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Sample records for si dangling bonds

  1. Tuning the electronic and magnetic properties of the Si nanoribbons through dangling bond

    International Nuclear Information System (INIS)

    Song Yuling; Zhang Yan; Zhang Jianmin; Lu Daobang; Xu Kewei

    2011-01-01

    Combined with three spin configurations, the effects of the dangling bonds on the electronic and magnetic properties of both zigzag edge and armchair edge Si nanoribbions (ZSiNR and ASiNR) have been investigated systematically by the first-principles calculations in the local spin-density function theory. The dangling bonds at one edge or both edges make ZSiNR to transform from ferromagnetic state of the perfect ZSiNR to antiferromagnetic state. However, the dangling bonds at one edge and both edges make ASiNR to transform from nonmagnetic semiconductor of the perfect ASiNR to ferromagnetic and antiferromagnetic metals, respectively. Furthermore, the magnetic moment of the ferromagnetic state increases for the perfect bare one edge and bare both edges successively for either ZSiNR or ASiNR. -- Research Highlights: →Dangling bonds at one or both edges transfer FM ZSiNR to AFM state. →Dangling bonds at one (both edges) transfer nonmagnetic ASiNR to FM (AFM) state. →Magnetic moment of FM SiNRs increases for perfect, bare one and both edges successively.

  2. Influence of silicon dangling bonds on germanium thermal diffusion within SiO{sub 2} glass

    Energy Technology Data Exchange (ETDEWEB)

    Barba, D.; Martin, F.; Ross, G. G. [INRS Centre for Energy, Materials and Telecommunications, 1650 Boul. Lionel-Boulet, Varennes, Québec J3X 1S2 (Canada); Cai, R. S.; Wang, Y. Q. [The Cultivation Base for State Key Laboratory, Qingdao University, Qingdao 266071 (China); Demarche, J.; Terwagne, G. [LARN, Centre de Recherche en Physique de la Matière et du Rayonnement (PMR), University of Namur (FUNDP), B-5000 Namur (Belgium); Rosei, F. [INRS Centre for Energy, Materials and Telecommunications, 1650 Boul. Lionel-Boulet, Varennes, Québec J3X 1S2 (Canada); Center for Self-Assembled Chemical Structures, McGill University, Montreal, Quebec H3A 2K6 (Canada)

    2014-03-17

    We study the influence of silicon dangling bonds on germanium thermal diffusion within silicon oxide and fused silica substrates heated to high temperatures. By using scanning electron microscopy and Rutherford backscattering spectroscopy, we determine that the lower mobility of Ge found within SiO{sub 2}/Si films can be associated with the presence of unsaturated SiO{sub x} chemical bonds. Comparative measurements obtained by x-ray photoelectron spectroscopy show that 10% of silicon dangling bonds can reduce Ge desorption by 80%. Thus, the decrease of the silicon oxidation state yields a greater thermal stability of Ge inside SiO{sub 2} glass, which could enable to considerably extend the performance of Ge-based devices above 1300 K.

  3. Anisotropic electrical conduction and reduction in dangling-bond density for polycrystalline Si films prepared by catalytic chemical vapor deposition

    Science.gov (United States)

    Niikura, Chisato; Masuda, Atsushi; Matsumura, Hideki

    1999-07-01

    Polycrystalline Si (poly-Si) films with high crystalline fraction and low dangling-bond density were prepared by catalytic chemical vapor deposition (Cat-CVD), often called hot-wire CVD. Directional anisotropy in electrical conduction, probably due to structural anisotropy, was observed for Cat-CVD poly-Si films. A novel method to separately characterize both crystalline and amorphous phases in poly-Si films using anisotropic electrical conduction was proposed. On the basis of results obtained by the proposed method and electron spin resonance measurements, reduction in dangling-bond density for Cat-CVD poly-Si films was achieved using the condition to make the quality of the included amorphous phase high. The properties of Cat-CVD poly-Si films are found to be promising in solar-cell applications.

  4. Spectroscopic characterization of a single dangling bond on a bare Si(100)- c ( 4 × 2 ) surface for n - and p -type doping

    KAUST Repository

    Mantega, M.

    2012-07-19

    We investigate the charging state of an isolated single dangling bond formed on an unpassivated Si(100) surface with c(4×2) reconstruction, by comparing scanning tunneling microscopy and spectroscopy analysis with density functional theory calculations. The dangling bond is created by placing a single hydrogen atom on the bare surface with the tip of a scanning tunneling microscope. The H atom passivates one of the dimer dangling bonds responsible for the surface one-dimensional electronic structure. This leaves a second dangling at the reacted surface dimer which breaks the surface periodicity. We consider two possible H adsorption configurations for both the neutral and the doped situation (n- and p-type). In the case of n-doping we find that the single dangling bond state is doubly occupied and the most stable configuration is that with H bonded to the bottom Si atom of the surface dimer. In the case of p-doping the dangling bond is instead empty and the configuration with the H attached to the top atom of the dimer is the most stable. Importantly the two configurations have different scattering properties and phase shift fingerprints. This might open up interesting perspectives for fabricating a switching device by tuning the doping level or by locally charging the single dangling bond state. © 2012 American Physical Society.

