochemical modification of single-layer graphene on SiC substrates by diaryliodonium salts

    DOE PAGES

    Gearba, Raluca I.; Mueller, Kory M.; Veneman, Peter A.; Holliday, Bradley J.; Chan, Calvin K.; Stevenson, Keith J.

    2015-05-09

    Owing to its high conductivity, graphene holds promise as an electrode for energy devices such as batteries and photovoltaics. However, to this end, the work function and doping levels in graphene need to be precisely tuned. One promising route for modifying graphene’s electronic properties is via controlled covalent electrochemical grafting of molecules. We show that by employing diaryliodonium salts instead of the commonly used diazonium salts, spontaneous functionalization is avoided. This then allows for precise tuning of the grafting density. Moreover, by employing bis(4-nitrophenyl)iodonium(III) tetrafluoroborate (DNP) salt calibration curves, the surface functionalization density (coverage) of glassy carbon was controlled usingmore » cyclic voltammetry in varying salt concentrations. These electro-grafting conditions and calibration curves translated directly over to modifying single layer epitaxial graphene substrates (grown on insulating 6H-SiC (0 0 0 1)). In addition to quantifying the functionalization densities using electrochemical methods, samples with low grafting densities were characterized by low-temperature scanning tunneling microscopy (LT-STM). We show that the use of buffer-layer free graphene substrates is required for clear observation of the nitrophenyl modifications. Furthermore, atomically-resolved STM images of single site modifications were obtained, showing no preferential grafting at defect sites or SiC step edges as supposed previously in the literature. Most of the grafts exhibit threefold symmetry, but occasional extended modifications (larger than 4 nm) were observed as well.« less

  6. Interplay of atomic randomness and Kondo effect in disordered metallic conductor La2NiSi3.

    PubMed

    Gnida, Daniel; Szlawska, Maria; Swatek, Przemysław; Kaczorowski, Dariusz

    2016-11-01

    A polycrystalline sample of La2NiSi3 was investigated by means of heat capacity, magnetic susceptibility, magnetization, electrical resistivity and magnetoresistivity measurements. The compound was basically characterized as a Pauli paramagnet with metallic-like electrical conductivity, notably reduced in magnitude and weakly temperature dependent, as is usually observed for atomically disordered systems. Furthermore, the experimental data revealed the presence of a small amount of paramagnetic impurities. As a result, the low-temperature electrical resistivity in La2NiSi3 was found to be governed by both quantum corrections due to electron-electron interactions ([Formula: see text] contribution) and spin-flip Kondo scattering ([Formula: see text] contribution). The presence of paramagnetic impurities led to an increase in s-electron spin splitting due to the s-d interactions, manifested by a B (1/2) dependence of the magnetoresistivity, anomalously observed in the present study for thermal energy being larger than the Zeeman splitting energy [Formula: see text]. PMID:27603776

  7. Atomic layer deposition of SiO2 thin films using tetrakis(ethylamino)silane and ozone.

    PubMed

    Kim, Jae-Kyung; Jin, Kwangsun; Jung, Jongwan; Rha, Sa-Kyun; Lee, Won-Jun

    2012-04-01

    We examined the atomic layer deposition (ALD) of silicon dioxide thin films on a silicon wafer by alternating exposures to tetrakis(ethylamino)silane [Si(NHC2H5)4] and O3. The growth kinetics of silicon oxide films was examined at substrate temperatures ranging from 325 to 514 degrees C. The deposition was governed by a self-limiting surface reaction, and the growth rate at 478 degrees C was saturated at 0.17 nm/cycle for Si(NHC2H5)4 exposures of 2 x 10(6) L (1 L = 10(-6) Torr x s). The films deposited at 365-404 degrees C exhibited a higher deposition rate of 0.20-0.21 nm/cycle. However, they contained impurities, such as carbon and nitrogen, and showed poor film qualities. The concentration of impurities decreased with increasing substrate temperature. It was found that the films deposited in the high-temperature regime (478-514 degrees C) showed excellent physical and electrical properties equivalent to those of LPCVD films.

  8. Interplay of atomic randomness and Kondo effect in disordered metallic conductor La2NiSi3

    NASA Astrophysics Data System (ADS)

    Gnida, Daniel; Szlawska, Maria; Swatek, Przemysław; Kaczorowski, Dariusz

    2016-11-01

    A polycrystalline sample of La2NiSi3 was investigated by means of heat capacity, magnetic susceptibility, magnetization, electrical resistivity and magnetoresistivity measurements. The compound was basically characterized as a Pauli paramagnet with metallic-like electrical conductivity, notably reduced in magnitude and weakly temperature dependent, as is usually observed for atomically disordered systems. Furthermore, the experimental data revealed the presence of a small amount of paramagnetic impurities. As a result, the low-temperature electrical resistivity in La2NiSi3 was found to be governed by both quantum corrections due to electron-electron interactions (ρ ˜ {{T}1/2} contribution) and spin-flip Kondo scattering (ρ ˜ log T contribution). The presence of paramagnetic impurities led to an increase in s-electron spin splitting due to the s-d interactions, manifested by a B 1/2 dependence of the magnetoresistivity, anomalously observed in the present study for thermal energy being larger than the Zeeman splitting energy {{k}\\text{B}}T>g{μ\\text{B}}B .

  9. Influences of high-temperature annealing on atomic layer deposited Al2O3/4H-SiC

    NASA Astrophysics Data System (ADS)

    Wang, Yi-Yu; Shen, Hua-Jun; Bai, Yun; Tang, Yi-Dan; Liu, Ke-An; Li, Cheng-Zhan; Liu, Xin-Yu

    2013-07-01

    High-temperature annealing of the atomic layer deposition (ALD) of Al2O3 films on 4H-SiC in O2 atmosphere is studied with temperature ranging from 800 °C to 1000 °C. It is observed that the surface morphology of Al2O3 films annealed at 800 °C and 900 °C is pretty good, while the surface of the sample annealed at 1000 °C becomes bumpy. Grazing incidence X-ray diffraction (GIXRD) measurements demonstrate that the as-grown films are amorphous and begin to crystallize at 900 °C. Furthermore, C—V measurements exhibit improved interface characterization after annealing, especially for samples annealed at 900 °C and 1000 °C. It is indicated that high-temperature annealing in O2 atmosphere can improve the interface of Al2O3/SiC and annealing at 900 °C would be an optimum condition for surface morphology, dielectric quality, and interface states.

  10. Anisotropic plasticity of MgSiO3 post-perovskite from atomic scale modeling

    NASA Astrophysics Data System (ADS)

    Goryaeva, Alexandra; Carrez, Philippe; Cordier, Patrick

    2016-04-01

    In contrast to the lower mantle, the D″ layer exhibits significant seismic anisotropy both at the global and local scale [1]. Located right above the CMB, the D'' represents a very complex region and the causes of its pronounced anisotropy are still debated (CPO, oriented inclusions, layering, thermo-chemical heterogeneities etc). Among them, contribution of the post-perovskite rheology is commonly considered to be substantial. However, for this high-pressure phase, information about mechanical properties, probable slip systems, dislocations and their behavior under stress are still extremely challenging to obtain directly from experiments [3, 4]. Thus, we propose employing full atomistic modeling (based on the pairwise potential previously derived by [2]) to access the ability of MgSiO3 post-perovskite to deform by dislocation glide at 120 GPa. Lattice friction opposed to the dislocation glide in MgSiO3 post-perovskite is shown to be highly anisotropic. Thus, remarkably low values of Peierls stress (1 GPa) are found for the glide of [100] screw dislocations in (010), while glide in (001) requires almost 18 times larger stress values. In general, (010) plane is characterized by the lowest lattice friction which suggests (010) deformation textures. Comparison of our results with previous study of MgSiO3 perovskite (bridgmanite) [5], based on similar simulation approach, clearly shows that monotonous increase in Peierls stress of bridgmanite will be followed by a dramatic drop after the phase transition to the post-perovskite phase, which consequently suggests the D'' located at the CMB to be weaker than the overlying mantle. In addition to that, the observed evolution of CRSS with temperature clearly demonstrates that post-perovskite deforms in the athermal regime which backs up it to be a very weak phase and indicates its deformation by dislocation glide in contrast to high-lattice friction perovskite (bridgmanite) phase deformed by climb only. References [1

  11. Atomic layer etching of SiO2 under Ar/ C4F8 plasmas with pulsed bias

    NASA Astrophysics Data System (ADS)

    Zhang, Sai-Qian; Dai, Zhong-Ling; Wang, You-Nian; Plasma Simulation; Experiment Group (PSEG) Team

    2015-09-01

    The purge steps in the atomic layer etching (ALE) reduce the throughput and increase the costs. By elaborately choosing bias pulse waveforms, ALE can be achieved without alternating feedstock gas, although compromises are needed between throughput and precision. In this study, a multi-scale model is used to simulate ALE of SiO2 with a pulsed bias in Ar/C4F8 plasmas. Firstly, a commercial software CFD-ACE + is used to calculate the reactant fluxes towards the substrate in a CCP reactor. The ion bombardment energy and angular distributions at substrate are calculated with a hybrid sheath model, where electric field is got from fluid equations, and the ion-neutral collisions are considered applying the Monte Carlo(MC) method. Then, the reactant transport and surface MC reaction algorithm are coupled in a feature scale model. Influences of bias pulse frequency and duty ratio on atomic precision control are studied. Also, comparisons are made between conventional ALE and pulsed bias etching. Results show that when pulsed bias is used instead of alternating the feedstock gas, we can still achieve certain self-limiting nature in etching, with higher throughput and acceptable loss of precision. Supported by National Natural Science Foundation of China (No. 11375040).

  12. Atomic structures and energies of grain boundaries in Mg2SiO4 forsterite from atomistic modeling

    NASA Astrophysics Data System (ADS)

    Adjaoud, Omar; Marquardt, Katharina; Jahn, Sandro

    2012-10-01

    Grain boundaries influence many physical and chemical properties of crystalline materials. Here, we perform molecular dynamics simulations to study the structure of a series of [100] symmetric tilt grain boundaries in Mg2SiO4 forsterite. The present results show that grain boundary energies depend significantly on misorientation angle. For small misorientation angles (up to 22°), grain boundary structures consist of an array of partial edge dislocations with Burgers vector 1/2[001] associated with stacking faults and their energies can be readily fit with a model which adds the Peach-Koehler equation to the Read-Shockley dislocation model for grain boundaries. The core radius of partial dislocations and the spacing between the partials derived from grain boundary energies show that the transition from low- to high-angle grain boundaries occurs for a misorientation angle between 22° and 32°. For high misorientation angles (32.1° and 60.8°), the cores of dislocations overlap and form repeated structural units. Finally, we use a low energy atomic configuration obtained by molecular dynamics for the misorientation of 12.18° as input to simulate a high-resolution transmission electron microscopy (HRTEM) image. The simulated image is in good agreement with an observed HRTEM image, which indicates the power of the present approach to predict realistic atomic structures of grain boundaries in complex silicates.

  13. ODPEVP: A program for computing eigenvalues and eigenfunctions and their first derivatives with respect to the parameter of the parametric self-adjoined Sturm-Liouville problem

    NASA Astrophysics Data System (ADS)

    Chuluunbaatar, O.; Gusev, A. A.; Vinitsky, S. I.; Abrashkevich, A. G.

    2009-08-01

    A FORTRAN 77 program is presented for calculating with the given accuracy eigenvalues, eigenfunctions and their first derivatives with respect to the parameter of the parametric self-adjoined Sturm-Liouville problem with the parametric third type boundary conditions on the finite interval. The program calculates also potential matrix elements - integrals of the eigenfunctions multiplied by their first derivatives with respect to the parameter. Eigenvalues and matrix elements computed by the ODPEVP program can be used for solving the bound state and multi-channel scattering problems for a system of the coupled second-order ordinary differential equations with the help of the KANTBP programs [O. Chuluunbaatar, A.A. Gusev, A.G. Abrashkevich, A. Amaya-Tapia, M.S. Kaschiev, S.Y. Larsen, S.I. Vinitsky, Comput. Phys. Commun. 177 (2007) 649-675; O. Chuluunbaatar, A.A. Gusev, S.I. Vinitsky, A.G. Abrashkevich, Comput. Phys. Commun. 179 (2008) 685-693]. As a test desk, the program is applied to the calculation of the potential matrix elements for an integrable 2D-model of three identical particles on a line with pair zero-range potentials, a 3D-model of a hydrogen atom in a homogeneous magnetic field and a hydrogen atom on a three-dimensional sphere. Program summaryProgram title: ODPEVP Catalogue identifier: AEDV_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEDV_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC license, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 3001 No. of bytes in distributed program, including test data, etc.: 24 195 Distribution format: tar.gz Programming language: FORTRAN 77 Computer: Intel Xeon EM64T, Alpha 21264A, AMD Athlon MP, Pentium IV Xeon, Opteron 248, Intel Pentium IV Operating system: OC Linux, Unix AIX 5.3, SunOS 5.8, Solaris, Windows XP RAM: depends on the number and order of finite

  14. Fe{sub 2-x}Co{sub x}MnSi (x = 0, 1 and 2) Heusler alloys: Structural, magnetic and atomic site disorder properties

    SciTech Connect

    Bhatt, Harsh; Mukadam, M. D.; Meena, S. S.; Yusuf, S. M.

    2015-06-24

    The Heusler alloy series Fe{sub 2-x}Co{sub x}MnSi (x = 0, 1 and 2) is theoretically predicted to be half metallic. We prepared the sample series and determined the structural and magnetic properties to check if these materials are suitable for spintronics applications. The Curie temperatures of two of the alloys have been found to be well above the room temperature. But the presence of elements with atoms of similar size leads to atomic site disorder in these alloys, which may destroy the half metallic nature. The atomic site disorder has been confirmed by Mössbauer spectroscopy.

  15. Atomic-level robustness of the Si(100)-2×1:H surface following liquid phase chemical treatments in atmospheric pressure environments

    NASA Astrophysics Data System (ADS)

    Baluch, A. S.; Guisinger, N. P.; Basu, R.; Foley, E. T.; Hersam, M. C.

    2004-05-01

    The UHV-prepared Si(100)-2×1:H surface is studied at atomic resolution following liquid phase chemical processing under atmospheric pressure conditions. A custom experimental setup, consisting of an UHV scanning tunneling microscope (STM) chamber that is directly interfaced to an inert atmosphere glovebox, facilitates liquid phase chemical processing without exposing the pristine H-passivated surface to ambient air. While in the inert atmosphere, the Si(100)-2×1:H surface is treated with a variety of organic and aqueous solvents. Atomic resolution STM images reveal that the hydrogen passivation remains largely intact after treatments in toluene and dichloromethane. In addition, by minimizing oxygen levels during processing, perturbation to the Si(100)-2×1:H surface can be significantly reduced following exposure to water. These results are potentially useful in the fields of microelectronics and molecular-beam epitaxy, where liquid phase chemical processing is often avoided in an effort to preserve atomically pristine Si(100) surfaces. Furthermore, this study delineates the conditions under which various organic and biological molecules can be delivered to nanopatterned Si(100)-2×1:H surfaces via liquid phase solvents. .

  16. Atomic and electronic structures of Si(1 1 1)-(√3 x √3)R30°-Au and (6 × 6)-Au surfaces.

    PubMed

    Patterson, C H

    2015-12-01

    Si(1 1 1)-Au surfaces with around one monolayer of Au exhibit many ordered structures and structures containing disordered domain walls. Hybrid density functional theory (DFT) calculations presented here reveal the origin of these complex structures and tendency to form domain walls. The conjugate honeycomb chain trimer (CHCT) structure of the [Formula: see text]-Au phase contains Si atoms with non-bonding surface states which can bind Au atoms in pairs in interstices of the CHCT structure and make this surface metallic. Si adatoms adsorbed on the [Formula: see text]-Au surface induce a gapped surface through interaction with the non-bonding states. Adsorption of extra Au atoms in interstitial sites of the [Formula: see text]-Au surface is stabilized by interaction with the non-bonding orbitals and leads to higher coverage ordered structures including the [Formula: see text]-Au phase. Extra Au atoms bound in interstitial sites of the [Formula: see text]-Au surface result in top layer Si atoms with an SiAu4 butterfly wing configuration. The structure of a [Formula: see text]-Au phase, whose in-plane top atomic layer positions were previously determined by an electron holography technique (Grozea et al 1998 Surf. Sci. 418 32), is calculated using total energy minimization. The Patterson function for this structure is calculated and is in good agreement with data from an in-plane x-ray diffraction study (Dornisch et al 1991 Phys. Rev. B 44 11221). Filled and empty state scanning tunneling microscopy (STM) images are calculated for domain walls and the [Formula: see text]-Au structure. The [Formula: see text]-Au phase is 2D chiral and this is evident in computed and actual STM images. [Formula: see text]-Au and domain wall structures contain the SiAu4 motif with a butterfly wing shape. Chemical bonding within the Si-Au top layers of the [Formula: see text]-Au and [Formula: see text]-Au surfaces is analyzed and an explanation for the SiAu4 motif structure is given.

  17. Formation of InN atomic-size wires by simple N adsorption on the In/Si(111)-(4 × 1) surface

    NASA Astrophysics Data System (ADS)

    Guerrero-Sánchez, J.; Takeuchi, Noboru

    2016-11-01

    We have carried out first principles total energy calculations to study the formation of InN atomic-size wires on the In/Si(111)-(4 × 1) surface. In its most favorable adsorption site, a single N atom forms InN arrangements. The deposit of 0.25 monolayers (MLs) of N atoms, result in the breaking of one of the original In chains and the formation of an InN atomic size wire. Increasing the coverage up to 0.5 ML of N atoms results in the formation of two of those wires. Calculated surface formation energies show that for N-poor conditions the most stable configuration is the original In/Si(111)-(4 × 1) surface with no N atoms. Increasing the N content, and in a reduced range of chemical potential, the formation of an InN wire is energetically favorable. Instead, from intermediate to N-rich conditions, two InN atomic wires are more stable. Projected density of states calculations have shown a trend to form covalent bonds between the Insbnd p and Nsbnd p orbitals in these stable models.

  18. Stepwise mechanism and H2O-assisted hydrolysis in atomic layer deposition of SiO2 without a catalyst.

    PubMed

    Fang, Guo-Yong; Xu, Li-Na; Wang, Lai-Guo; Cao, Yan-Qiang; Wu, Di; Li, Ai-Dong

    2015-01-01

    Atomic layer deposition (ALD) is a powerful deposition technique for constructing uniform, conformal, and ultrathin films in microelectronics, photovoltaics, catalysis, energy storage, and conversion. The possible pathways for silicon dioxide (SiO2) ALD using silicon tetrachloride (SiCl4) and water (H2O) without a catalyst have been investigated by means of density functional theory calculations. The results show that the SiCl4 half-reaction is a rate-determining step of SiO2 ALD. It may proceed through a stepwise pathway, first forming a Si-O bond and then breaking Si-Cl/O-H bonds and forming a H-Cl bond. The H2O half-reaction may undergo hydrolysis and condensation processes, which are similar to conventional SiO2 chemical vapor deposition (CVD). In the H2O half-reaction, there are massive H2O molecules adsorbed on the surface, which can result in H2O-assisted hydrolysis of the Cl-terminated surface and accelerate the H2O half-reaction. These findings may be used to improve methods for the preparation of SiO2 ALD and H2O-based ALD of other oxides, such as Al2O3, TiO2, ZrO2, and HfO2.

  19. Chemical reactions during plasma-enhanced atomic layer deposition of SiO2 films employing aminosilane and O2/Ar plasma at 50 °C

    NASA Astrophysics Data System (ADS)

    Lu, Yi; Kobayashi, Akiko; Kondo, Hiroki; Ishikawa, Kenji; Sekine, Makoto; Hori, Masaru

    2014-01-01

    We report the temporal evolution of surface species observed in situ using attenuated total reflection Fourier transform infrared absorption spectroscopy (ATR-FTIR) during plasma-enhanced atomic layer deposition (PE-ALD) of SiO2 films employing aminosilane and an O2/Ar plasma at a temperature of 50 °C. Reversals in the appearance of IR absorbance features associated with SiO-H, C-Hx, and Si-H proved to coincide with the self-limiting reaction property in ALD. Our IR results indicate that an O2/Ar plasma can both removed CHx groups and transform SiH surface species to SiOH. In addition, SiO2 deposition was confirmed by a continuous increase in Si-O absorbance with each PE-ALD step, which becomes stable after several cycles. On the basis of our results, the mechanism of low temperature SiO2 PE-ALD was discussed.

  20. Plasma-Enhanced Atomic Layer Deposition of SiN-AlN Composites for Ultra Low Wet Etch Rates in Hydrofluoric Acid.

    PubMed

    Kim, Yongmin; Provine, J; Walch, Stephen P; Park, Joonsuk; Phuthong, Witchukorn; Dadlani, Anup L; Kim, Hyo-Jin; Schindler, Peter; Kim, Kihyun; Prinz, Fritz B

    2016-07-13

    The continued scaling in transistors and memory elements has necessitated the development of atomic layer deposited (ALD) of hydrofluoric acid (HF) etch resistant and electrically insulating films for sidewall spacer processing. Silicon nitride (SiN) has been the prototypical material for this need and extensive work has been conducted into realizing sufficiently lower wet etch rates (WERs) as well as leakage currents to meet industry needs. In this work, we report on the development of plasma-enhanced atomic layer deposition (PEALD) composites of SiN and AlN to minimize WER and leakage current density. In particular, the role of aluminum and the optimum amount of Al contained in the composite structures have been explored. Films with near zero WER in dilute HF and leakage currents density similar to pure PEALD SiN films could be simultaneously realized through composites which incorporate ≥13 at. % Al, with a maximum thermal budget of 350 °C.

  1. Plasma-Enhanced Atomic Layer Deposition of SiN-AlN Composites for Ultra Low Wet Etch Rates in Hydrofluoric Acid.

    PubMed

    Kim, Yongmin; Provine, J; Walch, Stephen P; Park, Joonsuk; Phuthong, Witchukorn; Dadlani, Anup L; Kim, Hyo-Jin; Schindler, Peter; Kim, Kihyun; Prinz, Fritz B

    2016-07-13

    The continued scaling in transistors and memory elements has necessitated the development of atomic layer deposited (ALD) of hydrofluoric acid (HF) etch resistant and electrically insulating films for sidewall spacer processing. Silicon nitride (SiN) has been the prototypical material for this need and extensive work has been conducted into realizing sufficiently lower wet etch rates (WERs) as well as leakage currents to meet industry needs. In this work, we report on the development of plasma-enhanced atomic layer deposition (PEALD) composites of SiN and AlN to minimize WER and leakage current density. In particular, the role of aluminum and the optimum amount of Al contained in the composite structures have been explored. Films with near zero WER in dilute HF and leakage currents density similar to pure PEALD SiN films could be simultaneously realized through composites which incorporate ≥13 at. % Al, with a maximum thermal budget of 350 °C. PMID:27295338

  2. Mitigating valley-driven localization in atomically thin dopant chains in Si

    NASA Astrophysics Data System (ADS)

    Dusko, Amintor; Saraiva, A. L.; Koiller, Belita

    2016-09-01

    A theoretical study of the localization properties of nanowires of dopants in silicon (Si) fabricated by ionic implantation or scanning tunnel microscope lithography is presented for a model incorporating the currently unavoidable imprecision in individual donor positioning. Experiments have shown that Ohm's law holds in some cases, in apparent defiance to the Anderson localization theory in one dimension. We investigate how valley interference affects the traditional theory of electronic structure of disordered systems. Each isolated donor orbital is realistically described by multivalley effective-mass theory. We extend this model to describe chains of donors as a linear combination of dopant orbitals. Disorder in donor positioning is taken into account, leading to an intricate disorder distribution of hoppings between nearest-neighbor donor sites (donor-donor tunnel coupling)—an effect of valley interference. A decay length, related to the usual localization length, is obtained for phosphorous (P) donor chains from a transfer-matrix approach and is further compared with the chain length. We quantitatively determine the impact of uncertainties δ R in the implantation position relative to a target and also compare our results with those obtained without valley interference. We analyze systematically the aimed interdonor separation dependence (R0) and show that fairly diluted donor chains (R0=7.7 nm) may be as long as 100 nm before the effective onset of Anderson localization, as long as the positioning error is under a lattice parameter (δ R <0.543 nm).

  3. Origin of the metal-insulator transition of indium atom wires on Si(111)

    NASA Astrophysics Data System (ADS)

    Kim, Sun-Woo; Cho, Jun-Hyung

    2016-06-01

    As a prototypical one-dimensional electron system, self-assembled indium (In) nanowires on the Si(111) surface have been believed to drive a metal-insulator transition by a charge-density-wave (CDW) formation due to Fermi surface nesting. Here, our first-principles calculations demonstrate that the structural phase transition from the high-temperature 4 ×1 phase to the low-temperature 8 ×2 phase occurs through an exothermic reaction with the consecutive bond-breaking and bond-making processes, giving rise to an energy barrier between the two phases as well as a gap opening. This atomistic picture for the phase transition not only identifies its first-order nature but also solves a long-standing puzzle of the origin of the metal-insulator transition in terms of the ×2 periodic lattice reconstruction of In hexagons via bond breakage and new bond formation, not by the Peierls-instability-driven CDW formation.

  4. The effect of atomic structure on interface spin-polarization of half-metallic spin valves: Co{sub 2}MnSi/Ag epitaxial interfaces

    SciTech Connect

    Nedelkoski, Zlatko; Hasnip, Philip J.; Kuerbanjiang, Balati; Higgins, Edward; Lazarov, Vlado K.; Sanchez, Ana M.; Bell, Gavin R.; Oogane, Mikihiko; Hirohata, Atsufumi

    2015-11-23

    Using density functional theory calculations motivated by aberration-corrected electron microscopy, we show how the atomic structure of a fully epitaxial Co{sub 2}MnSi/Ag interfaces controls the local spin-polarization. The calculations show clear difference in spin-polarization at Fermi level between the two main types: bulk-like terminated Co/Ag and Mn-Si/Ag interfaces. Co/Ag interface spin-polarization switches sign from positive to negative, while in the case of Mn-Si/Ag, it is still positive but reduced. Cross-sectional atomic structure analysis of Co{sub 2}MnSi/Ag interface, part of a spin-valve device, shows that the interface is determined by an additional layer of either Co or Mn. The presence of an additional Mn layer induces weak inverse spin-polarisation (−7%), while additional Co layer makes the interface region strongly inversely spin-polarized (−73%). In addition, we show that Ag diffusion from the spacer into the Co{sub 2}MnSi electrode does not have a significant effect on the overall Co{sub 2}MnSi /Ag performance.

  5. Fluorocarbon assisted atomic layer etching of SiO{sub 2} using cyclic Ar/C{sub 4}F{sub 8} plasma

    SciTech Connect

    Metzler, Dominik; Oehrlein, Gottlieb S.; Bruce, Robert L.; Engelmann, Sebastian; Joseph, Eric A.

    2014-03-15

    The authors demonstrate atomic layer etching of SiO{sub 2} using a steady-state Ar plasma, periodic injection of a defined number of C{sub 4}F{sub 8} molecules, and synchronized plasma-based Ar{sup +} ion bombardment. C{sub 4}F{sub 8} injection enables control of the deposited fluorocarbon (FC) layer thickness in the one to several Ångstrom range and chemical modification of the SiO{sub 2} surface. For low energy Ar{sup +} ion bombardment conditions, the physical sputter rate of SiO{sub 2} vanishes, whereas SiO{sub 2} can be etched when FC reactants are present at the surface. The authors have measured for the first time the temporal variation of the chemically enhanced etch rate of SiO{sub 2} for Ar{sup +} ion energies below 30 eV as a function of fluorocarbon surface coverage. This approach enables controlled removal of Ångstrom-thick SiO{sub 2} layers. Our results demonstrate that development of atomic layer etching processes even for complex materials is feasible.

  6. Multiple doping structures of the rare-earth atoms in β-SiAlON:Ce phosphors and their effects on luminescence properties.

    PubMed

    Gan, Lin; Xu, Fang-Fang; Zeng, Xiong-Hui; Li, Zuo-Sheng; Mao, Zhi-Yong; Lu, Ping; Zhu, Ying-Chun; Liu, Xue-Jian; Zhang, Lin-Lin

    2015-07-14

    The critical doping structures of rare-earth atoms in the promising β-SiAlON phosphors have long been argued owing to the lack of direct evidence. Here, the exact locations and coordination of the Ce rare-earth atoms in the β-SiAlON structure have been examined using an atom-resolved Cs-corrected scanning transmission electron microscope. Three different occupation sites for the Ce atoms have been directly observed: two of them are in the structural channel coordinated with six and nine N(O) atoms, respectively; the other one is the unexpected substitution site for Si(Al). The chemical valences and stabilities of the doping Ce ions at the different occupation sites have been evaluated using density functional calculations. Correlation of the different doping structures with the luminescence properties has been investigated by the aid of cathodoluminescence (CL) microanalysis, which verifies the different contribution of the interstitial trivalent Ce ions to the light emission while no luminescence is observed for the substitutional doping of quadrivalent Ce.

  7. Effect of passivation layer grown by atomic layer deposition and sputtering processes on Si quantum dot superlattice to generate high photocurrent for high-efficiency solar cells

    NASA Astrophysics Data System (ADS)

    Maksudur Rahman, Mohammad; Higo, Akio; Sekhar, Halubai; Erman Syazwan, Mohd; Hoshi, Yusuke; Usami, Noritaka; Samukawa, Seiji

    2016-03-01

    The effect of passivation films on a Si quantum dot superlattice (QDSL) was investigated to generate high photocurrent in solar-cell applications. Three types of passivation films, sputter-grown amorphous silicon carbide (a-SiC), hydrogenated a-SiC (a-SiC:H), and atomic-layer-deposited aluminum oxide (ALD-Al2O3), were used to passivate the Si QDSLs containing a stack of four 4 nm Si nanodisks (NDs) and 2 nm silicon carbide (SiC) films fabricated by neutral beam etching (NBE). Because of the high surface-to-volume ratio typically present in quantum Si-NDs formed in the top-down NBE process, there is a tendency to form larger surface dangling bonds on untreated Si-ND surfaces as well as to have short distance (<10 nm) between high-aspect-ratio nanopillars of stacked 4 nm Si-NDs/2 nm SiC films, which conventionally sputter SiC films cannot uniformly cover. Therefore, we optimized the passivation techniques with an ALD-Al2O3 film. Scanning electron microscopy (SEM) analysis helped to explain the surface morphology before and after the passivation of the QDSLs. After the completion of the passivation process, the quality of the top surface films of the QDSLs was analyzed from the surface roughness by atomic force microscopy (AFM) analysis, which revealed that ALD-Al2O3 passivated films had the smallest roughness (RMS) of 1.09 nm with respect to sputter-grown a-SiC (RMS: 1.75 nm) and a-SiC:H (RMS: 1.54 nm) films. Conductive atomic force microscopy (CAFM) revealed that ALD-Al2O3 passivation decreased the surface-leakage current as a result of proper passivation of side-wall surface defects in the QDSLs. The carrier transport characteristics were extracted from the QDSLs using the photovoltaic (PV) properties of p++/i/n+ solar cells, where the QDSLs consisted of different passivation layers acting as intermediate layers (i-layers) between the high-doping-density p++ Si (1 × 1020 cm-3) and n+ Si (1 × 1019 cm-3) substrates. High-doping-density p++ Si acted as a hole

  8. Optimal Ge/SiGe nanofin geometries for hole mobility enhancement: Technology limit from atomic simulations

    SciTech Connect

    Vedula, Ravi Pramod; Mehrotra, Saumitra; Kubis, Tillmann; Povolotskyi, Michael; Klimeck, Gerhard; Strachan, Alejandro

    2015-05-07

    We use first principles simulations to engineer Ge nanofins for maximum hole mobility by controlling strain tri-axially through nano-patterning. Large-scale molecular dynamics predict fully relaxed, atomic structures for experimentally achievable nanofins, and orthogonal tight binding is used to obtain the corresponding electronic structure. Hole transport properties are then obtained via a linearized Boltzmann formalism. This approach explicitly accounts for free surfaces and associated strain relaxation as well as strain gradients which are critical for quantitative predictions in nanoscale structures. We show that the transverse strain relaxation resulting from the reduction in the aspect ratio of the fins leads to a significant enhancement in phonon limited hole mobility (7× over unstrained, bulk Ge, and 3.5× over biaxially strained Ge). Maximum enhancement is achieved by reducing the width to be approximately 1.5 times the height and further reduction in width does not result in additional gains. These results indicate significant room for improvement over current-generation Ge nanofins, provide geometrical guidelines to design optimized geometries and insight into the physics behind the significant mobility enhancement.

  9. Atomic layer deposition of perovskite oxides and their epitaxial integration with Si, Ge, and other semiconductors

    SciTech Connect

    McDaniel, Martin D.; Ngo, Thong Q.; Hu, Shen; Ekerdt, John G.; Posadas, Agham; Demkov, Alexander A.

    2015-12-15

    Atomic layer deposition (ALD) is a proven technique for the conformal deposition of oxide thin films with nanoscale thickness control. Most successful industrial applications have been with binary oxides, such as Al{sub 2}O{sub 3} and HfO{sub 2}. However, there has been much effort to deposit ternary oxides, such as perovskites (ABO{sub 3}), with desirable properties for advanced thin film applications. Distinct challenges are presented by the deposition of multi-component oxides using ALD. This review is intended to highlight the research of the many groups that have deposited perovskite oxides by ALD methods. Several commonalities between the studies are discussed. Special emphasis is put on precursor selection, deposition temperatures, and specific property performance (high-k, ferroelectric, ferromagnetic, etc.). Finally, the monolithic integration of perovskite oxides with semiconductors by ALD is reviewed. High-quality epitaxial growth of oxide thin films has traditionally been limited to physical vapor deposition techniques (e.g., molecular beam epitaxy). However, recent studies have demonstrated that epitaxial oxide thin films may be deposited on semiconductor substrates using ALD. This presents an exciting opportunity to integrate functional perovskite oxides for advanced semiconductor applications in a process that is economical and scalable.

  10. Energetics and kinetics of Cu atoms and clusters on the Si(111)-7 × 7 surface: first-principles calculations.

    PubMed

    Ren, Xiao-Yan; Niu, Chun-Yao; Chen, Wei-Guang; Tang, Ming-Sheng; Cho, Jun-Hyung

    2016-07-21

    Exploring the properties of noble metal atoms and nano- or subnano-clusters on the semiconductor surface is of great importance in many surface catalytic reactions, self-assembly processes, crystal growth, and thin film epitaxy. Here, the energetics and kinetic properties of a single Cu atom and previously reported Cu magic clusters on the Si(111)-(7 × 7) surface are re-examined by the state-of-the-art first-principles calculations based on density functional theory. First of all, the diffusion path and high diffusion rate of a Cu atom on the Si(111)-(7 × 7) surface are identified by mapping out the total potential energy surface of the Cu atom as a function of its positions on the surface, supporting previous experimental hypothesis that the apparent triangular light spots observed by scanning tunneling microscopy (STM) are resulted from a single Cu atom frequently hopping among adjacent adsorption sites. Furthermore, our findings confirm that in the low coverage of 0.15 monolayer (ML) the previously proposed hexagonal ring-like Cu6 cluster configuration assigned to the STM pattern is considerably unstable. Importantly, the most stable Cu6/Si(111) complex also possesses a distinct simulated STM pattern with the experimentally observed ones. Instead, an energetically preferred solid-centered Cu7 structure exhibits a reasonable agreement between the simulated STM patterns and the experimental images. Therefore, the present findings convincingly rule out the tentative six-atom model and provide new insights into the understanding of the well-defined Cu nanocluster arrays on the Si(111)-(7 × 7) surface. PMID:27341196

  11. Energetics and kinetics of Cu atoms and clusters on the Si(111)-7 × 7 surface: first-principles calculations.

    PubMed

    Ren, Xiao-Yan; Niu, Chun-Yao; Chen, Wei-Guang; Tang, Ming-Sheng; Cho, Jun-Hyung

    2016-07-21

    Exploring the properties of noble metal atoms and nano- or subnano-clusters on the semiconductor surface is of great importance in many surface catalytic reactions, self-assembly processes, crystal growth, and thin film epitaxy. Here, the energetics and kinetic properties of a single Cu atom and previously reported Cu magic clusters on the Si(111)-(7 × 7) surface are re-examined by the state-of-the-art first-principles calculations based on density functional theory. First of all, the diffusion path and high diffusion rate of a Cu atom on the Si(111)-(7 × 7) surface are identified by mapping out the total potential energy surface of the Cu atom as a function of its positions on the surface, supporting previous experimental hypothesis that the apparent triangular light spots observed by scanning tunneling microscopy (STM) are resulted from a single Cu atom frequently hopping among adjacent adsorption sites. Furthermore, our findings confirm that in the low coverage of 0.15 monolayer (ML) the previously proposed hexagonal ring-like Cu6 cluster configuration assigned to the STM pattern is considerably unstable. Importantly, the most stable Cu6/Si(111) complex also possesses a distinct simulated STM pattern with the experimentally observed ones. Instead, an energetically preferred solid-centered Cu7 structure exhibits a reasonable agreement between the simulated STM patterns and the experimental images. Therefore, the present findings convincingly rule out the tentative six-atom model and provide new insights into the understanding of the well-defined Cu nanocluster arrays on the Si(111)-(7 × 7) surface.

  12. Structural damage in thin SLIM-Cut c-Si foils fabricated for solar cell purposes: atomic assessment by electron spin resonance

    NASA Astrophysics Data System (ADS)

    Kepa, J.; Martini, R.; Stesmans, A.

    2015-11-01

    Within the context of reducing production costs, thin (<90 μm) silicon foils intended for photovoltaic applications have been fabricated from standard (100)Si wafers using a low-temperature (<150 °C) stress-induced lift-off process. A multi-frequency electron spin resonance (ESR) study was performed in order to evaluate, at atomic scale, the quality of the material in terms of defects, including identification and quantification. Generally, a complex ESR spectrum is observed, disentangled as the superposition of three separate signals. This includes, most prominently (˜91% of total density) the D-line (Si3 ≡ Si· dangling bonds in a disordered Si environment), a set (˜6%) of highly anisotropic signals ascribed to dislocations (K1-like), and a triplet, identified as the Si-SL5 N-donor defect. Defect density depth profiling from the lift-off side shows all signals disappear in tandem after etching off a ˜33 μm thick Si layer, indicating a highly correlated-equal in relative terms-distribution of the three types of defects over the affected top part of the Si foil. The defect density is found to be highly non-uniform laterally, with the density peaking near the crack initiation point, from which defect generation spreads. It is thus found that the SLIM-Cut method for fabrication of thin Si foils results in the introduction of defects that would unacceptably impair the functionality of photovoltaic cells built on these substrates. Fortunately, this may be cured by etching off a thin top Si layer, resulting in a most useful thin Si foil of standard high quality.

  13. Atomic-layer-deposited Al2O3 thin films with thin SiO2 layers grown by in situ O3 oxidation

    NASA Astrophysics Data System (ADS)

    Kim, Seong Keun; Hwang, Cheol Seong

    2004-08-01

    The growth, thermal annealing behaviors, and electrical properties of Al2O3 thin films grown by atomic layer deposition (ALD) on bare (100)Si and various oxidized Si wafers, by in situ O3 oxidation at 400°C and ex situ rapid thermal annealing (RTA) under O2 atmosphere at 900°C, were investigated. The ALD process was performed using Al(CH3)3 and high concentration of O3(400gm3). The high oxidation potential of O3 oxidized the Si surface at a very early stage of film growth and eliminated the incubation period even on a bare Si surface. The as-grown Al2O3 films had excess oxygen in the films, which diffused to the film Si interface and increased the interfacial layer by oxidizing the Si substrates during postannealing. The Al2O3 films grown on a bare Si substrate had the highest concentration of excess oxygen which resulted in the largest increase in the interfacial layer thickness during postannealing. As a result, the initial oxidation of the Si wafer did not significantly decrease the capacitance density compared to the films grown on a nonoxidized Si wafer at the as-deposited and postannealed states. Therefore, the Al2O3 layers grown using a high concentration of O3 oxidant on the in situ O3 oxidized Si wafers showed real high-k gate dielectric performance although the dielectric constants of the Al2O3 films were rather small (˜9) compared to other high-k gate dielectric films.

  14. TESTING OF INDOOR RADON REDUCTION TECHNIQUES IN BASEMENT HOUSES HAVING ADJOINING WINGS

    EPA Science Inventory

    The report gives results of tests of indoor radon reduction techniques in 12 existing Maryland houses, with the objective of determining when basement houses with adjoining wings require active soil depressurization (ASD) treatment of both wings, and when treatment of the basemen...

  15. AERIAL SHOWING COMPLETED REMOTE ANALYTICAL FACILITY (CPP627) ADJOINING FUEL PROCESSING ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    AERIAL SHOWING COMPLETED REMOTE ANALYTICAL FACILITY (CPP-627) ADJOINING FUEL PROCESSING BUILDING AND EXCAVATION FOR HOT PILOT PLANT TO RIGHT (CPP-640). INL PHOTO NUMBER NRTS-60-1221. J. Anderson, Photographer, 3/22/1960 - Idaho National Engineering Laboratory, Idaho Chemical Processing Plant, Fuel Reprocessing Complex, Scoville, Butte County, ID

  16. Raman and ellipsometry spectroscopic analysis of graphene films grown directly on Si substrate via CVD technique for estimating the graphene atomic planes number

    NASA Astrophysics Data System (ADS)

    Al-Hazmi, F. S.; Beall, Gary W.; Al-Ghamdi, A. A.; Alshahrie, Ahmed; Shokr, F. S.; Mahmoud, Waleed E.

    2016-08-01

    Two reliable approaches for estimating the number of atomic planes of graphene films grown on Si substrate were demonstrated by Raman and ellipsometry spectroscopies. The first approach depends on the measurement of the ratio of the integrated Raman scattering intensity of the graphene G band to the optical phonon band of Si substrate (IG/ISi). The second approach belongs to ellipsometry measurement of the ratio of the amplitude of the reflected polarized light from the surface of the graphene films to the amplitude of reflected polarized light from the surface of the Si substrate (ΨG/ΨSi). These two approaches could efficiently recognize the number of atomic planes in the graphene films (1 ≤ n ≤ 10). The results were compared with atomic force microscopy (AFM) measurement and showed a linear regression with slope of 0.36 ± 0.01 nm/graphene layer. The Two approaches will open a new avenue to efficiently count the number of graphene layers during the preparation process.

  17. Mobile Block Hessian Approach with Adjoined Blocks: An Efficient Approach for the Calculation of Frequencies in Macromolecules.

    PubMed

    Ghysels, A; Van Speybroeck, V; Pauwels, E; Van Neck, D; Brooks, B R; Waroquier, M

    2009-05-12

    In an earlier work, the authors developed a new method, the mobile block Hessian (MBH) approach, to accurately calculate vibrational modes for partially optimized molecular structures [ J. Chem. Phys. 2007 , 126 ( 22 ), 224102. ]. It is based on the introduction of blocks, consisting of groups of atoms, that can move as rigid bodies. The internal geometry of the blocks need not correspond to an overall optimization state of the total molecular structure. The standard MBH approach considers free blocks with six degrees of freedom. In the extended MBH approach introduced herein, the blocks can be connected by one or two adjoining atoms, which further reduces the number of degrees of freedom. The new approach paves the way for the normal-mode analysis of biomolecules such as proteins. It rests on the hypothesis that low-frequency modes of proteins can be described as pure rigid-body motions of blocks of consecutive amino acid residues. The method is validated for a series of small molecules and further applied to alanine dipeptide as a prototype to describe vibrational interactions between two peptide units; to crambin, a small protein with 46 amino acid residues; and to ICE/caspase-1, which contains 518 amino acid residues.

  18. Interfacial atomic site characterization by photoelectron diffraction for 4H-AlN/4H-SiC(11\\bar{2}0) heterojunction

    NASA Astrophysics Data System (ADS)

    Maejima, Naoyuki; Horita, Masahiro; Matsui, Hirosuke; Matsushita, Tomohiro; Daimon, Hiroshi; Matsui, Fumihiko

    2016-08-01

    The interfacial atomic structure of an AlN thin film on a nonpolar 4H-SiC(11\\bar{2}0) substrate grown by atomic Al and N plasma deposition was studied by photoelectron diffraction and spectroscopy. The epitaxial growth of the thin film was confirmed by the comparison of element-specific photoelectron intensity angular distributions (PIADs). Depth profiles were analyzed by angle-resolved constant-final-state-mode X-ray photoelectron spectroscopy (AR-XPS). No polar angular dependence was observed in Al 2p spectra, while an additional intermixing component was found in interface-sensitive N 1s spectra. The site-specific N 1s PIADs for the AlN film and an intermixing component were derived from two N 1s PIADs with different binding energies. We attributed the intermixing component to SiN interfacial layer sites. In order to prevent SiN growth at the interface, we deposited Al on the SiC(11\\bar{2}0) substrate prior to the AlN growth. A significant reduction in the amount of intermixing components at the AlN/SiC interface was confirmed by AR-XPS.

  19. Low viscosity and high attenuation in MgSiO3 post-perovskite inferred from atomic-scale calculations

    NASA Astrophysics Data System (ADS)

    Goryaeva, Alexandra M.; Carrez, Philippe; Cordier, Patrick

    2016-10-01

    This work represents a numerical study of the thermal activation for dislocation glide of the [100](010) slip system in MgSiO3 post-perovskite (Mg-ppv) at 120 GPa. We propose an approach based on a one-dimensional line tension model in conjunction with atomic-scale calculations. In this model, the key parameters, namely, the line tension and the Peierls barrier, are obtained from density functional theory calculations. We find a Peierls stress σp = 2.1 GPa and a line tension Γ = 9.2 eV/Å, which lead to a kink-pair enthalpy (under zero stress) of 2.69 eV. These values confirm that this slip system bears a very low lattice friction because it vanishes for temperatures above approximately 500 K under mantle conditions. In the Earth’s mantle, high-pressure Mg-ppv silicate is thus expected to become as ductile as ferropericlase. These results confirm the hypothesis of a weak layer in the D″ layer where Mg-ppv is present. Easy glide along [100](010) suggests strong preferred orientations with (010) planes aligned. Highly mobile [100] dislocations are also likely to respond to stresses related to seismic waves, leading to energy dissipation and strong attenuation.