  5. Spectroscopic characterization of a single dangling bond on a bare Si(100)- c ( 4 × 2 ) surface for n - and p -type doping

    KAUST Repository

    Mantega, M.; Rungger, I.; Naydenov, B.; Boland, J. J.; Sanvito, S.

    2012-01-01

    We investigate the charging state of an isolated single dangling bond formed on an unpassivated Si(100) surface with c(4×2) reconstruction, by comparing scanning tunneling microscopy and spectroscopy analysis with density functional theory calculations. The dangling bond is created by placing a single hydrogen atom on the bare surface with the tip of a scanning tunneling microscope. The H atom passivates one of the dimer dangling bonds responsible for the surface one-dimensional electronic structure. This leaves a second dangling at the reacted surface dimer which breaks the surface periodicity. We consider two possible H adsorption configurations for both the neutral and the doped situation (n- and p-type). In the case of n-doping we find that the single dangling bond state is doubly occupied and the most stable configuration is that with H bonded to the bottom Si atom of the surface dimer. In the case of p-doping the dangling bond is instead empty and the configuration with the H attached to the top atom of the dimer is the most stable. Importantly the two configurations have different scattering properties and phase shift fingerprints. This might open up interesting perspectives for fabricating a switching device by tuning the doping level or by locally charging the single dangling bond state. © 2012 American Physical Society.

  6. Ultrathin silicon oxynitride layer on GaN for dangling-bond-free GaN/insulator interface.

    Science.gov (United States)

    Nishio, Kengo; Yayama, Tomoe; Miyazaki, Takehide; Taoka, Noriyuki; Shimizu, Mitsuaki

    2018-01-23

    Despite the scientific and technological importance of removing interface dangling bonds, even an ideal model of a dangling-bond-free interface between GaN and an insulator has not been known. The formation of an atomically thin ordered buffer layer between crystalline GaN and amorphous SiO 2 would be a key to synthesize a dangling-bond-free GaN/SiO 2 interface. Here, we predict that a silicon oxynitride (Si 4 O 5 N 3 ) layer can epitaxially grow on a GaN(0001) surface without creating dangling bonds at the interface. Our ab initio calculations show that the GaN/Si 4 O 5 N 3 structure is more stable than silicon-oxide-terminated GaN(0001) surfaces. The electronic properties of the GaN/Si 4 O 5 N 3 structure can be tuned by modifying the chemical components near the interface. We also propose a possible approach to experimentally synthesize the GaN/Si 4 O 5 N 3 structure.

  7. Inhibition of quantum size effects from surface dangling bonds: The first principles study on different morphology SiC nanowires

    Science.gov (United States)

    Li, Yan-Jing; Li, Shu-Long; Gong, Pei; Li, Ya-Lin; Fang, Xiao-Yong; Jia, Ya-Hui; Cao, Mao-Sheng

    2018-06-01

    In recent years, we investigated the structure and photoelectric properties of Silicon carbide nanowires (SiCNWs) with different morphologies and sizes by using the first-principle in density functional theory, and found a phenomenon that is opposite to quantum size effect, namely, the band gap of nanowires increases with the increase of the diameter. To reveal the nature of this phenomenon, we further carry out the passivation of SiCNWs. The results show that the hydrogenated SiCNWs are direct band gap semiconductors, and the band gap decreases with the diameter increasing, which indicates the dangling bonds of the SiCNWs suppress its quantum size effect. The optical properties of SiCNWs with different diameters before and after hydrogenated are compared, we found that these surface dangling bonds lead to spectral shift which is different with quantum size effect of SiCNWs. These results have potential scientific value to deepen the understanding of the photoelectric properties of SiCNWs and to promote the development of optoelectronic devices.

  8. Spin transport in dangling-bond wires on doped H-passivated Si(100)

    International Nuclear Information System (INIS)

    Kepenekian, Mikaël; Robles, Roberto; Lorente, Nicolás; Rurali, Riccardo

    2014-01-01

    New advances in single-atom manipulation are leading to the creation of atomic structures on H-passivated Si surfaces with functionalities important for the development of atomic and molecular based technologies. We perform total-energy and electron-transport calculations to reveal the properties and understand the features of atomic wires crafted by H removal from the surface. The presence of dopants radically change the wire properties. Our calculations show that dopants have a tendency to approach the dangling-bond wires, and in these conditions, transport is enhanced and spin selective. These results have important implications in the development of atomic-scale spintronics showing that boron, and to a lesser extent phosphorous, convert the wires in high-quality spin filters. (paper)

  9. Electrically detected magnetic resonance of carbon dangling bonds at the Si-face 4H-SiC/SiO2 interface

    Science.gov (United States)

    Gruber, G.; Cottom, J.; Meszaros, R.; Koch, M.; Pobegen, G.; Aichinger, T.; Peters, D.; Hadley, P.

    2018-04-01

    SiC based metal-oxide-semiconductor field-effect transistors (MOSFETs) have gained a significant importance in power electronics applications. However, electrically active defects at the SiC/SiO2 interface degrade the ideal behavior of the devices. The relevant microscopic defects can be identified by electron paramagnetic resonance (EPR) or electrically detected magnetic resonance (EDMR). This helps to decide which changes to the fabrication process will likely lead to further increases of device performance and reliability. EDMR measurements have shown very similar dominant hyperfine (HF) spectra in differently processed MOSFETs although some discrepancies were observed in the measured g-factors. Here, the HF spectra measured of different SiC MOSFETs are compared, and it is argued that the same dominant defect is present in all devices. A comparison of the data with simulated spectra of the C dangling bond (PbC) center and the silicon vacancy (VSi) demonstrates that the PbC center is a more suitable candidate to explain the observed HF spectra.

  10. Dangling-bond defect in a-Si:H : Characterization of network and strain effects by first-principles calculation of the EPR parameters

    NARCIS (Netherlands)

    Pfanner, G.; Freysoldt, C.; Neugebauer, J.; Inam, F.; Drabold, D.; Jarolimek, K.; Zeman, M.

    2013-01-01

    The performance of hydrogenated amorphous silicon (a-Si:H) solar cells is severely affected by the light-induced formation of metastable defects in the material (Staebler-Wronski effect). The common notion is that the dangling-bond (db) defect, a threefold coordinated silicon atom, plays a key role

  11. Dangling bonds and crystalline inclusions in amorphous materials

    Energy Technology Data Exchange (ETDEWEB)

    Ferrari, L [Ferrara Univ. (Italy). Ist. di Matematica; Russo, G [Bologna Univ. (Italy). Ist. di Fisica

    1981-02-07

    It is suggested that on the surface of crystalline inclusions dangling bond formation is favoured due to unbalanced local stresses. The energy for bond tearings is probably originated from the exothermic process leading to the crystalline inclusion configuration which is more stable than the original amorphous one. A thermodynamical calculation is performed giving the ratio nsub(k) of crystalline inclusions having k dangling bonds on their surface.

  12. Ab initio characterization of coupling strength for all types of dangling-bond pairs on the hydrogen-terminated Si(100)-2 × 1 surface

    Science.gov (United States)

    Shaterzadeh-Yazdi, Zahra; Sanders, Barry C.; DiLabio, Gino A.

    2018-04-01

    Recent work has suggested that coupled silicon dangling bonds sharing an excess electron may serve as building blocks for quantum-cellular-automata cells and quantum computing schemes when constructed on hydrogen-terminated silicon surfaces. In this work, we employ ab initio density-functional theory to examine the details associated with the coupling between two dangling bonds sharing one excess electron and arranged in various configurations on models of phosphorous-doped hydrogen-terminated silicon (100) surfaces. Our results show that the coupling strength depends strongly on the relative orientation of the dangling bonds on the surface and on the separation between them. The orientation of dangling bonds is determined by the anisotropy of the silicon (100) surface, so this feature of the surface is a significant contributing factor to variations in the strength of coupling between dangling bonds. The results demonstrate that simple models for approximating tunneling, such as the Wentzel-Kramer-Brillouin method, which do not incorporate the details of surface structure, are incapable of providing reasonable estimates of tunneling rates between dangling bonds. The results provide guidance to efforts related to the development of dangling-bond based computing elements.

  13. Search for a metallic dangling-bond wire on n-doped H-passivated semiconductor surfaces

    DEFF Research Database (Denmark)

    Engelund, Mads; Papior, Nick Rübner; Brandimarte, Pedro

    2016-01-01

    We have theoretically investigated the electronic properties of neutral and n-doped dangling bond (DB) quasi-one-dimensional structures (lines) in the Si(001):H and Ge(001):H substrates with the aim of identifying atomic-scale interconnects exhibiting metallic conduction for use in on-surface cir...

  14. Single-Molecule Rotational Switch on a Dangling Bond Dimer Bearing.

    Science.gov (United States)

    Godlewski, Szymon; Kawai, Hiroyo; Kolmer, Marek; Zuzak, Rafał; Echavarren, Antonio M; Joachim, Christian; Szymonski, Marek; Saeys, Mark

    2016-09-27

    One of the key challenges in the construction of atomic-scale circuits and molecular machines is to design molecular rotors and switches by controlling the linear or rotational movement of a molecule while preserving its intrinsic electronic properties. Here, we demonstrate both the continuous rotational switching and the controlled step-by-step single switching of a trinaphthylene molecule adsorbed on a dangling bond dimer created on a hydrogen-passivated Ge(001):H surface. The molecular switch is on-surface assembled when the covalent bonds between the molecule and the dangling bond dimer are controllably broken, and the molecule is attached to the dimer by long-range van der Waals interactions. In this configuration, the molecule retains its intrinsic electronic properties, as confirmed by combined scanning tunneling microscopy/spectroscopy (STM/STS) measurements, density functional theory calculations, and advanced STM image calculations. Continuous switching of the molecule is initiated by vibronic excitations when the electrons are tunneling through the lowest unoccupied molecular orbital state of the molecule. The switching path is a combination of a sliding and rotation motion over the dangling bond dimer pivot. By carefully selecting the STM conditions, control over discrete single switching events is also achieved. Combined with the ability to create dangling bond dimers with atomic precision, the controlled rotational molecular switch is expected to be a crucial building block for more complex surface atomic-scale devices.