  20. Low viscosity and high attenuation in MgSiO3 post-perovskite inferred from atomic-scale calculations

    PubMed Central

    Goryaeva, Alexandra M.; Carrez, Philippe; Cordier, Patrick

    2016-01-01

    This work represents a numerical study of the thermal activation for dislocation glide of the [100](010) slip system in MgSiO3 post-perovskite (Mg-ppv) at 120 GPa. We propose an approach based on a one-dimensional line tension model in conjunction with atomic-scale calculations. In this model, the key parameters, namely, the line tension and the Peierls barrier, are obtained from density functional theory calculations. We find a Peierls stress σp = 2.1 GPa and a line tension Γ = 9.2 eV/Å, which lead to a kink-pair enthalpy (under zero stress) of 2.69 eV. These values confirm that this slip system bears a very low lattice friction because it vanishes for temperatures above approximately 500 K under mantle conditions. In the Earth’s mantle, high-pressure Mg-ppv silicate is thus expected to become as ductile as ferropericlase. These results confirm the hypothesis of a weak layer in the D″ layer where Mg-ppv is present. Easy glide along [100](010) suggests strong preferred orientations with (010) planes aligned. Highly mobile [100] dislocations are also likely to respond to stresses related to seismic waves, leading to energy dissipation and strong attenuation. PMID:27708386

  1. Effects of interstitial H and/or C atoms on the magnetic and magnetocaloric properties of La(Fe, Si)13-based compounds

    NASA Astrophysics Data System (ADS)

    Zhang, Hu; Hu, FengXia; Sun, JiRong; Shen, BaoGen

    2013-12-01

    La(Fe, Si)13-based compounds have been considered as promising candidates for magnetic refrigerants particularly near room temperature. Herein we review recent progress particularly in the study of the effects of interstitial H and/or C atoms on the magnetic and magnetocaloric properties of La(Fe, Si)13 compounds. By introducing H and/or C atoms, the Curie temperature T C increases notably with the increase of lattice expansion which makes the Fe 3 d band narrow and reduces the overlap of the Fe 3 d wave functions. The first-order itinerant-electron metamagnetic transition is conserved and the MCE still remains high after hydrogen absorption. In contrast, the characteristic of magnetic transition varies from first-order to second-order with the increase of C concentration, which leads to remarkable reduction of thermal and magnetic hysteresis. In addition, the introduction of interstitial C atoms promotes the formation of NaZn13-type (1:13) phase in La(Fe, Si)13 compounds, and thus reducing the annealing time significantly from 40 days for LaFe11.7Si1.3 to a week for LaFe11.7Si1.3C0.2. The pre-occupied interstitial C atoms may depress the rate of hydrogen absorption and release, which is favorable to the accurate control of hydrogen content. It is found that the reduction of particle size would greatly depress the hysteresis loss and improve the hydrogenation process. By the incorporation of both H and C atoms, large MCE without hysteresis loss can be obtained in La(Fe, Si)13 compounds around room temperature, for instance, La0.7Pr0.3Fe11.5Si1.5C0.2H1.2 exhibits a large |Δ S M| of 22.1 J/(kg·K) at T C = 321 K without hysteresis loss for a field change of 0-5 T.

  2. Oxidation precursor dependence of atomic layer deposited Al2O3 films in a-Si:H(i)/Al2O3 surface passivation stacks.

    PubMed

    Xiang, Yuren; Zhou, Chunlan; Jia, Endong; Wang, Wenjing

    2015-01-01

    In order to obtain a good passivation of a silicon surface, more and more stack passivation schemes have been used in high-efficiency silicon solar cell fabrication. In this work, we prepared a-Si:H(i)/Al2O3 stacks on KOH solution-polished n-type solar grade mono-silicon(100) wafers. For the Al2O3 film deposition, both thermal atomic layer deposition (T-ALD) and plasma enhanced atomic layer deposition (PE-ALD) were used. Interface trap density spectra were obtained for Si passivation with a-Si films and a-Si:H(i)/Al2O3 stacks by a non-contact corona C-V technique. After the fabrication of a-Si:H(i)/Al2O3 stacks, the minimum interface trap density was reduced from original 3 × 10(12) to 1 × 10(12) cm(-2) eV(-1), the surface total charge density increased by nearly one order of magnitude for PE-ALD samples and about 0.4 × 10(12) cm(-2) for a T-ALD sample, and the carrier lifetimes increased by a factor of three (from about 10 μs to about 30 μs). Combining these results with an X-ray photoelectron spectroscopy analysis, we discussed the influence of an oxidation precursor for ALD Al2O3 deposition on Al2O3 single layers and a-Si:H(i)/Al2O3 stack surface passivation from field-effect passivation and chemical passivation perspectives. In addition, the influence of the stack fabrication process on the a-Si film structure was also discussed in this study.

  3. Infrared Spectra and Density Functional Calculations for Singlet CH2═SiX2 and Triplet HC-SiX3 and XC-SiX3 Intermediates in Reactions of Laser-Ablated Silicon Atoms with Di-, Tri-, and Tetrahalomethanes.

    PubMed

    Cho, Han-Gook; Andrews, Lester

    2016-03-21

    Reactions of laser-ablated silicon atoms with di-, tri-, and tetrahalomethanes in excess argon were investigated, and the products were identified from the matrix infrared spectra, isotopic shifts, and density functional theory energy, bond length, and frequency calculations. Dihalomethanes produce planar singlet silenes (CH2═SiX2), and tri- and tetrahalomethanes form triplet halosilyl carbenes (HC-SiX3 and XC-SiX3). The Si-bearing molecules identified are the most stable, lowest-energy product in the reaction systems. While the C-Si bond in the silene is a true double bond, the C-Si bond in the carbene is a shortened single bond enhanced by hyperconjugation of the two unpaired electrons on C to σ*(Si-X) orbitals, which contributes stabilization through a small amount of π-bonding and reduction of the HCSi or XCSi angles. The C-Si bond lengths in these carbenes (1.782 Å for HC-SiF3) are between the single-bond length in the unobserved first insertion intermediate (1.975 Å for CHF2-SiF) and the double-bond length in the silene (1.704 Å for CHF═SiF2). The silicon s(2)p(2) and titanium s(2)d(2) electron configurations produce similar primary products, but the methylidyne with Ti has a bond to carbon stronger than that of the halosilyl carbene.

  4. Synergic effect of atomic oxygen and outgassing phenomena on Carbon/SiC composites for space applications

    NASA Astrophysics Data System (ADS)

    Albano, Marta

    so that sublimation and ablation easily can take place. The key role played by carbon composites in re-entry environment is due to their high stability at high temperature, preserving their mechanical properties. However, most of these applications involve extended time periods in oxidizing environments where carbon reacts rapidly with oxygen at temperatures as low as 770K and the composites are subjected to oxidation degradation. For these reasons coated C/C and C/SiC composites are the most promising materials for the exposed surface of a thermal protection system. The modern approaches to a design of such materials assume broad application of mathematical and physical simulation methods. But mathematical simulation is impossible if there is no true information available on the characteristics (properties) of objects analyzed. In the majority of cases in practice the direct measurement of materials thermo physical properties, especially of complex composition, is impossible. There is only one way which permits to overcome these complexities - the indirect measurement. Mathematically, such an approach is usually formulated as a solution of the inverse problem: through direct measurements of system's state (temperature, component concentration, etc.) define the properties of a system analyzed, for example, the materials thermophysical characteristics. Violation of cause-and-effect relations in the statement of these problems results in their correctness in mathematical sense (i.e., the absence of existence and/or uniqueness and/or stability of the solution). Hence to solve such problems special methods are developed usually called regularized. In order to guarantee the success of a space structure there is the necessity to study the synergic effects of all the challenges that the harsh space environment place to the structure. For this reason here is presented a joint experimental study on synergic effects on C/SiC composites. Outgassing and atomic oxygen corrosion

  5. Mechanistic study of atomic layer deposition of Al{sub x}Si{sub y}O thin film via in-situ FTIR spectroscopy

    SciTech Connect

    Cho, Jea; Kim, Taeseung; Seegmiller, Trevor; Chang, Jane P.

    2015-09-15

    A study of surface reaction mechanism on atomic layer deposition (ALD) of aluminum silicate (Al{sub x}Si{sub y}O) was conducted with trimethylaluminum (TMA) and tetraethoxysilane (TEOS) as precursors and H{sub 2}O as the oxidant. In-situ Fourier transform infrared spectroscopy (FTIR) was utilized to elucidate the underlying surface mechanism that enables the deposition of Al{sub x}Si{sub y}O by ALD. In-situ FTIR study revealed that ineffective hydroxylation of the surface ethoxy (–OCH{sub 2}CH{sub 3}) groups prohibits ALD of SiO{sub 2} by TEOS/H{sub 2}O. In contrast, effective desorption of the surface ethoxy group was observed in TEOS/H{sub 2}O/TMA/H{sub 2}O chemistry. The presence of Al-OH* group in vicinity of partially hydroxylated ethoxy (–OCH{sub 2}CH{sub 3}) group was found to propagate disproportionation reaction, which results in ALD of Al{sub x}Si{sub y}O. The maximum thickness from incorporation of SiO{sub x} from alternating exposures of TEOS/H{sub 2}O chemistry in Al{sub x}Si{sub y}O was found to be ∼2 Å, confirmed by high resolution transmission electron microscopy measurements.

  6. Impacts of Thermal Atomic Layer-Deposited AlN Passivation Layer on GaN-on-Si High Electron Mobility Transistors.

    PubMed

    Zhao, Sheng-Xun; Liu, Xiao-Yong; Zhang, Lin-Qing; Huang, Hong-Fan; Shi, Jin-Shan; Wang, Peng-Fei

    2016-12-01

    Thermal atomic layer deposition (ALD)-grown AlN passivation layer is applied on AlGaN/GaN-on-Si HEMT, and the impacts on drive current and leakage current are investigated. The thermal ALD-grown 30-nm amorphous AlN results in a suppressed off-state leakage; however, its drive current is unchanged. It was also observed by nano-beam diffraction method that thermal ALD-amorphous AlN layer barely enhanced the polarization. On the other hand, the plasma-enhanced chemical vapor deposition (PECVD)-deposited SiN layer enhanced the polarization and resulted in an improved drive current. The capacitance-voltage (C-V) measurement also indicates that thermal ALD passivation results in a better interface quality compared with the SiN passivation.

  7. Impacts of Thermal Atomic Layer-Deposited AlN Passivation Layer on GaN-on-Si High Electron Mobility Transistors

    NASA Astrophysics Data System (ADS)

    Zhao, Sheng-Xun; Liu, Xiao-Yong; Zhang, Lin-Qing; Huang, Hong-Fan; Shi, Jin-Shan; Wang, Peng-Fei

    2016-03-01

    Thermal atomic layer deposition (ALD)-grown AlN passivation layer is applied on AlGaN/GaN-on-Si HEMT, and the impacts on drive current and leakage current are investigated. The thermal ALD-grown 30-nm amorphous AlN results in a suppressed off-state leakage; however, its drive current is unchanged. It was also observed by nano-beam diffraction method that thermal ALD-amorphous AlN layer barely enhanced the polarization. On the other hand, the plasma-enhanced chemical vapor deposition (PECVD)-deposited SiN layer enhanced the polarization and resulted in an improved drive current. The capacitance-voltage (C-V) measurement also indicates that thermal ALD passivation results in a better interface quality compared with the SiN passivation.

  8. First principle study of magnetic and electronic properties of single X (X = Al, Si) atom added to small carbon clusters (C n X, n = 2-10)

    NASA Astrophysics Data System (ADS)

    Afshar, M.; Hoseini, S. S.; Sargolzaei, M.

    2016-07-01

    In this paper, the magnetic and electronic properties of single aluminum and silicon atom added to small carbon clusters (C n X; X = Al, Si; n = 2-10) are studied in the framework of generalized-gradient approximation using density functional theory. The calculations were performed for linear, two dimensional and three dimensional clusters based on full-potential local-orbital (FPLO) method. The total energies, HOMO-LUMO energy gap and total magnetic moments of the most stable structures are presented in this work. The calculations show that C n Si clusters have more stability compared to C n Al clusters. In addition, our magnetic calculations were shown that the C n Al isomers are magnetic objects whereas C n Si clusters are nonmagnetic objects.

  9. The atomic details of the interfacial interaction between the bottom electrode of Al/AlO{sub x}/Al Josephson junctions and HF-treated Si substrates

    SciTech Connect

    Zeng, L. J.; Nik, S.; Olsson, E.; Krantz, P.; Delsing, P.

    2015-04-28

    The interface between the Al bottom contact layer and Si substrates in Al based Josephson junctions is believed to have a significant effect on the noise observed in Al based superconducting devices. We have studied the atomic structure of it by transmission electron microscopy. An amorphous layer with a thickness of ∼5 nm was found between the bottom Al electrode and HF-treated Si substrate. It results from intermixing between Al, Si, and O. We also studied the chemical bonding states among the different species using energy loss near edge structure. The observations are of importance for the understanding of the origin of decoherence mechanisms in qubits based on these junctions.

  10. Relationship between passivation properties and band alignment in O3-based atomic-layer-deposited AlOx on crystalline Si for photovoltaic applications

    NASA Astrophysics Data System (ADS)

    Ikeno, Norihiro; Yamashita, Yoshihiro; Oji, Hiroshi; Miki, Shohei; Arafune, Koji; Yoshida, Haruhiko; Satoh, Shin-ichi; Hirosawa, Ichiro; Chikyow, Toyohiro; Ogura, Atsushi

    2015-08-01

    The passivation properties and band structures in aluminum oxide (AlOx) deposited by ozone-based atomic layer deposition (ALD) at room temperature on p-type crystalline silicon were investigated by X-ray photoelectron spectroscopy (XPS). The effective carrier lifetime depends on the thickness of AlOx films, since the field effects induced in the films by fixed charges depend on film thickness. The fixed charges are different by two orders of magnitude between films with thicknesses of 10 and 30 nm. At the 30-nm-thick AlOx/Si interface, the completely accumulated band bending of the Si surface was observed. On the other hand, a thin depletion layer was formed at the 10-nm-thick AlOx/Si interface. From the time-dependent XPS measurements, a hole trap was observed toward AlOx, in which trapping centers existed.

  11. Characterizing Fluorocarbon Assisted Atomic Layer Etching of Si Using Cyclic Ar/C4F8 and Ar/CHF3 Plasma

    DOE PAGES

    Metzler, Dominik; Li, Chen; Engelmann, Sebastian; Bruce, Robert L; Joseph, Eric A; Oehrlein, Gottlieb S

    2016-09-08

    With the increasing interest in establishing directional etching methods capable of atomic scale resolution for fabricating highly scaled electronic devices, the need for development and characterization of atomic layer etching (ALE) processes, or generally etch processes with atomic layer precision, is growing. In this work, a flux-controlled cyclic plasma process is used for etching of SiO2 and Si at the Angstrom-level. This is based on steady-state Ar plasma, with periodic, precise injection of a fluorocarbon (FC) precursor (C4F8 and CHF3), and synchronized, plasma-based Ar+ ion bombardment [D. Metzler et al., J Vac Sci Technol A 32, 020603 (2014), and D.more » Metzler et al., J Vac Sci Technol A 34, 01B101 (2016)]. For low energy Ar+ ion bombardment conditions, physical sputter rates are minimized, whereas material can be etched when FC reactants are present at the surface. This cyclic approach offers a large parameter space for process optimization. Etch depth per cycle, removal rates, and self-limitation of removal, along with material dependence of these aspects, were examined as a function of FC surface coverage, ion energy, and etch step length using in situ real time ellipsometry. The deposited FC thickness per cycle is found to have a strong impact on etch depth per cycle of SiO2 and Si, but is limited with regard to control over material etching selectivity. Ion energy over the 20 to 30 eV range strongly impacts material selectivity. The choice of precursor can have a significant impact on the surface chemistry and chemically enhanced etching. CHF3 has a lower FC deposition yield for both SiO2 and Si, and also exhibits a strong substrate dependence of FC deposition yield, in contrast to C4F8. The thickness of deposited FC layers using CHF3 is found to be greater for Si than for SiO2. X-ray photoelectron spectroscopy was used to study surface chemistry. When thicker FC films of 11 Å are employed, strong changes of FC film chemistry during a cycle are

  12. Ripple formation on atomically flat cleaved Si surface with roughness of 0.038 nm rms by low-energy Ar{sup 1+} ion bombardment

    SciTech Connect

    Pahlovy, Shahjada A.; Mahmud, S. F.; Yanagimoto, K.; Miyamoto, I.

    2011-03-15

    The authors have conducted research regarding ripple formation on an atomically flat cleaved Si surface by low-energy Ar{sup +} ion bombardment. The cleaved atomically flat and smooth plane of a Si wafer was obtained by cutting vertically against the orientation of a Si (100) wafer. Next, the cleaved surface was sputtered by a 1 keV Ar{sup +} ion beam at ion-incidence angles of 0 deg., 60 deg., 70 deg., and 80 deg. The results confirm the successful ripple formation at ion-incidence angles of 60 deg. - 80 deg. and that the wavelength of the ripples increases with the increase of the ion-incidence angle, as well as the inverse of ion doses. The direction of the ripple also changes from perpendicular to parallel to the projection of the ion-beam direction along the surface with the increasing ion-incidence angle. The authors have also observed the dose effects on surface roughness of cleaved Si surface at the ion-incidence angle of 60 deg., where the surface roughness increases with the increased ion dose. Finally, to understand the roughening mechanism, the authors studied the scaling behavior, measured the roughness exponent {alpha}, and compared the evolution of scaling regimes with Cuerno's one-dimensional simulation results.

  13. High efficiency n-Si/ p-Cu2O core-shell nanowires photodiode prepared by atomic layer deposition of Cu2O on well-ordered Si nanowires array

    NASA Astrophysics Data System (ADS)

    Kim, Hangil; Kim, Soo-Hyun; Ko, Kyung Yong; Kim, Hyungjun; Kim, Jaehoon; Oh, Jihun; Lee, Han-Bo-Ram

    2016-05-01

    A highly efficient n-Si/ p-Cu2O core-shell (C-S) nanowire (NW) photodiode was fabricated using Cu2O grown by atomic layer deposition (ALD) on a well-ordered Si NW array. Ordered Si nanowires arrays were fabricated by nano-sphere lithography to pattern metal catalysts for the metal-assisted etching of silicon, resulting in a Si NW arrays with a good arrangement, smooth surface and small diameter distribution. The ALD-Cu2O thin films were grown using a new non-fluorinated Cu precursor, bis(1-dimethylamino-2-methyl-2-butoxy)copper (C14H32N2O2Cu), and water vapor (H2O) at 140°C. Transmission electron microscopy equipped with an energy dispersive spectrometer confirmed that p-Cu2O thin films had been coated over arrayed Si NWs with a diameter of 150 nm (aspect ratio of ˜7.6). The C-S NW photodiode exhibited more sensitive photodetection performance under ultraviolet illumination as well as an enhanced photocurrent density in the forward biasing region than the planar structure diode. The superior performance of C-S NWs photodiode was explained by the lower reflectance of light and the effective carrier separation and collection originating from the C-S NWs structure. [Figure not available: see fulltext.

  14. Spectral aspects of the determination of Si in organic and aqueous solutions using high-resolution continuum source or line source flame atomic absorption spectrometry

    NASA Astrophysics Data System (ADS)

    Kowalewska, Zofia; Pilarczyk, Janusz; Gościniak, Łukasz

    2016-06-01

    High-resolution continuum source flame atomic absorption spectrometry (HR-CS FAAS) was applied to reveal and investigate spectral interference in the determination of Si. An intensive structured background was observed in the analysis of both aqueous and xylene solutions containing S compounds. This background was attributed to absorption by the CS molecule formed in the N2O-C2H2 flame. The lines of the CS spectrum at least partially overlap all five of the most sensitive Si lines investigated. The 251.611 nm Si line was demonstrated to be the most advantageous. The intensity of the structured background caused by the CS molecule significantly depends on the chemical form of S in the solution and is the highest for the most-volatile CS2. The presence of O atoms in an initial S molecule can diminish the formation of CS. To overcome this S effect, various modes of baseline fitting and background correction were evaluated, including iterative background correction (IBC) and utilization of correction pixels (WRC). These modes were used either independently or in conjunction with least squares background correction (LSBC). The IBC + LSBC mode can correct the extremely strong interference caused by CS2 at an S concentration of 5% w:w in the investigated solution. However, the efficiency of this mode depends on the similarity of the processed spectra and the correction spectra in terms of intensity and in additional effects, such as a sloping baseline. In the vicinity of the Si line, three lines of V were recorded. These lines are well-separated in the HR-CS FAAS spectrum, but they could be a potential source of overcorrection when using line source flame atomic absorption spectrometry (LS FAAS). The expected signal for the 251.625 nm Fe line was not registered at 200 mg L- 1 Fe concentration in the solution, probably due to the diminished population of Fe atoms in the high-temperature flame used. The observations made using HR-CS FAAS helped to establish a "safe" level

  15. Influence of annealing in H atmosphere on the electrical properties of Al2O3 layers grown on p-type Si by the atomic layer deposition technique

    NASA Astrophysics Data System (ADS)

    Kolkovsky, Vl.; Stübner, R.; Langa, S.; Wende, U.; Kaiser, B.; Conrad, H.; Schenk, H.

    2016-09-01

    In the present study the electrical properties of 100 nm and 400 nm alumina films grown by the atomic layer deposition technique on p-type Si before and after a post-deposition annealing at 440 °C and after a dc H plasma treatment at different temperatures are investigated. We show that the density of interface states is below 2 × 1010 cm-2 in these samples and this value is significantly lower compared to that reported previously in thinner alumina layers (below 50 nm). The effective minority carrier lifetime τg,eff and the effective surface recombination velocity seff in untreated p-type Si samples with 100 nm and 400 nm aluminum oxide is comparable with those obtained after thermal oxidation of 90 nm SiO2. Both, a post-deposition annealing in forming gas (nitrogen/hydrogen) at elevated temperatures and a dc H-plasma treatment at temperatures close to room temperature lead to the introduction of negatively charged defects in alumina films. The results obtained in samples annealed in different atmospheres at different temperatures or subjected to a dc H plasma treatment allow us to correlate these centers with H-related defects. By comparing with theory we tentatively assign them to negatively charged interstitial H atoms.

  16. From atomic structure to excess entropy: a neutron diffraction and density functional theory study of CaO-Al₂O₃-SiO₂ melts.

    PubMed

    Liu, Maoyuan; Jacob, Aurélie; Schmetterer, Clemens; Masset, Patrick J; Hennet, Louis; Fischer, Henry E; Kozaily, Jad; Jahn, Sandro; Gray-Weale, Angus

    2016-04-01

    Calcium aluminosilicate CaO-Al2O3-SiO2 (CAS) melts with compositions (CaO-SiO2)(x)(Al2O3)(1-x) for x  <  0.5 and (Al2O3)(x)(SiO2)(1-x) for x ≥ 0.5 are studied using neutron diffraction with aerodynamic levitation and density functional theory molecular dynamics modelling. Simulated structure factors are found to be in good agreement with experimental structure factors. Local atomic structures from simulations reveal the role of calcium cations as a network modifier, and aluminium cations as a non-tetrahedral network former. Distributions of tetrahedral order show that an increasing concentration of the network former Al increases entropy, while an increasing concentration of the network modifier Ca decreases entropy. This trend is opposite to the conventional understanding that increasing amounts of network former should increase order in the network liquid, and so decrease entropy. The two-body correlation entropy S2 is found to not correlate with the excess entropy values obtained from thermochemical databases, while entropies including higher-order correlations such as tetrahedral order, O-M-O or M-O-M bond angles and Q(N) environments show a clear linear correlation between computed entropy and database excess entropy. The possible relationship between atomic structures and excess entropy is discussed.

  17. From atomic structure to excess entropy: a neutron diffraction and density functional theory study of CaO-Al₂O₃-SiO₂ melts.

    PubMed

    Liu, Maoyuan; Jacob, Aurélie; Schmetterer, Clemens; Masset, Patrick J; Hennet, Louis; Fischer, Henry E; Kozaily, Jad; Jahn, Sandro; Gray-Weale, Angus

    2016-04-01

    Calcium aluminosilicate CaO-Al2O3-SiO2 (CAS) melts with compositions (CaO-SiO2)(x)(Al2O3)(1-x) for x  <  0.5 and (Al2O3)(x)(SiO2)(1-x) for x ≥ 0.5 are studied using neutron diffraction with aerodynamic levitation and density functional theory molecular dynamics modelling. Simulated structure factors are found to be in good agreement with experimental structure factors. Local atomic structures from simulations reveal the role of calcium cations as a network modifier, and aluminium cations as a non-tetrahedral network former. Distributions of tetrahedral order show that an increasing concentration of the network former Al increases entropy, while an increasing concentration of the network modifier Ca decreases entropy. This trend is opposite to the conventional understanding that increasing amounts of network former should increase order in the network liquid, and so decrease entropy. The two-body correlation entropy S2 is found to not correlate with the excess entropy values obtained from thermochemical databases, while entropies including higher-order correlations such as tetrahedral order, O-M-O or M-O-M bond angles and Q(N) environments show a clear linear correlation between computed entropy and database excess entropy. The possible relationship between atomic structures and excess entropy is discussed. PMID:26940854

  18. Composition and conductance distributions of single GeSi quantum rings studied by conductive atomic force microscopy combined with selective chemical etching

    NASA Astrophysics Data System (ADS)

    Lv, Y.; Cui, J.; Jiang, Z. M.; Yang, X. J.

    2013-02-01

    Atomic force microscopy imaging combined with selective chemical etching is employed to quantitatively investigate three-dimensional (3D) composition distributions of single GeSi quantum rings (QRs). In addition, the 3D quantitative composition distributions and the corresponding conductance distributions are simultaneously obtained on the same single GeSi QRs by conductive atomic force microscopy combined with selective chemical etching, allowing us to investigate the correlations between the conductance and composition distributions of single QRs. The results show that the QRs’ central holes have higher Ge content, but exhibit lower conductance, indicating that the QRs’ conductance distribution is not consistent with their composition distribution. By comparing the topography, composition and conductance profiles of the same single QRs before and after different etching processes, it is found that the conductance distributions of GeSi QRs do not vary with the change of composition distribution. Instead, the QRs’ conductance distributions are found to be consistent with their topographic shapes, which can be supposed to be due to the shape determined electronic structures.

  19. Composition and conductance distributions of single GeSi quantum rings studied by conductive atomic force microscopy combined with selective chemical etching.

    PubMed

    Lv, Y; Cui, J; Jiang, Z M; Yang, X J

    2013-02-15

    Atomic force microscopy imaging combined with selective chemical etching is employed to quantitatively investigate three-dimensional (3D) composition distributions of single GeSi quantum rings (QRs). In addition, the 3D quantitative composition distributions and the corresponding conductance distributions are simultaneously obtained on the same single GeSi QRs by conductive atomic force microscopy combined with selective chemical etching, allowing us to investigate the correlations between the conductance and composition distributions of single QRs. The results show that the QRs' central holes have higher Ge content, but exhibit lower conductance, indicating that the QRs' conductance distribution is not consistent with their composition distribution. By comparing the topography, composition and conductance profiles of the same single QRs before and after different etching processes, it is found that the conductance distributions of GeSi QRs do not vary with the change of composition distribution. Instead, the QRs' conductance distributions are found to be consistent with their topographic shapes, which can be supposed to be due to the shape determined electronic structures.

  20. Determining polarity and dislocation core structures at atomic level for epitaxial AlN/(0001)6H-SiC from a single image in HRTEM.

    PubMed

    Cui, Y X; Wang, Y M; Wen, C; Ge, B H; Li, F H; Chen, Y; Chen, H

    2013-03-01

    The polarity of epitaxial AlN film grown on (0001)6H-SiC and dislocation core structures in the film have been studied using a 200 kV LaB6 high-resolution transmission electron microscope of point resolution about 0.2 nm. A posterior image processing technique, the image deconvolution, was utilized to transform a single [21¯1¯0] image that does not intuitively represent the structure into the projected structure map. The adjacent Al and N projected atomic columns with the interatomic distance 0.109 nm can be distinguished from each other by analyzing the image contrast change with the sample thickness based on the pseudo-weak phase object approximation. This makes possible to derive the polarity and core structures of partial dislocations in the epitaxial AlN film at atomic level from a single image without relying on any other additional structure information. The atomic configurations for two partial dislocations containing a 10-atom ring and a 12-atom ring, respectively, have been attained. The method is available for II-VI and other III-V compounds. Its principle and procedure are briefly introduced.

  1. Charge transfer in collisions of the effectively-one-electron isocharged ions Si3+, C3+, and O3+ with atomic hydrogen

    NASA Astrophysics Data System (ADS)

    Guevara, N. L.; Teixeira, E.; Hall, B.; Öhrn, Y.; Deumens, E.; Sabin, J. R.

    2011-05-01

    In a recent paper [Phys. Rev. APLRAAN1050-294710.1103/PhysRevA.77.064702 77, 064702 (2008)], Bruhns reported on an experimental investigation of charge transfer in collisions of Si3+ ions with atomic hydrogen and compared the energy dependence of the transfer cross sections with published theoretical results and with earlier experimental results for other effectively-one-electron isocharged ions, including C3+ and O3+. These authors observe that these three ions all have the structure of a single electron outside a closed subshell and thus might be expected to behave similarly. However, their results show quite different behavior, and they conclude that the influence of quantum-mechanical effects from the ionic core is clearly seen. We have investigated theoretically three collision systems, Si3+, C3+, and O3+ with atomic hydrogen, at projectile energies up to 10 keV/amu using the method of electron nuclear dynamics (END). In this paper we want to clarify and describe in some detail these quantum-mechanical effects by showing the time-dependent dynamics of the electrons during the collision of these three ions with atomic hydrogen. Total charge transfer cross sections were calculated for all three ions and compared with other theoretical and experimental results, showing good overall agreement. With this validation of the END description of the processes, we analyze the details of the computed dynamics of the electrons in each of the processes and illustrate the different mechanisms underlying observed differences in reaction outcomes.

  2. Conformal SiO2 coating of sub-100 nm diameter channels of polycarbonate etched ion-track channels by atomic layer deposition.

    PubMed

    Sobel, Nicolas; Hess, Christian; Lukas, Manuela; Spende, Anne; Stühn, Bernd; Toimil-Molares, M E; Trautmann, Christina

    2015-01-01

    Polycarbonate etched ion-track membranes with about 30 µm long and 50 nm wide cylindrical channels were conformally coated with SiO2 by atomic layer deposition (ALD). The process was performed at 50 °C to avoid thermal damage to the polymer membrane. Analysis of the coated membranes by small angle X-ray scattering (SAXS) reveals a homogeneous, conformal layer of SiO2 in the channels at a deposition rate of 1.7-1.8 Å per ALD cycle. Characterization by infrared and X-ray photoelectron spectroscopy (XPS) confirms the stoichiometric composition of the SiO2 films. Detailed XPS analysis reveals that the mechanism of SiO2 formation is based on subsurface crystal growth. By dissolving the polymer, the silica nanotubes are released from the ion-track membrane. The thickness of the tube wall is well controlled by the ALD process. Because the track-etched channels exhibited diameters in the range of nanometres and lengths in the range of micrometres, cylindrical tubes with an aspect ratio as large as 3000 have been produced.

  3. Tip induced mechanical deformation of epitaxial graphene grown on reconstructed 6H-SiC(0001) surface during scanning tunneling and atomic force microscopy studies.

    PubMed

    Meza, José Antonio Morán; Lubin, Christophe; Thoyer, François; Cousty, Jacques

    2015-01-26

    The structural and mechanical properties of an epitaxial graphene (EG) monolayer thermally grown on top of a 6H-SiC(0001) surface were studied by combined dynamic scanning tunneling microscopy (STM) and frequency modulation atomic force microscopy (FM-AFM). Experimental STM, dynamic STM and AFM images of EG on 6H-SiC(0001) show a lattice with a 1.9 nm period corresponding to the (6 × 6) quasi-cell of the SiC surface. The corrugation amplitude of this (6 × 6) quasi-cell, measured from AFM topographies, increases with the setpoint value of the frequency shift Δf (15-20 Hz, repulsive interaction). Excitation variations map obtained simultaneously with the AFM topography shows that larger dissipation values are measured in between the topographical bumps of the (6 × 6) quasi-cell. These results demonstrate that the AFM tip deforms the graphene monolayer. During recording in dynamic STM mode, a frequency shift (Δf) map is obtained in which Δf values range from 41 to 47 Hz (repulsive interaction). As a result, we deduced that the STM tip, also, provokes local mechanical distortions of the graphene monolayer. The origin of these tip-induced distortions is discussed in terms of electronic and mechanical properties of EG on 6H-SiC(0001).

  4. Competition between surface modification and abrasive polishing: a method of controlling the surface atomic structure of 4H-SiC (0001).

    PubMed

    Deng, Hui; Endo, Katsuyoshi; Yamamura, Kazuya

    2015-03-10

    The surface atomic step-terrace structure of 4H-SiC greatly affects its performance in power device applications. On the basis of the crystal structure of 4H-SiC, we propose the generation mechanism of the a-b-a*-b* type, a-b type and a-a type step-terrace structures. We demonstrate that the step-terrace structure of SiC can be controlled by adjusting the balance between chemical modification and physical removal in CeO2 slurry polishing. When chemical modification plays the main role in the polishing of SiC, the a-b-a*-b* type step-terrace structure can be generated. When the roles of physical removal and chemical modification have similar importance, the a-b-a*-b* type step-terrace structure changes to the a-b type. When physical removal is dominant, the uniform a-a type step-terrace structure can be generated.

  5. Conformal SiO2 coating of sub-100 nm diameter channels of polycarbonate etched ion-track channels by atomic layer deposition

    PubMed Central

    Sobel, Nicolas; Lukas, Manuela; Spende, Anne; Stühn, Bernd; Trautmann, Christina

    2015-01-01

    Summary Polycarbonate etched ion-track membranes with about 30 µm long and 50 nm wide cylindrical channels were conformally coated with SiO2 by atomic layer deposition (ALD). The process was performed at 50 °C to avoid thermal damage to the polymer membrane. Analysis of the coated membranes by small angle X-ray scattering (SAXS) reveals a homogeneous, conformal layer of SiO2 in the channels at a deposition rate of 1.7–1.8 Å per ALD cycle. Characterization by infrared and X-ray photoelectron spectroscopy (XPS) confirms the stoichiometric composition of the SiO2 films. Detailed XPS analysis reveals that the mechanism of SiO2 formation is based on subsurface crystal growth. By dissolving the polymer, the silica nanotubes are released from the ion-track membrane. The thickness of the tube wall is well controlled by the ALD process. Because the track-etched channels exhibited diameters in the range of nanometres and lengths in the range of micrometres, cylindrical tubes with an aspect ratio as large as 3000 have been produced. PMID:25821688

  6. Effects of isoconcentration surface threshold values on the characteristics of needle-shaped precipitates in atom probe tomography data from an aged Al-Mg-Si alloy.

    PubMed

    Aruga, Yasuhiro; Kozuka, Masaya

    2016-04-01

    Needle-shaped precipitates in an aged Al-0.62Mg-0.93Si (mass%) alloy were identified using a compositional threshold method, an isoconcentration surface, in atom probe tomography (APT). The influence of thresholds on the morphological and compositional characteristics of the precipitates was investigated. Utilizing optimum parameters for the concentration space, a reliable number density of the precipitates is obtained without dependence on the elemental concentration threshold in comparison with evaluation by transmission electron microscopy (TEM). It is suggested that careful selection of the concentration space in APT can lead to a reasonable average Mg/Si ratio for the precipitates. It was found that the maximum length and maximum diameter of the precipitates are affected by the elemental concentration threshold. Adjustment of the concentration threshold gives better agreement with the precipitate dimensions measured by TEM.

  7. Role of Mobile Interstitial Oxygen Atoms in Defect Processes in Oxides: Interconversion between Oxygen-Associated Defects in SiO2 Glass

    NASA Astrophysics Data System (ADS)

    Kajihara, Koichi; Skuja, Linards; Hirano, Masahiro; Hosono, Hideo

    2004-01-01

    The role of mobile interstitial oxygen atoms (O0) in defect processes in oxides is demonstrated by interconversion between the oxygen dangling bond and the peroxy radical (POR) in SiO2 glass. Superstoichiometric O0 was created by F2 laser photolysis of the interstitial O2. On annealing above 300 °C, O0 migrated and converted the oxygen dangling bond to POR. Exposure to 5.0eV light converted POR back to a pair of the oxygen dangling bond and O0 (quantum yield: ˜0.1). These findings suggest that various defect processes typically occurring in SiO2 glass at ˜300 500 °C are related to migration of O0, which exists in the glass network in the peroxy linkage form.

  8. Negative charge trapping effects in Al2O3 films grown by atomic layer deposition onto thermally oxidized 4H-SiC

    NASA Astrophysics Data System (ADS)

    Schilirò, Emanuela; Lo Nigro, Raffaella; Fiorenza, Patrick; Roccaforte, Fabrizio

    2016-07-01

    This letter reports on the negative charge trapping in Al2O3 thin films grown by atomic layer deposition onto oxidized silicon carbide (4H-SiC). The films exhibited a permittivity of 8.4, a breakdown field of 9.2 MV/cm and small hysteresis under moderate bias cycles. However, severe electron trapping inside the Al2O3 film (1 × 1012 cm-2) occurs upon high positive bias stress (>10V). Capacitance-voltage measurements at different temperatures and stress conditions have been used to determine an activation energy of 0.1eV. The results provide indications on the possible nature of the trapping defects and, hence, on the strategies to improve this technology for 4H-SiC devices.

  9. Effects of isoconcentration surface threshold values on the characteristics of needle-shaped precipitates in atom probe tomography data from an aged Al-Mg-Si alloy.

    PubMed

    Aruga, Yasuhiro; Kozuka, Masaya

    2016-04-01

    Needle-shaped precipitates in an aged Al-0.62Mg-0.93Si (mass%) alloy were identified using a compositional threshold method, an isoconcentration surface, in atom probe tomography (APT). The influence of thresholds on the morphological and compositional characteristics of the precipitates was investigated. Utilizing optimum parameters for the concentration space, a reliable number density of the precipitates is obtained without dependence on the elemental concentration threshold in comparison with evaluation by transmission electron microscopy (TEM). It is suggested that careful selection of the concentration space in APT can lead to a reasonable average Mg/Si ratio for the precipitates. It was found that the maximum length and maximum diameter of the precipitates are affected by the elemental concentration threshold. Adjustment of the concentration threshold gives better agreement with the precipitate dimensions measured by TEM. PMID:26520787

  10. Conciliatory Inductive Model Explaining the Origin of Changes in the η(2)-SiH Bond Length Caused by Presence of Strongly Electronegative Atoms X (X = F, Cl) in Cp(OC)2Mn[η(2)-H(SiH3-nXn)] (n = 0-3) Complexes.

    PubMed

    Jabłoński, Mirosław

    2016-06-23

    Using three theoretical methods, QTAIM, IQA, and NCI, we analyze an influence of halogen atoms X (X = F, Cl) substituted at various positions in the -SiH3-nXn group on the charge density distribution within the η(2)-SiH bond and on the SiH bond energies in Cp(OC)2Mn[η(2)-H(SiH3-nXn)] complexes and isolated HSiH3-nXn molecules. It is shown that shortening of the η(2)-SiH bond in Cp(OC)2Mn[η(2)-H(SiH3-nXn)] complexes should be considered as a normal inductive result of halogenation. This η(2)-SiH bond's compression may, however, be overcome by a predominant elongation resulting from a contingent presence of a halogen atom at position trans to the η(2)-SiH bond. This trans effect is particularly large for bulky and highly polarizable chlorine. Moreover, peculiar properties of the trans chlorine atom are manifested in several ways. To explain the origin of all the observed changes in both the length and the electron charge distribution of the η(2)-SiH bond in investigated Cp(OC)2Mn[η(2)-H(SiH3-nXn)] complexes a new model, called the Conciliatory Inductive Model, is being proposed.

  11. A New Hyaluronic Acid Derivative Obtained from Atom Transfer Radical Polymerization as a siRNA Vector for CD44 Receptor Tumor Targeting.

    PubMed

    Palumbo, Fabio Salvatore; Bavuso Volpe, Antonella; Bongiovì, Flavia; Pitarresi, Giovanna; Giammona, Gaetano

    2015-11-01

    Two derivatives of hyaluronic acid (HA) have been synthesized by atom transfer radical polymerization (ATRP), starting from an ethylenediamino HA derivative (HA-EDA) and by using diethylaminoethyl methacrylate (DEAEMA) as a monomer for polymerization. Both samples, indicated as HA-EDA-pDEAEMA a and b, are able to condense siRNA, as determined by gel retardation assay and resulting complexes show a size and a zeta potential value dependent on polymerization number, as determined by dynamic light scattering measurements. In vitro studies performed on HCT 116 cell line, that over express CD44 receptor, demonstrate a receptor mediated uptake of complexes, regardless of their surface charge. PMID:26136372

  12. Single-electron dynamics of an atomic silicon quantum dot on the H-Si(100)-(2×1) surface.

    PubMed

    Taucer, Marco; Livadaru, Lucian; Piva, Paul G; Achal, Roshan; Labidi, Hatem; Pitters, Jason L; Wolkow, Robert A

    2014-06-27

    Here we report the direct observation of single electron charging of a single atomic dangling bond (DB) on the H-Si(100)-2×1 surface. The tip of a scanning tunneling microscope is placed adjacent to the DB to serve as a single-electron sensitive charge detector. Three distinct charge states of the dangling bond--positive, neutral, and negative--are discerned. Charge state probabilities are extracted from the data, and analysis of current traces reveals the characteristic single-electron charging dynamics. Filling rates are found to decay exponentially with increasing tip-DB separation, but are not a function of sample bias, while emptying rates show a very weak dependence on tip position, but a strong dependence on sample bias, consistent with the notion of an atomic quantum dot tunnel coupled to the tip on one side and the bulk silicon on the other. PMID:25014824

  13. The transformation of nitrogen in soil under Robinia Pseudacacia shelterbelt and in adjoining cultivated field

    NASA Astrophysics Data System (ADS)

    Szajdak, L.; Gaca, W.

    2009-04-01

    The shelterbelts perform more than twenty different functions favorable to the environment, human economy, health and culture. The most important for agricultural landscape is increase of water retention, purification of ground waters and prevent of pollution spread in the landscape, restriction of wind and water erosion effects, isolation of polluting elements in the landscape, preservation of biological diversity in agricultural areas and mitigation of effects of unfavorable climatic phenomena. Denitrification is defined as the reduction of nitrate or nitrite coupled to electron transport phosphorylation resulting in gaseous N either as molecular N2 or as an oxide of N. High content of moisture, low oxygen, neutral and basic pH favour the denitrification. Nitrate reductase is an important enzyme involved in the process of denitrification. The reduction of nitrate to nitrite is catalyzed by nitrate reductase. Nitrite reductase is catalyzed reduction nitrite to nitrous oxide. The conversion of N2O to N2 is catalyzed by nitrous oxide reductase. This process leads to the lost of nitrogen in soil mainly in the form of N2 and N2O. Nitrous oxide is a greenhouse gas which cause significant depletion of the Earth's stratospheric ozone layer. The investigations were carried out in Dezydery Chlapowski Agroecological Landscape Park in Turew (40 km South-West of Poznań, West Polish Lowland). Our investigations were focused on the soils under Robinia pseudacacia shelterbelt and in adjoining cultivated field. The afforestation was created 200 years ago and it is consist of mainly Robinia pseudacacia with admixture of Quercus petraea and Quercus robur. This shelterbelt and adjoining cultivated field are located on grey-brown podzolic soil. The aim of this study is to present information on the changes of nitrate reductase activity in soil with admixture urea (organic form of nitrogen) in two different concentrations 0,25% N and 0,5% N. Our results have shown that this process

  14. Relationships among equivalent oxide thickness, nanochemistry, and nanostructure in atomic layer chemical-vapor-deposited Hf-O films on Si

    NASA Astrophysics Data System (ADS)

    Dey, S. K.; Das, A.; Tsai, M.; Gu, D.; Floyd, M.; Carpenter, R. W.; De Waard, H.; Werkhoven, C.; Marcus, S.

    2004-05-01

    The relationships among the equivalent oxide thickness (EOT), nanochemistry, and nanostructure of atomic layer chemical-vapor-deposited (ALCVD) Hf-O-based films, with oxide and nitrided oxide interlayers on Si substrates, were studied using x-ray photoelectron spectroscopy (XPS), high-resolution transmission electron microscopy (HRTEM), scanning transmission electron microscopy (STEM) in annular dark-field imaging (ADF), and parallel electron energy-loss spectroscopy (PEELS), capacitance-voltage, and leakage-current-voltage measurements. The XPS (Hf 4f binding energy shift) studies indicated the formation of Hf-O-Si bonds in as-deposited amorphous films, the amount of which was influenced by the interlayer composition and annealing conditions. After post-deposition annealing in N2 and O2, the Hf-O layers were nanocrystalline. Although HRTEM images showed a structurally sharp interface between the Hf-O layer and the interlayer, angle-resolved XPS, ADF imaging, and PEELS in the STEM revealed a chemically diffused HfSiOx region in between. This interdiffusion was observed by the detection of Si (using Si L edge) and Hf (using Hf O2,3 edge) in the Hf-O layer and the interlayer. For an annealed Hf-O/interlayer stack, with an ALCVD target thickness of 4.0 nm for the Hf-O layer on 1.2 nm of nitrided chemical oxide, the experimentally measured EOT and leakage current (at -1 V) were 1.52 nm and ˜10-8 A/cm2. A three-layer (1.2 nm interlayer of nitrided chemical oxide/compositionally graded, 2 nm region of HfSiOx/2 nm HfO2 layer) capacitor model was used to determine the respective contributions to the measured EOT, and the dielectric permittivity of the interlayer was found to be 6.06. These studies clearly indicate that a total EOT of 1 nm and below is attainable in the Hf-N-O-Si/Si-N-O system.