  15. Discrete impurity band from surface danging bonds in nitrogen and phosphorus doped SiC nanowires

    Science.gov (United States)

    Li, Yan-Jing; Li, Shu-Long; Gong, Pei; Li, Ya-Lin; Cao, Mao-Sheng; Fang, Xiao-Yong

    2018-04-01

    The electronic structure and optical properties of the nitrogen and phosphorus doped silicon carbide nanowires (SiCNWs) are investigated using first-principle calculations based on density functional theory. The results show doping can change the type of the band gap and improve the conductivity. However, the doped SiCNWs form a discrete impurity levels at the Fermi energy, and the dispersion degree decreases with the diameter increasing. In order to reveal the root of this phenomenon, we hydrogenated the doped SiCNWs, found that the surface dangling bonds were saturated, and the discrete impurity levels are degeneracy, which indicates that the discrete impurity band of the doped SiCNWs is derived from the dangling bonds. The surface passivation can degenerate the impurity levels. Therefore, both doping and surface passivation can better improve the photoelectric properties of the SiCNWs. The result can provide additional candidates in producing nano-optoelectronic devices.

  16. Removal of dangling bonds and surface states on silicon (001) with a monolayer of selenium

    International Nuclear Information System (INIS)

    Tao Meng; Udeshi, Darshak; Basit, Nasir; Maldonado, Eduardo; Kirk, Wiley P.

    2003-01-01

    Dangling bonds and surface states are inherent to semiconductor surfaces. By passivating dangling bonds on the silicon (001) surface with a monolayer of selenium, surface states are removed from the band gap. Magnesium contacts on selenium-passivated silicon (001) behave ohmically, as expected from the work function of magnesium and the electron affinity of silicon. After rapid thermal annealing and hot-plate annealing, magnesium contacts on selenium-passivated silicon (001) show better thermal stability than on hydrogen-passivated silicon (001), which is attributed to the suppression of silicide formation by selenium passivation

  17. Interaction between dangling bonds in vacancy-defects in silicon

    International Nuclear Information System (INIS)

    Caldas, M.J.; Fazzio, A.

    1983-01-01

    The 'defect-molecule' model in the simplest scheme (without configuration interaction) is reviewed and the concept of 'delocalized dangling-bonds' is explorated in the study of the interaction between the unsaturated hybrids of the mono and divacancy in silicon. The 'defect-molecule' hamiltonian is written in parametric form, and the parameters are extracted from full self-consistent calculations for both systems carried out through the MS-Xα molecular cluster model. (Author) [pt

  18. Hydrogen interaction kinetics of Ge dangling bonds at the Si0.25Ge0.75/SiO2 interface

    International Nuclear Information System (INIS)

    Stesmans, A.; Nguyen Hoang, T.; Afanas'ev, V. V.

    2014-01-01

    The hydrogen interaction kinetics of the GeP b1 defect, previously identified by electron spin resonance (ESR) as an interfacial Ge dangling bond (DB) defect occurring in densities ∼7 × 10 12  cm −2 at the SiGe/SiO 2 interfaces of condensation grown (100)Si/a-SiO 2 /Ge 0.75 Si 0.25 /a-SiO 2 structures, has been studied as function of temperature. This has been carried out, both in the isothermal and isochronal mode, through defect monitoring by capacitance-voltage measurements in conjunction with ESR probing, where it has previously been demonstrated the defects to operate as negative charge traps. The work entails a full interaction cycle study, comprised of analysis of both defect passivation (pictured as GeP b1 -H formation) in molecular hydrogen (∼1 atm) and reactivation (GeP b1 -H dissociation) in vacuum. It is found that both processes can be suitably described separately by the generalized simple thermal (GST) model, embodying a first order interaction kinetics description based on the basic chemical reactions GeP b1  + H 2  → GeP b1 H + H and GeP b1 H → GeP b1  + H, which are found to be characterized by the average activation energies E f  = 1.44 ± 0.04 eV and E d  = 2.23 ± 0.04 eV, and attendant, assumedly Gaussian, spreads σE f  = 0.20 ± 0.02 eV and σE d  = 0.15 ± 0.02 eV, respectively. The substantial spreads refer to enhanced interfacial disorder. Combination of the separately inferred kinetic parameters for passivation and dissociation results in the unified realistic GST description that incorporates the simultaneous competing action of passivation and dissociation, and which is found to excellently account for the full cycle data. For process times t a  ∼ 35 min, it is found that even for the optimum treatment temperature ∼380 °C, only ∼60% of the GeP b1 system can be electrically silenced, still far remote from device grade level. This

  19. Electrically detected magnetic resonance study of the Ge dangling bonds at the Ge(1 1 1)/GeO2 interface after capping with Al2O3 layer

    International Nuclear Information System (INIS)

    Paleari, S.; Molle, A.; Accetta, F.; Lamperti, A.; Cianci, E.; Fanciulli, M.