  15. The reaction of atomic oxygen with Si(100) and Si(111). II. Adsorption, passive oxidation and the effect of coincident ion bombardment

    NASA Astrophysics Data System (ADS)

    Engstrom, J. R.; Bonser, D. J.; Engel, Thomas

    The reactions of atomic oxygen with the (100) and (111) surfaces of silicon have been investigated by employing supersonic molecular beam techniques, X-ray photoelectron spectroscopy (XPS), and low-energy ion scattering spectroscopy (ISS). Atomic oxygen adsorbs with unit probability on the clean silicon surface, independent of substrate temperature (110-800 K) and incident mean translational energy (3-16 kcal mol -1). Oxidation of clean silicon with an oxygen atom beam is characterized by wo stages: a "fast" stage that corresponds to oxygen chemisorption in the topmost 2-3 silicon layers; and a "slow" stage that corresponds to oxygen incorporation and oxide film growth. The chemisorption stage is described by first-order Langmuirian kinetics with an apparent saturation coverage of approximately 4 ML O(a), the oxide growth stage by lddirect" logarithmic kinetics, where d x/d t = α exp(- x/ L), where x is the oxide thickness. Observation of significant oxidation at substrate temperatures of 110 K suggests that oxie growth in the slow stage may occur bya field-assisted mechanism, where an internal electric field aids transport of oxygen to the underlying silicon substrate layers. XPS and ISS results support a two-dimensional layer-by-layer growth mechanism for oxidation at substrate temperatures below 900 K. At higher temperatures, T ≥ 1050 K, oxide growth is three-dimensional involving nucleation and growth of bulk-like oxide islands even for mean coverages as low as 3 ML O(a). ISS results lend support to the formation of "on-top" adsorbed oxygen atoms that cap silicon dangling bonds at the oxide/gas interface. Coincident bombardment of the silicon substrate with an Ar - ion beam leads to an enhanced rate of oxidation. The enhancement can be understood in terms of a model involving secondary implantation of adsorbed oxygen atoms, coupled with the simultaneous formation of reactive sites (e.g., dangling bonds, vacancies) for oxygen chemisorption. The effect of

  16. Investigation on the passivated Si/Al2O3 interface fabricated by non-vacuum spatial atomic layer deposition system.

    PubMed

    Lien, Shui-Yang; Yang, Chih-Hsiang; Wu, Kuei-Ching; Kung, Chung-Yuan

    2015-01-01

    Currently, aluminum oxide stacked with silicon nitride (Al2O3/SiNx:H) is a promising rear passivation material for high-efficiency P-type passivated emitter and rear cell (PERC). It has been indicated that atomic layer deposition system (ALD) is much more suitable to prepare high-quality Al2O3 films than plasma-enhanced chemical vapor deposition system and other process techniques. In this study, an ultrafast, non-vacuum spatial ALD with the deposition rate of around 10 nm/min, developed by our group, is hired to deposit Al2O3 films. Upon post-annealing for the Al2O3 films, the unwanted delamination, regarded as blisters, was found by an optical microscope. This may lead to a worse contact within the Si/Al2O3 interface, deteriorating the passivation quality. Thin stoichiometric silicon dioxide films prepared on the Si surface prior to Al2O3 fabrication effectively reduce a considerable amount of blisters. The residual blisters can be further out-gassed when the Al2O3 films are thinned to 8 nm and annealed above 650°C. Eventually, the entire PERC with the improved triple-layer SiO2/Al2O3/SiNx:H stacked passivation film has an obvious gain in open-circuit voltage (V oc) and short-circuit current (J sc) because of the increased minority carrier lifetime and internal rear-side reflectance, respectively. The electrical performance of the optimized PERC with the V oc of 0.647 V, J sc of 38.2 mA/cm(2), fill factor of 0.776, and the efficiency of 19.18% can be achieved.

  17. Diffraction Studies of the Atomic Vibrations of Bulk and Surface Atoms in the Reciprocal and Real Spaces of Nanocrystalline SiC

    NASA Technical Reports Server (NTRS)

    Stelmakh, S.; Grzanka, E.; Weber, H.-P.; Vogel, S.; Palosz, B.; Palosz, B.

    2004-01-01

    To describe and evaluate the vibrational properties of nanoparticles it is necessary to distinguish between the surface and the core of the particles. Theoretical calculations show that vibrational density of states of the inner atoms of nanograins is similar to bulk material but shifted to higher energies which can be explained by the fact that the gain core is stressed (hardened) due to the presence of internal pressure. Theoretical calculations also show that there is a difference between vibrational properties of a crystal lattice of the grain interior in isolated particles and in a dense (sintered) nanocrystalline material. This is probably due to a coupling of the modes inside the grains via the grain boundaries in dense nanocrystalline bodies. We examined strains present in the surface shell based on examination of diamond and Sic nanocrystals in reciprocal (Bragg-type scattering) and real (PDF analysis) space analysis of neutron diffraction data. Recently we examined the atomic thermal motions in nanocrystalline Sic based on the assumption of a simple Einstein model for uncorrelated atomic notions. According to this model, the Bragg intensity is attenuated as a function of scattering angle by the Debye-Waller factor. Based on this assumption overall temperature factors were determined from the Wilson plots.

  18. Hafnium oxide and zirconium oxide atomic layer deposition: initial precursor and potential side-reaction product pathways with H/Si(100)-2 x 1.

    PubMed

    Fenno, Ryan D; Halls, Mathew D; Raghavachari, Krishnan

    2005-03-24

    Hybrid density functional calculations have been carried out using cluster models of the H/Si(100)-2 x 1 surface to investigate the mechanistic details of the initial surface reactions occurring in the atomic layer deposition of hafnium and zirconium oxides (HfO2 and ZrO2). Reaction pathways involving the metal precursors ZrCl4, Zr(CH3)4, HfCl4, and Hf(CH3)4 have been examined. Pathways leading to the formation of a Zr-Si or Hf-Si linkage show a significant sensitivity to the identity of the leaving group, with chloride loss reactions being both kinetically and thermodynamically less favorable than reactions leading to the loss of a methyl group. The energetics of the Zr(CH3)4 and Hf(CH3)4 reactions are similar with an overall exothermicity of 0.3-0.4 eV and a classical barrier height of 1.1-1.2 eV. For the reaction between H2O and the H/Si(100)-2 x 1 surface, the activation energy and overall reaction enthalpy are 1.6 and -0.8 eV, respectively. Due to contamination, trace amounts of H2O may be encountered by metal precursors, leading to the formation of minor species that can lead to unanticipated side-reaction pathways. Such gas-phase reactions between the halogenated and alkylated metal precursors and H2O are exothermic with small or no reaction barriers, allowing for the possibility of metal precursor hydroxylation before the H/Si surface is encountered. Of the contaminant surface reaction pathways, the most kinetically favorable corresponds to the surface -OH deposition. Interestingly, for the hydroxylated metal precursors, a unique reaction pathway resulting in the direct formation of Si-O-Zr and Si-O-Hf linkages has been identified and found to be the most thermodynamically stable pathway available, being exothermic by approximately 1.0 eV.

  19. Local atomic and electronic structure of oxide/GaAs and SiO2/Si interfaces using high-resolution XPS

    NASA Technical Reports Server (NTRS)

    Grunthaner, F. J.; Grunthaner, P. J.; Vasquez, R. P.; Lewis, B. F.; Maserjian, J.; Madhukar, A.

    1979-01-01

    The chemical structures of thin SiO2 films, thin native oxides of GaAs (20-30 A), and the respective oxide-semiconductor interfaces, have been investigated using high-resolution X-ray photoelectron spectroscopy. Depth profiles of these structures have been obtained using argon ion bombardment and wet chemical etching techniques. The chemical destruction induced by the ion profiling method is shown by direct comparison of these methods for identical samples. Fourier transform data-reduction methods based on linear prediction with maximum entropy constraints are used to analyze the discrete structure in oxides and substrates. This discrete structure is interpreted by means of a structure-induced charge-transfer model.

  20. Enhanced free exciton and direct band-edge emissions at room temperature in ultrathin ZnO films grown on Si nanopillars by atomic layer deposition.

    PubMed

    Chang, Yuan-Ming; Shieh, Jiann; Chu, Pei-Yuan; Lee, Hsin-Yi; Lin, Chih-Ming; Juang, Jenh-Yih

    2011-11-01

    Room-temperature ultraviolet (UV) luminescence was investigated for the atomic layer deposited ZnO films grown on silicon nanopillars (Si-NPs) fabricated by self-masking dry etching in hydrogen-containing plasma. For films deposited at 200 °C, an intensive UV emission corresponding to free-exciton recombination (~3.31 eV) was observed with a nearly complete suppression of the defect-associated broad visible range emission peak. On the other hand, for ZnO films grown at 25 °C, albeit the appearance of the defect-associated visible emission, the UV emission peak was observed to shift by ~60 meV to near the direct band edge (3.37 eV) recombination emission. The high-resolution transmission electron microscopy (HRTEM) showed that the ZnO films obtained at 25 °C were consisting of ZnO nanocrystals with a mean radius of 2 nm embedded in a largely amorphous matrix. Because the Bohr radius of free-exictons in bulk ZnO is ~2.3 nm, the size confinement effect may have occurred and resulted in the observed direct band edge electron-hole recombination. Additionally, the results also demonstrate order of magnitude enhancement in emission efficiency for the ZnO/Si-NP structure, as compared to that of ZnO directly deposited on Si substrate under the same conditions.

  1. Electrical performance of Al2O3 gate dielectric films deposited by atomic layer deposition on 4H-SiC

    NASA Astrophysics Data System (ADS)

    Tanner, Carey M.; Perng, Ya-Chuan; Frewin, Christopher; Saddow, Stephen E.; Chang, Jane P.

    2007-11-01

    Stoichiometric and pure Al2O3 gate dielectric films were grown on n-type 4H-SiC by a thermal atomic layer deposition process. The electrical properties of both amorphous and epitaxial Al2O3 films were studied by capacitance-voltage and current-voltage measurements of metal-oxide-semiconductor capacitors. A dielectric constant of 9 and a flatband voltage shift of +1.3V were determined. A leakage current density of 10-3A/cm2 at 8MV/cm was obtained for the amorphous Al2O3 films, lower than that of any high-κ gate oxide on 4H-SiC reported to date. A Fowler-Nordheim tunneling mechanism was used to determine an Al2O3/4H-SiC barrier height of 1.58eV. Higher leakage current was obtained for the epitaxial γ-Al2O3 films, likely due to grain boundary conduction.

  2. On the relationship between radiation-stimulated photoluminescence and nitrogen atoms in p-4 H-SiC

    NASA Astrophysics Data System (ADS)

    Lebedev, A. A.; Ber, B. Ya.; Bogdanova, E. V.; Seredova, N. V.; Kazantsev, D. Yu.; Kozlovski, V. V.

    2015-12-01

    Photoluminescence (PL) appearing in p-4 H-SiC upon its electron irradiation has been studied. A model that accounts for the dependence of the PL intensity on the irradiation dose is suggested. The conclusion is drawn that nitrogen-radiation defect donor-acceptor pairs are PL activators.

  3. Effect of Thermal Budget on the Electrical Characterization of Atomic Layer Deposited HfSiO/TiN Gate Stack MOSCAP Structure

    PubMed Central

    Khan, Z. N.; Ahmed, S.; Ali, M.

    2016-01-01

    Metal Oxide Semiconductor (MOS) capacitors (MOSCAP) have been instrumental in making CMOS nano-electronics realized for back-to-back technology nodes. High-k gate stacks including the desirable metal gate processing and its integration into CMOS technology remain an active research area projecting the solution to address the requirements of technology roadmaps. Screening, selection and deposition of high-k gate dielectrics, post-deposition thermal processing, choice of metal gate structure and its post-metal deposition annealing are important parameters to optimize the process and possibly address the energy efficiency of CMOS electronics at nano scales. Atomic layer deposition technique is used throughout this work because of its known deposition kinetics resulting in excellent electrical properties and conformal structure of the device. The dynamics of annealing greatly influence the electrical properties of the gate stack and consequently the reliability of the process as well as manufacturable device. Again, the choice of the annealing technique (migration of thermal flux into the layer), time-temperature cycle and sequence are key parameters influencing the device’s output characteristics. This work presents a careful selection of annealing process parameters to provide sufficient thermal budget to Si MOSCAP with atomic layer deposited HfSiO high-k gate dielectric and TiN gate metal. The post-process annealing temperatures in the range of 600°C -1000°C with rapid dwell time provide a better trade-off between the desirable performance of Capacitance-Voltage hysteresis and the leakage current. The defect dynamics is thought to be responsible for the evolution of electrical characteristics in this Si MOSCAP structure specifically designed to tune the trade-off at low frequency for device application. PMID:27571412

  4. Effect of Thermal Budget on the Electrical Characterization of Atomic Layer Deposited HfSiO/TiN Gate Stack MOSCAP Structure.

    PubMed

    Khan, Z N; Ahmed, S; Ali, M

    2016-01-01

    Metal Oxide Semiconductor (MOS) capacitors (MOSCAP) have been instrumental in making CMOS nano-electronics realized for back-to-back technology nodes. High-k gate stacks including the desirable metal gate processing and its integration into CMOS technology remain an active research area projecting the solution to address the requirements of technology roadmaps. Screening, selection and deposition of high-k gate dielectrics, post-deposition thermal processing, choice of metal gate structure and its post-metal deposition annealing are important parameters to optimize the process and possibly address the energy efficiency of CMOS electronics at nano scales. Atomic layer deposition technique is used throughout this work because of its known deposition kinetics resulting in excellent electrical properties and conformal structure of the device. The dynamics of annealing greatly influence the electrical properties of the gate stack and consequently the reliability of the process as well as manufacturable device. Again, the choice of the annealing technique (migration of thermal flux into the layer), time-temperature cycle and sequence are key parameters influencing the device's output characteristics. This work presents a careful selection of annealing process parameters to provide sufficient thermal budget to Si MOSCAP with atomic layer deposited HfSiO high-k gate dielectric and TiN gate metal. The post-process annealing temperatures in the range of 600°C -1000°C with rapid dwell time provide a better trade-off between the desirable performance of Capacitance-Voltage hysteresis and the leakage current. The defect dynamics is thought to be responsible for the evolution of electrical characteristics in this Si MOSCAP structure specifically designed to tune the trade-off at low frequency for device application.

  5. From atomic structure to excess entropy: a neutron diffraction and density functional theory study of CaO-Al2O3-SiO2 melts

    NASA Astrophysics Data System (ADS)

    Liu, Maoyuan; Jacob, Aurélie; Schmetterer, Clemens; Masset, Patrick J.; Hennet, Louis; Fischer, Henry E.; Kozaily, Jad; Jahn, Sandro; Gray-Weale, Angus

    2016-04-01

    Calcium aluminosilicate \\text{CaO}-\\text{A}{{\\text{l}}2}{{\\text{O}}3}-\\text{Si}{{\\text{O}}2} (CAS) melts with compositions {{≤ft(\\text{CaO}-\\text{Si}{{\\text{O}}2}\\right)}x}{{≤ft(\\text{A}{{\\text{l}}2}{{\\text{O}}3}\\right)}1-x} for x  <  0.5 and {{≤ft(\\text{A}{{\\text{l}}2}{{\\text{O}}3}\\right)}x}{{≤ft(\\text{Si}{{\\text{O}}2}\\right)}1-x} for x≥slant 0.5 are studied using neutron diffraction with aerodynamic levitation and density functional theory molecular dynamics modelling. Simulated structure factors are found to be in good agreement with experimental structure factors. Local atomic structures from simulations reveal the role of calcium cations as a network modifier, and aluminium cations as a non-tetrahedral network former. Distributions of tetrahedral order show that an increasing concentration of the network former Al increases entropy, while an increasing concentration of the network modifier Ca decreases entropy. This trend is opposite to the conventional understanding that increasing amounts of network former should increase order in the network liquid, and so decrease entropy. The two-body correlation entropy S 2 is found to not correlate with the excess entropy values obtained from thermochemical databases, while entropies including higher-order correlations such as tetrahedral order, O-M-O or M-O-M bond angles and Q N environments show a clear linear correlation between computed entropy and database excess entropy. The possible relationship between atomic structures and excess entropy is discussed.

  6. Effect of Thermal Budget on the Electrical Characterization of Atomic Layer Deposited HfSiO/TiN Gate Stack MOSCAP Structure.

    PubMed

    Khan, Z N; Ahmed, S; Ali, M

    2016-01-01

    Metal Oxide Semiconductor (MOS) capacitors (MOSCAP) have been instrumental in making CMOS nano-electronics realized for back-to-back technology nodes. High-k gate stacks including the desirable metal gate processing and its integration into CMOS technology remain an active research area projecting the solution to address the requirements of technology roadmaps. Screening, selection and deposition of high-k gate dielectrics, post-deposition thermal processing, choice of metal gate structure and its post-metal deposition annealing are important parameters to optimize the process and possibly address the energy efficiency of CMOS electronics at nano scales. Atomic layer deposition technique is used throughout this work because of its known deposition kinetics resulting in excellent electrical properties and conformal structure of the device. The dynamics of annealing greatly influence the electrical properties of the gate stack and consequently the reliability of the process as well as manufacturable device. Again, the choice of the annealing technique (migration of thermal flux into the layer), time-temperature cycle and sequence are key parameters influencing the device's output characteristics. This work presents a careful selection of annealing process parameters to provide sufficient thermal budget to Si MOSCAP with atomic layer deposited HfSiO high-k gate dielectric and TiN gate metal. The post-process annealing temperatures in the range of 600°C -1000°C with rapid dwell time provide a better trade-off between the desirable performance of Capacitance-Voltage hysteresis and the leakage current. The defect dynamics is thought to be responsible for the evolution of electrical characteristics in this Si MOSCAP structure specifically designed to tune the trade-off at low frequency for device application. PMID:27571412

  7. SiN{sub x}-induced intermixing in AlInGaAs/InP quantum well through interdiffusion of group III atoms

    SciTech Connect

    Lee, Ko-Hsin; Thomas, Kevin; Gocalinska, Agnieszka; Manganaro, Marina; Corbett, Brian; Pelucchi, Emanuele; Peters, Frank H.

    2012-11-01

    We analyze the composition profiles within intermixed and non-intermixed AlInGaAs-based multiple quantum wells structures by secondary ion mass spectrometry and observe that the band gap blue shift is mainly attributed to the interdiffusion of In and Ga atoms between the quantum wells and the barriers. Based on these results, several AlInGaAs-based single quantum well (SQW) structures with various compressive strain (CS) levels were grown and their photoluminescence spectra were investigated after the intermixing process involving the encapsulation of thin SiN{sub x} dielectric films on the surface followed by rapid thermal annealing. In addition to the annealing temperature, we report that the band gap shift can be also enhanced by increasing the CS level in the SQW. For instance, at an annealing temperature of 850 Degree-Sign C, the photoluminescence blue shift is found to reach more than 110 nm for the sample with 1.2%-CS SQW, but only 35 nm with 0.4%-CS SQW. We expect that this relatively larger atomic compositional gradient of In (and Ga) between the compressively strained quantum well and the barrier can facilitate the atomic interdiffusion and it thus leads to the larger band gap shift.

  8. Investigation of Silicon Oxide Thin Films Prepared by Atomic Layer Deposition Using SiH2Cl2 and O3 as the Precursors

    NASA Astrophysics Data System (ADS)

    Lee, Joo-Hyeon; Kim, Un-Jung; Han, Chang-Hee; Rha, Sa-Kyun; Lee, Won-Jun; Park, Chong-Ook

    2004-03-01

    Silicon dioxide thin films were deposited on p-type Si (100) substrates by atomic layer deposition (ALD) by alternating SiH2Cl2 and O3(1.5 at%)/O2 exposures at 300°C. O3 was generated by corona discharge inside the delivery line of O2. The oxide film was deposited mainly from O3, not from O2, because we could not observe the deposited film on the substrate without corona discharge under the same process condition. The growth rate of the deposited films increased linearly with increasing amount of simultaneous SiH2Cl2 and O3 exposures, and was saturated at approximately 0.35 nm/cycle with the reactant exposures of more than 3.6× 109 L. A larger amount of O3/O2 than that of SiH2Cl2 was required to obtain a saturated deposition reaction. When the amount of O3/O2 exposure was varied at a fixed SiH2Cl2 exposure of 1.2× 109 L, the growth rate of oxide film increased with O3 exposure and was saturated at approximately 0.28 nm/cycle with O3/O2 exposure of more than 2.4× 109 L. The composition of the deposited film also varied with O3/O2 exposure. The Si/O ratio gradually decreased to 0.5 with increasing amount of O3/O2 exposure. Finally, we also compared the characteristics of the ALD films with those of the films deposited by conventional chemical vapor deposition (CVD) methods. The silicon oxide film prepared by the ALD method at 300°C showed stoichiometry, wet etch rate and average surface roughness comparable to those of the films deposited by low-pressure CVD (LPCVD) and atmospheric-pressure CVD (APCVD) at deposition temperatures ranging from 400 to 800°C

  9. Fluorocarbon assisted atomic layer etching of SiO2 and Si using cyclic Ar/C4F8 and Ar/CHF3 plasma

    SciTech Connect

    Metzler, Dominik; Li, Chen; Engelmann, Sebastian; Bruce, Robert L.; Joseph, Eric A.; Oehrlein, Gottlieb S.

    2015-11-11

    The need for atomic layer etching (ALE) is steadily increasing as smaller critical dimensions and pitches are required in device patterning. A flux-control based cyclic Ar/C4F8 ALE based on steady-state Ar plasma in conjunction with periodic, precise C4F8 injection and synchronized plasma-based low energy Ar+ ion bombardment has been established for SiO2.1 In this work, the cyclic process is further characterized and extended to ALE of silicon under similar process conditions. The use of CHF3 as a precursor is examined and compared to C4F8. CHF3 is shown to enable selective SiO2/Si etching using a fluorocarbon (FC) film build up. Other critical process parameters investigated are the FC film thickness deposited per cycle, the ion energy, and the etch step length. Etching behavior and mechanisms are studied using in situ real time ellipsometry and X-ray photoelectron spectroscopy. Silicon ALE shows less self-limitation than silicon oxide due to higher physical sputtering rates for the maximum ion energies used in this work, ranged from 20 to 30 eV. The surface chemistry is found to contain fluorinated silicon oxide during the etching of silicon. As a result, plasma parameters during ALE are studied using a Langmuir probe and establish the impact of precursor addition on plasma properties.

  10. Surface-Initiated Atom Transfer Radical Polymerization Si-Atrp of Acrylamide from Poly(vinyl Chloride) Film and its Sorption Property Toward Mercury Ion

    NASA Astrophysics Data System (ADS)

    Liu, Peng

    The polyacrylamide surface grafted poly(vinyl chloride) (PAM-PVC) film was successfully prepared via a facile copper-mediated surface-initiated atom transfer radical polymerization (SI-ATRP) of acrylamide (AM) from the surfaces of the PVC thin film with their surface labile chlorines as initiation sites. Graft reaction was first-order kinetic with respect to the polymerizing time in the low monomer conversion stage, this being typical for ATRP. A percentage of grafting (PG) of 32.1% was achieved in 6 h, calculated from the elemental analysis results. The surface morphology of the product was characterized with scanning electron microscopy (SEM). The sorption property of the grafted film toward Hg(II) ion was also preliminarily investigated.

  11. In Situ Synchrotron Based X-ray Fluorescence and Scattering Measurements During Atomic Layer Deposition: Initial Growth of HfO2 on Si and Ge Substrates

    SciTech Connect

    K Devloo-Casier; J Dendooven; K Ludwig; G Lekens; J DHaen; C Detavernier

    2011-12-31

    The initial growth of HfO{sub 2} was studied by means of synchrotron based in situ x-ray fluorescence (XRF) and grazing incidence small angle x-ray scattering (GISAXS). HfO{sub 2} was deposited by atomic layer deposition (ALD) using tetrakis(ethylmethylamino)hafnium and H{sub 2}O on both oxidized and H-terminated Si and Ge surfaces. XRF quantifies the amount of deposited material during each ALD cycle and shows an inhibition period on H-terminated substrates. No inhibition period is observed on oxidized substrates. The evolution of film roughness was monitored using GISAXS. A correlation is found between the inhibition period and the onset of surface roughness.

  12. Comparison of thermal and atomic-layer-deposited oxides on 4H-SiC after post-oxidation-annealing in nitric oxide

    NASA Astrophysics Data System (ADS)

    Kim, Changhyun; Hyun Moon, Jeong; Hyuk Yim, Jeong; Hyun Lee, Do; Ho Lee, Jong; Hee Lee, Hun; Joon Kim, Hyeong

    2012-02-01

    The electrical properties of thermally grown and atomic-layer-deposition (ALD) oxides, followed by nitridation treatment, on 4H-SiC substrate were compared. The nitridation treatment was performed with post oxidation annealing in NO atmosphere (NO POA). The best electrical characteristics of the thermally grown and ALD oxides were observed at 120 and 180 min NO POA, respectively. The NO POA treated ALD oxide showed extremely low interface trap density (Dit), less than 1011 eV-1 cm-1. A metal-oxide-semiconductor field-effect-transistor with the ALD oxide showed high field effect mobility, especially in the high electric field region. The reasons for these superior results were also discussed.

  13. Atomic-Level Simulations of Epitaxial Recrystallization and Amorphous-to-Crystalline Transition in 4H-SiC

    SciTech Connect

    Gao, Fei; Zhang, Yanwen; Posselt, Matthias; Weber, William J.

    2006-09-01

    The amorphous-to-crystalline (a-c) transition in 4H-SiC has been studied using molecular dynamics (MD) methods, with simulation times of up to a few hundred ns and at temperatures ranging from 1000 to 2000 K. Two nano-sized amorphous layers, one with the normal of a-c interfaces along the [ -12-10] direction and the other along the [ -1010] direction, were created within a crystalline cell to study expitaxial recrystallization and the formation of secondary phases. The recovery of bond defects at the interfaces is an important process driving the epitaxial recrystallization of the amorphous layers. The amorphous layer with the a-c interface normal along the [-12-10] direction can be completely recrystallized at the temperatures of 1500 and 2000 K, but the recrystallized region is defected with dislocations and stacking faults. On the other hand, the recrystallization process for the a-c interface normal along [-1010] direction is hindered by the nucleation of polycrystalline phases, and these secondary ordered phases are stable for longer simulation times. A general method to calculate activation energy spectra is employed to analyze the MD annealing simulations, and the recrystallization mechanism in SiC consists of multiple stages with activation energies ranging from 0.8 to 1.7 eV.

  14. Atomic scale study of corrugating and anticorrugating states on the bare Si(1 0 0) surface

    NASA Astrophysics Data System (ADS)

    Yengui, Mayssa; Pinto, Henry P.; Leszczynski, Jerzy; Riedel, Damien

    2015-02-01

    In this article, we study the origin of the corrugating and anticorrugating states through the electronic properties of the Si(1 0 0) surface via a low-temperature (9 K) scanning tunneling microscope (STM). Our study is based on the analysis of the STM topographies corrugation variations when related to the shift of the local density of states (LDOS) maximum in the [1 \\bar{{1}} 0] direction. Our experimental results are correlated with numerical simulations using the density-functional theory with hybrid Heyd-Scuseria-Ernzerhof (HSE06) functional to simulate the STM topographies, the projected density of states variations at different depths in the silicon surface as well as the three dimensional partial charge density distributions in real-space. This work reveals that the Si(1 0 0) surface exhibits two anticorrugating states at +0.8 and +2.8 V that are associated with a phase shift of the LDOS maximum in the unoccupied states STM topographies. By comparing the calculated data with our experimental results, we have been able to identify the link between the variations of the STM topographies corrugation and the shift of the LDOS maximum observed experimentally. Each surface voltage at which the STM topographies corrugation drops is defined as anticorrugating states. In addition, we have evidenced a sharp jump in the tunnel current when the second LDOS maximum shift is probed, whose origin is discussed and associated with the presence of Van Hove singularities.

  15. Atomic scale mobility of the volatile fission products Xe, Kr and I in cubic SiC.

    PubMed

    Cooper, M W D; Kelly, S; Bertolus, M

    2016-06-22

    The migration barriers for the vacancy-assisted migration of fission products in 3C-SiC are reported and analysed in the context of the five frequency model, which enables one to calculate an effective diffusion coefficient from elementary mechanisms. Calculations were carried out using the nudged elastic band method (NEB) with interatomic forces determined from density functional theory (DFT). Justification for treating vacancy-assisted fission product migration as limited to the FCC carbon sublattice is based on the stability of carbon vacancies, unfavourable silicon vacancy formation and the accommodation of fission products on the carbon sublattice. Results show that for most Fermi levels within the band gap the activation energy for I exceeds that of Xe which exceeds that of Kr. Results also indicate that activation energies are higher near the conduction edge, thus, implying that enhanced fission product retention can be achieved through n-type doping of 3C-SiC, which limits the availability of the migration mediating carbon vacancies. PMID:27282287

  16. Spectroscopic and electrical calculation of band alignment between atomic layer deposited SiO{sub 2} and β-Ga{sub 2}O{sub 3} (2{sup ¯}01)

    SciTech Connect

    Jia, Ye; Zeng, Ke; Singisetti, Uttam; Wallace, Joshua S.; Gardella, Joseph A

    2015-03-09

    The energy band alignment between atomic layer deposited (ALD) SiO{sub 2} and β-Ga{sub 2}O{sub 3} (2{sup ¯}01) is calculated using x-ray photoelectron spectroscopy and electrical measurement of metal-oxide semiconductor capacitor structures. The valence band offset between SiO{sub 2} and Ga{sub 2}O{sub 3} is found to be 0.43 eV. The bandgap of ALD SiO{sub 2} was determined to be 8.6 eV, which gives a large conduction band offset of 3.63 eV between SiO{sub 2} and Ga{sub 2}O{sub 3}. The large conduction band offset makes SiO{sub 2} an attractive gate dielectric for power devices.

  17. The atomic-scale unit, entity: key to a direct and easily understood definition of the SI base unit for amount of substance

    NASA Astrophysics Data System (ADS)

    Leonard, B. P.

    2007-10-01

    The atomic-scale unit, entity (ent), is defined as the number-specific amount of substance, n/N, the amount of substance of a single entity. This unit is an invariant physical quantity (the reciprocal of the Avogadro constant) that serves as the basis for redefining the SI base unit for amount of substance in a direct and easily understood manner. It is argued here that the kilomole should be the base unit in order to avoid factors of 10-3 or 103 appearing in relationships involving both mass and amount of substance expressed in base units. Since, in a compatible formulation, the amount-specific number of entities, N/n (= NA), is equal to Mu/Da, exactly, where Mu = kg kmol-1 = g mol-1 = Da ent-1, exactly, then NA = (kg/Da) kmol-1 = (g/Da) mol-1 = 1 ent-1, exactly. The kilomole can thus be defined very simply as: kmol = \\cal N^{\\ast}\\,ent , exactly, where \\cal N^{\\ast} , the exact kilomole-to-entity amount ratio, is identical to the kilogram-to-dalton mass ratio: \\cal N^{\\ast} \\equiv kmol/ent\\equiv kg/Da . The Avogadro constant, N_A = \\cal N^{\\ast}\\,kmol^{-1} , does not appear explicitly in the defining equation, its reciprocal having been replaced by one entity. Like the dalton, the entity would be categorized as a unit in use with SI.

  18. Site-selective deposition of twinned platinum nanoparticles on TiSi2 nanonets by atomic layer deposition and their oxygen reduction activities.

    PubMed

    Xie, Jin; Yang, Xiaogang; Han, Binghong; Shao-Horn, Yang; Wang, Dunwei

    2013-07-23

    For many electrochemical reactions such as oxygen reduction, catalysts are of critical importance, as they are often necessary to reduce reaction overpotentials. To fulfill the promises held by catalysts, a well-defined charge transport pathway is indispensable. Presently, porous carbon is most commonly used for this purpose, the application of which has been recently recognized to be a potential source of concern. To meet this challenge, here we present the development of a catalyst system without the need for carbon. Instead, we focused on a conductive, two-dimensional material of a TiSi2 nanonet, which is also of high surface area. As a proof-of-concept, we grew Pt nanoparticles onto TiSi2 by atomic layer deposition. Surprisingly, the growth exhibited a unique selectivity, with Pt deposited only on the top/bottom surfaces of the nanonets at the nanoscale without mask or patterning. Pt {111} surfaces are preferably exposed as a result of a multiple-twinning effect. The materials showed great promise in catalyzing oxygen reduction reactions, which is one of the key challenges in both fuel cells and metal air batteries.

  19. Surface passivation of a photonic crystal band-edge laser by atomic layer deposition of SiO2 and its application for biosensing

    NASA Astrophysics Data System (ADS)

    Cha, Hyungrae; Lee, Jeongkug; Jordan, Luke R.; Lee, Si Hoon; Oh, Sang-Hyun; Kim, Hyo Jin; Park, Juhun; Hong, Seunghun; Jeon, Heonsu

    2015-02-01

    We report on the conformal surface passivation of photonic crystal (PC) laser devices with an ultrathin dielectric layer. Air-bridge-type Γ-point band-edge lasers (BELs) are fabricated by forming a honeycomb lattice two-dimensional PC structure into an InGaAsP multiple-quantum-well epilayer. Atomic layer deposition (ALD) is employed for conformal deposition of a few-nanometer-thick SiO2 layer over the entire device surface, not only on the top and bottom surfaces of the air-bridge membrane but also on the air-hole sidewalls. Despite its extreme thinness, the ALD passivation layer is found to protect the InGaAsP BEL devices from harsh chemicals. In addition, the ALD-SiO2 is compatible with the silane-based surface chemistry, which allows us to use ALD-passivated BEL devices as label-free biosensors. The standard streptavidin-biotin interaction shifts the BEL lasing wavelength by ~1 nm for the dipole-like Γ-point band-edge mode. A sharp lasing line (<0.2 nm, full width at half-maximum) and a large refractive index sensitivity (~163 nm per RIU) produce a figure of merit as high as ~800 for our BEL biosensor, which is at least an order of magnitude higher than those of more common biosensors that rely on a broad resonance peak, showing that our nanolaser structures are suitable for highly sensitive biosensor applications.

  20. Surface passivation of a photonic crystal band-edge laser by atomic layer deposition of SiO2 and its application for biosensing.

    PubMed

    Cha, Hyungrae; Lee, Jeongkug; Jordan, Luke R; Lee, Si Hoon; Oh, Sang-Hyun; Kim, Hyo Jin; Park, Juhun; Hong, Seunghun; Jeon, Heonsu

    2015-02-28

    We report on the conformal surface passivation of photonic crystal (PC) laser devices with an ultrathin dielectric layer. Air-bridge-type Γ-point band-edge lasers (BELs) are fabricated by forming a honeycomb lattice two-dimensional PC structure into an InGaAsP multiple-quantum-well epilayer. Atomic layer deposition (ALD) is employed for conformal deposition of a few-nanometer-thick SiO2 layer over the entire device surface, not only on the top and bottom surfaces of the air-bridge membrane but also on the air-hole sidewalls. Despite its extreme thinness, the ALD passivation layer is found to protect the InGaAsP BEL devices from harsh chemicals. In addition, the ALD-SiO2 is compatible with the silane-based surface chemistry, which allows us to use ALD-passivated BEL devices as label-free biosensors. The standard streptavidin-biotin interaction shifts the BEL lasing wavelength by ∼1 nm for the dipole-like Γ-point band-edge mode. A sharp lasing line (<0.2 nm, full width at half-maximum) and a large refractive index sensitivity (∼163 nm per RIU) produce a figure of merit as high as ∼800 for our BEL biosensor, which is at least an order of magnitude higher than those of more common biosensors that rely on a broad resonance peak, showing that our nanolaser structures are suitable for highly sensitive biosensor applications.

  1. Processing of n+/p-/p+ strip detectors with atomic layer deposition (ALD) grown Al2O3 field insulator on magnetic Czochralski silicon (MCz-si) substrates

    NASA Astrophysics Data System (ADS)

    Härkönen, J.; Tuovinen, E.; Luukka, P.; Gädda, A.; Mäenpää, T.; Tuominen, E.; Arsenovich, T.; Junkes, A.; Wu, X.; Li, Z.

    2016-08-01

    Detectors manufactured on p-type silicon material are known to have significant advantages in very harsh radiation environment over n-type detectors, traditionally used in High Energy Physics experiments for particle tracking. In p-type (n+ segmentation on p substrate) position-sensitive strip detectors, however, the fixed oxide charge in the silicon dioxide is positive and, thus, causes electron accumulation at the Si/SiO2 interface. As a result, unless appropriate interstrip isolation is applied, the n-type strips are short-circuited. Widely adopted methods to terminate surface electron accumulation are segmented p-stop or p-spray field implantations. A different approach to overcome the near-surface electron accumulation at the interface of silicon dioxide and p-type silicon is to deposit a thin film field insulator with negative oxide charge. We have processed silicon strip detectors on p-type Magnetic Czochralski silicon (MCz-Si) substrates with aluminum oxide (Al2O3) thin film insulator, grown with Atomic Layer Deposition (ALD) method. The electrical characterization by current-voltage and capacitance-voltage measurement shows reliable performance of the aluminum oxide. The final proof of concept was obtained at the test beam with 200 GeV/c muons. For the non-irradiated detector the charge collection efficiency (CCE) was nearly 100% with a signal-to-noise ratio (S/N) of about 40, whereas for the 2×1015 neq/cm2 proton irradiated detector the CCE was 35%, when the sensor was biased at 500 V. These results are comparable with the results from p-type detectors with the p-spray and p-stop interstrip isolation techniques. In addition, interestingly, when the aluminum oxide was irradiated with Co-60 gamma-rays, an accumulation of negative fixed oxide charge in the oxide was observed.

  2. On the reliability of nanoindentation hardness of Al{sub 2}O{sub 3} films grown on Si-wafer by atomic layer deposition

    SciTech Connect

    Liu, Xuwen Haimi, Eero; Hannula, Simo-Pekka; Ylivaara, Oili M. E.; Puurunen, Riikka L.

    2014-01-15

    The interest in applying thin films on Si-wafer substrate for microelectromechanical systems devices by using atomic layer deposition (ALD) has raised the demand on reliable mechanical property data of the films. This study aims to find a quick method for obtaining nanoindentation hardness of thin films on silicon with improved reliability. This is achieved by ensuring that the film hardness is determined under the condition that no plastic deformation occurs in the substrate. In the study, ALD Al{sub 2}O{sub 3} films having thickness varying from 10 to 600 nm were deposited on a single-side polished silicon wafer at 300 °C. A sharp cube-corner indenter was used for the nanoindentation measurements. A thorough study on the Si-wafer reference revealed that at a specific contact depth of about 8 nm the wafer deformation in loading transferred from elastic to elastic–plastic state. Furthermore, the occurrence of this transition was associated with a sharp increase of the power-law exponent, m, when the unloading data were fitted to a power-law relation. Since m is only slightly material dependent and should fall between 1.2 and 1.6 for different indenter geometry having elastic contact to common materials, it is proposed that the high m values are the results from the inelastic events during unloading. This inelasticity is linked to phase transformations during pressure releasing, a unique phenomenon widely observed in single crystal silicon. Therefore, it is concluded that m could be used to monitor the mechanical state of the Si substrate when the whole coating system is loaded. A suggested indentation depth range can then be assigned to each film thickness to provide guidelines for obtaining reliable property data. The results show good consistence for films thicker than 20 nm and the nanoindentation hardness is about 11 GPa independent of film thickness.

  3. Predation of stink bugs (Hemiptera: Pentatomidae) by a complex of predators and adjoining soybean habitats in Georgia, USA

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Molecular gut-content analysis was used to examine predation on stink bugs (Hemiptera: Pentatomidae) by arthropod predators in habitats of soybean with and without buckwheat and adjoining cotton. Nezara viridula (L.), Euschistus servus (Say), Chinavia hilaris (Say), and Euschistus quadrator Rolston,...

  4. Characterization of electrical properties in axial Si-Ge nanowire heterojunctions using off-axis electron holography and atom-probe tomography

    NASA Astrophysics Data System (ADS)

    Gan, Zhaofeng; Perea, Daniel E.; Yoo, Jinkyoung; He, Yang; Colby, Robert J.; Barker, Josh E.; Gu, Meng; Mao, Scott X.; Wang, Chongmin; Picraux, S. T.; Smith, David J.; McCartney, Martha R.

    2016-09-01

    Nanowires (NWs) consisting of P-doped Si/B-doped Ge axial heterojunctions were grown via vapor-liquid-solid synthesis using a combination of Au and AuGa catalyst particles. Off-axis electron holography (EH) was used to measure the electrostatic potential profile across the junction resulting from electrically active dopants, and atom-probe tomography (APT) was used to map total dopant concentration profiles. A comparison of the electrostatic potential profile measured from EH with simulations that were based on the APT results indicates that Ga atoms unintentionally introduced during AuGa catalyst growth were mostly electronically inactive. This finding was also corroborated by in situ electron-holography biasing experiments. Electronic band structure simulations guided by the experimental results helped to provide a much better explanation of the NW electrical behavior. Overall, this work demonstrates that the combination of EH, APT, in situ biasing, and simulations allows a more complete understanding of NW electrical properties to be developed.

  5. Imaging of oxide charges and contact potential difference fluctuations in atomic layer deposited Al2O3 on Si

    NASA Astrophysics Data System (ADS)

    Sturm, J. M.; Zinine, A. I.; Wormeester, H.; Poelsema, Bene; Bankras, R. G.; Holleman, J.; Schmitz, J.

    2005-03-01

    Ultrathin 2.5nm high-k aluminum oxide (Al2O3) films on p-type silicon (001) deposited by atomic layer deposition (ALD) were investigated with noncontact atomic force microscopy (NC-AFM) in ultrahigh vacuum, using a conductive tip. Constant force gradient images revealed the presence of oxide charges and experimental observations at different tip-sample potentials were compared with calculations of the electric force gradient based on a spherical tip model. This model could be substantially improved by the incorporation of the image of the tip in the semiconductor substrate. Based on the signals of different oxide charges observed, a homogenous depth distribution of those charges was derived. Application of a potential difference between sample and tip was found to result in a net electric force depending on the contact potential difference (CPD) and effective tip-sample capacitance, which depends on the depletion or accumulation layer that is induced by the bias voltage. CPD images could be constructed from height-voltage spectra with active feedback. Apart from oxide charges large-scale (150-300nm lateral size) and small-scale (50-100nm) CPD fluctuations were observed, the latter showing a high degree of correlation with topography features. This correlation might be a result from the surface-inhibited growth mode of the investigated layers.

  6. Spatial and vertical variability of different types of tropical precipitating systems over India and adjoining oceans

    NASA Astrophysics Data System (ADS)

    Narayana Rao, T.; Saikranthi, K.

    2012-07-01

    The classification of precipitation into different rain regimes is useful for a variety of meteorological applications, from fundamental understanding of cloud physics, areal quantification of rainfall using scanning radars (both space-borne and ground-based) and microwave retrieval of rainfall. Also the latent heat profiles of different precipitating systems are distinct, which impact the atmospheric circulation differently. Earlier studies focused their attention on quantification of the surface rainfall and its variability on different temporal scales (intraseasonal, interannual, decadal, etc.). Further, earlier studies on rainfall were not able to study the vertical structure of precipitation, because they are mostly based on rain gauge measurements. The present study, therefore, aims to devise a classification scheme by grouping TRMM PR derived rain types into shallow (stratus and convection) and deep (stratiform, convection and transition) precipitating systems and provide a quantitative description of these systems by effectively utilizing 13 years of TRMM measurements, European Centre for Medium-Range Weather Forecasts (ECMWF)-Interim reanalysis products and radiosonde measurements at 33 stations in India. In particular, this study addresses the following important questions. Which type of rainfall (stratiform, convective, and warm rain) prevails most over different parts of India? How much each type of precipitation contributes to the total rainfall? The present study focuses not on the absolute amounts of precipitation by each type of system, rather on studying the relative contributions of different types of systems to the total precipitation and their occurrence over India and adjoining oceans. We also discuss the problems associated with the utilization of climatological surface data for estimating the freezing level height, which is required for identifying warm rain and also for stratiform rain (for bright band detection). TRMM PR underestimates (in

  7. Recent Surface Deformation in the Himalaya and Adjoining Piedmont Zone of the Ganga Plain, Uttarakhand, India

    NASA Astrophysics Data System (ADS)

    Chang, C. P.

    2015-12-01

    The Himalaya Frontal Thrust (HFT) is the longest active contractional structure on Earth. Understanding the activity of HFT and its surrounding area is a key for both unraveling the mechanism of Himalayan growth and preparing the major earthquake disasters. The latter issue became much more important after the April 25th 2015 Nepal earthquake (also known as the Gorkha earthquake), which killed more than 8,800 people and injured more than 23,000. This earthquake is a dramatic manifestation of the ongoing convergence between the Indo-Australian and Asian tectonic plates that has progressively built the Himalayas over the last 50 million years. Despite its importance, only a few preliminary studies have focused on the frontal part of the western Himalaya. The Himalaya and adjoining Ganga (also called Gangetic) plain in Uttarakhand state of India are traversed by a number of neotectonically active longitudinal and transverse faults. However, the pattern and extent of present day surface deformations caused by these faults is not yet well known. We herein present the preliminary results of our investigation directed in this direction. Surface deformations induced by active faults during a period of seven years from 2003 to 2010 in the south western Himalaya and adjoining proximal part of the Ganga Plain in Uttarakhand state of India have been firstly monitored. Multidate ENVISAT radar images of the area have been analyzed by applying the latest radar remote sensing technique of Persistent Scatterers Interferometric Synthetic Aperture Radar (PSI). Since PSI can extracts surface information even on vegetated or mountainous regions as well. The study reveals some conspicuous surface deformation patterns, which may be related directly to the active movements along some of the major fault /thrust in the area. For example the HFT and the transverse Garampani-Kathgodam Fault (G-KF). A campaign GPS network of 20 stations has also been installed in 2013 in our study area. This

  8. Atomic and electronic structures of Si(1 1 1)-\\left(\\sqrt{\\mathbf{3}}\\times\\sqrt{\\mathbf{3}}\\right)\\text{R}\\mathbf{3}{{\\mathbf{0}}^{\\circ}} -Au and (6 × 6)-Au surfaces

    NASA Astrophysics Data System (ADS)

    Patterson, C. H.

    2015-12-01

    Si(1 1 1)-Au surfaces with around one monolayer of Au exhibit many ordered structures and structures containing disordered domain walls. Hybrid density functional theory (DFT) calculations presented here reveal the origin of these complex structures and tendency to form domain walls. The conjugate honeycomb chain trimer (CHCT) structure of the \\sqrt{3} -Au phase contains Si atoms with non-bonding surface states which can bind Au atoms in pairs in interstices of the CHCT structure and make this surface metallic. Si adatoms adsorbed on the \\sqrt{3} -Au surface induce a gapped surface through interaction with the non-bonding states. Adsorption of extra Au atoms in interstitial sites of the \\sqrt{3} -Au surface is stabilized by interaction with the non-bonding orbitals and leads to higher coverage ordered structures including the ≤ft(6× 6\\right) -Au phase. Extra Au atoms bound in interstitial sites of the \\sqrt{3} -Au surface result in top layer Si atoms with an SiAu4 butterfly wing configuration. The structure of a ≤ft(6× 6\\right) -Au phase, whose in-plane top atomic layer positions were previously determined by an electron holography technique (Grozea et al 1998 Surf. Sci. 418 32), is calculated using total energy minimization. The Patterson function for this structure is calculated and is in good agreement with data from an in-plane x-ray diffraction study (Dornisch et al 1991 Phys. Rev. B 44 11221). Filled and empty state scanning tunneling microscopy (STM) images are calculated for domain walls and the ≤ft(6× 6\\right) -Au structure. The ≤ft(6× 6\\right) -Au phase is 2D chiral and this is evident in computed and actual STM images. ≤ft(6× 6\\right) -Au and domain wall structures contain the SiAu4 motif with a butterfly wing shape. Chemical bonding within the Si-Au top layers of the \\sqrt{3} -Au and ≤ft(6× 6\\right) -Au surfaces is analyzed and an explanation for the SiAu4 motif structure is given.

  9. Properties of the c-Si/Al{sub 2}O{sub 3} interface of ultrathin atomic layer deposited Al{sub 2}O{sub 3} layers capped by SiN{sub x} for c-Si surface passivation

    SciTech Connect

    Schuldis, D.; Richter, A. Benick, J.; Saint-Cast, P.; Hermle, M.; Glunz, S. W.