    2014-01-01

    The electrical activity of Ge dangling bonds is investigated at the interface between GeO 2 -passivated Ge(1 1 1) substrate and Al 2 O 3 grown by atomic layer deposition, by means of electrically detected magnetic resonance spectroscopy (EDMR). The Al 2 O 3 /GeO 2 /Ge stacked structure is promising as a mobility booster for the post-Si future electronic devices. EDMR proved to be useful in characterizing interface defects, even at the very low concentrations of state-of-the-art devices ( 10 cm −2 ). In particular, it is shown that capping the GeO 2 -passivated Ge(1 1 1) with Al 2 O 3 has no impact on the microstructure of the Ge dangling bond.

  20. Forming-free performance of a-SiN x :H-based resistive switching memory obtained by oxygen plasma treatment

    Science.gov (United States)

    Zhang, Xinxin; Ma, Zhongyuan; Zhang, Hui; Liu, Jian; Yang, Huafeng; Sun, Yang; Tan, Dinwen; Li, Wei; Xu, Ling; Chen, Kuiji; Feng, Duan

    2018-06-01

    An a-SiN x -based resistive random access memory (RRAM) device with a forming-free characteristic has significant potentials for the industrialization of the next-generation memories. We demonstrate that a forming-free a-SiN x O y RRAM device can be achieved by an oxygen plasma treatment of ultra-thin a-SiN x :H films. Electron spin resonance spectroscopy reveals that Si dangling bonds with a high density (1019 cm‑3) are distributed in the initial state, which exist in the forms of Si2N≡Si·, SiO2≡Si·, O3≡Si·, and N3≡Si·. X-ray photoelectron spectroscopy and temperature-dependent current analyses reveal that the silicon dangling bonds induced by the oxygen plasma treatment and external electric field contribute to the low resistance state (LRS). For the high resistance state (HRS), the rupture of the silicon dangling bond pathway is attributed to the partial passivation of Si dangling bonds by H+ and O2‑. Both LRS and HRS transmissions obey the hopping conduction model. The proposed oxygen plasma treatment, introduced to generate a high density of Si dangling bonds in the SiN x O y :H films, provides a new approach to forming-free RRAM devices.

  1. Electrically detected magnetic resonance study of the Ge dangling bonds at the Ge(1 1 1)/GeO{sub 2} interface after capping with Al{sub 2}O{sub 3} layer

    Energy Technology Data Exchange (ETDEWEB)

    Paleari, S., E-mail: s.paleari6@campus.unimib.it [Dipartimento di Scienza dei Materiali, Università degli Studi di Milano Bicocca, via Cozzi 53, I-20125 Milan (Italy); Molle, A. [Laboratorio MDM, IMM-CNR, Via C. Olivetti 2, I-20864 Agrate Brianza, MB (Italy); Accetta, F. [Dipartimento di Scienza dei Materiali, Università degli Studi di Milano Bicocca, via Cozzi 53, I-20125 Milan (Italy); Lamperti, A.; Cianci, E. [Laboratorio MDM, IMM-CNR, Via C. Olivetti 2, I-20864 Agrate Brianza, MB (Italy); Fanciulli, M., E-mail: marco.fanciulli@unimib.it [Dipartimento di Scienza dei Materiali, Università degli Studi di Milano Bicocca, via Cozzi 53, I-20125 Milan (Italy); Laboratorio MDM, IMM-CNR, Via C. Olivetti 2, I-20864 Agrate Brianza, MB (Italy)

    2014-02-01

    The electrical activity of Ge dangling bonds is investigated at the interface between GeO{sub 2}-passivated Ge(1 1 1) substrate and Al{sub 2}O{sub 3} grown by atomic layer deposition, by means of electrically detected magnetic resonance spectroscopy (EDMR). The Al{sub 2}O{sub 3}/GeO{sub 2}/Ge stacked structure is promising as a mobility booster for the post-Si future electronic devices. EDMR proved to be useful in characterizing interface defects, even at the very low concentrations of state-of-the-art devices (<10{sup 10} cm{sup −2}). In particular, it is shown that capping the GeO{sub 2}-passivated Ge(1 1 1) with Al{sub 2}O{sub 3} has no impact on the microstructure of the Ge dangling bond.

  2. Evolution of the structure and hydrogen bonding configuration in annealed hydrogenated a-Si/a-Ge multilayers and layers

    International Nuclear Information System (INIS)

    Frigeri, C.; Nasi, L.; Serenyi, M.; Khanh, N.Q.; Csik, A.; Szekrenyes, Zs.; Kamaras, K.