    2014-12-08

    This work presents a detailed study of c-Si/Al{sub 2}O{sub 3} interfaces of ultrathin Al{sub 2}O{sub 3} layers deposited with atomic layer deposition (ALD), and capped with SiN{sub x} layers deposited with plasma-enhanced chemical vapor deposition. A special focus was the characterization of the fixed charge density of these dielectric stacks and the interface defect density as a function of the Al{sub 2}O{sub 3} layer thickness for different ALD Al{sub 2}O{sub 3} deposition processes (plasma-assisted ALD and thermal ALD) and different thermal post-deposition treatments. Based on theoretical calculations with the extended Shockley–Read–Hall model for surface recombination, these interface properties were found to explain well the experimentally determined surface recombination. Thus, these interface properties provide fundamental insights into to the passivation mechanisms of these Al{sub 2}O{sub 3}/SiN{sub x} stacks, a stack system highly relevant, particularly for high efficiency silicon solar cells. Based on these findings, it was also possible to improve the surface passivation quality of stacks with thermal ALD Al{sub 2}O{sub 3} by oxidizing the c-Si surface prior to the Al{sub 2}O{sub 3} deposition.

  10. Atomic packing and diffusion in Fe{sub 85}Si{sub 2}B{sub 9}P{sub 4} amorphous alloy analyzed by ab initio molecular dynamics simulation

    SciTech Connect

    Wang, Yaocen; Takeuchi, Akira; Makino, Akihiro; Liang, Yunye; Kawazoe, Yoshiyuki

    2015-05-07

    In the work reported in this paper, ab initio molecular dynamics simulation was performed on Fe{sub 85}Si{sub 2}B{sub 9}P{sub 4} amorphous alloy. Preferred atomic environment of the elements was analyzed with Voronoi polyhedrons. It showed that B and P atoms prefer less neighbors compared with Fe and Si, making them structurally incompatible with Fe rich structure and repulsive to the formation of α-Fe. However, due to the low bonding energy of B and P caused by low coordination number, the diffusion rates of them were considerably large, resulting in the requirement of fast annealing for achieving optimum nano-crystallization for its soft magnetic property. The simulation work also indicates that diffusion rate in amorphous alloy is largely determined by bonding energy rather than atomic size.

  11. Probabilistic seismic hazard assessment of NW and central Himalayas and the adjoining region

    NASA Astrophysics Data System (ADS)

    Rout, Madan Mohan; Das, Josodhir; Kamal; Das, Ranjit

    2015-04-01

    The Himalayan region has undergone significant development and to ensure safe and secure progress in such a seismically vulnerable region there is a need for hazard assessment. For seismic hazard assessment, it is important to assess the quality, consistency, and homogeneity of the seismicity data collected from different sources. In the present study, an improved magnitude conversion technique has been used to convert different magnitude scales to moment magnitude scale. The study area and its adjoining region have been divided into 22 seismogenic zones based upon the geology, tectonics, and seismicity including source mechanism relevant to the region. Region specific attenuation equations have been used for seismic hazard assessment. Standard procedure for PSHA has been adopted for this study and peak ground motion is estimated for 10% and 2% probability of exceedance in 50 years at the bed rock level. For the 10% and 2% probability of exceedance in 50 years, the PGA values vary from 0.06 to 0.36 g and 0.11 to 0.65 g, respectively considering varying b-value. Higher PGA values are observed in the southeast part region situated around Kaurik Fault System (KFS) and western parts of Nepal.

  12. Hydrochemical profile for assessing the groundwater quality of Sambhar lake city and its adjoining area.

    PubMed

    Joshi, Anita; Seth, Gita

    2011-03-01

    Quality assessment of water is essential to ensure sustainable safe use of it for drinking, agricultural, and industrial purposes. For the same purpose the study was conducted for the samples of water of Sambhar lake city and its adjoining areas. The standard methods of APHA were used to analysis 15 samples collected from hand pumps and tube wells of the specified area. The analytical results show higher concentration of total dissolved solids, electrical conductivity sodium, nitrate, sulfate, and fluoride, which indicate signs of deterioration but values of pH, calcium, magnesium, total hardness, and carbonate are within permissible limits as per WHO standards. From the Hill-piper trilinear diagram, it is observed that the majority of groundwater from sampling stations are sodium-potassium-chloride-sulfate type water. The values of sodium absorption ratio and electrical conductivity of the groundwater were plotted in the US salinity laboratory diagram for irrigation water. Only the one sample fall in C(3)S(1) quality with high salinity hazard and low sodium hazard. Other samples fall in high salinity hazard and high sodium hazard. Chemical analysis of groundwater shows that mean concentration of cation is in order sodium > magnesium > calcium > potassium while for the anion it is chloride > bicarbonate > nitrate > sulfate. PMID:20559718

  13. Tectonic and deposition model of late Precambrian-Cambrian Arabian and adjoining plates

    SciTech Connect

    Husseini, M.I. )

    1989-09-01

    During the late Precambrian, the terranes of the Arabian and adjoining plates were fused along the northeastern flank of the African plate in Gondwanaland. This phase, which ended approximately 640 to 620 Ma, was followed by continental failure (620 to 580 Ma) and intracontinental extension (600 to approximately 550 Ma). During the Infracambrian extensional phase, a triple junction may have evolved near the Sinai Peninsula and may have consisted of the (1) Jordan Valley and Dead Sea rift branch, (2) Sinai and North Egypt rift branch, and (3) the Najd wrench-rift branch. The Najd, Hawasina, and Zagros fault systems may have been transverse faults that accompanied rifting in the Arabian Gulf and Zagros Mountains, southern Oman, Pakistan, and Kerman in central Iran. While the area was extending and subsiding, the Tethys Ocean flooded the eastern side of the Arabian plate and Iran and deposited calcareous clastics, carbonates, and evaporites (including the Hormuz and Ara halites). This transgression extended into the western part of the Arabian plate via the Najd rift system. The termination of the extensional phase during the late Early Cambrian was accompanied by a major regression and terrestrial conditions on the Arabian Peninsula. However, by the Early Ordovician, as sea level peaked to a highstand, the Arabian plate was blanketed with marginal marine sediments. 11 figs., 2 tabs.

  14. Tectonic and depositional model of the Arabian and adjoining plates during the Silurian-Devonian

    SciTech Connect

    Husseini, M.I. )

    1991-01-01

    During the Late Ordovician and Early Silurian, the western part of the Arabian Peninsula was covered by polar glaciers that advanced from the south pole in African Gondwana. During this period, nondeposition, erosion, or marginal marine conditions prevailed in eastern and northern Arabia. When the glaciers melted in the Early Silurian, sea level rose sharply and the paleo-Tethys Ocean transgressed the Arabian and adjoining plates depositing a thick, organic-rich shale directly over the glaciogenic and periglacial rocks and related unconformities. The post-glacial sequence coarsens upward reflecting the passage of a coastline prograding northward from African and Arabian Gondwana to northern Arabia. A sea level drop in the Late Silurian placed the study area in a terrestrial environment; however, as sea level recovered in the Early Devonian, a carbonate sequence blanketed most of the area. The transgression, however, was interrupted by regional uplift and local orogenic movements in the Middle and Late Devonian. These movements constitute the onset of Hercynian tectonism, which resulted in erosion of the older sequences, depositional hiatuses, and regional facies changes.

  15. Ph(i-PrO)SiH2: An Exceptional Reductant for Metal-Catalyzed Hydrogen Atom Transfers.

    PubMed

    Obradors, Carla; Martinez, Ruben M; Shenvi, Ryan A

    2016-04-13

    We report the discovery of an outstanding reductant for metal-catalyzed radical hydrofunctionalization reactions. Observations of unexpected silane solvolysis distributions in the HAT-initiated hydrogenation of alkenes reveal that phenylsilane is not the kinetically preferred reductant in many of these transformations. Instead, isopropoxy(phenyl)silane forms under the reaction conditions, suggesting that alcohols function as important silane ligands to promote the formation of metal hydrides. Study of its reactivity showed that isopropoxy(phenyl)silane is an exceptionally efficient stoichiometric reductant, and it is now possible to significantly decrease catalyst loadings, lower reaction temperatures, broaden functional group tolerance, and use diverse, aprotic solvents in iron- and manganese-catalyzed hydrofunctionalizations. As representative examples, we have improved the yields and rates of alkene reduction, hydration, hydroamination, and conjugate addition. Discovery of this broadly applicable, chemoselective, and solvent-versatile reagent should allow an easier interface with existing radical reactions. Finally, isotope-labeling experiments rule out the alternative hypothesis of hydrogen atom transfer from a redox-active β-diketonate ligand in the HAT step. Instead, initial HAT from a metal hydride to directly generate a carbon-centered radical appears to be the most reasonable hypothesis. PMID:26984323

  16. Surface passivation of a photonic crystal band-edge laser by atomic layer deposition of SiO2 and its application for biosensing.

    PubMed

    Cha, Hyungrae; Lee, Jeongkug; Jordan, Luke R; Lee, Si Hoon; Oh, Sang-Hyun; Kim, Hyo Jin; Park, Juhun; Hong, Seunghun; Jeon, Heonsu

    2015-02-28

    We report on the conformal surface passivation of photonic crystal (PC) laser devices with an ultrathin dielectric layer. Air-bridge-type Γ-point band-edge lasers (BELs) are fabricated by forming a honeycomb lattice two-dimensional PC structure into an InGaAsP multiple-quantum-well epilayer. Atomic layer deposition (ALD) is employed for conformal deposition of a few-nanometer-thick SiO2 layer over the entire device surface, not only on the top and bottom surfaces of the air-bridge membrane but also on the air-hole sidewalls. Despite its extreme thinness, the ALD passivation layer is found to protect the InGaAsP BEL devices from harsh chemicals. In addition, the ALD-SiO2 is compatible with the silane-based surface chemistry, which allows us to use ALD-passivated BEL devices as label-free biosensors. The standard streptavidin-biotin interaction shifts the BEL lasing wavelength by ∼1 nm for the dipole-like Γ-point band-edge mode. A sharp lasing line (<0.2 nm, full width at half-maximum) and a large refractive index sensitivity (∼163 nm per RIU) produce a figure of merit as high as ∼800 for our BEL biosensor, which is at least an order of magnitude higher than those of more common biosensors that rely on a broad resonance peak, showing that our nanolaser structures are suitable for highly sensitive biosensor applications. PMID:25631610

  17. Directed surface assembly of 4-(chloromethyl)phenyltrichlorosilane: self-polymerization within spatially confined sites of Si(111) viewed by atomic force microscopy.

    PubMed

    Tian, Tian; LeJeune, Zorabel M; Garno, Jayne C

    2013-06-01

    The self-polymerization of 4-chloromethylphenyltrichlorosilane (CMPS) was studied within spatially confined nanoholes on Si(111) using atomic force microscopy (AFM). Surface platforms of nanoholes were fabricated within a film of octadecyltrichlorosilane using immersion particle lithography. A heating step was developed to temporarily solder the silica mesospheres to the surface, to enable sustained immersion of mesoparticle masks in solvent solutions for the particle lithography protocol. Substrates with a film of mesospheres were heated briefly to anneal the particles to the surface, followed by a rinsing step with sonication to remove the silica beads to generate nanopores within an octadecyltrichlorosilane (OTS) film. Nanopatterned surface templates were immersed in CMPS solutions and removed at different time points to monitor the successive growth of nanostructures over time. Analysis of AFM images after progressive exposure of the nanoholes to solutions of CMPS provided quantitative information and details of the surface self-assembly reaction. Pillar nanostructures of CMPS with different heights and diameters were produced exclusively within the exposed areas of the substrates. Throughout the reaction, the surrounding matrix of OTS-passivated substrate did not evidence growth of CMPS; the surface assembly of CMPS was strictly confined within the nanopores. The diameter of the CMPS nanostructures grew to match the initial sizes of the confined areas of Si(111) but did not spread out beyond the edges of the OTS nanocontainers. However, the vertical growth of columns was affected by the initial size of the sites of uncovered substrate, evidencing a direct correspondence; larger sites produced taller structures, and correspondingly the growth of shorter structures was observed within smaller nanoholes. The heights of CMPS nanostructures indicate that multilayers were formed, with taller columns generated after longer immersion times. These experiments offer

  18. Influence of inelastic collisions with hydrogen atoms on the formation of AlI and SiI lines in stellar spectra

    NASA Astrophysics Data System (ADS)

    Mashonkina, L. I.; Belyaev, A. K.; Shi, J.-R.

    2016-06-01

    We have performed calculations by abandoning the assumption of local thermodynamic equilibrium (within the so-called non-LTE approach) for Al I and Si I with model atmospheres corresponding to stars of spectral types F-G-Kwith differentmetal abundances. To take into account inelastic collisions with hydrogen atoms, for the first time we have applied the cross sections calculated by Belyaev et al. using model approaches within the formalism of the Born-Oppenheimer quantum theory. We show that for Al I non-LTE leads to higher ionization (overionization) than in LTE in the spectral line formation region and to a weakening of spectral lines, which is consistent with earlier non-LTE studies. However, our results, especially for the subordinate lines, differ quantitatively from the results of predecessors. Owing to their large cross sections, the ion-pair production and mutual neutralization processes Al I( nl) + HI(1 s) ↔ Al II(3 s 2) + H- provide a close coupling of highly excited Al I levels with the Al II ground state, which causes the deviations from the equilibrium level population to decrease compared to the calculations where the collisions only with electrons are taken into account. For three moderately metal-deficient dwarf stars, the aluminum abundance has been determined from seven Al I lines in different models of their formation. Under the assumption of LTE and in non-LTE calculations including the collisions only with electrons, the Al I 3961 ˚A resonance line gives a systematically lower abundance than the mean abundance from the subordinate lines, by 0.25-0.45 dex. The difference for each star is removed by taking into account the collisions with hydrogen atoms, and the rms error of the abundance derived from all seven Al I lines decreases by a factor of 1.5-3 compared to the LTE analysis. We have calculated the non- LTE corrections to the abundance for six subordinate Al I lines as a function of the effective temperature (4500 K ≤ T eff ≤ 6500 K

  19. Examination of the Atomic Pair Distribution Function (PDF) of SiC Nanocrystals by In-situ High Pressure Diffraction

    NASA Technical Reports Server (NTRS)

    Grzanka, E.; Stelmakh, S.; Gierlotka, S.; Zhao, Y.; Palosz, B.; Palosz, W.

    2003-01-01

    Key properties of nanocrystals are determined by their real atomic structure, therefore a reasonable understanding and meaningful interpretation of their properties requires a realistic model of the structure. In this paper we present an evidence of a complex response of the lattice distances to external pressure indicating a presence of a complex structure of Sic nanopowders. The experiments were performed on nanocrystalline Sic subjected to hydrostatic or isostatic pressure using synchrotron and neutron powder diffraction. Elastic properties of the samples were examined based on X-ray diffraction data using a Diamond Anvil Cell (DAC) in HASYLAB at DESY. The dependence'of the lattice parameters and of the Bragg reflections width with pressure exhibits a ha1 nature of the properties (compressibilities) of the powders and indicates a complex structure of the grains. We interpreted tws behaviour as originating from different elastic properties of the grain interior and surface. Analysis of the dependence of individual interatomic distances on pressure was based on in-situ neutron diffraction measurements done with HbD diffractometer at LANSCE in Los Alamos National Laboratory with the Paris-Edinburgh cell under pressures up to 8 GPa (Qmax = 26/A). Interatomic distances were obtained by PDF analysis using the PDFgetN program. We have found that the interatomic distances undergo a complex, non-monotonic changes. Even under substantial pressures a considerable relaxation of the lattice may take place: some interatomic distances increase with an increase in pressure. We relate this phenomenon to: (1), changes of the microstructure of the densified material, in particular breaking of its fractal chain structure and, (2), its complex structure resembling that of a material composed of two phases, each with its distinct elastic properties.

  20. Band structure of silicene on zirconium diboride (0001) thin-film surface: Convergence of experiment and calculations in the one-Si-atom Brillouin zone

    NASA Astrophysics Data System (ADS)

    Lee, Chi-Cheng; Fleurence, Antoine; Yamada-Takamura, Yukiko; Ozaki, Taisuke; Friedlein, Rainer

    2014-08-01

    So far, it represents a challenging task to reproduce angle-resolved photoelectron (ARPES) spectra of epitaxial silicene by first-principles calculations. Here, we report on the resolution of the previously controversial issue related to the structural configuration of silicene on the ZrB2(0001) surface and its band structure. In particular, by representing the band structure in a large Brillouin zone associated with a single Si atom, it is found that the imaginary part of the one-particle Green's function follows the spectral weight observed in ARPES spectra. By additionally varying the in-plane lattice constant, the results of density functional theory calculations and ARPES data obtained in a wide energy range converge into the "planarlike" phase and provide the orbital character of electronic states in the vicinity of the Fermi level. It is anticipated that the choice of a smaller commensurate unit cell for the representation of the electronic structure will be useful for the study of epitaxial two-dimensional materials on various substrates in general.

  1. Effects of Al concentration on microstructural characteristics and electrical properties of Al-doped ZnO thin films on Si substrates by atomic layer deposition.

    PubMed

    Lee, Ju Ho; Lee, Jae-Won; Hwang, Sooyeon; Kim, Sang Yun; Cho, Hyung Koun; Lee, Jeong Yong; Park, Jin-Seong

    2012-07-01

    Al-doped ZnO (AZO) thin films with various Al concentrations were synthesized on Si(001) substrates with native oxide layers by atomic layer deposition process. The effects of the Al concentration on the microstructural characteristics of the AZO thin films grown at 250 degrees C and the correlation between their microstructural characteristics and electrical properties of the AZO thin films were investigated by AFM, XRD, HRTEM and Hall measurements. The XRD and HRTEM results revealed that the crystallinity and electrical properties of the undoped ZnO thin films were enhanced by 2.48 at% Al doping. However, 12.62 at% Al doping induced the deterioration of their crystallinity and electrical properties due to the formation of nano-sized metallic Al clusters and randomly oriented ZnO-based nano-crystals. To enhance the electrical properties of the AZO thin films while maintaining their crystallinity and electrical properties, a moderate Al concentration has to be chosen under the solubility limit of Al in ZnO.

  2. Three-Dimensional Assignment of the Structures of Atomic Clusters: an Example of Au8M (M=Si, Ge, Sn) Anion Clusters.

    PubMed

    Liu, Yi-Rong; Huang, Teng; Gai, Yan-Bo; Zhang, Yang; Feng, Ya-Juan; Huang, Wei

    2015-12-03

    Identification of different isomer structures of atomic and molecular clusters has long been a challenging task in the field of cluster science. Here we present a three-dimensional (3D) assignment method, combining the energy (1D) and simulated (2D) spectra to assure the assignment of the global minimum structure. This method is more accurate and convenient than traditional methods, which only consider the total energy and first vertical detachment energies (VDEs) of anion clusters. There are two prerequisites when the 3D assignment method is ultilized. First, a reliable global minimum search algorithm is necessary to explore enough valleys on the potential energy surface. Second, trustworthy simulated spectra are necessary, that is to say, spectra that are in quantitative agreement. In this paper, we demonstrate the validity of the 3D assignment method using Au8M(-) (M=Si, Ge, Sn) systems. Results from this study indicate that the global minimum structures of Au8Ge(-) and Au8Sn(-) clusters are different from those described in previous studies.

  3. Three-Dimensional Assignment of the Structures of Atomic Clusters: an Example of Au8M (M=Si, Ge, Sn) Anion Clusters

    PubMed Central

    Liu, Yi-Rong; Huang, Teng; Gai, Yan-Bo; Zhang, Yang; Feng, Ya-Juan; Huang, Wei

    2015-01-01

    Identification of different isomer structures of atomic and molecular clusters has long been a challenging task in the field of cluster science. Here we present a three-dimensional (3D) assignment method, combining the energy (1D) and simulated (2D) spectra to assure the assignment of the global minimum structure. This method is more accurate and convenient than traditional methods, which only consider the total energy and first vertical detachment energies (VDEs) of anion clusters. There are two prerequisites when the 3D assignment method is ultilized. First, a reliable global minimum search algorithm is necessary to explore enough valleys on the potential energy surface. Second, trustworthy simulated spectra are necessary, that is to say, spectra that are in quantitative agreement. In this paper, we demonstrate the validity of the 3D assignment method using Au8M− (M = Si, Ge, Sn) systems. Results from this study indicate that the global minimum structures of Au8Ge− and Au8Sn− clusters are different from those described in previous studies. PMID:26631620

  4. Three-Dimensional Assignment of the Structures of Atomic Clusters: an Example of Au8M (M=Si, Ge, Sn) Anion Clusters

    NASA Astrophysics Data System (ADS)

    Liu, Yi-Rong; Huang, Teng; Gai, Yan-Bo; Zhang, Yang; Feng, Ya-Juan; Huang, Wei

    2015-12-01

    Identification of different isomer structures of atomic and molecular clusters has long been a challenging task in the field of cluster science. Here we present a three-dimensional (3D) assignment method, combining the energy (1D) and simulated (2D) spectra to assure the assignment of the global minimum structure. This method is more accurate and convenient than traditional methods, which only consider the total energy and first vertical detachment energies (VDEs) of anion clusters. There are two prerequisites when the 3D assignment method is ultilized. First, a reliable global minimum search algorithm is necessary to explore enough valleys on the potential energy surface. Second, trustworthy simulated spectra are necessary, that is to say, spectra that are in quantitative agreement. In this paper, we demonstrate the validity of the 3D assignment method using Au8M- (M = Si, Ge, Sn) systems. Results from this study indicate that the global minimum structures of Au8Ge- and Au8Sn- clusters are different from those described in previous studies.

  5. A Probabilistic Assessment of Earthquake Hazard Parameters in NW Himalaya and the Adjoining Regions

    NASA Astrophysics Data System (ADS)

    Yadav, R. B. S.; Bayrak, Yusuf; Tripathi, J. N.; Chopra, S.; Singh, A. P.; Bayrak, Erdem

    2012-09-01

    The maximum likelihood estimation method is applied to study the geographical distribution of earthquake hazard parameters and seismicity in 28 seismogenic source zones of NW Himalaya and the adjoining regions. For this purpose, we have prepared a reliable, homogeneous and complete earthquake catalogue during the period 1500-2010. The technique used here allows the data to contain either historical or instrumental era or even a combination of the both. In this study, the earthquake hazard parameters, which include maximum regional magnitude ( M max), mean seismic activity rate ( λ), the parameter b (or β = b/log e) of Gutenberg-Richter (G-R) frequency-magnitude relationship, the return periods of earthquakes with a certain threshold magnitude along with their probabilities of occurrences have been calculated using only instrumental earthquake data during the period 1900-2010. The uncertainties in magnitude have been also taken into consideration during the calculation of hazard parameters. The earthquake hazard in the whole NW Himalaya region has been calculated in 28 seismogenic source zones delineated on the basis of seismicity level, tectonics and focal mechanism. The annual probability of exceedance of earthquake (activity rate) of certain magnitude is also calculated for all seismogenic source zones. The obtained earthquake hazard parameters were geographically distributed in all 28 seismogenic source zones to analyze the spatial variation of localized seismicity parameters. It is observed that seismic hazard level is high in Quetta-Kirthar-Sulaiman region in Pakistan, Hindukush-Pamir Himalaya region and Uttarkashi-Chamoli region in Himalayan Frontal Thrust belt. The source zones that are expected to have maximum regional magnitude ( M max) of more than 8.0 are Quetta, southern Pamir, Caucasus and Kashmir-Himanchal Pradesh which have experienced such magnitude of earthquakes in the past. It is observed that seismic hazard level varies spatially from one zone

  6. Atomic Insight into the Lithium Storage and Diffusion Mechanism of SiO2/Al2O3 Electrodes of Lithium Ion Batteries: ReaxFF Reactive Force Field Modeling.

    PubMed

    Ostadhossein, Alireza; Kim, Sung-Yup; Cubuk, Ekin D; Qi, Yue; van Duin, Adri C T

    2016-04-01

    Atomically deposited layers of SiO2 and Al2O3 have been recognized as promising coating materials to buffer the volumetric expansion and capacity retention upon the chemo-mechanical cycling of the nanostructured silicon- (Si-) based electrodes. Furthermore, silica (SiO2) is known as a promising candidate for the anode of next-generation lithium ion batteries (LIBs) due to its superior specific charge capacity and low discharge potential similar to Si anodes. In order to describe Li-transport in mixed silica/alumina/silicon systems we developed a ReaxFF potential for Li-Si-O-Al interactions. Using this potential, a series of hybrid grand canonical Monte Carlo (GCMC) and molecular dynamic (MD) simulations were carried out to probe the lithiation behavior of silica structures. The Li transport through both crystalline and amorphous silica was evaluated using the newly optimized force field. The anisotropic diffusivity of Li in crystalline silica cases is demonstrated. The ReaxFF diffusion study also verifies the transferability of the new force field from crystalline to amorphous phases. Our simulation results indicates the capability of the developed force field to examine the energetics and kinetics of lithiation as well as Li transportation within the crystalline/amorphous silica and alumina phases and provide a fundamental understanding on the lithiation reactions involved in the Si electrodes covered by silica/alumina coating layers.

  7. Application of Powder Diffraction Methods to the Analysis of Short- and Long-Range Atomic Order in Nanocrystalline Diamond and SiC: The Concept of the Apparent Lattice Parameter (alp)

    NASA Technical Reports Server (NTRS)

    Palosz, B.; Grzanka, E.; Gierlotka, S.; Stelmakh, S.; Pielaszek, R.; Bismayer, U.; Weber, H.-P.; Palosz, W.

    2003-01-01

    Two methods of the analysis of powder diffraction patterns of diamond and SiC nanocrystals are presented: (a) examination of changes of the lattice parameters with diffraction vector Q ('apparent lattice parameter', alp) which refers to Bragg scattering, and (b), examination of changes of inter-atomic distances based on the analysis of the atomic Pair Distribution Function, PDF. Application of these methods was studied based on the theoretical diffraction patterns computed for models of nanocrystals having (i) a perfect crystal lattice, and (ii), a core-shell structure, i.e. constituting a two-phase system. The models are defined by the lattice parameter of the grain core, thickness of the surface shell, and the magnitude and distribution of the strain field in the shell. X-ray and neutron experimental diffraction data of nanocrystalline SiC and diamond powders of the grain diameter from 4 nm up to micrometers were used. The effects of the internal pressure and strain at the grain surface on the structure are discussed based on the experimentally determined dependence of the alp values on the Q-vector, and changes of the interatomic distances with the grain size determined experimentally by the atomic Pair Distribution Function (PDF) analysis. The experimental results lend a strong support to the concept of a two-phase, core and the surface shell structure of nanocrystalline diamond and SiC.

  8. Crystal structure of yegorovite Na4[Si4O8(OH)4] · 7H2O

    NASA Astrophysics Data System (ADS)

    Zubkova, N. V.; Pekov, I. V.; Pushcharovskii, D. Yu.; Kazantsev, S. S.

    2009-07-01

    Using X-ray analysis, the crystal structure of yegorovite Na4[Si4O8(OH)4] · 7H2O, a newly-discovered mineral from the Lovozero alkaline complex (Kola Peninsula, Russia), was determined. The mineral is monoclinic, of P21/ c, a = 9.8744(4), b = 12.3981(5), c = 14.8973(7) Å, β = 104.675(5)°, V =1764.29(13)Å3, Z = 4. Yegorovite is a representative of a new structure type. Its structure is based upon the zigzag chains [Si4O8(OH)4]∞ extended along [100]. The Na atoms occupy four nonequivalent crystallographic positions and are located in six-fold polyhedra [NaO(OH)2(H2O)3] and [NaO(OH)(H2O)4]. The Na polyhedra are joined with each other by vertices and edges to form corrugated layers parallel to (001). To each of these layers, the silicon-oxygen chains adjoin from both sides, and the neighboring Na-Si layers are combined with one another by a system of H-bonds.

  9. Atomic arrangement and electron band structure of Si(1 1 1)-ß-√3 x √3-Bi reconstruction modified by alkali-metal adsorption: ab initio study.

    PubMed

    Eremeev, S V; Chukurov, E N; Gruznev, D V; Zotov, A V; Saranin, A A

    2015-08-01

    Using ab initio calculations, atomic structure and electronic properties of Si(1 1 1)[Formula: see text]-Bi surface modified by adsorption of 1/3 monolayer of alkali metals, Li, Na, K, Rb and Cs, have been explored. Upon adsorption of all metals, a similar atomic structure develops at the surface where twisted chained Bi trimers are arranged into a honeycomb network and alkali metal atoms occupy the [Formula: see text] sites in the center of each honeycomb unit. Among other structural characteristics, the greatest variation concerns the relative heights at which alkali metals reside with respect to Bi-trimer layer. Except for Li, the other metals reside higher than Bi layer and their heights increase with atomic number. All adsorbed surface structures display similar electron band structures of which the most essential feature is metallic surface-state band with a giant spin splitting. This electronic property allows one to consider the Si(1 1 1)[Formula: see text]-Bi surfaces modified by alkali metal adsorption as a set of material systems showing promise for spintronic applications.

  10. Atomic layer deposition of photoactive CoO/SrTiO{sub 3} and CoO/TiO{sub 2} on Si(001) for visible light driven photoelectrochemical water oxidation

    SciTech Connect

    Ngo, Thong Q.; Hoang, Son; McDaniel, Martin D.; Buddie Mullins, C.; Ekerdt, John G.; Posadas, Agham; Seo, Hosung; Demkov, Alexander A.; Utess, Dirk; Triyoso, Dina H.

    2013-08-28

    Cobalt oxide (CoO) films are grown epitaxially on Si(001) by atomic layer deposition (ALD) using a thin (1.6 nm) buffer layer of strontium titanate (STO) grown by molecular beam epitaxy. The ALD growth of CoO films is done at low temperature (170–180 °C), using cobalt bis(diisopropylacetamidinate) and water as co-reactants. Reflection high-energy electron diffraction, X-ray diffraction, and cross-sectional scanning transmission electron microscopy are performed to characterize the crystalline structure of the films. The CoO films are found to be crystalline as-deposited even at the low growth temperature with no evidence of Co diffusion into Si. The STO-buffered Si (001) is used as a template for ALD growth of relatively thicker epitaxial STO and TiO{sub 2} films. Epitaxial and polycrystalline CoO films are then grown by ALD on the STO and TiO{sub 2} layers, respectively, creating thin-film heterostructures for photoelectrochemical testing. Both types of heterostructures, CoO/STO/Si and CoO/TiO{sub 2}/STO/Si, demonstrate water photooxidation activity under visible light illumination. In-situ X-ray photoelectron spectroscopy is used to measure the band alignment of the two heterojunctions, CoO/STO and CoO/TiO{sub 2}. The experimental band alignment is compared to electronic structure calculations using density functional theory.

  11. Spectrometric analysis of process etching solutions of the photovoltaic industry--determination of HNO3, HF, and H2SiF6 using high-resolution continuum source absorption spectrometry of diatomic molecules and atoms.

    PubMed

    Bücker, Stefan; Acker, Jörg

    2012-05-30

    The surface of raw multicrystalline silicon wafers is treated with HF-HNO(3) mixtures in order to remove the saw damage and to obtain a well-like structured surface of low reflectivity, the so-called texture. The industrial production of solar cells requires a consistent level of texturization for tens of thousands of wafers. Therefore, knowing the actual composition of the etch bath is a key element in process control in order to maintain a certain etch rate through replenishment of the consumed acids. The present paper describes a novel approach to quantify nitric acid (HNO(3)), hydrofluoric acid (HF), and hexafluosilicic acid (H(2)SiF(6)) using a high-resolution continuum source graphite furnace absorption spectrometer. The concentrations of Si (via Si atom absorption at the wavelength 251.611 nm, m(0),(Si)=130 pg), of nitrate (via molecular absorption of NO at the wavelength 214.803 nm, [Formula: see text] ), and of total fluoride (via molecular absorption of AlF at the wavelength 227.46 nm, m(0,F)=13 pg) were measured against aqueous standard solutions. The concentrations of H(2)SiF(6) and HNO(3) are directly obtained from the measurements. The HF concentration is calculated from the difference between the total fluoride content, and the amount of fluoride bound as H(2)SiF(6). H(2)SiF(6) and HNO(3) can be determined with a relative uncertainty of less than 5% and recoveries of 97-103% and 96-105%, respectively. With regards to HF, acceptable results in terms of recovery and uncertainty are obtained for HF concentrations that are typical for the photovoltaic industry. The presented procedure has the unique advantage that the concentration of both, acids and metal impurities in etch solutions, can be routinely determined by a single analytical instrument. PMID:22608457

  12. Si(hhm) surfaces: Templates for developing nanostructures

    SciTech Connect

    Bozhko, S. I. Ionov, A. M.; Chaika, A. N.

    2015-06-15

    The fabrication of ordered low-dimensional structures on clean and metal-atom-decorated stepped Si(557) and Si(556) surfaces is discussed. The formation conditions and atomic structure of regular step systems on clean Si(557) 7 × 7 and Si(556) 7 × 7 surfaces are studied. The atomic structure of stepped Si(hhm), Ag/Si(557), and Gd/Si(557) surfaces is studied using high-resolution scanning tunneling microscopy and low-energy electron diffraction. The possibility of fabricating 1D and 2D structures of gadolinium and silver atoms on the Si(557) surface is demonstrated.

  13. Investigation of spatial charge distribution and electrical dipole in atomic layer deposited Al2O3 on 4H-SiC

    NASA Astrophysics Data System (ADS)

    Han, Kai; Wang, Xiaolei; Yuan, Li; Wang, Wenwu

    2016-06-01

    Charge distribution and electrical dipole in an Al2O3/4H-SiC structure are investigated by capacitance–voltage measurement and x-ray photoelectron spectroscopy (XPS). The charge densities in Al2O3 and at the Al2O3/4H-SiC interface are negligible and  ‑6.89  ×  1011 cm‑2, respectively. Thus the small charge amount indicates the suitability of Al2O3 as a gate dielectric. The dipole at the Al2O3/4H-SiC interface is  ‑0.3 to  ‑0.91 V. The XPS manifests electron transfer from Al2O3 to 4H-SiC. The dipole formation is explained by a gap state model and the higher charge neutrality level of Al2O3 than the Fermi level of 4H-SiC, which confirms the feasibility of the gap state model on investigating band lineup at heterojunctions. The electrical dipole at the Al2O3/4H-SiC interface is critical for threshold voltage tuning. These results are helpful in engineering the SiC based gate stacks.

  14. Atomic-scale models of early-stage alkali depletion and SiO2-rich gel formation in bioactive glasses.

    PubMed

    Tilocca, Antonio

    2015-01-28

    Molecular dynamics simulations of Na(+)/H(+)-exchanged 45S5 Bioglass® models reveal that a large fraction of the hydroxyl groups introduced into the proton-exchanged, hydrated glass structure do not initially form covalent bonds with Si and P network formers but remain free and stabilised by the modifier metal cations, whereas substantial Si-OH and P-OH bonding is observed only at higher Na(+)/H(+) exchange levels. The strong affinity between free OH groups and modifier cations in the highly fragmented 45S5 glass structure appears to represent the main driving force for this effect. This suggests an alternative direct route for the formation of a repolymerised silica-rich gel in the early stages of the bioactive mechanism, not considered before, which does not require sequential repeated breakings of Si-O-Si bonds and silanol condensations.

  15. Role of the three Si suboxides at the surface of Si quantum dots and in Si/SiO2 quantum wells on optical response

    NASA Astrophysics Data System (ADS)

    Carrier, Pierre

    2009-03-01

    The Si/SiO2 interface structure has been extensively studied in the past, especially for MOSFET applications. Recent applications of Si/SiO2 nanostructures in solar cells and LEDs are now investigated using Si quantum dots (QD) or Si/SiO2 quantum wells (QW). The Si/SiO2 interface contains three Si suboxides, each bonded to 1, 2, or 3 oxygen atoms, respectively referred to as Si^1+, Si^2+, and Si^3+. Models that contain all three suboxides are difficult to construct; results in the literature on oxygenated Si QD usually include Si^1+ and Si^2+ only. The models presented here contain the 3 suboxides and are based on a Si/SiO2 surface model originally constructed by Pasquarello et al., Appl. Phys. Lett. 68, 625 (1996). This model was used later by the author in the study of Si/SiO2 QW [Phys. Rev. B 65, 165339 (2002)] and is now extended to Si QD. It is shown that the band gap or optical response depends strongly on the Si suboxide atomic configuration at the surface of QD or at the interface of QW. Trends on the band gap variations as function of the three suboxides will be discussed. All models (QW and QD) are structurally relaxed using the program PARSEC [Phys. Rev. Lett. 72, 1240 (1994)].

  16. Solidification structure of C{sub 2.08}Cr{sub 25.43}Si{sub 1.19}Mn{sub 0.43}Fe{sub 70.87} powders fabricated by high pressure gas atomization

    SciTech Connect

    Dai Yongxiang; Yang Min; Song Changjiang; Han, Qingyou; Zhai Qijie

    2010-01-15

    Powders of hypoeutectic high chromium white cast iron (C{sub 2.08}Cr{sub 25.43}Si{sub 1.19}Mn{sub 0.43}Fe{sub 70.87}) were produced by high pressure gas atomization. The microstructure of the powders was characterized using light microscopy, scanning electron microscopy and X-ray diffraction. The results showed that the as-atomized powders were mainly composed of austenite and M{sub 7}C{sub 3} (M = Fe, Cr) type carbide, and became ferrite and carbide after annealing. With the decrease of the powder diameter, the number of austenite grains, primary dendrite length and second dendrite arm spacing were decreased. The relationship between cooling rate and microstructure was also determined.

  17. Observing the semiconducting band-gap alignment of MoS{sub 2} layers of different atomic thicknesses using a MoS{sub 2}/SiO{sub 2}/Si heterojunction tunnel diode

    SciTech Connect

    Nishiguchi, Katsuhiko Yamaguchi, Hiroshi; Fujiwara, Akira; Castellanos-Gomez, Andres; Zant, Herre S. J. van der; Steele, Gary A.

    2015-08-03

    We demonstrate a tunnel diode composed of a vertical MoS{sub 2}/SiO{sub 2}/Si heterostructure. A MoS{sub 2} flake consisting four areas of different thicknesses functions as a gate terminal of a silicon field-effect transistor. A thin gate oxide allows tunneling current to flow between the n-type MoS{sub 2} layers and p-type Si channel. The tunneling-current characteristics show multiple negative differential resistance features, which we interpret as an indication of different conduction-band alignments of the MoS{sub 2} layers of different thicknesses. The presented tunnel device can be also used as a hybrid-heterostructure device combining the advantages of two-dimensional materials with those of silicon transistors.

  18. Observing the semiconducting band-gap alignment of MoS2 layers of different atomic thicknesses using a MoS2/SiO2/Si heterojunction tunnel diode

    NASA Astrophysics Data System (ADS)

    Nishiguchi, Katsuhiko; Castellanos-Gomez, Andres; Yamaguchi, Hiroshi; Fujiwara, Akira; van der Zant, Herre S. J.; Steele, Gary A.

    2015-08-01

    We demonstrate a tunnel diode composed of a vertical MoS2/SiO2/Si heterostructure. A MoS2 flake consisting four areas of different thicknesses functions as a gate terminal of a silicon field-effect transistor. A thin gate oxide allows tunneling current to flow between the n-type MoS2 layers and p-type Si channel. The tunneling-current characteristics show multiple negative differential resistance features, which we interpret as an indication of different conduction-band alignments of the MoS2 layers of different thicknesses. The presented tunnel device can be also used as a hybrid-heterostructure device combining the advantages of two-dimensional materials with those of silicon transistors.

  19. Electronic Origins of the Variable Efficiency of Room-Temperature Methane Activation by Homo- and Heteronuclear Cluster Oxide Cations [XYO2](+) (X, Y = Al, Si, Mg): Competition between Proton-Coupled Electron Transfer and Hydrogen-Atom Transfer.

    PubMed

    Li, Jilai; Zhou, Shaodong; Zhang, Jun; Schlangen, Maria; Weiske, Thomas; Usharani, Dandamudi; Shaik, Sason; Schwarz, Helmut

    2016-06-29

    The reactivity of the homo- and heteronuclear oxide clusters [XYO2](+) (X, Y = Al, Si, Mg) toward methane was studied using Fourier transform ion cyclotron resonance mass spectrometry, in conjunction with high-level quantum mechanical calculations. The most reactive cluster by both experiment and theory is [Al2O2](•+). In its favorable pathway, this cluster abstracts a hydrogen atom by means of proton-coupled electron transfer (PCET) instead of following the conventional hydrogen-atom transfer (HAT) route. This mechanistic choice originates in the strong Lewis acidity of the aluminum site of [Al2O2](•+), which cleaves the C-H bond heterolytically to form an Al-CH3 entity, while the proton is transferred to the bridging oxygen atom of the cluster ion. In addition, a comparison of the reactivity of heteronuclear and homonuclear oxide clusters [XYO2](+) (X, Y = Al, Si, Mg) reveals a striking doping effect by aluminum. Thus, the vacant s-p hybrid orbital on Al acts as an acceptor of the electron pair from methyl anion (CH3(-)) and is therefore eminently important for bringing about thermal methane activation by PCET. For the Al-doped cluster ions, the spin density at an oxygen atom, which is crucial for the HAT mechanism, acts here as a spectator during the course of the PCET mediated C-H bond cleavage. A diagnostic plot of the deformation energy vis-à-vis the barrier shows the different HAT/PCET reactivity map for the entire series. This is a strong connection to the recently discussed mechanism of oxidative coupling of methane on magnesium oxide surfaces proceeding through Grignard-type intermediates. PMID:27241233

  20. Electronic Origins of the Variable Efficiency of Room-Temperature Methane Activation by Homo- and Heteronuclear Cluster Oxide Cations [XYO2](+) (X, Y = Al, Si, Mg): Competition between Proton-Coupled Electron Transfer and Hydrogen-Atom Transfer.

    PubMed

    Li, Jilai; Zhou, Shaodong; Zhang, Jun; Schlangen, Maria; Weiske, Thomas; Usharani, Dandamudi; Shaik, Sason; Schwarz, Helmut

    2016-06-29

    The reactivity of the homo- and heteronuclear oxide clusters [XYO2](+) (X, Y = Al, Si, Mg) toward methane was studied using Fourier transform ion cyclotron resonance mass spectrometry, in conjunction with high-level quantum mechanical calculations. The most reactive cluster by both experiment and theory is [Al2O2](•+). In its favorable pathway, this cluster abstracts a hydrogen atom by means of proton-coupled electron transfer (PCET) instead of following the conventional hydrogen-atom transfer (HAT) route. This mechanistic choice originates in the strong Lewis acidity of the aluminum site of [Al2O2](•+), which cleaves the C-H bond heterolytically to form an Al-CH3 entity, while the proton is transferred to the bridging oxygen atom of the cluster ion. In addition, a comparison of the reactivity of heteronuclear and homonuclear oxide clusters [XYO2](+) (X, Y = Al, Si, Mg) reveals a striking doping effect by aluminum. Thus, the vacant s-p hybrid orbital on Al acts as an acceptor of the electron pair from methyl anion (CH3(-)) and is therefore eminently important for bringing about thermal methane activation by PCET. For the Al-doped cluster ions, the spin density at an oxygen atom, which is crucial for the HAT mechanism, acts here as a spectator during the course of the PCET mediated C-H bond cleavage. A diagnostic plot of the deformation energy vis-à-vis the barrier shows the different HAT/PCET reactivity map for the entire series. This is a strong connection to the recently discussed mechanism of oxidative coupling of methane on magnesium oxide surfaces proceeding through Grignard-type intermediates.

  1. Regional disconformities in Turonian and Coniacian (Upper Cretaceous) strata in Colorado, Wyoming, and adjoining states - Biochronological evidence

    USGS Publications Warehouse

    Merewether, E.A.; Cobban, W.A.; Obradovich, J.D.

    2007-01-01

    Siliciclastic and calcareous sedimentary rocks of early Late Cretaceous age in the Western Interior of the United States have been assigned to, in ascending order, the Graneros Shale, Greenhorn Formation, Carlile Shale, Niobrara Formation, and their lateral equivalents (including members of the Frontier Formation and overlying formations). This sequence of formations was deposited intermittently within and near an epicontinental seaway during the Cenomanian, Turonian, and Coniacian stages of the Cretaceous. It encloses three conspicuous and widespread disconformities that reflect regional marine regressions and transgressions as well as moderate tectonism. The disconformities and associated lacunae occupy three large areas within Wyoming, Colorado, and adjoining states. In parts of that region, as in northwestern Wyoming, a lacuna can represent more than one period of erosion and more than a single disconformity. Evidence for these disconformities was obtained from about 175 collections of molluscan fossils and from sedimentological studies of outcrops and borehole logs, supplemented by previously published data.

  2. Voltage linearity modulation and polarity dependent conduction in metal-insulator-metal capacitors with atomic-layer-deposited Al{sub 2}O{sub 3}/ZrO{sub 2}/SiO{sub 2} nano-stacks

    SciTech Connect

    Zhu, Bao; Liu, Wen-Jun; Wei, Lei; Zhang, David Wei; Jiang, Anquan; Ding, Shi-Jin

    2015-07-07

    Excellent voltage linearity of metal-insulator-metal (MIM) capacitors is highly required for next generation radio frequency integration circuits. In this work, employing atomic layer deposition technique, we demonstrated how the voltage linearity of MIM capacitors was modulated by adding different thickness of SiO{sub 2} layer to the nano-stack of Al{sub 2}O{sub 3}/ZrO{sub 2}. It was found that the quadratic voltage coefficient of capacitance (α) can be effectively reduced from 1279 to −75 ppm/V{sup 2} with increasing the thickness of SiO{sub 2} from zero to 4 nm, which is more powerful than increasing the thickness of ZrO{sub 2} in the Al{sub 2}O{sub 3}/ZrO{sub 2} stack. This is attributed to counteraction between the positive α for Al{sub 2}O{sub 3}/ZrO{sub 2} and the negative one for SiO{sub 2} in the MIM capacitors with Al{sub 2}O{sub 3}/ZrO{sub 2}/SiO{sub 2} stacks. Interestingly, voltage-polarity dependent conduction behaviors in the MIM capacitors were observed. For electron bottom-injection, the addition of SiO{sub 2} obviously suppressed the leakage current; however, it abnormally increased the leakage current for electron top-injection. These are ascribed to the co-existence of shallow and deep traps in ZrO{sub 2}, and the former is in favor of the field-assisted tunnelling conduction and the latter contributes to the trap-assisted tunnelling process. The above findings will be beneficial to device design and process optimization for high performance MIM capacitors.