    2012-01-01

    Complete text of publication follows. Among the present available renewable energy sources, energy harvesting from sunlight by means of photovoltaic cells is the most attractive one. In order to win over the traditional energy resources both efficiency and cost effectiveness of photovoltaic conversion must be optimized as far as possible. Efficiency is basically improved by the use of multijunction cells containing semiconductors with different band-gap. In this respect, the III-V compounds guarantee the highest efficiency, up to 41.6 %, but they are quite expensive. The latter drawback also affects other compounds like CdTe and CuIn 1-x Ga x Se 2 (CIGS). Si based solar devices have lower efficiency but are much more cost effective. They can use either crystalline or amorphous Si thin layers or Si nanoparticles. As to the thin films, amorphous Si (a-Si) is preferred to crystalline Si as it has a wider band-gap (1.7 instead of 1.1 eV) thus harvesting a larger portion of solar energy. A tandem cell is formed by using a-SiGe which has a smaller band-gap tunable between 1.1 and 1.7 eV depending on the Ge content. The best value should be 1.4 eV since the material properties seem to degrade below this value whilst the photo-conductivity drops after light soaking if the band gap exceeds 1.4 eV. A key issue of amorphous Si, Ge and SiGe is the high density of defects in the band-gap mostly due to dangling bonds whose density is particularly high (even up to 5 x10 19 cm -3 ) since the lattice is significantly disordered with distorted bond angles and lengths. This increases the probability of rupture of the Si-Si (Ge-Ge) bonds, i.e., formation of dangling bonds. Owing to the fact that hydrogen with its single electron structure can close the dangling bonds, their density can be reduced even by 4 orders of magnitude by doping with hydrogen. However, H is unstable in the host lattice. In fact, several findings showed its evolution from the thin layer upon annealing and that

  3. Bond formation in hafnium atom implantation into SiC induced by high-energy electron irradiation

    International Nuclear Information System (INIS)

    Yasuda, H.; Mori, H.; Sakata, T.; Naka, M.; Fujita, H.

    1992-01-01

    Bilayer films of Hf (target atoms)/α-SiC (substrate) were irradiated with 2 MeV electrons in an ultra-high voltage electron microscope (UHVEM), with the electron beam incident on the hafnium layer. As a result of the irradiation, hafnium atoms were implanted into the SiC substrate. Changes in the microstructure and valence electronic states associated with the implantation were studied by a combination of UHVEM and Auger valence electron spectroscopy. The implantation process is summarized as follows. (1) Irradiation with 2 MeV electrons first induces a crystalline-to-amorphous transition in α-SiC. (2) Hafnium atoms which have been knocked-off from the hafnium layer by collision with the 2 MeV electrons are implanted into the resultant amorphous SiC. (3) The implanted hafnium atoms make preferential bonding to carbon atoms. (4) With continued irradiation, the hafnium atoms repeat the displacement along the beam direction and the subsequent bonding with the dangling hybrids of carbon and silicon. The repetition of the displacement and subsequent bonding lead to the deep implantation of hafnium atoms into the SiC substrate. It is concluded that implantation successfully occurs when the bond strength between a constituent atom of a substrate and an injected atom is stronger than that between constituent atoms of a substrate. (Author)

  4. Properties of laser-crystallized polycrystalline SiGe thin films

    Energy Technology Data Exchange (ETDEWEB)

    Weizman, Moshe

    2008-06-06

    In this thesis, structural, electrical, and optical properties of laser-crystallized polycrystalline Si{sub 1-x}Ge{sub x} thin films with 0Si{sub 1-x}Ge{sub x} thin films with 0.3SiGe samples that are exposed to a single laser pulse exhibit a ripple structure that evolves into a hillock structure when the samples are irradiated with additional laser pulses. - It is maintained that the main mechanism behind the structure formation is an instability of the propagating solid-liquid interface during solidification. - The study of defects with electron spin resonance showed that laser-crystallized poly-Si{sub 1-x}Ge{sub x} thin films with 0dangling-bond concentration of about N{sub s}=4 x 10{sup 18} cm{sup -3}, which is roughly independent of the crystallization method and Ge content. The defect density for solid-phase crystallized SiGe films was lower and amounted to N{sub s}=7 x 10{sup 17} cm{sup -3}. - Germanium-rich laser-crystallized poly-SiGe thin films exhibited mostly a broad atypical electric dipole spin resonance (EDSR) signal that was accompanied by a nearly temperature-independent electrical conductivity in the range 20-100 K. - Most likely, the origin of the grain boundary conductance is due to dangling-bond defects and not impurities. Metallic-like conductance occurs when the dangling-bond defect density is above a critical value of about N{sub C} {approx} 10{sup 18} cm{sup -3}. - Laser crystallized poly-Si{sub 1-x}Ge{sub x} thin films with x{>=}0.5 exhibit optical absorption behavior that is characteristic for disordered SiGe, implying that the absorption occurs primarily at the grain boundaries. A sub-band-gap absorption peak was found for

  5. Origin of the high p-doping in F intercalated graphene on SiC

    KAUST Repository

    Cheng, Yingchun; Kaloni, T. P.; Huang, G. S.; Schwingenschlö gl, Udo

    2011-01-01

    and the SiC, which restores the Dirac point in the band structure. Second, saturation of the topmost Si dangling bonds introduces p-doping up to 0.37 eV. Third, F atoms bond covalently to the graphene to enhance the p-doping. Our model explains the highly p

  6. Electronic structure and electron dynamics at Si(100)

    Energy Technology Data Exchange (ETDEWEB)