  3. Incorporation of La in epitaxial SrTiO{sub 3} thin films grown by atomic layer deposition on SrTiO{sub 3}-buffered Si (001) substrates

    SciTech Connect

    McDaniel, Martin D.; Ngo, Thong Q.; Ekerdt, John G.; Posadas, Agham; Demkov, Alexander A.; Karako, Christine M.; Bruley, John; Frank, Martin M.; Narayanan, Vijay

    2014-06-14

    Strontium titanate, SrTiO{sub 3} (STO), thin films incorporated with lanthanum are grown on Si (001) substrates at a thickness range of 5–25 nm. Atomic layer deposition (ALD) is used to grow the La{sub x}Sr{sub 1−x}TiO{sub 3} (La:STO) films after buffering the Si (001) substrate with four-unit-cells of STO deposited by molecular beam epitaxy. The crystalline structure and orientation of the La:STO films are confirmed via reflection high-energy electron diffraction, X-ray diffraction, and cross-sectional transmission electron microscopy. The low temperature ALD growth (∼225 °C) and post-deposition annealing at 550 °C for 5 min maintains an abrupt interface between Si (001) and the crystalline oxide. Higher annealing temperatures (650 °C) show more complete La activation with film resistivities of ∼2.0 × 10{sup −2} Ω cm for 20-nm-thick La:STO (x ∼ 0.15); however, the STO-Si interface is slightly degraded due to the increased annealing temperature. To demonstrate the selective incorporation of lanthanum by ALD, a layered heterostructure is grown with an undoped STO layer sandwiched between two conductive La:STO layers. Based on this work, an epitaxial oxide stack centered on La:STO and BaTiO{sub 3} integrated with Si is envisioned as a material candidate for a ferroelectric field-effect transistor.

  4. 59Co nuclear magnetic resonance study of the local distribution of atoms in the Heusler compound Co2FeAl0.5Si0.5

    NASA Astrophysics Data System (ADS)

    Wurmehl, Sabine; Kohlhepp, Jürgen T.; Swagten, Henk J. M.; Koopmans, Bert

    2012-02-01

    In this work, the spin-echo nuclear magnetic resonance (NMR) technique is used to probe the local structure of Co2FeAl0.5Si0.5 bulk samples. The 59Co NMR spectrum of the Heusler compound Co2FeAl0.5Si0.5 consists of four main resonance lines with an underlying sub-structure. The splitting into the main resonance lines is explained by contributions of the B2 type structure. The sub-lines are attributed to a random distribution of Al and Si. By comparing the experimental results with an appropriate multinomial distribution, the fraction of the Al/Si intermixing and the ratio between the contributing structure types is assigned. The main structural contribution of as-cast bulk samples is of B2 type with 38% of L21 contributions. The L21 contribution can be enhanced to 59% by an appropriate annealing process. However, B2 contributions are still present after annealing. Additional foreign phases such as fcc-Co and Co-Al, with relative contributions of less than one percent, are also found in both as-cast and annealed samples. Resonance lines related to slight amounts of the ternary, parental Heusler compounds Co2FeAl and Co2FeSi are also observed.

  5. Plastic relaxation in GeSi layers on Si (001) and Si (115) substrates

    SciTech Connect

    Drozdov, Yu. N. Drozdov, M. N.; Yunin, P. A.; Yurasov, D. V.; Shaleev, M. A.; Novikov, A. V.

    2015-01-15

    It is demonstrated using X-ray diffraction and atomic force microscopy that elastic stresses in GeSi layers on Si (115) substrates relax more effectively than in the same layers on Si (001) substrates. This fact is attributed to the predominant contribution of one of the (111) slip planes on the (115) cut. The atomicforce-microscopy image of the GeSi/Si(115) surface reveals unidirectional slip planes, while the GeSi/Si(001) image contains a grid of orthogonal lines and defects at the points of their intersection. As a result, thick GeSi layers on Si (115) have a reduced surface roughness. A technique for calculating the parameters of relaxation of the layer on the Si (115) substrate using X-ray diffraction data is discussed.

  6. Realization of a Strained Atomic Wire Superlattice.

    PubMed

    Song, Inkyung; Goh, Jung Suk; Lee, Sung-Hoon; Jung, Sung Won; Shin, Jin Sung; Yamane, Hiroyuki; Kosugi, Nobuhiro; Yeom, Han Woong

    2015-11-24

    A superlattice of strained Au-Si atomic wires is successfully fabricated on a Si surface. Au atoms are known to incorporate into the stepped Si(111) surface to form a Au-Si atomic wire array with both one-dimensional (1D) metallic and antiferromagnetic atomic chains. At a reduced density of Au, we find a regular array of Au-Si wires in alternation with pristine Si nanoterraces. Pristine Si nanoterraces impose a strain on the neighboring Au-Si wires, which modifies both the band structure of metallic chains and the magnetic property of spin chains. This is an ultimate 1D version of a strained-layer superlattice of semiconductors, defining a direction toward the fine engineering of self-assembled atomic-scale wires. PMID:26446292

  7. Low-energy operation of the Livermore electron beam ion traps: Atomic spectroscopy of Si V, S VII, and Ar IX

    SciTech Connect

    Lepson, J K; Beiersdorfer, P

    2004-01-02

    As part of a project to compile a comprehensive catalog of astrophysically relevant emission lines, we used the low-energy capability of the Lawrence Livermore electron beam ion traps to extend the spectroscopy of neon-like ions and the neighboring charge states to silicon, sulfur, and argon. They present wavelength data of Si V and demonstrate the effect of collisional deexcitation of electric dipole forbidden lines on the 2-3 L-shell spectra of Si V, S VII, and Ar IX.

  8. High-energy X-ray powder diffraction and atomic-pair distribution-function studies of charged/discharged structures in carbon-hybridized Li2MnSiO4 nanoparticles as a cathode material for lithiumion batteries

    SciTech Connect

    Moriya, Maki; Miyahara, Masahiko; Hokazono, Mana; Sasaki, Hirokazu; Nemoto, Atsushi; Katayama, Shingo; Akimoto, Yuji; Hirano, Shin-ichi; Ren, Yang

    2014-10-01

    The stable cycling performance with a high discharge capacity of similar to 190 mAh g(-1) in a carbon-hybridized Li2MnSiO4 nanostructured powder has prompted an experimental investigation of the charged/discharged structures using synchrotron-based and laboratory-based X-rays and atomic-pair distributionfunction (PDF) analyses. A novel method of in-situ spray pyrolysis of a precursor solution with glucose as a carbon source enabled the successful synthesis of the carbon-hybridized Li2(M)nSiO(4) nanoparticles. The XRD patters of the discharged (lithiated) samples exhibit a long-range ordered structure characteristic of the (beta) Li2MnSiO4 crystalline phase (space group Pmn2(1)) which dissipates in the charged (delithiated) samples. However, upon discharging the long-range ordered structure recovers in each cycle. The disordered structure, according to the PDF analysis, is mainly due to local distortions of the MnO4 tetrahedra which show a mean Mn-O nearest neighbor distance shorter than that of the long-range ordered phase. These results corroborate the notion of the smaller Mn3+/Mn4+ ionic radii in the Li extracted phase versus the larger Mn2+ ionic radius in Li inserted phase. Thus Li extraction/insertion drives the fluctuation between the disordered and the long-range ordered structures. (C) 2014 Elsevier B.V. All rights reserved.

  9. Strong electroluminescence from SiO{sub 2}-Tb{sub 2}O{sub 3}-Al{sub 2}O{sub 3} mixed layers fabricated by atomic layer deposition

    SciTech Connect

    Rebohle, L. Braun, M.; Wutzler, R.; Helm, M.; Skorupa, W.; Liu, B.; Sun, J. M.

    2014-06-23

    We report on the bright green electroluminescence (EL) with power efficiencies up to 0.15% of SiO{sub 2}-Tb{sub 2}O{sub 3}-mixed layers fabricated by atomic layer deposition and partly co-doped with Al{sub 2}O{sub 3}. The electrical, EL, and breakdown behavior is investigated as a function of the Tb and the Al concentration. Special attention has been paid to the beneficial role of Al{sub 2}O{sub 3} co-doping which improves important device parameters. In detail, it increases the maximum EL power efficiency and EL decay time, it nearly doubles the fraction of excitable Tb{sup 3+} ions, it shifts the region of high EL power efficiencies to higher injection currents, and it reduces the EL quenching over the device lifetime by an approximate factor of two. It is assumed that the presence of Al{sub 2}O{sub 3} interferes the formation of Tb clusters and related defects. Therefore, the system SiO{sub 2}-Tb{sub 2}O{sub 3}-Al{sub 2}O{sub 3} represents a promising alternative for integrated, Si-based light emitters.

  10. Structural investigation of Au catalysts on TiO2-SiO2 supports - on the nature of the local structure of Ti and Au atoms by EXAFS and XANES

    SciTech Connect

    Schwartz, Viviane; Mullins, David R; Yan, Wenfu; Zhu, Haoguo; Dai, Sheng

    2007-01-01

    X-ray absorption spectroscopy (XAS) was utilized to investigate both the Au particle size on several supports composed by silica and titanium oxide, and the coordination of TiO2 in the support phase. Particularly, we wanted to utilize the technique to probe mixing in the support phase, by using different synthetic methods such as by functionalizing silica or by ALD (atomic layer deposition) techniques as prepared in our laboratories, and the growth and stability of Au nanoparticles deposited on these supports. The study using cosynthesis techniques to dope bulk mesoporous SiO2 with TiO2 resulted in TiO2 being dispersed in the SiO2 matrix; however, a second phase starts forming as the TiO2 content increases as indicated by the EXAFS Ti-O shell shift in position and increase of coordination number. On the supports prepared by cosynthesis, Au particles were smaller and more stable. The study using the surface sol-gel technique for deposition of single monolayers of an oxide such as TiO2 produced Ti environments in which the Ti-O shell and the next two Ti-Ti shells lie on the same position as expected for an anatase structure. Although undercoordinated, the presence of the Ti-Ti shells indicate that the titania species are not molecularly dispersed on the SiO2 surface as hypothesized, but there is indeed a cross-linking of the titania moieties.

  11. Structural Investigation of Au Catalysts on TiO2-SiO2 Supports: Nature of the Local Structure of Ti and Au Atoms by EXAFS and XANES

    SciTech Connect

    Schwartz,V.; Mullins, D.; Yan, W.; Zhu, H.; Dai, S.; Overbury, S.

    2007-01-01

    X-ray absorption spectroscopy (XAS) was utilized to investigate both the Au particle size on several supports composed by silica and titanium oxide, and the coordination of TiO2 in the support phase. Particularly, we wanted to utilize the technique to probe mixing in the support phase, by using different synthetic methods such as by functionalizing silica or by ALD (atomic layer deposition) techniques as prepared in our laboratories, and the growth and stability of Au nanoparticles deposited on these supports. The study using cosynthesis techniques to dope bulk mesoporous SiO2 with TiO2 resulted in TiO2 being dispersed in the SiO2 matrix; however, a second phase starts forming as the TiO2 content increases as indicated by the EXAFS Ti-O shell shift in position and increase of coordination number. On the supports prepared by cosynthesis, Au particles were smaller and more stable. The study using the surface sol-gel technique for deposition of single monolayers of an oxide such as TiO2 produced Ti environments in which the Ti-O shell and the next two Ti-Ti shells lie on the same position as expected for an anatase structure. Although undercoordinated, the presence of the Ti-Ti shells indicate that the titania species are not molecularly dispersed on the SiO2 surface as hypothesized, but there is indeed a cross-linking of the titania moieties.

  12. Electronic structure of Si/disilicide interfaces

    NASA Astrophysics Data System (ADS)

    Fujitani, Hideaki; Asano, Setsuro

    1990-01-01

    Using supercells, the electronic structures of Si(111)/CoSi2 and Si(111)/NiSi2 interfaces are studied by the linear muffin-tin orbital atomic sphere approximation method (LMTO-ASA). Schottky barrier heights (SBH's) are strongly correlated with the interface atomic structures and are determined mainly by interface bonding states and the screening effect of the semiconductor. Metal-induced gap states (MIGS) are metal wave function tails caused by the Schottky barriers.

  13. Electronic structure of Si/disilicide interfaces

    NASA Astrophysics Data System (ADS)

    Fujitani, Hideaki; Asano, Setsuro

    1989-11-01

    Using supercells, the electronic structures of Si(111)/CoSi 2 and Si(111)/NiSi 2 interfaces are studied by the linear muffin-tin orbital atomic sphere approximation method (LMTO-ASA). Schottky barrier heights (SBH's) are strongly correlated with the interface atomic structures and are determined mainly by interface bonding states and the screening effect of the semiconductor. Metal-induced gap states (MIGS) are metal wave function tails caused by the Schottky barriers.

  14. Surface chemistry of a Cu(I) beta-diketonate precursor and the atomic layer deposition of Cu{sub 2}O on SiO{sub 2} studied by x-ray photoelectron spectroscopy

    SciTech Connect

    Dhakal, Dileep; Waechtler, Thomas; Schulz, Stefan E.; Gessner, Thomas; Lang, Heinrich; Mothes, Robert; Tuchscherer, André

    2014-07-01

    The surface chemistry of the bis(tri-n-butylphosphane) copper(I) acetylacetonate, [({sup n}Bu{sub 3}P){sub 2}Cu(acac)] and the thermal atomic layer deposition (ALD) of Cu{sub 2}O using this Cu precursor as reactant and wet oxygen as coreactant on SiO{sub 2} substrates are studied by in-situ x-ray photoelectron spectroscopy (XPS). The Cu precursor was evaporated and exposed to the substrates kept at temperatures between 22 °C and 300 °C. The measured phosphorus and carbon concentration on the substrates indicated that most of the [{sup n}Bu{sub 3}P] ligands were released either in the gas phase or during adsorption. No disproportionation was observed for the Cu precursor in the temperature range between 22 °C and 145 °C. However, disproportionation of the Cu precursor was observed at 200 °C, since C/Cu concentration ratio decreased and substantial amounts of metallic Cu were present on the substrate. The amount of metallic Cu increased, when the substrate was kept at 300 °C, indicating stronger disproportionation of the Cu precursor. Hence, the upper limit for the ALD of Cu{sub 2}O from this precursor lies in the temperature range between 145 °C and 200 °C, as the precursor must not alter its chemical and physical state after chemisorption on the substrate. Five hundred ALD cycles with the probed Cu precursor and wet O{sub 2} as coreactant were carried out on SiO{sub 2} at 145 °C. After ALD, in-situ XPS analysis confirmed the presence of Cu{sub 2}O on the substrate. Ex-situ spectroscopic ellipsometry indicated an average film thickness of 2.5 nm of Cu{sub 2}O deposited with a growth per cycle of 0.05 Å/cycle. Scanning electron microscopy and atomic force microscopy (AFM) investigations depicted a homogeneous, fine, and granular morphology of the Cu{sub 2}O ALD film on SiO{sub 2}. AFM investigations suggest that the deposited Cu{sub 2}O film is continuous on the SiO{sub 2} substrate.

  15. Interface-structure of the Si/SiC heterojunction grown on 6H-SiC

    SciTech Connect

    Li, L. B.; Chen, Z. M.; Zang, Y.

    2015-01-07

    The Si/SiC heterojunctions were prepared on 6H-SiC (0001) C-face by low-pressure chemical vapour deposition at 850 ∼ 1050 °C. Transmission electron microscopy and selected area electron diffraction were employed to investigate the interface-structure of Si/SiC heterojunctions. The Si/6H-SiC heterostructure of large lattice-mismatch follows domain matching epitaxy mode, which releases most of the lattice-mismatch strain, and the coherent Si epilayers can be grown on 6H-SiC. Si(1-11)/6H-SiC(0001) heterostructure is obtained at 900 °C, and the in-plane orientation relationship of Si/6H-SiC heterostructure is (1–11)[1-1-2]{sub Si}//(0001)[-2110]{sub 6H-SiC}. The Si(1-11)/6H-SiC(0001) interface has the same 4:5 Si-to-SiC matching mode with a residual lattice-mismatch of 0.26% along both the Si[1-1-2] and Si[110] orientations. When the growth temperature increases up to 1000 °C, the 〈220〉 preferential orientation of the Si film appears. SAED patterns at the Si/6H-SiC interface show that the in-plane orientation relationship is (-220)[001]{sub Si}//(0001)[2-1-10]{sub 6H-SiC}. Along Si[110] orientation, the Si-to-SiC matching mode is still 4:5; along the vertical orientation Si[001], the Si-to-SiC mode change to approximate 1:2 and the residual mismatch is 1.84% correspondingly. The number of the atoms in one matching-period decreases with increasing residual lattice-mismatch in domain matching epitaxy and vice versa. The Si film grows epitaxially but with misfit dislocations at the interface between the Si film and the 6H-SiC substrate. And the misfit dislocation density of the Si(1-11)/6H-SiC(0001) and Si(-220)/6H-SiC(0001) obtained by experimental observations is as low as 0.487 × 10{sup 14 }cm{sup −2} and 1.217 × 10{sup 14 }cm{sup −2}, respectively, which is much smaller than the theoretical calculation results.

  16. Atomic and electronic structure of trilayer graphene/SiC(0001): Evidence of Strong Dependence on Stacking Sequence and charge transfer

    PubMed Central

    Pierucci, Debora; Brumme, Thomas; Girard, Jean-Christophe; Calandra, Matteo; Silly, Mathieu G.; Sirotti, Fausto; Barbier, Antoine; Mauri, Francesco; Ouerghi, Abdelkarim

    2016-01-01

    The transport properties of few-layer graphene are the directly result of a peculiar band structure near the Dirac point. Here, for epitaxial graphene grown on SiC, we determine the effect of charge transfer from the SiC substrate on the local density of states (LDOS) of trilayer graphene using scaning tunneling microscopy/spectroscopy and angle resolved photoemission spectroscopy (ARPES). Different spectra are observed and are attributed to the existence of two stable polytypes of trilayer: Bernal (ABA) and rhomboedreal (ABC) staking. Their electronic properties strongly depend on the charge transfer from the substrate. We show that the LDOS of ABC stacking shows an additional peak located above the Dirac point in comparison with the LDOS of ABA stacking. The observed LDOS features, reflecting the underlying symmetry of the two polytypes, were reproduced by explicit calculations within density functional theory (DFT) including the charge transfer from the substrate. These findings demonstrate the pronounced effect of stacking order and charge transfer on the electronic structure of trilayer or few layer graphene. Our approach represents a significant step toward understand the electronic properties of graphene layer under electrical field. PMID:27629702

  17. Effect of laser pulsing on the composition measurement of an Al-Mg-Si-Cu alloy using three-dimensional atom probe.

    PubMed

    Sha, G; Ringer, S P

    2009-04-01

    The effect of laser pulse energy on the composition measurement of an Al-Mg-Si-Cu alloy (AA6111) specimen has been investigated over a base temperature range of 20-80K and a voltage range of 2.5-5kV. Laser pulse energy must be sufficiently higher to achieve pulse-controlled field evaporation, which is at least 0.9nJ with a beam spot size of about 5microm, providing an equivalent voltage pulse fraction, approximately 14% at 80K for the alloy specimen. In contrast to the cluster composition, the measured specimen composition is sensitive to base temperature and laser energy changes. The exchange charge state under the influence of laser pulsing makes the detection of Si better at low base temperature, but detection of Cr and Mn is better at a higher temperature and using higher laser energy. No such effect occurs for detection of Mg and Cu under laser pulsing, although Mg concentration is sensitive to the analysis temperature under voltage pulsing. Mass resolution at full-width half-maximum is sensitive to local taper angle near the apex, but has little effect on composition measurement.

  18. Atomic and electronic structure of trilayer graphene/SiC(0001): Evidence of Strong Dependence on Stacking Sequence and charge transfer.

    PubMed

    Pierucci, Debora; Brumme, Thomas; Girard, Jean-Christophe; Calandra, Matteo; Silly, Mathieu G; Sirotti, Fausto; Barbier, Antoine; Mauri, Francesco; Ouerghi, Abdelkarim

    2016-09-15

    The transport properties of few-layer graphene are the directly result of a peculiar band structure near the Dirac point. Here, for epitaxial graphene grown on SiC, we determine the effect of charge transfer from the SiC substrate on the local density of states (LDOS) of trilayer graphene using scaning tunneling microscopy/spectroscopy and angle resolved photoemission spectroscopy (ARPES). Different spectra are observed and are attributed to the existence of two stable polytypes of trilayer: Bernal (ABA) and rhomboedreal (ABC) staking. Their electronic properties strongly depend on the charge transfer from the substrate. We show that the LDOS of ABC stacking shows an additional peak located above the Dirac point in comparison with the LDOS of ABA stacking. The observed LDOS features, reflecting the underlying symmetry of the two polytypes, were reproduced by explicit calculations within density functional theory (DFT) including the charge transfer from the substrate. These findings demonstrate the pronounced effect of stacking order and charge transfer on the electronic structure of trilayer or few layer graphene. Our approach represents a significant step toward understand the electronic properties of graphene layer under electrical field.

  19. AI-Li/SiCp composites and Ti-AI alloy powders and coatings prepared by a plasma spray atomization (PSA) technique

    NASA Astrophysics Data System (ADS)

    Khor, K. A.; Boey, F. Y. C.; Murakoshi, Y.; Sano, T.

    1994-06-01

    There has been increasing use of Al-Li alloys in the aerospace industry, due mainly to the low density and high elastic modulus of this material. However, the problem of low ductility and fracture toughness of this material has limited its present application to only weight- and stiffness-critical components. Development of Al-Li/ceramic composites is currently being investigated to enhance the service capabilities of this material. The Ti-Al alloy is also of interest to aerospace-type applications, engine components in particular, due to its attractive high-temperature properties. Preparation of fine powders by plasma melting of composite feedstock and coatings formed by plasma spraying was carried out to examine the effect of spray parameters on the microstructure and properties of these materials. Characterization of the powders and coatings was performed using the scanning electron microscope and image analyzer. Examination of the plasma-sprayed powders and coatings has shown that in the Al-Li/SiC composite there is melting of both materials to form a single composite particle. The SiC reinforcement was in the submicron range and contributed to additional strengthening of the composite body, which was formed by a cold isostatic press and consolidated by hot extrusion or hot forging processes. The plasma-sprayed Ti-Al powder showed four categories of microstructures: featureless, dendritic, cellular, and martensite-like.

  20. Atomic and electronic structure of trilayer graphene/SiC(0001): Evidence of Strong Dependence on Stacking Sequence and charge transfer.

    PubMed

    Pierucci, Debora; Brumme, Thomas; Girard, Jean-Christophe; Calandra, Matteo; Silly, Mathieu G; Sirotti, Fausto; Barbier, Antoine; Mauri, Francesco; Ouerghi, Abdelkarim

    2016-01-01

    The transport properties of few-layer graphene are the directly result of a peculiar band structure near the Dirac point. Here, for epitaxial graphene grown on SiC, we determine the effect of charge transfer from the SiC substrate on the local density of states (LDOS) of trilayer graphene using scaning tunneling microscopy/spectroscopy and angle resolved photoemission spectroscopy (ARPES). Different spectra are observed and are attributed to the existence of two stable polytypes of trilayer: Bernal (ABA) and rhomboedreal (ABC) staking. Their electronic properties strongly depend on the charge transfer from the substrate. We show that the LDOS of ABC stacking shows an additional peak located above the Dirac point in comparison with the LDOS of ABA stacking. The observed LDOS features, reflecting the underlying symmetry of the two polytypes, were reproduced by explicit calculations within density functional theory (DFT) including the charge transfer from the substrate. These findings demonstrate the pronounced effect of stacking order and charge transfer on the electronic structure of trilayer or few layer graphene. Our approach represents a significant step toward understand the electronic properties of graphene layer under electrical field. PMID:27629702

  1. Effects of rapid thermal annealing on structural, chemical, and electrical characteristics of atomic-layer deposited lanthanum doped zirconium dioxide thin film on 4H-SiC substrate

    NASA Astrophysics Data System (ADS)

    Lim, Way Foong; Quah, Hock Jin; Lu, Qifeng; Mu, Yifei; Ismail, Wan Azli Wan; Rahim, Bazura Abdul; Esa, Siti Rahmah; Kee, Yeh Yee; Zhao, Ce Zhou; Hassan, Zainuriah; Cheong, Kuan Yew

    2016-03-01

    Effects of rapid thermal annealing at different temperatures (700-900 °C) on structural, chemical, and electrical characteristics of lanthanum (La) doped zirconium oxide (ZrO2) atomic layer deposited on 4H-SiC substrates have been investigated. Chemical composition depth profiling analysis using X-ray photoelectron spectroscopy (XPS) and cross-sectional studies using high resolution transmission electron microscopy equipped with energy dispersive X-ray spectroscopy line scan analysis were insufficient to justify the presence of La in the investigated samples. The minute amount of La present in the bulk oxide was confirmed by chemical depth profiles of time-of-flight secondary ion mass spectrometry. The presence of La in the ZrO2 lattice led to the formation of oxygen vacancies, which was revealed through binding energy shift for XPS O 1s core level spectra of Zrsbnd O. The highest amount of oxygen vacancies in the sample annealed at 700 °C has yielded the acquisition of the highest electric breakdown field (∼ 6.3 MV/cm) and dielectric constant value (k = 23) as well as the highest current-time (I-t) sensor response towards oxygen gas. The attainment of both the insulating and catalytic properties in the La doped ZrO2 signified the potential of the doped ZrO2 as a metal reactive oxide on 4H-SiC substrate.

  2. Role of Ge and Si substrates in higher-k tetragonal phase formation and interfacial properties in cyclical atomic layer deposition-anneal Hf1-xZrxO2/Al2O3 thin film stacks

    NASA Astrophysics Data System (ADS)

    Dey, Sonal; Tapily, Kandabara; Consiglio, Steven; Clark, Robert D.; Wajda, Cory S.; Leusink, Gert J.; Woll, Arthur R.; Diebold, Alain C.

    2016-09-01

    Using a five-step atomic layer deposition (ALD)-anneal (DADA) process, with 20 ALD cycles of metalorganic precursors followed by 40 s of rapid thermal annealing at 1073 K, we have developed highly crystalline Hf1-xZrxO2 (0 ≤ x ≤ 1) thin films (<7 nm) on ˜1 nm ALD Al2O3 passivated Ge and Si substrates for applications in higher-k dielectric metal oxide semiconductor field effect transistors below 10 nm technology node. By applying synchrotron grazing incidence x-ray d-spacing maps, x-ray photoelectron spectroscopy (XPS), and angle-resolved XPS, we have identified a monoclinic to tetragonal phase transition with increasing ZrO2 content, elucidated the role of the Ge vs Si substrates in complete tetragonal phase formation (CTPF), and determined the interfacial characteristics of these technologically relevant films. The ZrO2 concentration required for CTPF is lower on Ge than on Si substrates (x ˜ 0.5 vs. x ˜ 0.86), which we attribute as arising from the growth of an ultra-thin layer of metal germanates between the Hf1-xZrxO2 and Al2O3/Ge, possibly during the first deposition and annealing cycle. Due to Ge-induced tetragonal phase stabilization, the interfacial metal germanates could act as a template for the subsequent preferential growth of the tetragonal Hf1-xZrxO2 phase following bottom-up crystallization during the DADA ALD process. We surmise that the interfacial metal germanate layer also function as a diffusion barrier limiting excessive Ge uptake into the dielectric film. An ALD Al2O3 passivation layer of thickness ≥1.5 nm is required to minimize Ge diffusion for developing highly conformal and textured HfO2 based higher-k dielectrics on Ge substrates using the DADA ALD process.

  3. Reactions of Hydrogen with Si-SiO2 Interfaces

    NASA Astrophysics Data System (ADS)

    Rashkeev, Sergey N.

    2001-11-01

    Three different types of behavior have been observed for H in Si-SiO2 structures: a) Radiation experiments established that H^+ released in SiO2 migrates to the Si-SiO2 interface where it induces new defects; b) For oxides exposed first to high-temperature annealing and then to molecular hydrogen, mobile positive charge believed to be H^+ can be cycled to and from the interface by reversing the oxide electric field; c) Hydrogen is known to passivate Si dangling bonds at the Si-SiO2 interface, but the subsequent arrival of H^+ at the interface causes depassivation of Si-H bonds. We report first-principles calculations that identify atomic-scale mechanisms for the different types of behavior and the conditions that are necessary for each. We show that the Si-Si bonds on the oxide side, i.e., ``suboxide bonds'', can trap H^+ in deep wells with asymmetric barrier (1.5 eV on the Si side, 1 eV on the SiO2 side). In radiation experiments these centers can act as fixed positive charge. In the mobile-positive-charge experiments, the protons can be cycled between opposite Si-SiO2 interfaces if the density of suboxide bonds is high. Also, we establish that H^+ is the only stable charge state at the interface and that H^+ reacts directly (without being neutralized by a Si electron) with a Si-H bond, forming an H2 molecule and a positively charged dangling bond (Pb center). As a result, H-induced interface-trap formation does not depend on the availability of Si electrons. This work was supported in part by AFOSR Grant F-49620-99-1-0289.

  4. Étude de la contribution de la diffusion simple et multiple à l'amplitude des atomes voisins du silicium dans SiO{2} : application à un granulat soumis à la réaction alcali-silice

    NASA Astrophysics Data System (ADS)

    Boinski, F.; Khouchaf, L.; Verstraete, J.; Tuilier, M. H.

    2004-11-01

    Les amplitudes des différentes distributions lointaines de la transformée de Fourier d'un spectre EXAFS contiennent des informations précieuses pour la caractérisation de l'ordre local autour d'un atome donné. Ces informations sont souvent nécessaires pour la proposition de modèles. Or souvent dans cette zone, les distances inter atomiques correspondent à des libres parcours moyens du photoélectron assez importants. La contribution due à la diffusion multiple perturbe le signal propre de la diffusion simple des atomes diffuseurs. Afin de mieux évaluer l'influence de la diffusion multiple dans nos échantillons constitués de granulats à base de SiO{2} attaqués par la réaction alcali-silice, nous avons calculé les différents parcours de diffusion simple et multiple dans ce composé. Les calculs montrent que lorsque la contribution de la diffusion multiple n'est pas atténuée, l'exploitation des voisins lointains est difficile voir impossible. La modélisation des spectres TF expérimentaux a pu être réalisée uniquement en négligeant la contribution de la diffusion multiple. Ce résultat va nous permettre l'exploitation des voisins lointains en particulier les atomes silicium dans le granulat brut et après dégradation en se basant sur le formalisme de la diffusion simple.

  5. Mutations in the Spacer Peptide and Adjoining Sequences in Rous Sarcoma Virus Gag Lead to Tubular Budding ▿

    PubMed Central

    Keller, Paul W.; Johnson, Marc C.; Vogt, Volker M.

    2008-01-01

    All orthoretroviruses encode a single structural protein, Gag, which is necessary and sufficient for the assembly and budding of enveloped virus-like particles from the cell. The Gag proteins of Rous sarcoma virus (RSV) and human immunodeficiency virus type 1 (HIV-1) contain a short spacer peptide (SP or SP1, respectively) separating the capsid (CA) and nucleocapsid (NC) domains. SP or SP1 and the residues immediately upstream are known to be critical for proper assembly. Using mutagenesis and electron microscopy analysis of insect cells or chicken cells overexpressing RSV Gag, we defined the SP assembly domain to include the last 8 residues of CA, all 12 residues of SP, and the first 4 residues of NC. Five- or two-amino acid glycine-rich insertions or substitutions in this critical region uniformly resulted in the budding of abnormal, long tubular particles. The equivalent SP1-containing HIV-1 Gag sequence was unable to functionally replace the RSV sequence in supporting normal RSV spherical assembly. According to secondary structure predictions, RSV and HIV-1 SP/SP1 and adjoining residues may form an alpha helix, and what is likely the functionally equivalent sequence in murine leukemia virus Gag has been inferred by mutational analysis to form an amphipathic alpha helix. However, our alanine insertion mutagenesis did not provide evidence for an amphipathic helix in RSV Gag. Taken together, these results define a short assembly domain between the folded portions of CA and NC, which is essential for formation of the immature Gag shell. PMID:18448521

  6. Surface x-ray-diffraction study and quantum well analysis of the growth and atomic-layer structure of ultrathin Pb/Si(111) films

    SciTech Connect

    Czoschke, P.; Basile, L.; Chiang, T.-C.; Hong, Hawoong

    2005-07-15

    We present surface x-ray-diffraction results from Pb films grown on pretreated Si(111) substrates at 110 K. Time-resolved data show that the films follow a metastable layer-by-layer growth mode. The resulting film roughness is small, allowing for a thickness-dependent study of the film layer structure and its distortion (strain) relative to the bulk. The strain arises as a result of quantum confinement of the electrons in the film, which leads to charge distortions similar to Friedel oscillations. The charge distortions in turn lead to lattice distortions, for which two models are derived based on a free-electron gas confined to a quantum well. Extended x-ray-reflectivity data show evidence of quasibilayer distortions in the film, which are well described by the free-electron models. Oscillations in the relaxations of the Pb layers closest to the film boundaries as a function of thickness are also observed. Calculations of the net expansion or contraction of the films as a function of thickness are made that also exhibit quasibilayer variations and are consistent with the results of previous studies.

  7. PtSi/Si LWIR Detectors Made With p+ Doping Spikes

    NASA Technical Reports Server (NTRS)

    Lin, True-Lon; Park, Jin S.; George, Thomas; Fathauer, Robert W.; Jones, Eric W.; Maserjian, Joseph

    1996-01-01

    PtSi/Si Schottky-barrier devices detecting long-wavelength infrared (LWIR) photons demonstrated. Essential feature of one of these devices is p+ "doping spike"; layer of Si about 10 Angstrom thick, located at PtSi/Si interface, and doped with electron acceptors (boron atoms) at concentration between 5 x 10(19) and 2 x 10(20) cm(-3). Doping spikes extend cutoff wavelengths of devices to greater values than otherwise possible.

  8. Molecular dynamics study of Si(100)-oxidation: SiO and Si emissions from Si/SiO{sub 2} interfaces and their incorporation into SiO{sub 2}

    SciTech Connect

    Takahashi, Norihiko; Yamasaki, Takahiro; Kaneta, Chioko

    2014-06-14

    Dynamics of Si(100)-oxidation processes at the Si/SiO{sub 2} interface and in the SiO{sub 2} region are investigated focusing on SiO and Si emissions from the interface and the following incorporation into the SiO{sub 2} and/or substrate. Classical molecular dynamics (MD) simulations with variable charge interatomic potentials are performed to clarify these atomic processes. By incorporating oxygen atoms, two-folded Si atoms are formed after structural relaxation at the interface and are emitted as SiO molecules into SiO{sub 2}. The energy barrier of the SiO emission is estimated to be 1.20 eV on the basis of the enthalpy change in an MD simulation. The emitted SiO molecule is incorporated into the SiO{sub 2} network through a Si-O rebonding process with generating an oxygen vacancy. The energy barrier of the SiO incorporation is estimated to be 0.79–0.81 eV. The elementary process of oxygen vacancy diffusion leading to the complete SiO incorporation is also simulated, and the energy barriers are found to be relatively small, 0.71–0.79 eV. The energy changes of Si emissions into the substrate and SiO{sub 2} are estimated to be 2.97–7.81 eV, which are larger than the energy barrier of the SiO emission. This result suggests that, at the ideally flat Si/SiO{sub 2} interface, the SiO emission into the SiO{sub 2} region occurs prior to the Si emission, which is consistent with previous theoretical and experimental studies. The above mentioned typical atomic processes are successfully extracted from some (or one) of MD simulations among many trials in which a statistical procedure is partly employed. Our results give a unified understanding of Si oxidation processes from an atomistic point of view.

  9. Revealing heterogeneous nucleation of primary Si and eutectic Si by AlP in hypereutectic Al-Si alloys.

    PubMed

    Li, Jiehua; Hage, Fredrik S; Liu, Xiangfa; Ramasse, Quentin; Schumacher, Peter

    2016-04-28

    The heterogeneous nucleation of primary Si and eutectic Si can be attributed to the presence of AlP. Although P, in the form of AlP particles, is usually observed in the centre of primary Si, there is still a lack of detailed investigations on the distribution of P within primary Si and eutectic Si in hypereutectic Al-Si alloys at the atomic scale. Here, we report an atomic-scale experimental investigation on the distribution of P in hypereutectic Al-Si alloys. P, in the form of AlP particles, was observed in the centre of primary Si. However, no significant amount of P was detected within primary Si, eutectic Si and the Al matrix. Instead, P was observed at the interface between the Al matrix and eutectic Si, strongly indicating that P, in the form of AlP particles (or AlP 'patch' dependent on the P concentration), may have nucleated on the surface of the Al matrix and thereby enhanced the heterogeneous nucleation of eutectic Si. The present investigation reveals some novel insights into heterogeneous nucleation of primary Si and eutectic Si by AlP in hypereutectic Al-Si alloys and can be used to further develop heterogeneous nucleation mechanisms based on adsorption.

  10. Revealing heterogeneous nucleation of primary Si and eutectic Si by AlP in hypereutectic Al-Si alloys.

    PubMed

    Li, Jiehua; Hage, Fredrik S; Liu, Xiangfa; Ramasse, Quentin; Schumacher, Peter

    2016-01-01

    The heterogeneous nucleation of primary Si and eutectic Si can be attributed to the presence of AlP. Although P, in the form of AlP particles, is usually observed in the centre of primary Si, there is still a lack of detailed investigations on the distribution of P within primary Si and eutectic Si in hypereutectic Al-Si alloys at the atomic scale. Here, we report an atomic-scale experimental investigation on the distribution of P in hypereutectic Al-Si alloys. P, in the form of AlP particles, was observed in the centre of primary Si. However, no significant amount of P was detected within primary Si, eutectic Si and the Al matrix. Instead, P was observed at the interface between the Al matrix and eutectic Si, strongly indicating that P, in the form of AlP particles (or AlP 'patch' dependent on the P concentration), may have nucleated on the surface of the Al matrix and thereby enhanced the heterogeneous nucleation of eutectic Si. The present investigation reveals some novel insights into heterogeneous nucleation of primary Si and eutectic Si by AlP in hypereutectic Al-Si alloys and can be used to further develop heterogeneous nucleation mechanisms based on adsorption. PMID:27120994

  11. Revealing heterogeneous nucleation of primary Si and eutectic Si by AlP in hypereutectic Al-Si alloys

    PubMed Central

    Li, Jiehua; Hage, Fredrik S.; Liu, Xiangfa; Ramasse, Quentin; Schumacher, Peter

    2016-01-01

    The heterogeneous nucleation of primary Si and eutectic Si can be attributed to the presence of AlP. Although P, in the form of AlP particles, is usually observed in the centre of primary Si, there is still a lack of detailed investigations on the distribution of P within primary Si and eutectic Si in hypereutectic Al-Si alloys at the atomic scale. Here, we report an atomic-scale experimental investigation on the distribution of P in hypereutectic Al-Si alloys. P, in the form of AlP particles, was observed in the centre of primary Si. However, no significant amount of P was detected within primary Si, eutectic Si and the Al matrix. Instead, P was observed at the interface between the Al matrix and eutectic Si, strongly indicating that P, in the form of AlP particles (or AlP ‘patch’ dependent on the P concentration), may have nucleated on the surface of the Al matrix and thereby enhanced the heterogeneous nucleation of eutectic Si. The present investigation reveals some novel insights into heterogeneous nucleation of primary Si and eutectic Si by AlP in hypereutectic Al-Si alloys and can be used to further develop heterogeneous nucleation mechanisms based on adsorption. PMID:27120994

  12. Effect of the energy of recoil atoms on conductivity compensation in moderately doped n-Si and n-SiC under irradiation with MeV electrons and protons

    NASA Astrophysics Data System (ADS)

    Kozlovski, V. V.; Lebedev, A. A.; Emtsev, V. V.; Oganesyan, G. A.

    2016-10-01

    Processes of radiation defect formation and conductivity compensation in silicon and silicon carbide irradiated with 0.9 MeV electrons are considered in comparison with the electron irradiation at higher energies. The experimental values of the carrier removal rate at the electron energy of 0.9 MeV are nearly an order of magnitude smaller than the similar values of the parameter for higher energy electrons (6-9 MeV). At the same time, the formation cross-section of primary radiation defects (Frenkel pairs, FPs) is nearly energy-independent in this range. It is assumed that these differences are due to the influence exerted by the energy of primary knocked-on atoms (PKAs). As the PKA energy increases, the average distance between the genetically related FPs grows and, as a consequence, the fraction of FPs unrecombined under irradiation becomes larger. The FP recombination radius is estimated (∼1.1 nm), which makes it possible to ascertain the charge state of the recombining components. Second, the increase in the PKA energy enables formation of new, more complex secondary radiation defects. At electron energies exceeding 15 MeV, the average PKA energies are closer to the values obtained under irradiation with 1 MeV protons, compared with an electron irradiation at the same energy. As for the radiation-induced defect formation, the irradiation of silicon with MeV protons can be, in principle, regarded as a superposition of the irradiation with 1 MeV electrons and that with silicon ions having energy of ∼1 keV, with the "source" of silicon ions generating these ions uniformly across the sample thickness.

  13. Aperture-time of oxygen-precursor for minimum silicon incorporation into the interface-layer in atomic layer deposition-grown HfO{sub 2}/Si nanofilms

    SciTech Connect

    Mani-Gonzalez, Pierre Giovanni; Vazquez-Lepe, Milton Oswaldo; Herrera-Gomez, Alberto

    2015-01-15

    Hafnium oxide nanofilms were grown with atomic layer deposition on H-terminated Si (001) wafers employing tetrakis dimethyl amino hafnium (TDMA-Hf) and water as precursors. While the number of cycles (30) and the aperture-time for TDMA-Hf (0.08 s) were kept constant, the aperture-time (τ{sub H{sub 2O}}) for the oxidant-agent (H{sub 2}O) was varied from 0 to 0.10 s. The structure of the films was characterized with robust analysis employing angle-resolved x-ray photoelectron spectroscopy. In addition to a ∼1 nm hafnium oxide layer, a hafnium silicate interface layer, also ∼1 nm thick, is formed for τ{sub H{sub 2O}} > 0. The incorporation degree of silicon into the interface layer (i.e., the value of 1 − x in Hf{sub x}Si{sub 1−x}O{sub y}) shows a minimum of 0.32 for τ{sub H{sub 2O}} = 0.04 s. By employing the simultaneous method during peak-fitting analysis, it was possible to clearly resolve the contribution from the silicate and from oxide to the O 1s spectra, allowing for the assessment of the oxygen composition of each layer as a function of oxidant aperture time. The uncertainties of the peak areas and on the thickness and composition of the layers were calculated employing a rigorous approach.

  14. Reactions of Hydrogen with Si-SiO2 Interfaces

    NASA Astrophysics Data System (ADS)

    Rashkeev, S. N.; Pantelides, S. T.; Buczko, R.; Fleetwood, D. M.; Schrimpf, R. D.

    2001-03-01

    Two contrasting behaviors have been observed for H in Si-SiO2 structures: a) Radiation experiments established that H^+ released in SiO2 migrates to the Si-SiO2 interface where it induces new defects; b) For oxides exposed first to high-temperature annealing and then to molecular hydrogen, mobile positive charge believed to be H^+ can be cycled to and from the interface by reversing the oxide electric field. We report first-principles calculations that identify atomic-scale mechanisms for the two types of behavior and the conditions that are necessary for each. Si-Si bonds on the oxide side, i.e., ``suboxide bonds'', can trap H^+ in deep wells with asymmetric barrier (1.5 eV on the Si side, 1 eV on the SiO2 side). In radiation experiments these centers can act as fixed positive charge. In the mobile-positive-charge experiments, the protons can be cycled between opposite Si-SiO2 interfaces if the density of suboxide bonds is high. This work was supported in part by AFOSR Grant F-49620-99-1-0289.

  15. Deposition temperature dependence of material and Si surface passivation properties of O{sub 3}-based atomic layer deposited Al{sub 2}O{sub 3}-based films and stacks

    SciTech Connect

    Bordihn, Stefan; Mertens, Verena; Müller, Jörg W.; Kessels, W. M. M.

    2014-01-15

    The material composition and the Si surface passivation of aluminum oxide (Al{sub 2}O{sub 3}) films prepared by atomic layer deposition using Al(CH{sub 3}){sub 3} and O{sub 3} as precursors were investigated for deposition temperatures (T{sub Dep}) between 200 °C and 500 °C. The growth per cycle decreased with increasing deposition temperature due to a lower Al deposition rate. In contrast the material composition was hardly affected except for the hydrogen concentration, which decreased from [H] = 3 at. % at 200 °C to [H] < 0.5 at. % at 400 °C and 500 °C. The surface passivation performance was investigated after annealing at 300 °C–450 °C and also after firing steps in the typical temperature range of 800 °C–925 °C. A similar high level of the surface passivation performance, i.e., surface recombination velocity values <10 cm/s, was obtained after annealing and firing. Investigations of Al{sub 2}O{sub 3}/SiN{sub x} stacks complemented the work and revealed similar levels of surface passivation as single-layer Al{sub 2}O{sub 3} films, both for the chemical and field-effect passivation. The fixed charge density in the Al{sub 2}O{sub 3}/SiN{sub x} stacks, reflecting the field-effect passivation, was reduced by one order of magnitude from 3·10{sup 12} cm{sup −2} to 3·10{sup 11} cm{sup −2} when T{sub Dep} was increased from 300 °C to 500 °C. The level of the chemical passivation changed as well, but the total level of the surface passivation was hardly affected by the value of T{sub Dep}. When firing films prepared at of low T{sub Dep}, blistering of the films occurred and this strongly reduced the surface passivation. These results presented in this work demonstrate that a high level of surface passivation can be achieved for Al{sub 2}O{sub 3}-based films and stacks over a wide range of conditions when the combination of deposition temperature and annealing or firing temperature is carefully chosen.

  16. ZrSi formation at ZrN/Si interface induced by ballistic and ionizing radiations

    NASA Astrophysics Data System (ADS)

    Lu, Fengyuan; Lang, Maik; Huang, Mengbing; Namavar, Fereydoon; Trautmann, Christina; Ewing, Rodney C.; Lian, Jie

    2012-09-01

    Zirconium nitride films were deposited on Si substrates by an ion beam assisted deposition (IBAD) approach. The response of nanocrystalline ZrN/Si films upon intense ion irradiations was investigated with the focus on new phase formation. Zirconium silicide (ZrSi) forms at the ZrN/Si interface under intense irradiations of 300 keV Ne+ and 1 MeV Kr2+ in the elastic stopping regime. The strong ballistic effects may cause atom mixing at the ZrN/Si interface, leading to the precipitation of ZrSi. Interface mixing and the formation of ZrSi also occur with swift heavy ion irradiation (1.465 GeV Xe). Thermal spikes in the nano-scale latent tracks and transient high temperature may lead to the atom mixing across the ZrN/Si interface and subsequent ZrSi formation following thermal spikes.

  17. Ab initio and kinetic Monte Carlo study of lithium diffusion in LiSi, Li12Si7, Li13Si5 and Li15Si4

    NASA Astrophysics Data System (ADS)

    Moon, Janghyuk; Lee, Byeongchan; Cho, Maenghyo; Cho, Kyeongjae

    2016-10-01

    The kinetics of lithium atoms in various Li-Si binary compounds are investigated using density functional theory calculations and kinetic Monte Carlo calculations. The values of the Li migration energy barriers are identified by NEB calculations with vacancy-mediated, interstitial and exchange migration mechanisms in crystalline LiSi, Li12Si7, Li13Si4, and Li15Si4. A comparison of these NEB results shows that the vacancy-mediated Li migration is identified as the dominant diffusion mechanisms in Li-Si compounds. The diffusion coefficients of Li in Li-Si compounds at room temperature are determined by KMC simulation. From the KMC results, the recalculated migration energy barriers in LiSi, Li12Si7, Li13Si4, and Li15Si4 correspond to 0.306, 0.301, 0.367 and 0.320 eV, respectively. Compared to the Li migration energy barrier of 0.6 eV in crystalline Si, the drastic reduction in the Li migration energy barriers in the lithiated silicon indicates that the initial lithiation of the Si anode is the rate-limiting step. Furthermore, it is also found that Si migration is possible in Li-rich configurations. On the basis of these findings, the underlying mechanisms of kinetics on the atomic scale details are elucidated.

  18. Direct observation of a long-lived single-atom catalyst chiseling atomic structures in graphene.

    PubMed

    Wang, Wei Li; Santos, Elton J G; Jiang, Bin; Cubuk, Ekin Dogus; Ophus, Colin; Centeno, Alba; Pesquera, Amaia; Zurutuza, Amaia; Ciston, Jim; Westervelt, Robert; Kaxiras, Efthimios

    2014-02-12

    Fabricating stable functional devices at the atomic scale is an ultimate goal of nanotechnology. In biological processes, such high-precision operations are accomplished by enzymes. A counterpart molecular catalyst that binds to a solid-state substrate would be highly desirable. Here, we report the direct observation of single Si adatoms catalyzing the dissociation of carbon atoms from graphene in an aberration-corrected high-resolution transmission electron microscope (HRTEM). The single Si atom provides a catalytic wedge for energetic electrons to chisel off the graphene lattice, atom by atom, while the Si atom itself is not consumed. The products of the chiseling process are atomic-scale features including graphene pores and clean edges. Our experimental observations and first-principles calculations demonstrated the dynamics, stability, and selectivity of such a single-atom chisel, which opens up the possibility of fabricating certain stable molecular devices by precise modification of materials at the atomic scale.

  19. Highly conducting, transparent, and flexible indium oxide thin film prepared by atomic layer deposition using a new liquid precursor Et2InN(SiMe3)2.

    PubMed

    Maeng, Wan Joo; Choi, Dong-Won; Chung, Kwun-Bum; Koh, Wonyong; Kim, Gi-Yeop; Choi, Si-Young; Park, Jin-Seong

    2014-10-22

    Highly conductive indium oxide films, electrically more conductive than commercial sputtered indium tin oxide films films, were deposited using a new liquid precursor Et2InN(SiMe3)2 and H2O by atomic layer deposition (ALD) at 225-250 °C. Film resistivity can be as low as 2.3 × 10(-4)-5.16 × 10(-5) Ω·cm (when deposited at 225-250 °C). Optical transparency of >80% at wavelengths of 400-700 nm was obtained for all the deposited films. A self-limiting ALD growth mode was found 0.7 Å/cycle at 175-250 °C. X-ray photoelectron spectroscopy depth profile analysis showed pure indium oxide thin film without carbon or any other impurity. The physical and chemical properties were systematically analyzed by transmission electron microscopy, electron energy loss spectroscopy, X-ray diffraction, optical spectrometer, and hall measurement; it was found that the enhanced electrical conductivity is attributed to the oxygen deficient InOx phases.

  20. Highly conducting, transparent, and flexible indium oxide thin film prepared by atomic layer deposition using a new liquid precursor Et2InN(SiMe3)2.

    PubMed

    Maeng, Wan Joo; Choi, Dong-Won; Chung, Kwun-Bum; Koh, Wonyong; Kim, Gi-Yeop; Choi, Si-Young; Park, Jin-Seong

    2014-10-22

    Highly conductive indium oxide films, electrically more conductive than commercial sputtered indium tin oxide films films, were deposited using a new liquid precursor Et2InN(SiMe3)2 and H2O by atomic layer deposition (ALD) at 225-250 °C. Film resistivity can be as low as 2.3 × 10(-4)-5.16 × 10(-5) Ω·cm (when deposited at 225-250 °C). Optical transparency of >80% at wavelengths of 400-700 nm was obtained for all the deposited films. A self-limiting ALD growth mode was found 0.7 Å/cycle at 175-250 °C. X-ray photoelectron spectroscopy depth profile analysis showed pure indium oxide thin film without carbon or any other impurity. The physical and chemical properties were systematically analyzed by transmission electron microscopy, electron energy loss spectroscopy, X-ray diffraction, optical spectrometer, and hall measurement; it was found that the enhanced electrical conductivity is attributed to the oxygen deficient InOx phases. PMID:25259752

  1. Determination of trace metal ions via on-line separation and preconcentration by means of chelating Sepharose beads in a sequential injection lab-on-valve (SI-LOV) system coupled to electrothermal atomic absorption spectrometric detection.

    PubMed

    Long, Xiangbao; Hansen, Elo Harald; Miró, Manuel

    2005-06-15

    The analytical performance of an on-line sequential injection lab-on-valve (SI-LOV) system using chelating Sepharose beads as sorbent material for the determination of ultra-trace levels of Cd(II), Pb(II) and Ni(II) by electrothermal atomic absorption spectrometry (ETAAS) is described and discussed. The samples are adjusted to pH 5.0 on-line in the system for optimum operation. The target ions are adsorbed by chelation on the surface of the beads, contained in a 20mul microcolumn within the LOV, and following elution by 50mul 2M nitric acid, the eluate is, as sandwiched by air segments, introduced into the ETAAS. Based on the consumption of 1.8ml sample solution, retention efficiencies of 95, 75 and 90%, enrichment factors of 34, 27 and 32, and determination limits of 0.001, 0.07 and 0.02mugl(-1) were obtained for Cd(II), Pb(II) and Ni(II), respectively. The beads can be used repeatedly for at least 20 times without decrease of performance, yet can be replaced at will if the circumstances should so dictate. The optimized procedural parameters showed that 12 samples per hour could be prepared and successfully analyzed. The results obtained for three standard reference materials agreed very well with the certified values.

  2. Location and Electronic Nature of Phosphorus in the Si Nanocrystal--SiO2 System.

    PubMed

    König, Dirk; Gutsch, Sebastian; Gnaser, Hubert; Wahl, Michael; Kopnarski, Michael; Göttlicher, Jörg; Steininger, Ralph; Zacharias, Margit; Hiller, Daniel

    2015-01-01

    Up to now, no consensus exists about the electronic nature of phosphorus (P) as donor for SiO2-embedded silicon nanocrystals (SiNCs). Here, we report on hybrid density functional theory (h-DFT) calculations of P in the SiNC/SiO2 system matching our experimental findings. Relevant P configurations within SiNCs, at SiNC surfaces, within the sub-oxide interface shell and in the SiO2 matrix were evaluated. Atom probe tomography (APT) and its statistical evaluation provide detailed spatial P distributions. For the first time, we obtain ionisation states of P atoms in the SiNC/SiO2 system at room temperature using X-ray absorption near edge structure (XANES) spectroscopy, eliminating structural artefacts due to sputtering as occurring in XPS. K energies of P in SiO2 and SiNC/SiO2 superlattices (SLs) were calibrated with non-degenerate P-doped Si wafers. results confirm measured core level energies, connecting and explaining XANES spectra with h-DFT electronic structures. While P can diffuse into SiNCs and predominantly resides on interstitial sites, its ionization probability is extremely low, rendering P unsuitable for introducing electrons into SiNCs embedded in SiO2. Increased sample conductivity and photoluminescence (PL) quenching previously assigned to ionized P donors originate from deep defect levels due to P. PMID:25997696

  3. Location and Electronic Nature of Phosphorus in the Si Nanocrystal - SiO2 System

    NASA Astrophysics Data System (ADS)

    König, Dirk; Gutsch, Sebastian; Gnaser, Hubert; Wahl, Michael; Kopnarski, Michael; Göttlicher, Jörg; Steininger, Ralph; Zacharias, Margit; Hiller, Daniel

    2015-05-01

    Up to now, no consensus exists about the electronic nature of phosphorus (P) as donor for SiO2-embedded silicon nanocrystals (SiNCs). Here, we report on hybrid density functional theory (h-DFT) calculations of P in the SiNC/SiO2 system matching our experimental findings. Relevant P configurations within SiNCs, at SiNC surfaces, within the sub-oxide interface shell and in the SiO2 matrix were evaluated. Atom probe tomography (APT) and its statistical evaluation provide detailed spatial P distributions. For the first time, we obtain ionisation states of P atoms in the SiNC/SiO2 system at room temperature using X-ray absorption near edge structure (XANES) spectroscopy, eliminating structural artefacts due to sputtering as occurring in XPS. K energies of P in SiO2 and SiNC/SiO2 superlattices (SLs) were calibrated with non-degenerate P-doped Si wafers. results confirm measured core level energies, connecting and explaining XANES spectra with h-DFT electronic structures. While P can diffuse into SiNCs and predominantly resides on interstitial sites, its ionization probability is extremely low, rendering P unsuitable for introducing electrons into SiNCs embedded in SiO2. Increased sample conductivity and photoluminescence (PL) quenching previously assigned to ionized P donors originate from deep defect levels due to P.

  4. Effect of postdeposition annealing on the electrical properties of β-Ga{sub 2}O{sub 3} thin films grown on p-Si by plasma-enhanced atomic layer deposition

    SciTech Connect

    Altuntas, Halit; Donmez, Inci; Ozgit-Akgun, Cagla; Biyikli, Necmi

    2014-07-01

    Ga{sub 2}O{sub 3} dielectric thin films were deposited on (111)-oriented p-type silicon wafers by plasma-enhanced atomic layer deposition using trimethylgallium and oxygen plasma. Structural analysis of the Ga{sub 2}O{sub 3} thin films was carried out using grazing-incidence x-ray diffraction. As-deposited films were amorphous. Upon postdeposition annealing at 700, 800, and 900 °C for 30 min under N{sub 2} ambient, films crystallized into β-form monoclinic structure. Electrical properties of the β-Ga{sub 2}O{sub 3} thin films were then investigated by fabricating and characterizing Al/β-Ga{sub 2}O{sub 3}/p-Si metal–oxide-semiconductor capacitors. The effect of postdeposition annealing on the leakage current densities, leakage current conduction mechanisms, dielectric constants, flat-band voltages, reverse breakdown voltages, threshold voltages, and effective oxide charges of the capacitors were presented. The effective oxide charges (Q{sub eff}) were calculated from the capacitance–voltage (C-V) curves using the flat-band voltage shift and were found as 2.6 × 10{sup 12}, 1.9 × 10{sup 12}, and 2.5 × 10{sup 12} cm{sup −2} for samples annealed at 700, 800, and 900 °C, respectively. Effective dielectric constants of the films decreased with increasing annealing temperature. This situation was attributed to the formation of an interfacial SiO{sub 2} layer during annealing process. Leakage mechanisms in the regions where current increases gradually with voltage were well fitted by the Schottky emission model for films annealed at 700 and 900 °C, and by the Frenkel–Poole emission model for film annealed at 800 °C. Leakage current density was found to improve with annealing temperature. β-Ga{sub 2}O{sub 3} thin film annealed at 800 °C exhibited the highest reverse breakdown field value.

  5. Atomic Chain Electronics

    NASA Technical Reports Server (NTRS)

    Yamada, Toshishige; Saini, Subhash (Technical Monitor)

    1998-01-01

    Adatom chains, precise structures artificially created on an atomically regulated surface, are the smallest possible candidates for future nanoelectronics. Since all the devices are created by combining adatom chains precisely prepared with atomic precision, device characteristics are predictable, and free from deviations due to accidental structural defects. In this atomic dimension, however, an analogy to the current semiconductor devices may not work. For example, Si structures are not always semiconducting. Adatom states do not always localize at the substrate surface when adatoms form chemical bonds to the substrate atoms. Transport properties are often determined for the entire system of the chain and electrodes, and not for chains only. These fundamental issues are discussed, which will be useful for future device considerations.

  6. Ionic S(N)i-Si Nucleophilic Substitution in N-Methylaniline-Induced Si-Si Bond Cleavages of Si2Cl6.

    PubMed

    Zhang, Jie; Xie, Ju; Lee, Myong Euy; Zhang, Lin; Zuo, Yujing; Feng, Shengyu

    2016-03-24

    N-Methylaniline-induced Si-Si bond cleavage of Si2Cl6 has been theoretically studied. All calculations were performed by using DFT at the MPWB1K/6-311++G(3df,2p)//MPWB1K/6-31+G(d,p) levels. An ionic SN i-Si nucleophilic substitution mechanism, which is a newly found nucleophilic substitution in silicon-containing compounds, is proposed in the N-methylaniline-induced Si-Si bond cleavage in Si2Cl6. Unlike general S(N)i-Si nucleophilic substitutions that go through a pentacoordinated silicon transition state, ionic nucleophilic substitution goes through a tetracoordinated silicon transition state, in which the Si-Si bond is broken and siliconium ions are formed. Special cleavage of the Si-Si bond is presumably due to the good bonding strength between Si and N atoms, which leads to polarization of the Si-Si bond and eventually to heterolytic cleavage. Calculation results show that, in excess N-methylaniline, the final products of the reaction, including (NMePh)(3-n) SiHCl(n) (n=0-2) and (NMePh)(4-n) SiCl(n) (n=2-3), are the Si-Si cleavage products of Si2Cl6 and the corresponding amination products of the former. The ionic S(N)i-Si nucleophilic substitution mechanism can also be employed to describe the amination of chlorosilane by N-methylaniline. The suggested mechanisms are consistent with experimental data.

  7. Mechanics of patterned helical Si springs on Si substrate.

    PubMed

    Liu, D L; Ye, D X; Khan, F; Tang, F; Lim, B K; Picu, R C; Wang, G C; Lu, T M

    2003-12-01

    The elastic response, including the spring constant, of individual Si helical-shape submicron springs, was measured using a tip-cantilever assembly attached to a conventional atomic force microscope. The isolated, four-turn Si springs were fabricated using oblique angle deposition with substrate rotation, also known as the glancing angle deposition, on a templated Si substrate. The response of the structures was modeled using finite elements, and it was shown that the conventional formulae for the spring constant required modifications before they could be used for the loading scheme used in the present experiment.

  8. Theoretical Study of Pd11 Si6 Nanosheet Compounds Including Seven-Coordinated Si Species and Its Ge Analogues.

    PubMed

    Chen, Yue; Sunada, Yusuke; Nagashima, Hideo; Sakaki, Shigeyoshi

    2016-01-18

    Nanosheet compounds Pd11 (SiiPr)2 (SiiPr2 )4 (CNtBu)10 (1) and Pd11 (SiiPr)2 (SiiPr2 )4 (CNMes)10 (2), containing two Pd7 (SiiPr)(SiiPr2 )2 (CNR)4 plates (R=tBu or Mes) connected with three common Pd atoms, were investigated with DFT method. All Pd atoms are somewhat positively charged and the electron density is accumulated between the Pd and Si atoms, indicating that a charge transfer (CT) occurs from the Pd to the Si atoms of the SiMe2 and SiMe groups. Negative regions of the Laplacian of the electron density were found between the Pd and Si atoms. A model of a seven-coordinated Si species, that is, Pd5 (Pd-SiMe), is predicted to be a stable pentagonal bipyramidal molecule. Five Pd atoms in the equatorial plane form bonding overlaps with two 3p orbitals of the Si atom. This is a new type of hypervalency. The Ge analogues have geometry and an electronic structure similar to those of the Si compounds. But their formation energies are smaller than those of the Si analogues. The use of the element Si is crucial to synthesize these nanoplate compounds.

  9. Structures and relative stability of medium- and large-sized silicon clusters. VI. Fullerene cage motifs for low-lying clusters Si39, Si40, Si50, Si60, Si70, and Si80

    NASA Astrophysics Data System (ADS)

    Yoo, Soohaeng; Shao, N.; Zeng, X. C.

    2008-03-01

    We performed a constrained search, combined with density-functional theory optimization, of low-energy geometric structures of silicon clusters Si39, Si40, Si50, Si60, Si70, and Si80. We used fullerene cages as structural motifs to construct initial configurations of endohedral fullerene structures. For Si39, we examined six endohedral fullerene structures using all six homolog C34 fullerene isomers as cage motifs. We found that the Si39 constructed based on the C34(Cs:2) cage motif results in a new leading candidate for the lowest-energy structure whose energy is appreciably lower than that of the previously reported leading candidate obtained based on unbiased searches (combined with tight-binding optimization). The C34(Cs:2) cage motif also leads to a new candidate for the lowest-energy structure of Si40 whose energy is notably lower than that of the previously reported leading candidate with outer cage homolog to the C34(C1:1). Low-lying structures of larger silicon clusters Si50 and Si60 are also obtained on the basis of preconstructed endohedral fullerene structures. For Si50, Si60, and Si80, the obtained low-energy structures are all notably lower in energy than the lowest-energy silicon structures obtained based on an unbiased search with the empirical Stillinger-Weber potential of silicon. Additionally, we found that the binding energy per atom (or cohesive energy) increases typically >10meV with addition of every ten Si atoms. This result may be used as an empirical criterion (or the minimal requirement) to identify low-lying silicon clusters with size larger than Si50.

  10. Structures and relative stability of medium- and large-sized silicon clusters. VI. Fullerene cage motifs for low-lying clusters Si(39), Si(40), Si(50), Si(60), Si(70), and Si(80).

    PubMed

    Yoo, Soohaeng; Shao, N; Zeng, X C

    2008-03-14

    We performed a constrained search, combined with density-functional theory optimization, of low-energy geometric structures of silicon clusters Si(39), Si(40), Si(50), Si(60), Si(70), and Si(80). We used fullerene cages as structural motifs to construct initial configurations of endohedral fullerene structures. For Si(39), we examined six endohedral fullerene structures using all six homolog C(34) fullerene isomers as cage motifs. We found that the Si(39) constructed based on the C(34)(C(s):2) cage motif results in a new leading candidate for the lowest-energy structure whose energy is appreciably lower than that of the previously reported leading candidate obtained based on unbiased searches (combined with tight-binding optimization). The C(34)(C(s):2) cage motif also leads to a new candidate for the lowest-energy structure of Si(40) whose energy is notably lower than that of the previously reported leading candidate with outer cage homolog to the C(34)(C(1):1). Low-lying structures of larger silicon clusters Si(50) and Si(60) are also obtained on the basis of preconstructed endohedral fullerene structures. For Si(50), Si(60), and Si(80), the obtained low-energy structures are all notably lower in energy than the lowest-energy silicon structures obtained based on an unbiased search with the empirical Stillinger-Weber potential of silicon. Additionally, we found that the binding energy per atom (or cohesive energy) increases typically >10 meV with addition of every ten Si atoms. This result may be used as an empirical criterion (or the minimal requirement) to identify low-lying silicon clusters with size larger than Si(50).

  11. Interfacing ultracold atoms and mechanical oscillators on an atom chip

    NASA Astrophysics Data System (ADS)

    Treutlein, Philipp

    2010-03-01

    Ultracold atoms can be trapped and coherently manipulated close to a chip surface using atom chip technology. This opens the exciting possibility of studying interactions between atoms and on-chip solid-state systems such as micro- and nanostructured mechanical oscillators. One goal is to form hybrid quantum systems, in which atoms are used to read out, cool, and coherently manipulate the oscillators' state. In our work, we investigate different coupling mechanisms between ultracold atoms and mechanical oscillators. In a first experiment, we use atom-surface forces to couple the vibrations of a mechanical cantilever to the motion of a Bose-Einstein condensate in a magnetic microtrap on an atom chip. The atoms are trapped at about one micrometer distance from the cantilever surface. We make use of the coupling to read out the cantilever vibrations with the atoms and observe resonant coupling to several well-resolved mechanical modes of the condensate. In a second experiment, we investigate coupling via a 1D optical lattice that is formed by a laser beam retroreflected from a SiN membrane oscillator. The optical lattice serves as a `transfer rod' that couples vibrations of the membrane to the atoms and vice versa. We point out that the strong coupling regime can be reached in coupled atom-oscillator systems by placing both the atoms and the oscillator in a high-finesse optical cavity.

  12. SI Notes.

    ERIC Educational Resources Information Center

    Nelson, Robert A.

    1983-01-01

    Discusses legislation related to SI (International Systems of Units) in the United States. Indicates that although SI metric units have been officially recognized by law in the United States, U.S. Customary Units have never received a statutory basis. (JN)

  13. Synthesis of micro-sized interconnected Si-C composites

    DOEpatents

    Wang, Donghai; Yi, Ran; Dai, Fang

    2016-02-23

    Embodiments provide a method of producing micro-sized Si--C composites or doped Si--C and Si alloy-C with interconnected nanoscle Si and C building blocks through converting commercially available SiO.sub.x (0atoms.

  14. Theory of Si and C Pb Centers on the (111) Interfaces of the β-SiC-SiO2 System.

    NASA Astrophysics Data System (ADS)

    Fowler, W. Beall; Edwards, Arthur H.

    1997-03-01

    We report theoretical calculations on the Si and C Pb centers on the (111) interfaces of the β-SiC-SiO2 system. Our atomic cluster sizes are such that our results apply equally to (0001) 6H and 4H SiC-SiO2 interfaces. Using semiempirical quantum mechanical (MOPAC 6.0)(J. J. P. Stewart, MOPAC 6.0, QCPE 455) (1990). and ab-initio (GAMESS)(M. W. Schmidt et) al., J. Comput. C hem. 14, 1347 (1993). codes, we have calculated equilibrium geometries and have predicted ^29Si and ^14C hyperfine parameters and electrical level positions. We have also used a modified(W. B. Fowler and R. J. El liott, Phys. Rev. B34), 5525 (1986). Haldane-Anderson approach to estimate level positions and defect charge s. Compared with the Pb center on the (111) Si-SiO2 interface, we predict greater atomic relaxations for the Si Pb and smaller atomic relaxations for the C P_b. Furthermore, we predict a large increase in hyperfine constants for the Si Pb as compared with that on the Si-SiO2 interface. For the Si P_b, both -/0 and 0/+ levels are predicted to lie in the upper half of the SiC gap; for the C Pb the -/0 level is predicted to lie in the upper half and the 0/+ level in the lower half of the gap.

  15. Transition state geometry in radical hydrogen atom abstraction

    NASA Astrophysics Data System (ADS)

    Denisov, Evgenii T.; Shestakov, Alexander F.; Denisova, Taisa G.

    2012-12-01

    The interatomic distances in the transition states of radical hydrogen atom abstraction reactions X•+HY → XH+Y• determined by quantum chemical calculations are systematized and generalized. It is shown that depending on the reaction centre structure, these reactions can be subdivided into classes with the same X...Y interatomic distance in each class. The transition state geometries found by the methods of intersecting parabolas and intersecting Morse curves are also presented. The X...H...Y fragments are almost linear, the hydrogen atom position being determined by the reaction enthalpy. The effects of triplet repulsion, electronegativities and radii of X and Y atoms, the presence of adjoining π-bonds, and steric effects on the X...Y interatomic distances are analyzed and characterized. The bibliography includes 62 references.

  16. Impact of PAH on biological health parameters of soils of an Indian refinery and adjoining agricultural area--a case study.

    PubMed

    Chaudhary, Priyanka; Singh, Shashi Bala; Chaudhry, Smita; Nain, Lata

    2012-01-01

    The present study is aimed at analysing and comparing different soil enzymes in soil samples of native contaminated sites of a Mathura refinery and adjoining agricultural land. Enzyme activities are considered as indicators of soil quality and changes in biogeochemical function due to management or perturbations. Soil samples were collected from the premises and nearby area of Mathura refinery, India. Biological health parameters (dehydrogenase, aryl esterase, aryl sulphatase, [Formula: see text]-glucosidase, alkaline phosphatase, acid phosphatase, lipase, laccase and catalase activity) were estimated in the soil samples. Among all the samples, sewage sludge soil showed maximum activity of enzymes, microbial biomass carbon and most probable number of polycyclic aromatic hydrocarbon (PAH) degraders in soils spiked with three- to four-ring PAHs at 50 ppm. Available phosphorus, potassium and nitrogen was also exceptionally high in this sample, indicating maximum microbial bioconversion due to presence of nutrients stimulating potent PAH-degrading microorganisms.

  17. Survey and census of hoolock gibbon (Hoolock hoolock) in the Inner-Line Reserve Forest and the adjoining areas of Cachar district, Assam, India.

    PubMed

    Islam, Mofidul; Choudhury, Parthankar; Bhattacharjee, P C

    2013-01-01

    A detailed survey of Hoolock hoolock was carried out in the Inner-Line Reserve Forest and the adjoining areas of Cachar district of southern Assam, India, from July 2010 to December 2011. About 150 km2 of the area was covered. In direct sighting, groups and individuals were counted in 7 localities (39.7 km2). Only 3.96 km2 of the actual forest area were occupied by these gibbons. Nine family groups and a solitary subadult, 33 individuals in all, made up the total count. Of these, adult males and females comprised 54.5% of the population while the subadults, juveniles and infants comprised 27.3, 12.1 and 6.1%, respectively. Each family group's home range was 0.31-0.51 km2. Of the 7 localities, only 1 had more than 1 family group. Habitat destruction and diverse threats to the hoolock gibbon in this area are examined in this paper.

  18. Mapping the crustal thickness in Shillong-Mikir Hills Plateau and its adjoining region of northeastern India using Moho reflected waves

    NASA Astrophysics Data System (ADS)

    Bora, Dipok K.; Baruah, Saurabh

    2012-04-01

    In this study we have tried to detect and collect later phases associated with Moho discontinuity and used them to study the lateral variations of the crustal thickness in Shillong-Mikir Hills Plateau and its adjoining region of northeastern India. We use the inversion algorithm by Nakajima et al. (Nakajima, J., Matsuzawa, T., Hasegawa, A. 2002. Moho depth variation in the central part of northeastern Japan estimated from reflected and converted waves. Physics of the Earth and Planetary Interiors, 130, 31-47), having epicentral distance ranging from 60 km to 150 km. Taking the advantage of high quality broadband data now available in northeast India, we have detected 1607 Moho reflected phases (PmP and SmS) from 300 numbers of shallow earthquake events (depth ⩽ 25 km) in Shillong-Mikir Hills Plateau and its adjoining region. Notably for PmP phase, this could be identified within 0.5-2.3 s after the first P-arrival. In case of SmS phase, the arrival times are observed within 1.0-4.2 s after the first S-arrival. We estimated the crustal thickness in the study area using travel time difference between the later phases (PmP and SmS) and the first P and S arrivals. The results shows that the Moho is thinner beneath the Shillong Plateau about 35-38 km and is the deepest beneath the Brahmaputra valley to the north about 39-41 km, deeper by 4-5 km compared to the Shillong Plateau with simultaneous observation of thinnest crust (˜33 km) in the western part of the Shillong Plateau in the Garo Hills region.

  19. Doping of Semiconducting Atomic Chains

    NASA Technical Reports Server (NTRS)

    Toshishige, Yamada; Kutler, Paul (Technical Monitor)

    1997-01-01

    Due to the rapid progress in atom manipulation technology, atomic chain electronics would not be a dream, where foreign atoms are placed on a substrate to form a chain, and its electronic properties are designed by controlling the lattice constant d. It has been shown theoretically that a Si atomic chain is metallic regardless of d and that a Mg atomic chain is semiconducting or insulating with a band gap modified with d. For electronic applications, it is essential to establish a method to dope a semiconducting chain, which is to control the Fermi energy position without altering the original band structure. If we replace some of the chain atoms with dopant atoms randomly, the electrons will see random potential along the chain and will be localized strongly in space (Anderson localization). However, if we replace periodically, although the electrons can spread over the chain, there will generally appear new bands and band gaps reflecting the new periodicity of dopant atoms. This will change the original band structure significantly. In order to overcome this dilemma, we may place a dopant atom beside the chain at every N lattice periods (N > 1). Because of the periodic arrangement of dopant atoms, we can avoid the unwanted Anderson localization. Moreover, since the dopant atoms do not constitute the chain, the overlap interaction between them is minimized, and the band structure modification can be made smallest. Some tight-binding results will be discussed to demonstrate the present idea.

  20. Dual-Beam Atom Laser Driven by Spinor Dynamics

    NASA Technical Reports Server (NTRS)

    Thompson, Robert; Lundblad, Nathan; Maleki, Lute; Aveline, David

    2007-01-01

    An atom laser now undergoing development simultaneously generates two pulsed beams of correlated Rb-87 atoms. (An atom laser is a source of atoms in beams characterized by coherent matter waves, analogous to a conventional laser, which is a source of coherent light waves.) The pumping mechanism of this atom laser is based on spinor dynamics in a Bose-Einstein condensate. By virtue of the angular-momentum conserving collisions that generate the two beams, the number of atoms in one beam is correlated with the number of atoms in the other beam. Such correlations are intimately linked to entanglement and squeezing in atomic ensembles, and atom lasers like this one could be used in exploring related aspects of Bose-Einstein condensates, and as components of future sensors relying on atom interferometry. In this atom-laser apparatus, a Bose-Einstein condensate of about 2 x 10(exp 6) Rb-87 atoms at a temperature of about 120 micro-K is first formed through all-optical means in a relatively weak singlebeam running-wave dipole trap that has been formed by focusing of a CO2-laser beam. By a technique that is established in the art, the trap is loaded from an ultrahigh-vacuum magnetooptical trap that is, itself, loaded via a cold atomic beam from an upstream two-dimensional magneto-optical trap that resides in a rubidium-vapor cell that is differentially pumped from an adjoining vacuum chamber, wherein are performed scientific observations of the beams ultimately generated by the atom laser.

  1. Molecular dynamics simulation of C/Si ratio effect on the irradiation swelling of β-SiC

    NASA Astrophysics Data System (ADS)

    Li, Yingying; Xiao, Wei; Li, Huailin

    2016-11-01

    The C/Si atom ratio effect on the irradiation swelling of β-SiC is studied using molecular dynamics (MD) simulations. The irradiation swelling decreases with the increase of C/Si ratio under the same irradiation conditions. The carbon cluster is the key issue for the irradiation swelling of non-stoichiometric SiC. The carbon cluster size increases with the increase of C/Si ratio and the number of cluster decreases with the increase of C/Si ratio after irradiation process. An analytical model is established to describe the C/Si ratio effect on irradiation swelling and it fits the MD data well.

  2. [Cp2TiCH2CHMe(SiMe3)]+, an alkyl-titanium complex which (a) exists in equilibrium between a β-agostic and a lower energy γ-agostic isomer and (b) undergoes hydrogen atom exchange between α-, β-, and γ-sites via a combination of conventional β-hydrogen elimination-reinsertion and a nonconventional CH bond activation process which involves proton tunnelling.

    PubMed

    Dunlop-Brière, Alexandre F; Baird, Michael C; Budzelaar, Peter H M

    2013-11-20

    The compound [Cp2Ti(Me)(CD2Cl2)][B(C6F5)4] reacts with trimethylvinylsilane (TMVS) to form the 1,2-insertion product [Cp2TiCH2CHMe(SiMe3)](+) (III), which exists in solution as equilibrating β- and γ-agostic isomers. In addition, while free rotation of the β-methyl group results in a single, averaged γ-H atom resonance at higher temperatures, decoalescence occurs below ~200 K, and the resonance of the γ-agostic hydrogen atom at δ ~ -7.4 is observed. Reaction of [Cp2Ti(CD3)(CD2Cl2)](+) with TMVS results in the formation of [Cp2TiCH2CH(CD3)(SiMe3)](+), which converts, via reversible β-elimination, to an equilibrium mixture of specifically [Cp2TiCH2CH(CD3)(SiMe3)](+) and [Cp2TiCD2CD(CH3)(SiMe3)](+). Complementing this conventional process, exchange spectroscopy experiments show that the β-H atom of [Cp2TiCH2CHMe(SiMe3)](+) undergoes exchange with the three hydrogen atoms of the β-methyl group (β-H/γ-H exchange) but not with the two α-H atoms. This exchange process is completely shut down when [Cp2TiCH2CH(CD3)(SiMe3)](+) is used, suggesting an H/D kinetic isotope effect much larger (apparently >16,000) than the maximum possible for an over-the-barrier process. It is proposed that β-H/γ-H exchange is facilitated by quantum mechanical proton tunnelling in which a hydrogen atom of the 2-methyl group of the alkene-hydride deinsertion product [Cp2TiH{CH2═CMe(SiMe3)}](+) undergoes reversible exchange with the hydride ligand via the allyl dihydrogen species [Cp2TiH2{(η(3)-CH2C(SiMe3)CH2}](+). Complementing these findings, DFT calculations were carried out to obtain energies and NMR parameters for all relevant species and thence to obtain better insight into the agostic preference(s) of complex III and the observed exchange processes. In all cases where comparisons between experimental and calculated data were possible, agreement was excellent. PMID:24147934

  3. Atomic polarizabilities

    SciTech Connect

    Safronova, M. S.; Mitroy, J.; Clark, Charles W.; Kozlov, M. G.

    2015-01-22

    The atomic dipole polarizability governs the first-order response of an atom to an applied electric field. Atomic polarization phenomena impinge upon a number of areas and processes in physics and have been the subject of considerable interest and heightened importance in recent years. In this paper, we will summarize some of the recent applications of atomic polarizability studies. A summary of results for polarizabilities of noble gases, monovalent, and divalent atoms is given. The development of the CI+all-order method that combines configuration interaction and linearized coupled-cluster approaches is discussed.

  4. Crystallization mechanisms and recording characteristics of Si/CuSi bilayer for write-once blu-ray disc

    SciTech Connect

    Ou, Sin-Liang; Kuo, Po-Cheng; Tsai, Tsung-Lin; Chen, Sheng-Chi; Yeh, Chin-Yen; Chang, Han-Feng; Lee, Chao-Te; Chiang, Donyau

    2011-09-19

    The crystallization mechanisms of Si/CuSi bilayer and its recording characteristics for write-once blu-ray disc (BD-R) were investigated. It was found that Cu{sub 3}Si phase appeared during the room temperature sputtered deposition. Then, the Si atoms in CuSi layer segregated and crystallized to cubic Si in Cu{sub 3}Si nucleation sites as the film was annealed at 270 deg. C. After heating to 500 deg. C, the grains size of cubic Si phase grew and the hexagonal Si phase was observed. The dynamic tests show that the Si/CuSi bilayer has great feasibility for 1-4x BD-R with the bottom jitter values below 6.5%.

  5. High Mobility SiGe/Si n-MODFET Structures and Devices on Sapphire Substrates

    NASA Technical Reports Server (NTRS)

    Mueller, Carl; Alterovitz, Samuel; Croke, Edward; Ponchak, George

    2004-01-01

    Si/Ge/Si n-type modulation doped field effect structures and transistors (n-MODFET's) have been fabricated on r-plane sapphire substrates. Mobilities as high as 1380 cm(exp 2)/Vs were measured at room temperature. Excellent carrier confinement was shown by Shubnikov-de Haas measurements. Atomic force microscopy indicated smooth surfaces, with rm's roughness less than 4 nm, similar to the quality of SiGe/Si n-MODFET structures made on Si substrates. Transistors with 2 micron gate lengths and 200 micron gate widths were fabricated and tested.

  6. Effect of Si substrate on interfacial SiO{sub 2} scavenging in HfO{sub 2}/SiO{sub 2}/Si stacks

    SciTech Connect

    Li, Xiuyan Yajima, Takeaki; Nishimura, Tomonori; Nagashio, Kosuke; Toriumi, Akira

    2014-11-03

    The scavenging kinetics of an ultra-thin SiO{sub 2} interface layer (SiO{sub 2}-IL) in an HfO{sub 2}/SiO{sub 2}/Si stack is discussed by focusing on the substrate effect in addition to oxygen diffusion. {sup 18}O tracing experiments demonstrate that the O-atom moves from the SiO{sub 2}-IL to the HfO{sub 2} layer during scavenging. SiO{sub 2}-IL scavenging with various substrates (Si, SiC, and sapphire) has been found to be significantly different, which suggests that the Si in the substrate is also necessary to continuously cause the scavenging. Based on these findings and thermodynamic considerations, a kinetic model where oxygen vacancy (V{sub O}) transferred from the HfO{sub 2} reacts with the SiO{sub 2}, which is in contact with the Si-substrate, is proposed for the SiO{sub 2}-IL scavenging.

  7. Efficient n-type doping of Si nanocrystals embedded in SiO2 by ion beam synthesis

    NASA Astrophysics Data System (ADS)

    Khelifi, Rim; Mathiot, Daniel; Gupta, Raghav; Muller, Dominique; Roussel, Manuel; Duguay, Sébastien

    2013-01-01

    It is shown that co-implantation, with overlapping projected ranges of Si and P or As, followed by a single thermal annealing step is an efficient way to form doped Si nanocrystals (Si-nc's) embedded in SiO2 with diameters of a few nanometers. Atom probe tomography is used to image directly the spatial distribution of the various species at the atomic scale, evidencing that the P and As atoms are efficiently introduced inside the Si nanocrystals. In addition, we report on the influence of the dopant doses on the Si-nc's related photoluminescence as well as on the I(V) characteristics of MOS structures including these Si-nc's.

  8. Using Hydrogen and Chlorine on Si(111) to Store Data

    NASA Technical Reports Server (NTRS)

    Bauschlicher, Charles W., Jr.; Arnold, James O. (Technical Monitor)

    2000-01-01

    The interaction of a pyridine molecule with H and Cl atoms on a Si(111) surface is studied using a cluster model in conjunction with the B3LYP/6-3 1G level of theory. Regardless of the type of the neighboring atoms, the interaction of the pyridine with a hydrogen atom is very different from its interaction a chlorine atom. This system is discussed in terms of our atomic data storage proposal.

  9. Evolution of surface stress during oxygen exposure of clean Si(111), Si(100), and amorphous Si surfaces

    SciTech Connect

    Flötotto, D. Wang, Z. M.; Jeurgens, L. P. H.; Mittemeijer, E. J.

    2014-01-14

    The evolutions of the surface stress of Si(111)-7 × 7, Si(100)-2 × 1, and a-Si surfaces upon oxygen exposure at pO{sub 2} = 1 × 10{sup −4} Pa and room temperature have been investigated in a comparative manner using a specimen-curvature based technique. To this end, a generally applicable, dedicated set of experiments has been devised and performed to deduce and correct for the surface stress change owing to oxygen reaction(s) at the (poorly-defined) back face of the specimen only. On this basis, it could be demonstrated that exposure of clean Si(111)-7 × 7, Si(100)-2 × 1 and a-Si surfaces to pure oxygen gas results in compressive surface stress changes for all three surfaces due to the incorporation of oxygen into Si backbonds. The measured surface stress change decreases with decreasing atomic packing density at the clean Si surfaces, which complies well with the less-densily packed Si surface regions containing more free volume for the accommodation of adsorbed O atoms.

  10. Nanoscale SiC production by ballistic ion beam mixing of C/Si multilayer structures

    NASA Astrophysics Data System (ADS)

    Battistig, G.; Zolnai, Z.; Németh, A.; Panjan, P.; Menyhárd, M.

    2016-05-01

    The ion beam-induced mixing process using Ar+, Ga+, and Xe+ ion irradiation has been used to form SiC rich layers on the nanometer scale at the interfaces of C/Si/C/Si/C multilayer structures. The SiC depth distributions were determined by Auger electron spectroscopy (AES) depth profiling and were compared to the results of analytical models developed for ballistic ion mixing and local thermal spike induced mixing. In addition, the measured SiC depth distributions were correlated to the Si and C mixing profiles simulated by the TRIDYN code which can follow the ballistic ion mixing process as a function of ion fluence. Good agreement has been found between the distributions provided by AES depth profiling and TRIDYN on the assumption that the majority of the Si (C) atoms transported to the neighboring C (Si) layer form the SiC compound. The ion beam mixing process can be successfully described by ballistic atomic transport processes. The results show that SiC production as a function of depth can be predicted, and tailored compound formation on the nanoscale becomes feasible, thus leading to controlled synthesis of protective SiC coatings at room temperature.

  11. Metal-semiconductor interfacial reactions - Ni/Si system

    NASA Technical Reports Server (NTRS)

    Cheung, N. W.; Grunthaner, P. J.; Grunthaner, F. J.; Mayer, J. W.; Ullrich, B. M.

    1981-01-01

    X-ray photoelectron spectroscopy and channeling measurements with MeV He-4(+) ions have been used to probe the structure of the interface in the Ni/Si system. It is found that reactions occur where Ni is deposited on Si at 10 to the -10th torr: Si atoms are displaced from lattice sites, the Ni atoms are in an Si-rich environment, and the Ni/Si interface is graded in composition. Composition gradients are present at both interfaces in the Si/Ni2/Si/Ni system. For the Ni-Si system, cooling the substrate to 100 K slows down the reaction rate. The temperature dependence of the interfacial reactivity indicates the kinetic nature of metal-semiconductor interfaces.

  12. Evidences of the existence of SiTe2 crystalline phase and a proposed new Si-Te phase diagram

    NASA Astrophysics Data System (ADS)

    Mishra, R.; Mishra, P. K.; Phapale, S.; Babu, P. D.; Sastry, P. U.; Ravikumar, G.; Yadav, A. K.

    2016-05-01

    The existence of two distinct crystalline phases viz., Si2Te3 and SiTe2, in the Si-Te system is established from differential thermal analysis (DTA) studies. Thermo-gravimetric (TG) data on SiTe2 indicate that the compound decomposes to Si in multiple steps via intermediate Si2Te3 phase. X-ray diffraction (XRD) reveals that SiTe2 crystallizes in P 3 ̅m1 space group with CdI2 trigonal structure, whereas Si2Te3 crystallizes in trigonal structure with space group P 3 ̅1c with varying occupation of octahedral voids. Single Si atoms fill only 1/2 of the octahedral voids in SiTe2 structure whereas in Si2Te3, Si atoms are arranged in pairs occupying 2/3 of the octahedral voids in alternating planes along c-axis. Further, X-ray absorption near edge structure (XANES) and X-ray photoelectron spectroscopy (XPS) confirm the distinctness of the chemical environment in the two crystalline structures confirming the uniqueness of both the phases. DTA results on the two compounds indicate the presence of one crystallographic phase-transition in each of the compound with transition temperatures at 441 °C for Si2Te3 and 392 °C for SiTe2. At the same time both Si2Te3 and SiTe2 undergo peritectic decomposition at 683 °C and 432 °C forming [Si(s)+Te(liq)] and [α-Si2Te3(s)+Te(liq)], respectively. The system revealed eutectic reaction between β-SiTe2 and Te at 398 °C [L=Te+SiTe2]. Consequently, the phase diagram in the Si-Te system has been delineated.

  13. Disilane-based cyclic deposition/etch of Si, Si:P and Si1-yCy:P layers: I. The elementary process steps

    NASA Astrophysics Data System (ADS)

    Hartmann, J. M.; Benevent, V.; Barnes, J. P.; Veillerot, M.; Deguet, C.

    2013-02-01

    We have benchmarked the 550 °C, 20 Torr growth of Si:P and Si1-yCy:P using SiH4 and Si2H6. P segregation has prevented us from reaching P+ ion concentrations in Si higher than a few 1019 cm-3 using SiH4; the resulting surface ‘poisoning’ led to a severe growth rate reduction. Meanwhile, [P+] increased linearly with the phosphine flow when using Si2H6 as the Si precursor; values as high as 1.7 × 1020 cm-3 were obtained. The Si:P growth rate using Si2H6 was initially stable then increased as the PH3 flow increased. Mono-methylsilane flows 6.5-10 times higher were needed with Si2H6 than with SiH4 to reach the same substitutional C concentrations in intrinsic Si1-yCy layers ([C]subst. up to 1.9%). Growth rates were approximately six times higher with Si2H6 than with SiH4, however. 30 nm thick Si1-yCy layers became rough as [C]subst. exceeded 1.6% (formation of increasing numbers of islands). We have also studied the structural and electrical properties of ‘low’ and ‘high’ C content Si1-yCy:P layers (˜ 1.5 and 1.8%, respectively) grown with Si2H6. Adding significant amounts of PH3 led to a reduction of the tensile strain in the films. This was due to the incorporation of P atoms (at the expense of C atoms) in the substitutional sites of the Si matrix. Si1-yCy:P layers otherwise became rough as the PH3 flow increased. Resistivities lower than 1 mΩ cm were nevertheless associated with those Si1-yCy:P layers, with P atomic concentrations at most 3.9 × 1020 cm-3. Finally, we have quantified the beneficial impact of adding GeH4 to HCl for the low-temperature etching of Si. Etch rates 12-36 times higher with HCl + GeH4 than with pure HCl were achieved at 20 Torr. Workable etch rates close to 1 nm min-1 were obtained at 600 °C (versus 750 °C for pure HCl), enabling low-temperature cyclic deposition/etch strategies for the selective epitaxial growth of Si, Si:P and Si1-yCy:P layers on patterned wafers.

  14. Atomic scale memory at a silicon surface

    NASA Astrophysics Data System (ADS)

    Bennewitz, R.; Crain, J. N.; Kirakosian, A.; Lin, J.-L.; McChesney, J. L.; Petrovykh, D. Y.; Himpsel, F. J.

    2002-08-01

    The limits of pushing storage density to the atomic scale are explored with a memory that stores a bit by the presence or absence of one silicon atom. These atoms are positioned at lattice sites along self-assembled tracks with a pitch of five atom rows. The memory can be initialized and reformatted by controlled deposition of silicon. The writing process involves the transfer of Si atoms to the tip of a scanning tunnelling microscope. The constraints on speed and reliability are compared with data storage in magnetic hard disks and DNA.

  15. Effects of interface bonding and defects on boron diffusion at Si/SiO2 interface

    NASA Astrophysics Data System (ADS)

    Kim, Geun-Myeong; Oh, Young Jun; Chang, K. J.

    2013-12-01

    We perform first-principles density functional calculations to find the migration pathway and barrier for B diffusion at the Si/SiO2 interface. For various interface models, in which crystalline α-quartz or amorphous silica (a-SiO2) is placed on Si, we examine stable and metastable configurations of B-related defects which play a role in B diffusion. While a substitutional B alone is immobile in Si, it tends to diffuse to the interface via an interstitialcy mechanism in the presence of a self-interstitial and then changes into an interstitial B in oxide via a kick-out mechanism, leaving the self-interstitial at the interface. At the defect-free interface, where bridging O atoms are inserted to remove interface dangling bonds, an interstitial B prefers to intervene between the interface Si and bridging O atoms and subsequently diffuses through the hollow space or along the network of the Si-O-Si bonds in oxide. The overall migration barriers are calculated to be 2.02-2.12 eV at the Si/α-quartz interface, while they lie in the range of 2.04 ± 0.44 eV at the Si/a-SiO2 interface, similar to that in α-quartz. The migration pathway and barrier are not significantly affected by interface defects such as suboxide bond and O protrusion, while dangling bonds in the suboxide region can increase the migration barrier by about 1.5 eV. The result that the interface generally does not hinder the B diffusion from Si to SiO2 assists in understanding the underlying mechanism for B segregation which commonly occurs at the Si/SiO2 interface.