    Weinelt, M. [Universitaet Erlangen-Nuernberg, Lehrstuhl fuer Festkoerperphysik, Erlangen (Germany); Max-Born-Institut, Berlin (Germany); Kutschera, M.; Schmidt, R.; Orth, C.; Fauster, T. [Universitaet Erlangen-Nuernberg, Lehrstuhl fuer Festkoerperphysik, Erlangen (Germany); Rohlfing, M. [International University Bremen, School of Engineering and Science, P.O. Box 750 561, Bremen (Germany)

    2005-02-01

    The electronic structure and electron dynamics at a Si(100) surface is studied by two-photon photoemission (2PPE). At 90 K the occupied D{sub up} dangling-bond state is located 150{+-}50 meV below the valence-band maximum (VBM) at the center of the surface Brillouin zone anti {gamma} and exhibits an effective hole mass of (0.5{+-}0.15)m{sub e}. The unoccupied D{sub down} band has a local minimum at anti {gamma} at 650{+-}50 meV above the VBM and shows strong dispersion along the dimer rows of the c(4 x 2) reconstructed surface. At 300 K the D{sub down} position shifts comparable to the Si conduction-band minimum by 40 meV to lower energies but the dispersion of the dangling-bond states is independent of temperature. The surface band bending for p-doped silicon is less than 30 meV, while acceptor-type defects cause significant and preparation-dependent band bending on n-doped samples. 2PPE spectra of Si(100) are dominated by interband transitions between the occupied and unoccupied surface states and emission out of transiently and permanently charged surface defects. Including electron-hole interaction in many-body calculations of the quasi-particle band structure leads us to assign a dangling-bond split-off state to a quasi-one-dimensional surface exciton with a binding energy of 130 meV. Electrons resonantly excited to the unoccupied D{sub down} dangling-bond band with an excess energy of about 350 meV need 1.5{+-}0.2 ps to scatter via phonon emission to the band bottom at anti {gamma} and relax within 5 ps with an excited hole in the occupied surface band to form an exciton living for nanoseconds. (orig.)

  7. Adsorption of gas molecules on armchair AlN nanoribbons with a dangling bond defect by using density functional theory

    International Nuclear Information System (INIS)

    Sun, Guodong; Zhao, Peng; Zhang, Wenxue; Li, Hui; He, Cheng

    2017-01-01

    In this paper, the adsorption of gas molecules (CO, NO, O_2, CO_2, and NO_2) on armchair aluminum nitride nanoribbons (AAlNNRs) with a dangling bond defect has been investigated by density functional theory. For all the studied systems, the adsorption geometries, adsorption energies, charge transfer, and electronic structures are discussed. The adsorption energies of O_2, NO_2, and CO_2 are -1.53, -2.24, and -2.88 eV, respectively, corresponding to strong chemisorption. While for CO and NO, the adsorptions are between weak chemisorption and strong physisorption. Moreover, the magnetic property of defective AAlNNR are sensitive to the adsorption of NO_2. Therefore, based on the obtained results, AAlNNRs with a dangling bond defect is promising for using in gas sensor devices to detect NO_2. - Highlights: • The adsorption properties of gas molecules on defective AAlNNRs are performed by DFT. • The adsorption of O_2, NO_2, and CO_2 on defective AAlNNRs are strong chemisorption. • The magnetic property of defective AAlNNRs are sensitive to the adsorption of NO_2. • The defective AAlNNRs is promising in gas sensor devices to detect and capture NO_2.

  8. Low-temperature Au/a-Si wafer bonding

    International Nuclear Information System (INIS)

    Jing, Errong; Xiong, Bin; Wang, Yuelin

    2011-01-01

    The Si/SiO 2 /Ti/Au–Au/Ti/a-Si/SiO 2 /Si bonding structure, which can also be used for the bonding of non-silicon material, was investigated for the first time in this paper. The bond quality test showed that the bond yield, bond repeatability and average shear strength are higher for this bonding structure. The interfacial microstructure analysis indicated that the Au-induced crystallization of the amorphous silicon process leads to big Si grains extending across the bond interface and Au filling the other regions of the bond interface, which result into a strong and void-free bond interface. In addition, the Au-induced crystallization reaction leads to a change in the IR images of the bond interface. Therefore, the IR microscope can be used to evaluate and compare the different bond strengths qualitatively. Furthermore, in order to verify the superiority of the bonding structure, the Si/SiO 2 /Ti/Au–a-Si/SiO 2 /Si (i.e. no Ti/Au layer on the a-Si surface) and Si/SiO 2 /Ti/Au–Au/Ti/SiO 2 /Si bonding structures (i.e. Au thermocompression bonding) were also investigated. For the Si/SiO 2 /Ti/Au–a-Si/SiO 2 /Si bonding structure, the poor bond quality is due to the native oxide layer on the a-Si surface, and for the Si/SiO 2 /Ti/Au–Au/Ti/SiO 2 /Si bonding structure, the poor bond quality is caused by the wafer surface roughness which prevents intimate contact and limits the interdiffusion at the bond interface.