  16. Atomic supersymmetry

    NASA Technical Reports Server (NTRS)

    Kostelecky, V. Alan

    1993-01-01

    Atomic supersymmetry is a quantum-mechanical supersymmetry connecting the properties of different atoms and ions. A short description of some established results in the subject are provided and a few recent developments are discussed including the extension to parabolic coordinates and the calculation of Stark maps using supersymmetry-based models.

  17. Atomic Calligraphy

    NASA Astrophysics Data System (ADS)

    Imboden, Matthias; Pardo, Flavio; Bolle, Cristian; Han, Han; Tareen, Ammar; Chang, Jackson; Christopher, Jason; Corman, Benjamin; Bishop, David

    2013-03-01

    Here we present a MEMS based method to fabricate devices with a small number of atoms. In standard semiconductor fabrication, a large amount of material is deposited, after which etching removes what is not wanted. This technique breaks down for structures that approach the single atom limit, as it is inconceivable to etch away all but one atom. What is needed is a bottom up method with single or near single atom precision. We demonstrate a MEMS device that enables nanometer position controlled deposition of gold atoms. A digitally driven plate is swept as a flux of gold atoms passes through an aperture. Appling voltages on four comb capacitors connected to the central plate by tethers enable nanometer lateral precision in the xy plane over 15x15 sq. microns. Typical MEMS structures have manufacturing resolutions on the order of a micron. Using a FIB it is possible to mill apertures as small as 10 nm in diameter. Assuming a low incident atomic flux, as well as an integrated MEMS based shutter with microsecond response time, it becomes possible to deposit single atoms. Due to their small size and low power consumption, such nano-printers can be mounted directly in a cryogenic system at ultrahigh vacuum to deposit clean quench condensed metallic structures.

  18. Optical atomic clocks

    NASA Astrophysics Data System (ADS)

    Poli, N.; Oates, C. W.; Gill, P.; Tino, G. M.

    2013-12-01

    In the last ten years extraordinary results in time and frequency metrology have been demonstrated. Frequency-stabilization techniques for continuous-wave lasers and femtosecond optical frequency combs have enabled a rapid development of frequency standards based on optical transitions in ultra-cold neutral atoms and trapped ions. As a result, today's best performing atomic clocks tick at an optical rate and allow scientists to perform high-resolution measurements with a precision approaching a few parts in 1018. This paper reviews the history and the state of the art in optical-clock research and addresses the implementation of optical clocks in a possible future redefinition of the SI second as well as in tests of fundamental physics.

  19. Characterization of the B/Si surface electronic structures

    SciTech Connect

    Cao, R.; Yang, X.; Pianetta, P.

    1992-11-01

    High resolution angle resolved core level and valence band photoelectron spectroscopy have been used to characterize the electronic structures of the B/Si(111)-({radical}3 x {radical}3) surfaces. The results have been compared with theoretic calculations and other group III metals and Si terminated Si(111) surfaces that share the same type of surface reconstruction. We have observed a structure evolution from B-T{sub 4} to B-S{sub 5} and finally to Si- T{sub 4} as deposited boron atoms diffuse into the substrate with increasing annealing temperature. The chemically shifted component appearing in the Si 2p core level spectrum is attributed to charge transfer from the top layer Si and Si adatoms to the sublayer B-S{sub 5} atoms. For the Si/Si(111)-({radical}3 {times} {radical}3) surface, a newly discovered chemically shifted component is associated with back bond formation between the Si adatoms and the underneath Si atoms. A new emission feature has been observed in the valence band spectra unique to the B/Si(111)-({radical}3 {times} {radical}3) surface with B-S{sub 5} configuration. Thin Ge layer growth on this structure has also been performed, and we found that no epitaxial growth could be achieved and the underneath structure was little disturbed.

  20. Evolution of secondary defects in arsenic implanted Si

    NASA Astrophysics Data System (ADS)

    Zhu, He; Wang, Miao; Zhang, Bingpo; Wu, Huizhen; Sun, Yan; Hu, Gujin; Dai, Ning

    2016-04-01

    Behavior of defects in ion-implanted semiconductors is an everlasting topic and becomes even more critical as semiconductor devices continuously shrink and ion implantation technique has been increasingly employed. High resolution transmission electron microscope (HRTEM) and energy dispersive X-ray (EDX) were employed to investigate the structural evolution of arsenic (As) implanted silicon (Si). Project range (PR) defects and end of range (EOR) dislocations are observed via HRTEM. EDX characterization proves the two types of defects are related to dopant atoms precipitations. The sizes of both PR defects and EOR dislocations enlarge at the expense of small ones with the elevation of annealing temperature. The characterizations of electrochemical capacitance-voltage and EDX conclude that the SiO2/Si interface is playing an indispensable role in the deactivation of dopant atoms during the annealing process. As atoms are detected in the As-implanted Si region near the SiO2/Si interface but not in the silica layer. Nanoparticles composed of Si atoms in the silica layer are observed in the 1150 °C-annealed samples, which proves the migration of oxygen atoms at the SiO2/Si interface.

  1. Abiologic silicon isotope fractionation between aqueous Si and Fe(III)-Si gel in simulated Archean seawater: Implications for Si isotope records in Precambrian sedimentary rocks

    NASA Astrophysics Data System (ADS)

    Zheng, Xin-Yuan; Beard, Brian L.; Reddy, Thiruchelvi R.; Roden, Eric E.; Johnson, Clark M.

    2016-08-01

    Precambrian Si-rich sedimentary rocks, including cherts and banded iron formations (BIFs), record a >7‰ spread in 30Si/28Si ratios (δ30Si values), yet interpretation of this large variability has been hindered by the paucity of data on Si isotope exchange kinetics and equilibrium fractionation factors in systems that are pertinent to Precambrian marine conditions. Using the three-isotope method and an enriched 29Si tracer, a series of experiments were conducted to constrain Si isotope exchange kinetics and fractionation factors between amorphous Fe(III)-Si gel, a likely precursor to Precambrian jaspers and BIFs, and aqueous Si in artificial Archean seawater under anoxic conditions. Experiments were conducted at room temperature, and in the presence and absence of aqueous Fe(II) (Fe(II)aq). Results of this study demonstrate that Si solubility is significantly lower for Fe-Si gel than that of amorphous Si, indicating that seawater Si concentrations in the Precambrian may have been lower than previous estimates. The experiments reached ∼70-90% Si isotope exchange after a period of 53-126 days, and the highest extents of exchange were obtained where Fe(II)aq was present, suggesting that Fe(II)-Fe(III) electron-transfer and atom-exchange reactions catalyze Si isotope exchange through breakage of Fe-Si bonds. All experiments except one showed little change in the instantaneous solid-aqueous Si isotope fractionation factor with time, allowing extraction of equilibrium Si isotope fractionation factors through extrapolation to 100% isotope exchange. The equilibrium 30Si/28Si fractionation between Fe(III)-Si gel and aqueous Si (Δ30Sigel-aqueous) is -2.30 ± 0.25‰ (2σ) in the absence of Fe(II)aq. In the case where Fe(II)aq was present, which resulted in addition of ∼10% Fe(II) in the final solid, creating a mixed Fe(II)-Fe(III) Si gel, the equilibrium fractionation between Fe(II)-Fe(III)-Si gel and aqueous Si (Δ30Sigel-aqueous) is -3.23 ± 0.37‰ (2

  2. Abiologic silicon isotope fractionation between aqueous Si and Fe(III)-Si gel in simulated Archean seawater: Implications for Si isotope records in Precambrian sedimentary rocks

    NASA Astrophysics Data System (ADS)

    Zheng, Xin-Yuan; Beard, Brian L.; Reddy, Thiruchelvi R.; Roden, Eric E.; Johnson, Clark M.

    2016-08-01

    Precambrian Si-rich sedimentary rocks, including cherts and banded iron formations (BIFs), record a >7‰ spread in 30Si/28Si ratios (δ30Si values), yet interpretation of this large variability has been hindered by the paucity of data on Si isotope exchange kinetics and equilibrium fractionation factors in systems that are pertinent to Precambrian marine conditions. Using the three-isotope method and an enriched 29Si tracer, a series of experiments were conducted to constrain Si isotope exchange kinetics and fractionation factors between amorphous Fe(III)-Si gel, a likely precursor to Precambrian jaspers and BIFs, and aqueous Si in artificial Archean seawater under anoxic conditions. Experiments were conducted at room temperature, and in the presence and absence of aqueous Fe(II) (Fe(II)aq). Results of this study demonstrate that Si solubility is significantly lower for Fe-Si gel than that of amorphous Si, indicating that seawater Si concentrations in the Precambrian may have been lower than previous estimates. The experiments reached ˜70-90% Si isotope exchange after a period of 53-126 days, and the highest extents of exchange were obtained where Fe(II)aq was present, suggesting that Fe(II)-Fe(III) electron-transfer and atom-exchange reactions catalyze Si isotope exchange through breakage of Fe-Si bonds. All experiments except one showed little change in the instantaneous solid-aqueous Si isotope fractionation factor with time, allowing extraction of equilibrium Si isotope fractionation factors through extrapolation to 100% isotope exchange. The equilibrium 30Si/28Si fractionation between Fe(III)-Si gel and aqueous Si (Δ30Sigel-aqueous) is -2.30 ± 0.25‰ (2σ) in the absence of Fe(II)aq. In the case where Fe(II)aq was present, which resulted in addition of ˜10% Fe(II) in the final solid, creating a mixed Fe(II)-Fe(III) Si gel, the equilibrium fractionation between Fe(II)-Fe(III)-Si gel and aqueous Si (Δ30Sigel-aqueous) is -3.23 ± 0.37‰ (2σ). Equilibrium

  3. Atomically resolved graphitic surfaces in air by atomic force microscopy.

    PubMed

    Wastl, Daniel S; Weymouth, Alfred J; Giessibl, Franz J

    2014-05-27

    Imaging at the atomic scale using atomic force microscopy in biocompatible environments is an ongoing challenge. We demonstrate atomic resolution of graphite and hydrogen-intercalated graphene on SiC in air. The main challenges arise from the overall surface cleanliness and the water layers which form on almost all surfaces. To further investigate the influence of the water layers, we compare data taken with a hydrophilic bulk-silicon tip to a hydrophobic bulk-sapphire tip. While atomic resolution can be achieved with both tip materials at moderate interaction forces, there are strong differences in force versus distance spectra which relate to the water layers on the tips and samples. Imaging at very low tip-sample interaction forces results in the observation of large terraces of a naturally occurring stripe structure on the hydrogen-intercalated graphene. This structure has been previously reported on graphitic surfaces that are not covered with disordered adsorbates in ambient conditions (i.e., on graphite and bilayer graphene on SiC, but not on monolayer graphene on SiC). Both these observations indicate that hydrogen-intercalated graphene is close to an ideal graphene sample in ambient environments.

  4. Atomically resolved graphitic surfaces in air by atomic force microscopy.

    PubMed

    Wastl, Daniel S; Weymouth, Alfred J; Giessibl, Franz J

    2014-05-27

    Imaging at the atomic scale using atomic force microscopy in biocompatible environments is an ongoing challenge. We demonstrate atomic resolution of graphite and hydrogen-intercalated graphene on SiC in air. The main challenges arise from the overall surface cleanliness and the water layers which form on almost all surfaces. To further investigate the influence of the water layers, we compare data taken with a hydrophilic bulk-silicon tip to a hydrophobic bulk-sapphire tip. While atomic resolution can be achieved with both tip materials at moderate interaction forces, there are strong differences in force versus distance spectra which relate to the water layers on the tips and samples. Imaging at very low tip-sample interaction forces results in the observation of large terraces of a naturally occurring stripe structure on the hydrogen-intercalated graphene. This structure has been previously reported on graphitic surfaces that are not covered with disordered adsorbates in ambient conditions (i.e., on graphite and bilayer graphene on SiC, but not on monolayer graphene on SiC). Both these observations indicate that hydrogen-intercalated graphene is close to an ideal graphene sample in ambient environments. PMID:24746062

  5. The roles of Eu during the growth of eutectic Si in Al-Si alloys

    PubMed Central

    Li, Jiehua; Hage, Fredrik; Wiessner, Manfred; Romaner, Lorenz; Scheiber, Daniel; Sartory, Bernhard; Ramasse, Quentin; Schumacher, Peter

    2015-01-01

    Controlling the growth of eutectic Si and thereby modifying the eutectic Si from flake-like to fibrous is a key factor in improving the properties of Al-Si alloys. To date, it is generally accepted that the impurity-induced twinning (IIT) mechanism and the twin plane re-entrant edge (TPRE) mechanism as well as poisoning of the TPRE mechanism are valid under certain conditions. However, IIT, TPRE or poisoning of the TPRE mechanism cannot be used to interpret all observations. Here, we report an atomic-scale experimental and theoretical investigation on the roles of Eu during the growth of eutectic Si in Al-Si alloys. Both experimental and theoretical investigations reveal three different roles: (i) the adsorption at the intersection of Si facets, inducing IIT mechanism, (ii) the adsorption at the twin plane re-entrant edge, inducing TPRE mechanism or poisoning of the TPRE mechanism, and (iii) the segregation ahead of the growing Si twins, inducing a solute entrainment within eutectic Si. This investigation not only demonstrates a direct experimental support to the well-accepted poisoning of the TPRE and IIT mechanisms, but also provides a full picture about the roles of Eu atoms during the growth of eutectic Si, including the solute entrainment within eutectic Si. PMID:26328541

  6. The roles of Eu during the growth of eutectic Si in Al-Si alloys.

    PubMed

    Li, Jiehua; Hage, Fredrik; Wiessner, Manfred; Romaner, Lorenz; Scheiber, Daniel; Sartory, Bernhard; Ramasse, Quentin; Schumacher, Peter

    2015-09-02

    Controlling the growth of eutectic Si and thereby modifying the eutectic Si from flake-like to fibrous is a key factor in improving the properties of Al-Si alloys. To date, it is generally accepted that the impurity-induced twinning (IIT) mechanism and the twin plane re-entrant edge (TPRE) mechanism as well as poisoning of the TPRE mechanism are valid under certain conditions. However, IIT, TPRE or poisoning of the TPRE mechanism cannot be used to interpret all observations. Here, we report an atomic-scale experimental and theoretical investigation on the roles of Eu during the growth of eutectic Si in Al-Si alloys. Both experimental and theoretical investigations reveal three different roles: (i) the adsorption at the intersection of Si facets, inducing IIT mechanism, (ii) the adsorption at the twin plane re-entrant edge, inducing TPRE mechanism or poisoning of the TPRE mechanism, and (iii) the segregation ahead of the growing Si twins, inducing a solute entrainment within eutectic Si. This investigation not only demonstrates a direct experimental support to the well-accepted poisoning of the TPRE and IIT mechanisms, but also provides a full picture about the roles of Eu atoms during the growth of eutectic Si, including the solute entrainment within eutectic Si.

  7. Si-Si bond as a deep trap for electrons and holes in silicon nitride

    NASA Astrophysics Data System (ADS)

    Karpushin, A. A.; Sorokin, A. N.; Gritsenko, V. A.

    2016-02-01

    A two-stage model of the capture of electrons and holes in traps in amorphous silicon nitride Si3N4 has been proposed. The electronic structure of a "Si-Si bond" intrinsic defect in Si3N4 has been calculated in the tight-binding approximation without fitting parameters. The properties of the Si-Si bond such as a giant cross section for capture of electrons and holes and a giant lifetime of trapped carriers have been explained. It has been shown that the Si-Si bond in the neutral state gives shallow levels near the bottom of the conduction band and the top of the valence band, which have a large cross section for capture. The capture of an electron or a hole on this bond is accompanied by the shift of shallow levels by 1.4-1.5 eV to the band gap owing to the polaron effect and a change in the localization region of valence electrons of atoms of the Si-Si bond. The calculations have been proposed with a new method for parameterizing the matrix elements of the tightbinding Hamiltonian taking into account a change in the localization region of valence electrons of an isolated atom incorporated into a solid.

  8. Optical characterization of the PtSi/Si by using spectroscopic ellipsometry

    NASA Astrophysics Data System (ADS)

    Le, Van Long; Kim, Tae Jung; Park, Han Gyeol; Kim, Hwa Seob; Yoo, Chang Hyun; Kim, Hyoung Uk; Kim, Young Dong; Kim, Junsoo; Im, Solyee; Choi, Won Chul; Moon, Seung Eon; Nam, Eun Soo

    2016-08-01

    We report an optical characterization of PtSi films for thermoelectric device applications which was done by using nondestructive spectroscopic ellipsometry (SE). A Pt monolayer and a Pt-Si multilayer which consisted of three pairs of Pt and Si layers were deposited on p-doped-silicon substrates by using sputtering method; then, rapid annealing process was done to form PtSi films through intermixing of Pt and Si atoms at the interface. Pseudodielectric function data < ɛ > = < ɛ 1 > + i < ɛ 2 > for the PtSi/Si samples were obtained from 1.12 to 6.52 eV by using spectroscopic ellipsometry. Employing the Tauc-Lorentz and the Drude models, determined the dielectric function ( ɛ) of the PtSi films. We found that the composition ratio of Pt:Si was nearly 1:1 for the PtSi monolayer and we observed transitions between occupied and unoccupied states in the Pt 5 d states. We also observed the formation of PtSi layers in the Pt-Si multilayer sample. The SE results were confirmed by the transmission electron microscopy and energy dispersive X-ray spectroscopy.

  9. In situ remote H-plasma cleaning of patterned Si-SiO2 surfaces

    NASA Astrophysics Data System (ADS)

    Carter, R. J.; Schneider, T. P.; Montgomery, J. S.; Nemanich, R. J.

    1994-11-01

    A RF H-plasma exposure was used to clean the surface of Si-SiO2 patterned wafers. The areal coverage of SiO2 to bare Si was 4 to 1, and the patterns were long strips, small squares, and large open regions. The plasma-surface etching was monitored by residual gas analysis (RGA). The RGA spectra indicated etching of the Si surface at temperatures below 400 C and no detectable by-products due to interactions with the SiO2 regions for temperatures less than 450 C. The patterned surfaces were characterized with low energy electron diffraction (LEED) (from the bare Si regions) and atomic force microscopy (AFM). The LEED patterns indicate 1 x 1 and 2 x 1 surface symmetries at 300 and 450 C, respectively. The sharpness of the LEED patterns as well as the 2 x 1 reconstruction indicated that the H-plasma cleaned the bare Si regions. In addition, AFM measurements indicated that the Si and SiO2 surface rms roughnesses do not vary significantly due to the H-plasma exposure. It can be concluded from the RGA and AFM data that the remote H-plasma process at 450 C cleaned the surface and did not significantly react with either the Si or SiO2 regions.

  10. Graphene-Si heterogeneous nanotechnology

    NASA Astrophysics Data System (ADS)

    Akinwande, Deji; Tao, Li

    2013-05-01

    It is widely envisioned that graphene, an atomic sheet of carbon that has generated very broad interest has the largest prospects for flexible smart systems and for integrated graphene-silicon (G-Si) heterogeneous very large-scale integrated (VLSI) nanoelectronics. In this work, we focus on the latter and elucidate the research progress that has been achieved for integration of graphene with Si-CMOS including: wafer-scale graphene growth by chemical vapor deposition on Cu/SiO2/Si substrates, wafer-scale graphene transfer that afforded the fabrication of over 10,000 devices, wafer-scalable mitigation strategies to restore graphene's device characteristics via fluoropolymer interaction, and demonstrations of graphene integrated with commercial Si- CMOS chips for hybrid nanoelectronics and sensors. Metrology at the wafer-scale has led to the development of custom Raman processing software (GRISP) now available on the nanohub portal. The metrology reveals that graphene grown on 4-in substrates have monolayer quality comparable to exfoliated flakes. At room temperature, the high-performance passivated graphene devices on SiO2/Si can afford average mobilities 3000cm2/V-s and gate modulation that exceeds an order of magnitude. The latest growth research has yielded graphene with high mobilities greater than 10,000cm2/V-s on oxidized silicon. Further progress requires track compatible graphene-Si integration via wafer bonding in order to translate graphene research from basic to applied research in commercial R and D laboratories to ultimately yield a viable nanotechnology.

  11. Ethanol adsorption on the Si (111) surface: First principles study

    NASA Astrophysics Data System (ADS)

    Gavrilenko, Alexander V.; Bonner, Carl E.; Gavrilenko, Vladimir I.

    2012-03-01

    Equilibrium atomic configurations and electron energy structure of ethanol adsorbed on the Si (111) surface are studied by the first principles density functional theory. Geometry optimization is performed by the total energy minimization method. Equilibrium atomic geometries of ethanol, both undissociated and dissociated, on the Si (111) surface are found and analysed. Reaction pathways and predicted transition states are discussed in comparison with available experimental data in terms of the feasibility of the reactions occurring. Analysis of atom and orbital resolved projected density of states indicates substantial modifications of the Si surface valence and conduction electron bands due to the adsorption of ethanol affecting the electronic properties of the surface.

  12. Oxidation behaviour of SiC coatings

    NASA Astrophysics Data System (ADS)

    Mergia, K.; Lafatzis, D.; Moutis, N.; Speliotis, T.; Apostolopoulos, G.; Cousin, F.

    2008-08-01

    Amorphous silicon carbide (SiC) films were deposited on silicon substrates by radio-frequency magnetron sputtering. The films were oxidized in air in the temperature range 400-900 °C and for times from 1 to 16 h. Neutron reflectivity measurements provided information on the thickness, density and roughness of the SiC and on the formed SiO2 layers. Fourier transform infrared spectroscopy was used to determine the bond structure of the formed SiO2 and changes in the bonding of SiC after exposure at the oxidation temperature. The surface morphology of the oxidized films was characterized by atomic force microscopy measurements. The oxidation kinetics is initially fast and as the SiO2 layer is formed it slows down. The SiC consumption varies linearly with time at all oxidation temperatures. Exposure of the SiC at the oxidation temperature affects its density and to some degree its bond structure, while the formed SiO2 has density and bond structure as that formed by oxidation of Si under the same conditions.

  13. ZnO/porous-Si and TiO{sub 2}/porous-Si nanocomposite nanopillars

    SciTech Connect

    Wang, Dong Yan, Yong; Schaaf, Peter; Sharp, Thomas; Schönherr, Sven; Ronning, Carsten; Ji, Ran

    2015-01-01

    Porous Si nanopillar arrays are used as templates for atomic layer deposition of ZnO and TiO{sub 2}, and thus, ZnO/porous-Si and TiO{sub 2}/porous-Si nanocomposite nanopillars are fabricated. The diffusion of the precursor molecules into the inside of the porous structure occurs via Knudsen diffusion and is strongly limited by the small pore size. The luminescence of the ZnO/porous-Si nanocomposite nanopillars is also investigated, and the optical emission can be changed and even quenched after a strong plasma treatment. Such nanocomposite nanopillars are interesting for photocatalysis and sensors.

  14. The Present Status of SiC/SiC R & D for Nuclear Application in Japan

    NASA Astrophysics Data System (ADS)

    Kohyama, Akira

    2011-10-01

    SiC/SiC R & D for nuclear application in Japan is quite active under the coordinated activities of Atomic Energy Society of Japan's committee on "Applications of Ceramic Materials for Advanced Nuclear Power Systems" and mainly government funded nuclear engineering/materials activities collaborating academia and industries. Start with the brief introduction of those activities, representing research activities are introduced. ITER and BA related SiC/SiC activities are emphasized, followed by introductions of extensive OASIS, Muroran Institute of Technology activities. The importance of international collaboration and strategic planning is mentioned.

  15. Dislocation engineering in SiGe heteroepitaxial films on patterned Si (001) substrates

    SciTech Connect

    Gatti, R.; Boioli, F.; Montalenti, F.; Miglio, Leo; Grydlik, M.; Brehm, M.; Groiss, H.; Glaser, M.; Fromherz, T.; Schaeffler, F.

    2011-03-21

    We demonstrate dislocation engineering without oxide masks. By using finite element simulations we show how nanopatterning of Si substrates with (111) trenches provides anisotropic elastic relaxation in a SiGe film, generates preferential nucleation sites for dislocation loops, and allows for dislocation trapping, leaving wide areas free of threading dislocations. These predictions are confirmed by atomic force and transmission electron microscopy performed on overcritical Si{sub 0.7}Ge{sub 0.3} films. These were grown by molecular beam epitaxy on a Si(001) substrate patterned with periodic arrays of selectively etched (111)-terminated trenches.

  16. Kinetic Atom.

    ERIC Educational Resources Information Center

    Wilson, David B.

    1981-01-01

    Surveys the research of scientists like Joule, Kelvin, Maxwell, Clausius, and Boltzmann as it comments on the basic conceptual issues involved in the development of a more precise kinetic theory and the idea of a kinetic atom. (Author/SK)

  17. Acting Atoms.

    ERIC Educational Resources Information Center

    Farin, Susan Archie

    1997-01-01

    Describes a fun game in which students act as electrons, protons, and neutrons. This activity is designed to help students develop a concrete understanding of the abstract concept of atomic structure. (DKM)

  18. Climate Change Assessment and Runoff Simulation in Philippine Basins for the Water Security Master Plan of Metro Manila and its Adjoining Areas

    NASA Astrophysics Data System (ADS)

    Jaranilla-sanchez, P. A.; Koike, T.; Nyunt, C.

    2012-12-01

    Metro Manila gets 97% of its domestic water supply from the Angat-Umiray System. With increasing population and urbanization, water use conflicts arise resulting to serious water shortage in both the agricultural areas upstream of Angat and the domestic water supply downstream. Hence it is critically important to assess the development of water resources in the surrounding river basins (Kaliwa River Basin, Pampanga River Basin and Angat River Basin). To accomplish this, accurate water balance of Metro Manila in the future should be determined to validate the water-use project suggested in the previous study incorporating the effects of climate change. A detailed climate change analysis is necessary for future climate change and stream regime in Angat, Kaliwa and Pampanga River Basins. The main objectives for the Climate Change Assessment and Runoff Simulation component are: 1.) To assess the climate change impacts on the water cycle in Metro Manila and its adjoining areas including the Angat, Kaliwa and Pampanga river basin. 2.) To propose optimized operations of the water resources management facilities.Six GCM models from CMIP3 were selected using spatial correlation and relative error focusing on the best models that represent the rainy season over the region. 3-step bias correction was done for rainfall while direct values were used for longwave and short wave radiation as well as air temperature. Comparison of past (1981-2000) and future(2046-2064) discharge simulations were done to determine the effect of changes in climate on water resources. Results of the analysis showed that in all 6 models, flood peaks in the future will increase while 4 out of 6 models showed that baseflow will slightly decrease in the future. 20, 50, 100 and 200 year extremes were analyzed and hydrological drought was quantified using the SA drought index on discharge. It is very important to be able to optimize the timing of utilizing the available excess water during wet season to

  19. The Dependency of Probabilistic Tsunami Hazard Assessment on Magnitude Limits of Seismic Sources in the South China Sea and Adjoining Basins

    NASA Astrophysics Data System (ADS)

    Li, Hongwei; Yuan, Ye; Xu, Zhiguo; Wang, Zongchen; Wang, Juncheng; Wang, Peitao; Gao, Yi; Hou, Jingming; Shan, Di

    2016-08-01

    The South China Sea (SCS) and its adjacent small basins including Sulu Sea and Celebes Sea are commonly identified as tsunami-prone region by its historical records on seismicity and tsunamis. However, quantification of tsunami hazard in the SCS region remained an intractable issue due to highly complex tectonic setting and multiple seismic sources within and surrounding this area. Probabilistic Tsunami Hazard Assessment (PTHA) is performed in the present study to evaluate tsunami hazard in the SCS region based on a brief review on seismological and tsunami records. 5 regional and local potential tsunami sources are tentatively identified, and earthquake catalogs are generated using Monte Carlo simulation following the Tapered Gutenberg-Richter relationship for each zone. Considering a lack of consensus on magnitude upper bound on each seismic source, as well as its critical role in PTHA, the major concern of the present study is to define the upper and lower limits of tsunami hazard in the SCS region comprehensively by adopting different corner magnitudes that could be derived by multiple principles and approaches, including TGR regression of historical catalog, fault-length scaling, tectonic and seismic moment balance, and repetition of historical largest event. The results show that tsunami hazard in the SCS and adjoining basins is subject to large variations when adopting different corner magnitudes, with the upper bounds 2-6 times of the lower. The probabilistic tsunami hazard maps for specified return periods reveal much higher threat from Cotabato Trench and Sulawesi Trench in the Celebes Sea, whereas tsunami hazard received by the coasts of the SCS and Sulu Sea is relatively moderate, yet non-negligible. By combining empirical method with numerical study of historical tsunami events, the present PTHA results are tentatively validated. The correspondence lends confidence to our study. Considering the proximity of major sources to population-laden cities

  20. Comparison of 19th century ship log wind data and adjoining land-based Royal Observatory data (1843 to 1855): Spot the difference?

    NASA Astrophysics Data System (ADS)

    Brown, Alexa; Lennard, Chris; Grab, Stefan

    2016-04-01

    Historical weather and climate data are essential for the establishment of long-term climate patterns and future projections. For South Africa, where there is a paucity of such long-term climate data, it undermines the ability to establish climate changes and variability over longer periods of the past few centuries. Consequently, analyses of climate change in the region have relied on relatively poor resolution proxy records. Yet, the recently discovered instrumental meteorological records of the Royal Astronomical Observatory in Cape Town provides South Africa's (and possibly the southern hemisphere's) longest continuous time series of daily recorded weather measurements, including temperature, rainfall, barometric pressure and wind (1835 to present). Wind specifically is a reliable indicator of dynamic atmospheric circulation and lends supporting data for understanding the Mediterranean climate of the region. This project has manually digitized, pre-processed and validated wind data from the earliest records by comparing these data with the only other known wind data for that time in the region - namely ship log data. Ship log data, recovered and digitized by the CLIWOC project, are used for statistical correlation (using wavelet query analysis) and trend analysis for the period 1843 to 1855. Both data sources indicate the same general wind climatological trends. The similarly decreasing trend in average wind velocity over the time period investigated, suggests that the data have been adequately captured and that ship log data are representative of adjoining land-based synoptic conditions. It is hoped that short term cyclic/extreme events can be extracted using a wavelet query analysis by correlating the data at various time steps. Differences in the timing of recordings and spatial scales between data sets present challenges for such a comparison. This work is part of a larger digitization project which is analysing Cape instrumental and documentary weather

  1. Kinetics and thermodynamics of Si(111) surface nitridation in ammonia

    NASA Astrophysics Data System (ADS)

    Mansurov, Vladimir G.; Malin, Timur V.; Galitsyn, Yurij G.; Shklyaev, Alexander A.; Zhuravlev, Konstantin S.

    2016-05-01

    Kinetics and thermodynamics of Si(111) surface nitridation under an ammonia flux at different substrate temperatures are investigated by reflection high-energy electron diffraction. Two different stages of the nitridation process were revealed. The initial stage is the fast (within few seconds) formation of ordered two-dimensional SiN phase, occuring due to the topmost active surface Si atom (Sisurf) interaction with ammonia molecules. It is followed by the late stage consisting in the slow (within few minutes) amorphous Si3N4 phase formation as a result of the interaction of Si atoms in the lattice site (Siinc) with chemisorbed ammonia molecules. It was found that the ordered SiN phase formation rate decreases, as the temperature increases. The kinetic model of the initial stage was developed, in which the ordered SiN phase formation is the two-dimensional phase transition in the lattice gas with SiN cells. The enthalpy of the active surface Si atom generation on the clean Si(111) surface was estimated to be about 1.5 eV. In contrast, the amorphous Si3N4 phase formation is the normal (thermally activated) chemical process with the first-order kinetics, whose activation energy and pre-exponential factor are 2.4 eV and 108 1/s, respectively.

  2. W delta doping in Si(1 0 0) using ultraclean low-pressure CVD

    NASA Astrophysics Data System (ADS)

    Kanaya, Toshiyuki; Sakuraba, Masao; Murota, Junichi

    2003-05-01

    W delta doping in Si epitaxial growth by WF 6 and SiH 4 reaction has been investigated using an ultraclean cold-wall low-pressure chemical vapor deposition (CVD) system. Atomic-layer order W deposition is performed on wet-cleaned Si(1 0 0) substrate at 100 °C using WF 6 and SiH 4. Si epitaxial growth is achieved by SiH 4 reaction at 480 °C on 4×10 13 cm -2 W deposited Si(1 0 0), however, it is found that almost all the deposited W atoms segregate on the deposited Si film. It is also found that such segregation is suppressed by the atomic-order W diffusion into Si(1 0 0) substrate by the heat treatment at 520 °C before the Si deposition. In the case of the Si film deposited on the 1.3×10 14 cm -2 W diffused Si, the reflection high-energy electron diffraction (RHEED) pattern indicates the crystallinity and the roughness degrade. In the case of the Si film deposited on the 5×10 13 cm -2 W diffused Si, the RHEED pattern shows streaks with Kikuchi lines. As a result, the W delta doping in the Si epitaxial growth is achieved, in which the W concentration is as high as 6×10 20 cm -3 and the incorporated W atoms is confined within 2 nm-thick region.

  3. Origin of fine structure in si photoelectron spectra at silicon surfaces and interfaces.

    PubMed

    Yazyev, Oleg V; Pasquarello, Alfredo

    2006-04-21

    Using a first-principles approach, we investigate the origin of the fine structure in Si 2p photoelectron spectra at the Si(100)-(2 x 1) surface and at the Si(100)-SiO2 interface. Calculated and measured shifts show very good agreement for both systems. By using maximally localized Wannier functions, we clearly identify the shifts resulting from the electronegativity of second-neighbor atoms. The other shifts are then found to be proportional to the average bond-length variation around the Si atom. Hence, in combination with accurate modeling, photoelectron spectroscopy can provide a direct measure of the strain field at the atomic scale.

  4. Direct growth of graphene on Si(111)

    SciTech Connect

    Thanh Trung, Pham Joucken, Frédéric; Colomer, Jean-François; Robert, Sporken; Campos-Delgado, Jessica; Raskin, Jean-Pierre; Hackens, Benoît; Santos, Cristiane N.

    2014-06-14

    Due to the need of integrated circuit in the current silicon technology, the formation of graphene on Si wafer is highly desirable, but is still a challenge for the scientific community. In this context, we report the direct growth of graphene on Si(111) wafer under appropriate conditions using an electron beam evaporator. The structural quality of the material is investigated in detail by reflection high energy electron diffraction, Auger electron spectroscopy, X-ray photoemission spectroscopy, Raman spectroscopy, high resolution scanning electron microscopy, atomic force microscopy, and scanning tunneling microscopy. Our experimental results confirm that the quality of graphene is strongly dependent on the growth time during carbon atoms deposition.

  5. Controlling the half-metallicity of Heusler/Si(1 1 1) interfaces by a monolayer of Si-Co-Si.

    PubMed

    Nedelkoski, Zlatko; Kepaptsoglou, Demie; Ghasemi, Arsham; Kuerbanjiang, Balati; Hasnip, Philip J; Yamada, Shinya; Hamaya, Kohei; Ramasse, Quentin M; Hirohata, Atsufumi; Lazarov, Vlado K

    2016-10-01

    By using first-principles calculations we show that the spin-polarization reverses its sign at atomically abrupt interfaces between the half-metallic Co2(Fe,Mn)(Al,Si) and Si(1 1 1). This unfavourable spin-electronic configuration at the Fermi-level can be completely removed by introducing a Si-Co-Si monolayer at the interface. In addition, this interfacial monolayer shifts the Fermi-level from the valence band edge close to the conduction band edge of Si. We show that such a layer is energetically favourable to exist at the interface. This was further confirmed by direct observations of CoSi2 nano-islands at the interface, by employing atomic resolution scanning transmission electron microscopy.

  6. Controlling the half-metallicity of Heusler/Si(1 1 1) interfaces by a monolayer of Si-Co-Si

    NASA Astrophysics Data System (ADS)

    Nedelkoski, Zlatko; Kepaptsoglou, Demie; Ghasemi, Arsham; Kuerbanjiang, Balati; Hasnip, Philip J.; Yamada, Shinya; Hamaya, Kohei; Ramasse, Quentin M.; Hirohata, Atsufumi; Lazarov, Vlado K.

    2016-10-01

    By using first-principles calculations we show that the spin-polarization reverses its sign at atomically abrupt interfaces between the half-metallic Co2(Fe,Mn)(Al,Si) and Si(1 1 1). This unfavourable spin-electronic configuration at the Fermi-level can be completely removed by introducing a Si-Co-Si monolayer at the interface. In addition, this interfacial monolayer shifts the Fermi-level from the valence band edge close to the conduction band edge of Si. We show that such a layer is energetically favourable to exist at the interface. This was further confirmed by direct observations of CoSi2 nano-islands at the interface, by employing atomic resolution scanning transmission electron microscopy.

  7. Spatial confinement of muonium atoms

    NASA Astrophysics Data System (ADS)

    Khaw, K. S.; Antognini, A.; Prokscha, T.; Kirch, K.; Liszkay, L.; Salman, Z.; Crivelli, P.

    2016-08-01

    We report the achievement of spatial confinement of muonium atoms (the bound state of a positive muon and an electron). Muonium emitted into a vacuum from mesoporous silica reflects between two SiO2 confining surfaces separated by 1 mm. From the data, one can extract that the reflection probability on the confining surfaces kept at 100 K is about 90% and the reflection process is well described by a cosine law. This technique enables new experiments with this exotic atomic system and is a very important step towards a measurement of the 1 S -2 S transition frequency using continuous-wave laser spectroscopy.

  8. Matrix IR spectrum and ab initio SCF calculations of molecular SiS sub 2

    SciTech Connect

    Schnoeckel, H.; Koeppe, R. )

    1989-06-21

    In solid argon molecular SiS{sub 2} is generated by a reaction of SiS with S atoms. The antisymmetric stretching vibration {nu}{sub as}(SiS) is observed at 918 cm{sup {minus}1}. Bonding and structure (force constants from experimentally observed frequencies and results from ab initio SCF calculations) of SiS{sub 2} are compared with that of the similar molecules: CO, CS, CO{sub 2}, COS, CS{sub 2}, SiO, SiS, SiO{sub 2}, and SiOS.

  9. Solid source growth of Si oxide nanowires promoted by carbon nanotubes

    NASA Astrophysics Data System (ADS)

    Lu, Congxiang; Liu, Wen-wen; Wang, Xingli; Li, Xiaocheng; Tan, Chong Wei; Tay, Beng Kang; Coquet, Philippe

    2014-09-01

    We report a method to promote solid source growth of Si oxide nanowires (SiONWs) by using an array of vertically aligned carbon nanotubes (CNTs). It starts with the fabrication of CNT array by plasma enhanced chemical vapor deposition (PECVD) on Si wafers, followed by growth of SiONWs. Herein, CNTs serve as a scaffold, which helps the dispersion of catalysts for SiONWs and also provides space for hydrogen which boosts the diffusion of Si atoms and hence formation of SiONWs. As the result, a three dimensional (3D) hybrid network of densely packed SiONWs and CNTs can be produced rapidly.

  10. Density relative change and interface zone mutual diffusion of BiFeO3 films prepared on Si (1 0 0), SiO2 and SiO2/Si (1 0 0)

    NASA Astrophysics Data System (ADS)

    Xiao, RenZheng; Wang, ZeSong; Yuan, XianBao; Zhou, JianJun; Mao, ZhangLiang; Su, HuaShan; Li, Bo; Fu, DeJun

    2016-10-01

    The mutual diffusion taken place in the interface zone between BiFeO3 (BFO) films and substrates (Si (1 0 0), SiO2 and SiO2/Si (1 0 0)) has been revealed by energy dispersive X-ray spectroscopy (EDS) and Rutherford Backscattering Spectrometry (RBS). RBS spectra provide the relative atomic concentrations of Bi, Fe, Si, and O elements changed with the samples' depth as analyzed by RBS spectra fitting SIMNRA software. A certain width of the intermixing layer is probably formed between BFO films and individual substrate which is attributed to mutual diffusion in the interface zone during annealing process. The mechanism of concerted exchange component can explain the interface zone mutual diffusion phenomenon between BFO films and substrates. The width of the interface zone between BFO film and Si (1 0 0), SiO2, and SiO2/Si (1 0 0) substrate is about 1.94 × 1017, 2.01 × 1017 and 3.05 × 1017 atoms/cm2, respectively, which are equivalent to 30.9, 36.7, and 52.9 nm, respectively. It has been declared that the effect on density relative to BFO film is loosen or attenuation is presented in the interface zone, which can be interpreted as a migration or diffusion of various atoms during the annealing. This can also provide an evidence of atomic dynamics and defect engineering on interface diffusion.

  11. Method for the hydrogenation of poly-si

    SciTech Connect

    Wang, Qi

    2013-11-12

    A method for hydrogenating poly-si. Poly-si is placed into the interior of a chamber. A filament is placed into the interior of a chamber. The base pressure of the interior of the chamber is evacuated, preferably to 10.sup.-6 Torr or less. The poly-si is heated for a predetermined poly-si heating time. The filament is heated by providing an electrical power to the filament. Hydrogen is supplied into the pressurized interior of the chamber comprising the heated poly-si and the heated filament. Atomic hydrogen is produced by the filament at a rate whereby the atomic hydrogen surface density at the poly-si is less than the poly-si surface density. Preferably, the poly-si is covered from the atomic hydrogen produced by the heated filament for a first predetermined covering time. Preferably, the poly-si is then uncovered from the atomic hydrogen produced by the heated filament for a first hydrogenation time.

  12. First-principles study of twin grain boundaries in epitaxial BaSi2 on Si(111)

    NASA Astrophysics Data System (ADS)

    Baba, Masakazu; Kohyama, Masanori; Suemasu, Takashi

    2016-08-01

    Epitaxial films of BaSi2 on Si(111) for solar cell applications possess three epitaxial variants and exhibit a minority carrier diffusion length (ca. 9.4 μm) much larger than the domain size (ca. 0.2 μm); thus, the domain boundaries (DBs) between the variants do not act as carrier recombination centers. In this work, transmission electron microscopy (TEM) was used to observe the atomic arrangements around the DBs in BaSi2 epitaxial films on Si(111), and the most stable atomic configuration was determined by first-principles calculations based on density functional theory to provide possible interface models. Bright-field TEM along the a-axis of BaSi2 revealed that each DB was a twin boundary between two different epitaxial variants, and that Ba(II) atoms form hexagons containing central Ba(I) atoms in both the bulk and DB regions. Four possible interface models containing Ba(I)-atom interface layers were constructed, each consistent with TEM observations and distinguished by the relationship between the Si tetrahedron arrays in the two domains adjacent across the interface. This study assessed the structural relaxation of initial interface models constructed from surface slabs terminated by Ba(I) atoms or from zigzag surface slabs terminated by Si tetrahedra and Ba(II) atoms. In these models, the interactions or relative positions between Si tetrahedra appear to dominate the relaxation behavior and DB energies. One of the four interface models whose relationship between first-neighboring Si tetrahedra across the interface was the same as that in the bulk was particularly stable, with a DB energy of 95 mJ/m2. There were no significant differences in the partial densities of states and band gaps between the bulk and DB regions, and it was therefore concluded that such DBs do not affect the minority carrier properties of BaSi2.

  13. Nanolithography based on an atom pinhole camera.

    PubMed

    Melentiev, P N; Zablotskiy, A V; Lapshin, D A; Sheshin, E P; Baturin, A S; Balykin, V I

    2009-06-10

    In modern experimental physics the pinhole camera is used when the creation of a focusing element (lens) is difficult. We have experimentally realized a method of image construction in atom optics, based on the idea of an optical pinhole camera. With the use of an atom pinhole camera we have built an array of identical arbitrary-shaped atomic nanostructures with the minimum size of an individual nanostructure element down to 30 nm on an Si surface. The possibility of 30 nm lithography by means of atoms, molecules and clusters has been shown.

  14. Atomic research

    NASA Technical Reports Server (NTRS)

    Hadaway, James B.; Connatser, Robert; Cothren, Bobby; Johnson, R. B.

    1993-01-01

    Work performed by the University of Alabama in Huntsville's (UAH) Center for Applied Optics (CAO) entitled Atomic Research is documented. Atomic oxygen (AO) effects on materials have long been a critical concern in designing spacecraft to withstand exposure to the Low Earth Orbit (LEO) environment. The objective of this research effort was to provide technical expertise in the design of instrumentation and experimental techniques for analyzing materials exposed to atomic oxygen in accelerated testing at NASA/MSFC. Such testing was required to answer fundamental questions concerning Space Station Freedom (SSF) candidate materials and materials exposed to atomic oxygen aboard the Long-Duration Exposure Facility (LDEF). The primary UAH task was to provide technical design, review, and analysis to MSFC in the development of a state-of-the-art 5eV atomic oxygen beam facility required to simulate the RAM-induced low earth orbit (LEO) AO environment. This development was to be accomplished primarily at NASA/MSFC. In support of this task, contamination effects and ultraviolet (UV) simulation testing was also to be carried out using NASA/MSFC facilities. Any materials analysis of LDEF samples was to be accomplished at UAH.

  15. Actuated atomizer

    NASA Technical Reports Server (NTRS)

    Tilton, Charles (Inventor); Weiler, Jeff (Inventor); Palmer, Randall (Inventor); Appel, Philip (Inventor)

    2008-01-01

    An actuated atomizer is adapted for spray cooling or other applications wherein a well-developed, homogeneous and generally conical spray mist is required. The actuated atomizer includes an outer shell formed by an inner ring; an outer ring; an actuator insert and a cap. A nozzle framework is positioned within the actuator insert. A base of the nozzle framework defines swirl inlets, a swirl chamber and a swirl chamber. A nozzle insert defines a center inlet and feed ports. A spool is positioned within the coil housing, and carries the coil windings having a number of turns calculated to result in a magnetic field of sufficient strength to overcome the bias of the spring. A plunger moves in response to the magnetic field of the windings. A stop prevents the pintle from being withdrawn excessively. A pintle, positioned by the plunger, moves between first and second positions. In the first position, the head of the pintle blocks the discharge passage of the nozzle framework, thereby preventing the atomizer from discharging fluid. In the second position, the pintle is withdrawn from the swirl chamber, allowing the atomizer to release atomized fluid. A spring biases the pintle to block the discharge passage. The strength of the spring is overcome, however, by the magnetic field created by the windings positioned on the spool, which withdraws the plunger into the spool and further compresses the spring.

  16. Generation of core-shell structures and segregation of dopants in Si/SiO2 nanowires

    NASA Astrophysics Data System (ADS)

    Kim, Sunghyun; Park, Ji-Sang; Chang, K. J.

    2013-03-01

    Oxidized Si nanowires (SiNWs) are usually synthesized by subsequent thermal annealing of as-grown SiNWs. It has been observed that B diffusivity is enhanced during thermal annealing in SiNWs, similar to the phenomena called transient enhanced diffusion or oxidation enhanced diffusion in planar Si/SiO2 interfaces. However, previous theoretical studies have been focused on hydrogen or hydroxyl terminated SiNWs. In this work, we generate realistic atomic models for oxidized SiNWs in which crystalline Si core is sheathed by amorphous SiO2 by using a combined approach of classical molecular dynamics simulations with first-principles density functional calculations. For realistic core-shell structures, we investigate the stability and segregation behavior of B and P dopants. A single substitutional B is more stable in the Si core, with a very small energy variation with the radial position of B. On the other hand, B dopants easily segregate to the oxide shell with the aid of Si self-interstitials generated during thermal oxidation. In contrast to B dopants, P dopants prefer to reside in the Si core even in the presence of Si self-interstitials but tend to aggregate in the Si region near the interface, forming nearest-neighbor donor pairs which are electrically inactive.

  17. Atomic scale investigation of silicon nanowires and nanoclusters

    PubMed Central

    2011-01-01

    In this study, we have performed nanoscale characterization of Si-clusters and Si-nanowires with a laser-assisted tomographic atom probe. Intrinsic and p-type silicon nanowires (SiNWs) are elaborated by chemical vapor deposition method using gold as catalyst, silane as silicon precursor, and diborane as dopant reactant. The concentration and distribution of impurity (gold) and dopant (boron) in SiNW are investigated and discussed. Silicon nanoclusters are produced by thermal annealing of silicon-rich silicon oxide and silica multilayers. In this process, atom probe tomography (APT) provides accurate information on the silicon nanoparticles and the chemistry of the nanolayers. PMID:21711788

  18. Atom Interferometry

    SciTech Connect

    Kasevich, Mark

    2008-05-08

    Atom de Broglie wave interferometry has emerged as a tool capable of addressing a diverse set of questions in gravitational and condensed matter physics, and as an enabling technology for advanced sensors in geodesy and navigation. This talk will review basic principles, then discuss recent applications and future directions. Scientific applications to be discussed include measurement of G (Newton's constant), tests of the Equivalence Principle and post-Newtonian gravity, and study of the Kosterlitz-Thouless phase transition in layered superfluids. Technology applications include development of precision gyroscopes and gravity gradiometers. The talk will conclude with speculative remarks looking to the future: Can atom interference methods be used to detect gravity waves? Can non-classical (entangled/squeezed state) atom sources lead to meaningful sensor performance improvements?

  19. Atom Interferometry

    SciTech Connect

    Mark Kasevich

    2008-05-07

    Atom de Broglie wave interferometry has emerged as a tool capable of addressing a diverse set of questions in gravitational and condensed matter physics, and as an enabling technology for advanced sensors in geodesy and navigation. This talk will review basic principles, then discuss recent applications and future directions. Scientific applications to be discussed include measurement of G (Newton’s constant), tests of the Equivalence Principle and post-Newtonian gravity, and study of the Kosterlitz-Thouless phase transition in layered superfluids. Technology applications include development of precision gryoscopes and gravity gradiometers. The talk will conclude with speculative remarks looking to the future: Can atom interference methods be sued to detect gravity waves? Can non-classical (entangled/squeezed state) atom sources lead to meaningful sensor performance improvements?

  20. Atom Interferometry

    ScienceCinema

    Mark Kasevich

    2016-07-12

    Atom de Broglie wave interferometry has emerged as a tool capable of addressing a diverse set of questions in gravitational and condensed matter physics, and as an enabling technology for advanced sensors in geodesy and navigation. This talk will review basic principles, then discuss recent applications and future directions. Scientific applications to be discussed include measurement of G (Newton’s constant), tests of the Equivalence Principle and post-Newtonian gravity, and study of the Kosterlitz-Thouless phase transition in layered superfluids. Technology applications include development of precision gryoscopes and gravity gradiometers. The talk will conclude with speculative remarks looking to the future: Can atom interference methods be sued to detect gravity waves? Can non-classical (entangled/squeezed state) atom sources lead to meaningful sensor performance improvements?

  1. Status of the atomized uranium silicide fuel development at KAERI

    SciTech Connect

    Kim, C.K.; Kim, K.H.; Park, H.D.; Kuk, I.H.

    1997-08-01

    While developing KMRR fuel fabrication technology an atomizing technique has been applied in order to eliminate the difficulties relating to the tough property of U{sub 3}Si and to take advantage of the rapid solidification effect of atomization. The comparison between the conventionally comminuted powder dispersion fuel and the atomized powder dispersion fuel has been made. As the result, the processes, uranium silicide powdering and heat treatment for U{sub 3}Si transformation, become simplified. The workability, the thermal conductivity and the thermal compatibility of fuel meat have been investigated and found to be improved due to the spherical shape of atomized powder. In this presentation the overall developments of atomized U{sub 3}Si dispersion fuel and the planned activities for applying the atomizing technique to the real fuel fabrication are described.

  2. Secondary growth mechanism of SiGe islands deposited on a mixed-phase microcrystalline Si by ion beam co-sputtering.

    PubMed

    Ke, S Y; Yang, J; Qiu, F; Wang, Z Q; Wang, C; Yang, Y

    2015-11-01

    We discuss the SiGe island co-sputtering deposition on a microcrystalline silicon (μc-Si) buffer layer and the secondary island growth based on this pre-SiGe island layer. The growth phenomenon of SiGe islands on crystalline silicon (c-Si) is also investigated for comparison. The pre-SiGe layer grown on μc-Si exhibits a mixed-phase structure, including SiGe islands and amorphous SiGe (a-SiGe) alloy, while the layer deposited on c-Si shows a single-phase island structure. The preferential growth and Ostwald ripening growth are shown to be the secondary growth mechanism of SiGe islands on μc-Si and c-Si, respectively. This difference may result from the effect of amorphous phase Si (AP-Si) in μc-Si on the island growth. In addition, the Si-Ge intermixing behavior of the secondary-grown islands on μc-Si is interpreted by constructing the model of lateral atomic migration, while this behavior on c-Si is ascribed to traditional uphill atomic diffusion. It is found that the aspect ratios of the preferential-grown super islands are higher than those of the Ostwald-ripening ones. The lower lateral growth rate of super islands due to the lower surface energy of AP-Si on the μc-Si buffer layer for the non-wetting of Ge at 700 °C and the stronger Si-Ge intermixing effect at 730 °C may be responsible for this aspect ratio difference.

  3. Electron spin resonance of [11¯1], [1¯11], and [111¯] oriented dangling orbital Pb0 defects at the (111) Si/SiO2 interface

    NASA Astrophysics Data System (ADS)

    Stesmans, A.

    1986-04-01

    The observation of (111) Si/SiO2 interface Pb0 defects (modeled as 0Si≡Si3) with dangling bonds positioned along [11¯1], [1¯11], and [111¯] from low-temperature (T≲30 K) electron spin resonance measurements is reported. This is connected with the particular structure (SiOx) of the attendant very near-Si interfacial transition region for the oxidation method invoked. Some instructive information as to the precise atomic modeling of the Si/SiO2 interface is inferred.

  4. Energy-band alignment of atomic layer deposited (HfO2)x(Al2O3)1 - x gate dielectrics on 4H-SiC

    NASA Astrophysics Data System (ADS)

    Jia, Ren-Xu; Dong, Lin-Peng; Niu, Ying-Xi; Li, Cheng-Zhan; Song, Qing-Wen; Tang, Xiao-Yan; Yang, Fei; Zhang, Yu-Ming

    2015-03-01

    We study a series of (HfO2)x(Al2O3)1 - x /4H-SiC MOS capacitors. It is shown that the conduction band offset of HfO2 is 0.5 eV and the conduction band offset of HfAlO is 1.11-1.72 eV. The conduction band offsets of (HfO2)x(Al2O3)1 - x are increased with the increase of the Al composition, and the (HfO2)x(Al2O3)1 - x offer acceptable barrier heights (> 1 eV) for both electrons and holes. With a higher conduction band offset, (HfO2)x(Al2O3)1 - x/4H-SiC MOS capacitors result in a ˜ 3 orders of magnitude lower gate leakage current at an effective electric field of 15 MV/cm and roughly the same effective breakdown field of ˜ 25 MV/cm compared to HfO2. Considering the tradeoff among the band gap, the band offset, and the dielectric constant, we conclude that the optimum Al2O3 concentration is about 30% for an alternative gate dielectric in 4H-SiC power MOS-based transistors. Project supported by the National Natural Science Foundation of China (Grant Nos. 51272202 and 61234006) and the Science Project of State Grid, China (Grant No. SGRI-WD-71-14-004).

  5. Thermodynamic and kinetic control of the lateral Si wire growth

    SciTech Connect

    Dedyulin, Sergey N. Goncharova, Lyudmila V.

    2014-03-24

    Reproducible lateral Si wire growth has been realized on the Si (100) surface. In this paper, we present experimental evidence showing the unique role that carbon plays in initiating lateral growth of Si wires on a Si (100) substrate. Once initiated in the presence of ≈5 ML of C, lateral growth can be achieved in the range of temperatures, T = 450–650 °C, and further controlled by the interplay of the flux of incoming Si atoms with the size and areal density of Au droplets. Critical thermodynamic and kinetic aspects of the growth are discussed in detail.

  6. Microstructural investigations of light-emitting porous Si layers

    NASA Technical Reports Server (NTRS)

    George, T.; Anderson, M. S.; Pike, W. T.; Lin, T. L.; Fathauer, R. W.; Jung, K. H.; Kwong, D. L.

    1992-01-01

    The structural and morphological characteristics of visible-light-emitting porous Si layers produced by anodic and stain etching of single-crystal Si substrates are compared using transmission electron microscopy and atomic force microscopy (AFM). AFM of conventionally anodized, laterally anodized and stain-etched Si layers show that the layers have a fractal-type surface morphology. The anodized layers are rougher than the stain-etched films. At higher magnification 10 nm sized hillocks are visible on the surface. Transmission electron diffraction patterns indicate an amorphous structure with no evidence for the presence of crystalline Si in the near-surface regions of the porous Si layers.

  7. Domain formation and polarization reversal under atomic force microscopy-tip voltages in ion-sliced LiNbO{sub 3} films on SiO{sub 2}/LiNbO{sub 3} substrates

    SciTech Connect

    Gainutdinov, R. V.; Volk, T. R.; Zhang, H. H.

    2015-10-19

    We report on studies on writing of micro- and nanodomains and specified domain patterns by AFM-tip voltages U{sub DC} in thin (0.5 μm thick) ion-sliced LiNbO{sub 3} films embedded to SiO{sub 2}/LiNbO{sub 3} substrates. A peculiar feature is an overlapping of domains as the distance between them decreases. Piezoelectric hysteresis loops were measured in a wide range of U{sub DC} pulse durations. Domain dynamics and characteristics of hysteresis loops reveal marked distinctions from those observed so far in LiNbO{sub 3} films and bulk crystals.

  8. Domain formation and polarization reversal under atomic force microscopy-tip voltages in ion-sliced LiNbO3 films on SiO2/LiNbO3 substrates

    NASA Astrophysics Data System (ADS)

    Gainutdinov, R. V.; Volk, T. R.; Zhang, H. H.

    2015-10-01

    We report on studies on writing of micro- and nanodomains and specified domain patterns by AFM-tip voltages UDC in thin (0.5 μm thick) ion-sliced LiNbO3 films embedded to SiO2/LiNbO3 substrates. A peculiar feature is an overlapping of domains as the distance between them decreases. Piezoelectric hysteresis loops were measured in a wide range of UDC pulse durations. Domain dynamics and characteristics of hysteresis loops reveal marked distinctions from those observed so far in LiNbO3 films and bulk crystals.

  9. Enhanced and Retarded SiO2 Growth on Thermally Oxidized Fe-Contaminated n-Type Si(001) Surfaces

    NASA Astrophysics Data System (ADS)

    Shimizu, Hirofumi; Hagiwara, Hiroyuki

    2013-04-01

    At the beginning of the oxidation of Fe-contaminated n-type Si(001) surfaces, Fe reacted with oxygen (O2) on the silicon (Si) substrate to form Fe2O3 and oxygen-induced point defects (emitted Si + vacancies). SiO2 growth was mainly enhanced by catalytic action of Fe. At 650 °C, SiO2 growth of the contaminated samples was faster than in reference samples rinsed in RCA solution during the first 60 min. However, it substantially slowed and became less than that of the reference samples. As the oxidation advanced, approximately half of the contaminated Fe atoms became concentrated close to the surface area of the SiO2 film layer. This Fe2O3-rich SiO2 layer acted as a diffusion barrier against oxygen species. The diffusion of oxygen atoms toward the SiO2/Si interface may have been reduced, and in turn, the emission of Si self-interstitials owing to oxidation-induced strain may have been decreased at the SiO2/Si interface, resulting in the retarded oxide growth. These results are evidence that emitted Si self-interstitials are oxidized not in the Fe2O3-rich SiO2 layer, but at the SiO2/Si interface in accordance with a previously proposed model. A possible mechanism based on the interfacial Si emission model is discussed. The activation energies for the oxide growth are found to be in accord with the enhanced and reduced growths of the Fe-contaminated samples.

  10. Tight-binding quantum chemical molecular dynamics simulations for the elucidation of chemical reaction dynamics in SiC etching with SF6/O2 plasma.

    PubMed

    Ito, Hiroshi; Kuwahara, Takuya; Kawaguchi, Kentaro; Higuchi, Yuji; Ozawa, Nobuki; Kubo, Momoji

    2016-03-21

    We used our etching simulator [H. Ito et al., J. Phys. Chem. C, 2014, 118, 21580-21588] based on tight-binding quantum chemical molecular dynamics (TB-QCMD) to elucidate SiC etching mechanisms. First, the SiC surface is irradiated with SF5 radicals, which are the dominant etchant species in experiments, with the irradiation energy of 300 eV. After SF5 radicals bombard the SiC surface, Si-C bonds dissociate, generating Si-F, C-F, Si-S, and C-S bonds. Then, etching products, such as SiS, CS, SiFx, and CFx (x = 1-4) molecules, are generated and evaporated. In particular, SiFx is the main generated species, and Si atoms are more likely to vaporize than C atoms. The remaining C atoms on SiC generate C-C bonds that may decrease the etching rate. Interestingly, far fewer Si-Si bonds than C-C bonds are generated. We also simulated SiC etching with SF3 radicals. Although the chemical reaction dynamics are similar to etching with SF5 radicals, the etching rate is lower. Next, to clarify the effect of O atom addition on the etching mechanism, we also simulated SiC etching with SF5 and O radicals/atoms. After bombardment with SF5 radicals, Si-C bonds dissociate in a similar way to the etching without O atoms. In addition, O atoms generate many C-O bonds and COy (y = 1-2) molecules, inhibiting the generation of C-C bonds. This indicates that O atom addition improves the removal of C atoms from SiC. However, for a high O concentration, many C-C and Si-Si bonds are generated. When the O atoms dissociate the Si-C bonds and generate dangling bonds, the O atoms terminate only one or two dangling bonds. Moreover, at high O concentrations there are fewer S and F atoms to terminate the dangling bonds than at low O concentration. Therefore, few dangling bonds of dissociated Si and C atoms are terminated, and they form many Si-Si and C-C bonds. Furthermore, we propose that the optimal O concentration is 50-60% because both Si and C atoms generate many etching products producing fewer C

  11. Trace elements distribution in Cu-Si alloys

    NASA Astrophysics Data System (ADS)

    Mitrašinović, Aleksandar M.; Utigard, Torstein A.

    2011-10-01

    The trace elements distribution in Cu-Si alloys is analyzed after mixing Si with Cu. The mass balance and atomic distribution showed that the highest concentration of trace elements was at the phase boundaries between Si and Cu-Si intermetallic. The concentrations of 21 trace elements in the refined Si were below detection limit of the ICP technique where 11 elements were below 1ppm at and another 7 elements were below 2ppm at. The amount of other elements decreased several times in the refined Si, compared to that in initial metallurgical grade silicon. The level of trace elements in refined Si allows utilization of the Si photo-catalytic characteristics for solar energy generation.

  12. Improvement of magnetic and structural stabilities in high-quality Co{sub 2}FeSi{sub 1−x}Al{sub x}/Si heterointerfaces

    SciTech Connect

    Yamada, S.; Tanikawa, K.; Oki, S.; Kawano, M.; Miyao, M.; Hamaya, K.

    2014-08-18

    We study high-quality Co{sub 2}FeSi{sub 1−x}Al{sub x} Heusler compound/Si (0 ≤ x ≤ 1) heterointerfaces for silicon (Si)-based spintronic applications. In thermal treatment conditions, the magnetic and structural stabilities of the Co{sub 2}FeSi{sub 1−x}Al{sub x}/Si heterointerfaces are improved with increasing x in Co{sub 2}FeSi{sub 1−x}Al{sub x}. Compared with L2{sub 1}-ordered Co{sub 2}FeSi/Si, B2-ordered Co{sub 2}FeAl/Si can suppress the diffusion of Si atoms into the Heusler-compound structure. This experimental study will provide an important knowledge for applications in Si-based spin transistors with metallic source/drain contacts.

  13. Improvement of magnetic and structural stabilities in high-quality Co2FeSi1-xAlx/Si heterointerfaces

    NASA Astrophysics Data System (ADS)

    Yamada, S.; Tanikawa, K.; Oki, S.; Kawano, M.; Miyao, M.; Hamaya, K.

    2014-08-01

    We study high-quality Co2FeSi1-xAlx Heusler compound/Si (0 ≤ x ≤ 1) heterointerfaces for silicon (Si)-based spintronic applications. In thermal treatment conditions, the magnetic and structural stabilities of the Co2FeSi1-xAlx/Si heterointerfaces are improved with increasing x in Co2FeSi1-xAlx. Compared with L21-ordered Co2FeSi/Si, B2-ordered Co2FeAl/Si can suppress the diffusion of Si atoms into the Heusler-compound structure. This experimental study will provide an important knowledge for applications in Si-based spin transistors with metallic source/drain contacts.

  14. Thermal decomposition of silane to form hydrogenated amorphous Si film

    DOEpatents

    Strongin, Myron; Ghosh, Arup K.; Wiesmann, Harold J.; Rock, Edward B.; Lutz, III, Harry A.

    1980-01-01

    This invention relates to hydrogenated amorphous silicon produced by thermally decomposing silano (SiH.sub.4) or other gases comprising H and Si, at elevated temperatures of about 1700.degree.-2300.degree. C., and preferably in a vacuum of about 10.sup.-8 to 10.sup.-4 torr, to form a gaseous mixture of atomic hydrogen and atomic silicon, and depositing said gaseous mixture onto a substrate outside said source of thermal decomposition to form hydrogenated amorphous silicon.

  15. Thermal decomposition of silane to form hydrogenated amorphous Si

    DOEpatents

    Strongin, M.; Ghosh, A.K.; Wiesmann, H.J.; Rock, E.B.; Lutz, H.A. III

    Hydrogenated amorphous silicon is produced by thermally decomposing silane (SiH/sub 4/) or other gases comprising H and Si, at elevated temperatures of about 1700 to 2300/sup 0/C, in a vacuum of about 10/sup -8/ to 10/sup -4/ torr. A gaseous mixture is formed of atomic hydrogen and atomic silicon. The gaseous mixture is deposited onto a substrate to form hydrogenated amorphous silicon.

  16. Nanoscopic oxidation of p-type and un-doped Si (100) surfaces using un-externally biased atomic force microscope tips (AFM) in the presence of selected organic solvents

    NASA Astrophysics Data System (ADS)

    McCausland, Jeffrey; Withanage, Sajeevi; Mallik, Robert; Lyuksyutov, Sergei

    A conductive un-biased AFM tip oscillating above p-type or un-doped Si (100) treated with toluene, butan-2-ol, and propan-2-ol creates nanostructures ranging in height from 1-100 nm. The tip was oscillated in ambient conditions (30-70% Rel. Humidity) at frequencies in the 102 kHz range. It was repeatable with various concentrations of solvent in aqueous solution. It is suggested that mechanical oscillations of the AFM tip polarizes the solvent molecules deposited on the surface resulting in electron transfer from the tip to the surface followed by feature formation. This process effectively creates an electrochemical cell at the microscopic level and the miscibility of the solvents is the key to enabling the process. Species which ionize during the process may be consumed in irreversible reactions whereas the alcohols act as catalysts and are not consumed. The influence of boron defects in the Si substrates is also discussed. It appears that the observed oxidation is different from all other similar reported phenomena including local anodic oxidation, and chemo-mechanical lithographic techniques utilizing AFM.

  17. Defects and defect healing in amorphous Si3N4-xHy: An ab initio density functional theory study

    NASA Astrophysics Data System (ADS)

    Hintzsche, L. E.; Fang, C. M.; Marsman, M.; Jordan, G.; Lamers, M. W. P. E.; Weeber, A. W.; Kresse, G.

    2013-10-01

    We present an ab initio density functional theory study of the dominant defects in hydrogenated amorphous silicon nitrides covering different stoichiometries, the influence of hydrogen, and the influence of the annealing history. Whereas nitrogen (N) lone pair states dominate the valence band edge in stoichiometric a-Si3N4, we find that K defects, threefold coordinated silicon (Si) atoms, and Si-Si bond-related states dominate electronic defect contributions in the gap for N-deficient a-Si3N4-x. Hydrogen saturates the dangling Si bonds, significantly reducing the number of electronic defects related to undercoordinated Si atoms.

  18. Formation of atom wires on vicinal silicon.

    PubMed

    González, C; Snijders, P C; Ortega, J; Pérez, R; Flores, F; Rogge, S; Weitering, H H

    2004-09-17

    The feasibility of creating atomic wires on vicinal silicon surfaces via pseudomorphic step-edge decoration has been analyzed for the case of Ga on Si(112). Scanning tunneling microscopy and density functional theory calculations indicate the formation of Ga zigzag chains intersected by quasiperiodic vacancy lines or "misfit dislocations." This structure strikes a balance between the system's drive towards chemical passivation and its need for strain relaxation in the atom chains. Spatially fluctuating disorder, intrinsic to the reconstruction, originates from the two symmetry-degenerate orientations of the zigzag chains on vicinal Si.

  19. XPS study of the Al/SiO2 interface viewed from the SiO2 side

    NASA Technical Reports Server (NTRS)

    Hecht, M. H.; Grunthaner, F. J.; Maserjian, J.

    1984-01-01

    The first nondestructive measurement of the chemical and physical characteristics of the interface between bulk SiO2 and thick aluminum films is presented. Both X-ray photoelectron spectroscopy (XPS) and electrical measurements of unannealed resistively evaporated Al films on thermal SiO2 indicate an atomically abrupt interface. Postmetallization annealing (PMA) at 450 C induces reduction of the SiO2 by the aluminum, resulting in the layer ordering SiO2/Al2O3/Si/Al. The XPS measurement is performed from the SiO2 side after removal of the Si substrate after etching with XeF2 gas and thinning of the SiO2 layer with HF:ETOH. This represents a powerful new approach to the study of metal-insulator and other interfaces.

  20. Electron beam-physical vapor deposition of SiC/SiO 2 high emissivity thin film

    NASA Astrophysics Data System (ADS)

    Yi, Jian; He, XiaoDong; Sun, Yue; Li, Yao

    2007-02-01

    When heated by high-energy electron beam (EB), SiC can decompose into C and Si vapor. Subsequently, Si vapor reacts with metal oxide thin film on substrate surface and formats dense SiO 2 thin film at high substrate temperature. By means of the two reactions, SiC/SiO 2 composite thin film was prepared on the pre-oxidized 316 stainless steel (SS) substrate by electron beam-physical vapor deposition (EB-PVD) only using β-SiC target at 1000 °C. The thin film was examined by energy dispersive spectroscopy (EDS), grazing incidence X-ray asymmetry diffraction (GIAXD), scanning electron microscopy (SEM), atomic force microscopy (AFM), backscattered electron image (BSE), electron probe microanalysis (EPMA), X-ray photoelectron spectroscopy (XPS) and Fourier transformed infra-red (FT-IR) spectroscopy. The analysis results show that the thin film is mainly composed of imperfect nano-crystalline phases of 3C-SiC and SiO 2, especially, SiO 2 phase is nearly amorphous. Moreover, the smooth and dense thin film surface consists of nano-sized particles, and the interface between SiC/SiO 2 composite thin film and SS substrate is perfect. At last, the emissivity of SS substrate is improved by the SiC/SiO 2 composite thin film.

  1. Si Tight-Binding Parameters from Genetic Algorithm Fitting

    NASA Technical Reports Server (NTRS)

    Klimeck, G.; Bowen, R.; Boykin, T.; Salazar-Lazaro, C.; Cwik, T.; Stoica, A.

    1999-01-01

    Quantum mechanical simulations of carrier transport in Si require an accurate model of the complicated Si bandstructure. Tight-binding models are an attractive method of choice since they bear the full electronic structure symmetry in them and they can discretize a realistic device on an atomic scale.

  2. Synthesis of 3C-SiC nanocrystals at the SiO2/Si interface by CO2 thermal treatment.

    PubMed

    Deokar, G; D'Angelo, M; Cavellin, C Deville

    2011-10-01

    We report 3C-SiC nano-crystals synthesis by thermal annealing of SiO2/Si wafers in CO2 gas. The nano-crystals have been characterized using scanning electron microscopy and atomic force microscopy. These results are correlated with selective area electron diffraction paterns, and transmission electron microscopy observations that evidence the formation of cubic SiC nano-crystals epitaxied on Si. In our experimental conditions, the crystals size is in the range 10-60 nm, increasing with the treatment time, as the crystals density. Using isotopic labelled SiO2 associated with Nuclear Reaction Analysis (NRA) and Nuclear Narrow Resonance Profiling (NRP), oxygen exchanges between CO2 and SiO2 could be evidenced.

  3. Analysis and recommendations for DPA calculations in SiC

    SciTech Connect

    Heinisch, H.L.

    1998-09-01

    Recent modeling results, coupled with the implications of available experimental results, provide sufficient information to achieve consensus on the values of threshold displacement energies to use in displacements per atom (DPA) calculations. The values recommended here, 20 eV for C and 35 eV for Si, will be presented for adoption by the international fusion materials community at the next IEA SiC/SiC workshop.

  4. A New Ordered Si/SiO2 phase: Infrared Spectroscopy Analysis and Modeling

    NASA Astrophysics Data System (ADS)

    Bradley, J.; Herbots, N.; Shaw, J.; Atluri, V.; Queeney, K. T.; Chabal, Y. J.

    2003-10-01

    A new ordered Si/SiO2 phase is grown by conventional oxidation on ordered, OH-terminated (1x1)Si(100) surfaces formed at room temperature in ambient using a wet chemical cleaning method [1, 2] combined with conventional oxidation. Si atoms within 1-2.5 nm thick SiO2 are found to be in registry with respect to Si atoms in the Si(100). The degree of ordering is characterized by combining ion channeling with nuclear resonance analysis, as well as Reflective High Energy Electron Diffraction (RHEED), and High Resolution Transmission Electron Microscopy (HRTRM) and is found to be confined to a 2nm region in the SiO2[1]. Time-of-Flight Secondary Ion Mass Spectrometry (ToF-SIMS) and Elastic Recoil Deflection (ERD) were used to profile silicon, oxygen, carbon, and hydrogen coverage within the ordered interphase. Most recently, infrared spectroscopy [2] was employed to investigate the bonding at the ordered Si/SiO2 interface and compare the suboxides region to conventional thermal oxides. Infrared spectroscopy shows that the TO red-shift due to SiOx cross-bonding at the Si/SiO2 interface is 50 % smaller and occurs more abruptly than in conventional thermal oxides. This indicates a more homogeneous bonding environment between Si and SiO2, which is consistent with the presence of an ordered phase. Using these results, we are modeling the structure of the 2 nm interphase with 3DSTRING [3]. This Monte Carlo Simulation enables us to compare the channeling spectra with the experimental data for the possible phase configuration in ordered SiOx on Si. [1] N. Herbots, V. Atluri, J. D. Bradley, J. Xiang, S. Banerjee, Q.Hurst, US Patent #6,613,677, Granted 9/2/2003 [2] N. Herbots, J. M. Shaw, Q. B. Hurst, M. P. Grams, R. J. Culbertson, D. J. Smith, V. Atluri, P. Zimmerman, and K. T. Queeney, Mat. Sci. Eng. B B87, 303-316 (2001). [3] K. T. Queeney, N. Herbots, Justin, M. Shaw, V. Atluri, Y. J. Chabal (to be published)

  5. Morphology Analysis of Si Island Arrays on Si(001)

    PubMed Central

    2010-01-01

    The formation of nanometer-scale islands is an important issue for bottom-up-based schemes in novel electronic, optoelectronic and magnetoelectronic devices technology. In this work, we present a detailed atomic force microscopy analysis of Si island arrays grown by molecular beam epitaxy. Recent reports have shown that self-assembled distributions of fourfold pyramid-like islands develop in 5-nm thick Si layers grown at substrate temperatures of 650 and 750°C on HF-prepared Si(001) substrates. Looking for wielding control and understanding the phenomena involved in this surface nanostructuring, we develop and apply a formalism that allows for processing large area AFM topographic images in a shot, obtaining surface orientation maps with specific information on facets population. The procedure reveals some noticeable features of these Si island arrays, e.g. a clear anisotropy of the in-plane local slope distributions. Total island volume analysis also indicates mass transport from the substrate surface to the 3D islands, a process presumably related to the presence of trenches around some of the pyramids. Results are discussed within the framework of similar island arrays in homoepitaxial and heteroepitaxial semiconductor systems. PMID:21170139

  6. Si/Cu Interface Structure and Adhesion

    NASA Astrophysics Data System (ADS)

    Wang, Xiao-Gang; Smith, John

    2006-03-01

    An ab initio investigation of the Si(111)/Cu(111) interfacial atomic structure and adhesion is reported [1]. Misfit dislocations appear naturally, as do hcp interfacial silicide phases that vary with temperature. The silicides form in the interface even at relatively low temperatures. These results are consistent with available experimental data. [1] Xiao-Gang Wang, John Smith, Physical Review Letters 95, 156102 (2005).

  7. The bis metallacyclic anion [U(N{SiMe3}2)(CH2SiMe2N{SiMe3})2]-.

    PubMed

    Bénaud, Olivier; Berthet, Jean-Claude; Thuéry, Pierre; Ephritikhine, Michel

    2010-09-01

    A series of bis metallacyclic compounds [M(THF)(x)UN*(CH(2)SiMe(2)N{SiMe(3)})(2)](n) [M = Na (2), Li (3), or K (4), N* = N(SiMe(3))(2)] were isolated from reactions of UCl(4) or [UN*(3)Cl] with MN* or by treatment of [UN*(2)(CH(2)SiMe(2)N{SiMe(3)})] (1) or [UN*(3)] with MN*, MH, or LiCH(2)SiMe(3) in tetrahydrofuran (THF). Crystals of 2a x 1/6n-pentane (x = 0), 2b (x = 1), 2c (x = 2), and 4b (x = 1) were obtained by crystallization of 2 and 4 from pentane, and [Na(18-crown-6)(THF)][UN*(CH(2)SiMe(2)N{SiMe(3)})(2)] (2d) and [Na(15-crown-5)][UN*(CH(2)SiMe(2)N{SiMe(3)})(2)] (2e) were formed upon addition of the crown ether. The crystal structures of 2a-2e and 4b exhibit the same [UN*(CH(2)SiMe(2)N{SiMe(3)})(2)] units which are linked to Na or K atoms via methylene or methyl groups, giving either tight cation-anion pairs (2d and 2e) or one-dimensional (1D) or two-dimensional (2D) polymeric compounds with Na or K atoms in bridging position between methylene groups of adjacent units. Reaction of 2 with CO gave the double insertion derivative [Na(2)(THF)U(2)N*(2)(OC{=CH(2)}SiMe(2)N{SiMe(3)})(4)] (5b) and [Na(15-crown-5)UN*(OC{=CH(2)}SiMe(2)N{SiMe(3)})(2)] (5c) in the presence of the crown ether. Thermal decomposition of 5b gave [Na(2)(THF)U(OC{=CH(2)}SiMe(2)N{SiMe(3)})(3)](2) (6), the product of CO insertion into the putative tris metallacycle [Na(2)(THF)(x)U(CH(2)SiMe(2)N{SiMe(3)})(3)]. The crystal structures of 5b, 5c, and 6 show the interaction of the Na atoms with the exocyclic C=CH(2) bonds. Diffusion of CO(2) into a THF solution of 2 led to the formation of [Na(THF)(x)UN*(OC{O}CH(2)SiMe(2)N{SiMe(3)})(2)] (7) which crystallized from pyridine/pentane to give [Na(THF)(2)(py)(2)UN*(OC{O}CH(2)SiMe(2)N{SiMe(3)})(2)] x 0.5 py (8 x 0.5 py), the first crystallographically characterized complex resulting from CO(2) insertion into a M(CH(2)SiMe(2)N{SiMe(3)}) metallacycle. Compound 2 reacted with I(2) to give [UN*(CH(2)SiMe(2)N{SiMe(3)})(N{SiMe(3)}SiMe(2)CH(2)I)] (9) which would

  8. Atomic rivals

    SciTech Connect

    Goldschmidt, B.

    1990-01-01

    This book is a memoir of rivalries among the Allies over the bomb, by a participant and observer. Nuclear proliferation began in the uneasy wartime collaboration of the United States, England, Canada, and Free France to produce the atom bomb. Through the changes of history, a young French chemist had a role in almost every act of this international drama. This memoir is based on Goldschmidt's own recollections, interviews with other leading figures, and 3,000 pages of newly declassified documents in Allied archives. From his own start as Marie Curie's lab assistant, Goldschmidt's career was closely intertwined with Frances complicated rise to membership in the nuclear club. As a refugee from the Nazis, he became part of the wartime nuclear energy project in Canada and found himself the only French scientist to work (although briefly) on the American atom bomb project.

  9. Atomic arias

    NASA Astrophysics Data System (ADS)

    Crease, Robert P.

    2009-01-01

    The American composer John Adams uses opera to dramatize controversial current events. His 1987 work Nixon in China was about the landmark meeting in 1972 between US President Richard Nixon and Chairman Mao Zedong of China; The Death of Klinghoffer (1991) was a musical re-enactment of an incident in 1985 when Palestinian terrorists kidnapped and murdered a wheelchair-bound Jewish tourist on a cruise ship. Adams's latest opera, Doctor Atomic, is also tied to a controversial event: the first atomic-bomb test in Alamogordo, New Mexico, on 16 June 1945. The opera premièred in San Francisco in 2005, had a highly publicized debut at the Metropolitan Opera in New York in 2008, and will have another debut on 25 February - with essentially the same cast - at the English National Opera in London.

  10. Mechanical and dynamical behaviors of ZrSi and ZrSi{sub 2} bulk metallic glasses: A molecular dynamics study

    SciTech Connect

    Ju, Shin-Pon; Wu, Tsang-Yu; Liu, Shih-Hao

    2015-03-14

    The mechanical and dynamical properties of ZrSi and ZrSi{sub 2} bulk metallic glasses (BMGs) have been investigated by molecular dynamics simulation. The Honeycutt-Anderson (HA) index analysis indicates that the major indexes in ZrSi and ZrSi{sub 2} bulk metallic glasses are 1551, 1541, and 1431, which refers to the liquid structure. For uniaxial tension, the results show that the ZrSi and ZrSi{sub 2} BMGs are more ductile than their crystal counterparts. The evolution of the distribution of atomic local shear strain clearly shows the initialization of shear transformation zones (STZs), the extension of STZs, and the formation of shear bands along a direction 45° from the tensile direction when the tensile strain gradually increases. The self-diffusion coefficients of ZrSi and ZrSi{sub 2} BMGs at temperatures near their melting points were calculated by the Einstein equation according to the slopes of the MSD profiles at the long-time limit. Because the HA fraction summation of icosahedral-like structures of ZrSi BMG is higher than that of ZrSi{sub 2} BMG, and these local structures are more dense, the self-diffusion coefficients of the total, Zr, and Si atoms of ZrSi{sub 2} BMG are larger than those of ZrSi BMG. This can be attributed to the cage effect, where a denser local structure has a higher possibility of atoms jumping back to form a backflow and then suppress atomic diffusivity. For ZrSi{sub 2} BMG, the self-diffusion coefficient of Si increases with temperature more significantly than does that of Zr, because more open packing rhombohedra structures are formed by the Si-Si pair.

  11. Atomic physics

    SciTech Connect

    Livingston, A.E.; Kukla, K.; Cheng, S.

    1995-08-01

    In a collaboration with the Atomic Physics group at Argonne and the University of Toledo, the Atomic Physics group at the University of Notre Dame is measuring the fine structure transition energies in highly-charged lithium-like and helium-like ions using beam-foil spectroscopy. Precise measurements of 2s-2p transition energies in simple (few-electron) atomic systems provide stringent tests of several classes of current atomic- structure calculations. Analyses of measurements in helium-like Ar{sup 16+} have been completed, and the results submitted for publication. A current goal is to measure the 1s2s{sup 3}S{sub 1} - 1s2p{sup 3}P{sub 0} transition wavelength in helium-like Ni{sup 26+}. Measurements of the 1s2s{sup 2}S{sub 1/2} - 1s2p{sup 2}P{sub 1/2,3/2} transition wavelengths in lithium-like Kr{sup 33+} is planned. Wavelength and lifetime measurements in copper-like U{sup 63+} are also expected to be initiated. The group is also participating in measurements of forbidden transitions in helium-like ions. A measurement of the lifetime of the 1s2s{sup 3}S{sub 1} state in Kr{sup 34+} was published recently. In a collaboration including P. Mokler of GSI, Darmstadt, measurements have been made of the spectral distribution of the 2E1 decay continuum in helium-like Kr{sup 34+}. Initial results have been reported and further measurements are planned.

  12. Characterization of AlN/AlGaN/GaN:C heterostructures grown on Si(111) using atom probe tomography, secondary ion mass spectrometry, and vertical current-voltage measurements

    NASA Astrophysics Data System (ADS)

    Huber, Martin; Daumiller, Ingo; Andreev, Andrei; Silvestri, Marco; Knuuttila, Lauri; Lundskog, Anders; Wahl, Michael; Kopnarski, Michael; Bonanni, Alberta

    2016-03-01

    Complementary studies of atom probe tomography, secondary ion mass spectrometry, and vertical current-voltage measurements are carried out in order to unravel the influence of C-doping of GaN on the vertical leakage current of AlN/AlGaN/GaN:C heterostructures. A systematic increment of the vertical blocking voltage at a given current density is observed in the structures, when moving from the nominally undoped conditions—corresponding to a residual C-background of ˜1017 cm-3—to a C-content of ˜1019 cm-3 in the GaN layer. The value of the vertical blocking voltage saturates for C concentrations higher than ˜1019 cm-3. Atom probe tomography confirms the homogeneity of the GaN:C layers, demonstrating that there is no clustering at C-concentrations as high as 1020 cm-3. It is inferred that the vertical blocking voltage saturation is not likely to be related to C-clustering.

  13. Hydrogen incorporation during deposition of a-Si:H from an intense source of SiH{sub 3}

    SciTech Connect

    Van de Sanden, M.C.M.; Severens, R.J.; Kessels, W.M.M.; Van de Pas, F.; Van Ijzendoorn, L.; Schram, D.C.

    1997-07-01

    The incorporation of hydrogen during the fast deposition of a-Si:H from an expanding thermal arc is investigated by means of isotope labeling of the precursor gases silane and hydrogen. It is found that hydrogen in a-Si:H originates dominantly from the silyl radical. A small fraction of the hydrogen in a-Si:H is due to exchange reaction of atomic hydrogen in the plasma with hydrogen chemisorbed on the surface during growth.

  14. First principles study of the C/Si ratio effect on the ideal shear strength of β-SiC

    NASA Astrophysics Data System (ADS)

    Su, Wen; Li, Yingying; Nie, Chu; Xiao, Wei; Yan, Liqin

    2016-07-01

    The effect of the C/Si atomic ratio on the ideal shear strength of β-SiC is investigated with first principles calculations. β -SiC samples with different C/Si ratios are generated by Monte Carlo (MC) simulations with empirical inter-atomic SiC potential. Each SiC sample is sheared along the < 100> direction and the stress-strain curve is calculated from first principles. The results show that the ideal shear strength of SiC decreases with the increase of C/Si ratio. For a non-stoichiometric SiC sample, a C-C bond inside a large carbon cluster breaks first under shear strain condition due to the internal strain around the carbon clusters. Because the band gap is narrowed under shear strain conditions, a local maximum stress appears in the elastic region of the stress-strain curve for each SiC sample at certain strain condition. The yield strength may increase with the increase of C/Si ratio.

  15. Lowering the density of electronic defects on organic-functionalized Si(100) surfaces

    SciTech Connect

    Peng, Weina DeBenedetti, William J. I.; Kim, Seonjae; Chabal, Yves J.; Hines, Melissa A.

    2014-06-16

    The electrical quality of functionalized, oxide-free silicon surfaces is critical for chemical sensing, photovoltaics, and molecular electronics applications. In contrast to Si/SiO{sub 2} interfaces, the density of interface states (D{sub it}) cannot be reduced by high temperature annealing because organic layers decompose above 300 °C. While a reasonable D{sub it} is achieved on functionalized atomically flat Si(111) surfaces, it has been challenging to develop successful chemical treatments for the technologically relevant Si(100) surfaces. We demonstrate here that recent advances in the chemical preparation of quasi-atomically-flat, H-terminated Si(100) surfaces lead to a marked suppression of electronic states of functionalized surfaces. Using a non-invasive conductance-voltage method to study functionalized Si(100) surfaces with varying roughness, a D{sub it} as low as 2.5 × 10{sup 11} cm{sup −2}eV{sup −1} is obtained for the quasi-atomically-flat surfaces, in contrast to >7 × 10{sup 11} cm{sup −2}eV{sup −1} on atomically rough Si(100) surfaces. The interfacial quality of the organic/quasi-atomically-flat Si(100) interface is very close to that obtained on organic/atomically flat Si(111) surfaces, opening the door to applications previously thought to be restricted to Si(111)

  16. On the local electronic and atomic structure of Ce1-xPrxO2-δ epitaxial films on Si

    SciTech Connect

    Niu, Gang Schubert, Markus Andreas; Zoellner, Marvin Hartwig; D'Acapito, Francesco; Boscherini, Federico

    2014-09-28

    The local electronic and atomic structure of (111)-oriented, single crystalline mixed Ce1-xPrxO2-δ (x = 0, 0.1 and 0.6) epitaxial thin films on silicon substrates have been investigated in view of engineering redox properties of complex oxide films. Non-destructive X-ray absorption near edge structure reveals that Pr shows only +3 valence and Ce shows only nominal +4 valence in mixed oxides. Extended x-ray absorption fine structure (EXAFS) studies were performed at K edges of Ce and Pr using a specially designed monochromator system for high energy measurements. They demonstrate that the fluorite lattice of ceria (CeO₂) is almost not perturbed for x = 0.1 sample, while higher Pr concentration (x = 0.6) not only generates a higher disorder level (thus more disordered oxygen) but also causes a significant reduction of Ce–O interatomic distances. The valence states of the cations were also examined by techniques operating in highly reducing environments: scanning transmission electron microscopy-electron energy loss spectroscopy and X-ray photoemission spectroscopy; in these reducing environments, evidence for the presence of Ce³⁺ was clearly found for the higher Pr concentration. Thus, the introduction of Pr³⁺ into CeO₂ strongly enhances the oxygen exchange properties of CeO₂. This improved oxygen mobility properties of CeO₂ are attributed to the lattice disorder induced by Pr mixing in the CeO₂ fluorite lattice, as demonstrated by EXAFS measurements. Thus, a comprehensive picture of the modifications of the atomic and electronic structure of Ce1-xPrxO2-δ epitaxial films and their relation is obtained.

  17. The Basic SI Model

    ERIC Educational Resources Information Center

    Hurley, Maureen; Jacobs, Glen; Gilbert, Melinda

    2006-01-01

    A general overview of the SI model is provided, including the SI philosophy, essential components of the program, program structures, key roles, outcomes, and evaluation. A review of what we have learned about the importance of planning SI sessions, providing ongoing training for leaders, conducting regular SI program assessments, and implementing…

  18. Interface characteristics in Co2MnSi/Ag/Co2MnSi trilayer

    NASA Astrophysics Data System (ADS)

    Li, Yang; Chen, Hong; Wang, Guangzhao; Yuan, Hongkuan

    2016-05-01

    Interface characteristics of Co2MnSi/Ag/Co2MnSi trilayer have been investigated by means of first-principles. The most likely interface is formed by connecting MnSi-termination to the bridge site between two Ag atoms. As annealed at high temperature, the formation of interface DO3 disorder is most energetically favorable. The spin polarization is reduced by both the interface itself and interface disorder due to the interface state occurs in the minority-spin gap. As a result, the magneto-resistance ratio has a sharp drop based on the estimation of a simplified modeling.

  19. Misfit dislocation gettering by substrate pit-patterning in SiGe films on Si(001)

    SciTech Connect

    Grydlik, Martyna; Groiss, Heiko; Brehm, Moritz; Schaeffler, Friedrich; Boioli, Francesca; Montalenti, Francesco; Miglio, Leo; Gatti, Riccardo; Devincre, Benoit

    2012-07-02

    We show that suitable pit-patterning of a Si(001) substrate can strongly influence the nucleation and the propagation of dislocations during epitaxial deposition of Si-rich Si{sub 1-x}Ge{sub x} alloys, preferentially gettering misfit segments along pit rows. In particular, for a 250 nm layer deposited by molecular beam epitaxy at x{sub Ge} = 15%, extended film regions appear free of dislocations, by atomic force microscopy, as confirmed by transmission electron microscopy sampling. This result is quite general, as explained by dislocation dynamics simulations, which reveal the key role of the inhomogeneous distribution in stress produced by the pit-patterning.

  20. Formation of Au and AuSix-Pyramids in Separation by Implanted Oxygen Wafers with Si Pillars in SiO2 Layer

    NASA Astrophysics Data System (ADS)

    Ishikawa, Yukari; Saito, Tomohiro; Sakashita, Mitsuo; Shibata, Noriyoshi; Zaima, Shigeaki

    1995-11-01

    Very small pyramid structures of single-crystal Au and AuSi x 100 nm in size were produced in Si(100) wafers by annealing at 310° C after 100 nm-thick Au film was evaporated onto a thin SOI structure with Si pillars in the SiO2 layer. Surface Au atoms diffuse through Si pillars just under the SiO2 layer and form pyramid structures which are surrounded by one Si(100) and four Si{111} planes. There is no amorphous layer between Si and pyramid crystals. Pyramids are Au or AuSi x single crytals, but crystal directions and structures are different for each pyramid.