  9. Effect of Dangling Bonds on De-Poling Time for Polymeric Electric Field Optical Sensors

    Directory of Open Access Journals (Sweden)

    Amir R. Ali

    2018-01-01

    Full Text Available This paper investigates the possible chemical changes in polydimethylsiloxane (PDMS caused by two different techniques of fabrication for ultra-sensitive electric field optical sensors. The sensing element is a micro-sphere made from 60:1 PDMS (60 parts base silicon elastomer to one part polymer curing agent by volume. The measurement principle is based on the morphology dependent resonances (MDR shifts of the micro-sphere. We present the effects of curing and poling of polymer micro-spheres used as optical sensors. The degree of curing leads to changes in the de-poling time which results from dangling bonds in the polymeric chains. Consequently, the longevity of the sensitivity of the sensor can extended by two orders of magnitude. An analysis is carried out along with preliminary experiments to investigate that behavior.

  10. Precise control of Si(001) initial oxidation by translational kinetic energy of O2 molecules

    International Nuclear Information System (INIS)

    Teraoka, Yuden; Yoshigoe, Akitaka

    2002-01-01

    The influence of translation kinetic energy of incident O 2 molecules on the passive oxidation of the clean Si(001) surface and the partially oxidized-Si(001) surface has been studied by high-resolution photoemission spectroscopy using synchrotron radiation. The incident energy of O 2 molecules was controlled up to 3 eV by a supersonic seeded molecular beam technique. Although two incident energy thresholds (1.0 eV and 2.6 eV) have been determined for the partially oxidized-surface oxidation in accordance with the first-principle calculation, the monotonic increase of oxygen saturation coverage was observed for the clean surface oxidation. The difference is caused by the initial dangling bond termination (Si-H and Si-OH) on the partially oxidized surface. Si-2p and O-1s photoemission spectra measured at representative incident energies showed the incident-energy-induced oxidation at the back bonds of Si dimers and the second-layer (subsurface) Si atoms. Moreover, the low-and high-binding-energy components in the O-1s photoemission spectra were assigned to bridge site oxygen and dangling bond site oxygen for the partially oxidized-surface oxidation. (author)

  11. EPR parameters of E centers inν-SiO2 from first-principles calculations

    International Nuclear Information System (INIS)

    Giacomazzi, Luigi; Martin-Samos, L.; Boukenter, A.; Ouerdane, Y.; Girard, S.; Richard, N.

    2014-01-01

    A first-principles investigation of E' centers in vitreous silica (ν-SiO 2 ) based on calculations of the electron paramagnetic resonance (EPR) parameters is presented. The EPR parameters are obtained by exploiting the gauge including projector augmented wave method as implemented in the QUANTUM-ESPRESSO package. First, we analyze the EPR parameters of a large number of Si 2 dimers. The g tensor of the Si 2 dimers is shown to possess an average rhombic symmetry and larger g principal values with respect to those observed, e.g., for the E 'γ center in silica. Furthermore, the g principal values clearly show a linear trend with the Si-Si dimer length. Our results suggest that the Si 2 dimers could correspond to an unidentified paramagnetic center, though occasionally the calculated g principal values of the Si 2 dimer might be compatible with those found experimentally for the E' δ center. Next, we generate non dimer configurations by a procedure involving structural relaxations in the subsequent positively charged states. In particular, puckered, un-puckered, doubly puckered, and forward-oriented configurations are generated. The distributions of the calculated EPR parameters of the puckered and un-puckered configurations further support the assignment of the E' γ center to an unpaired spin localized at a threefold coordinated silicon dangling bond. Moreover, by analyzing Fermi contacts and g tensors of the puckered and forward-oriented configurations, we suggest the assignment of the E' α center to the latter type of configurations. This work also suggests that the differences in the EPR parameters of E' α and E' γ centers mainly arise from the strained geometry of the silicon dangling bond. In the forward-oriented configurations, one Si-O bond is about 0.2 Angstroms longer than the remaining two, whereas in the silicon dangling bond of the puckered and un-puckered configurations, all three bonds have a length of ≅1

  12. Structure and chemistry of passivated SiC/SiO{sub 2} interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Houston Dycus, J.; Xu, Weizong; LeBeau, James M. [Department of Materials Science and Engineering, North Carolina State University, Raleigh, North Carolina 27695-7907 (United States); Lichtenwalner, Daniel J.; Hull, Brett; Palmour, John W. [Power Devices R& D, Wolfspeed, A Cree Company, Research Triangle Park, North Carolina 27709 (United States)

    2016-05-16

    Here, we report on the chemistry and structure of 4H-SiC/SiO{sub 2} interfaces passivated either by nitric oxide annealing or Ba deposition. Using aberration corrected scanning transmission electron microscopy and spectroscopy, we find that Ba and N remain localized at SiC/SiO{sub 2} interface after processing. Further, we find that the passivating species can introduce significant changes to the near-interface atomic structure of SiC. Specifically, we quantify significant strain for nitric oxide annealed sample where Si dangling bonds are capped by N. In contrast, strain is not observed at the interface of the Ba treated samples. Finally, we place these results in the context of field effect mobility.

  13. Si-to-Si wafer bonding using evaporated glass

    DEFF Research Database (Denmark)

    Reus, Roger De; Lindahl, M.

    1997-01-01

    Anodic bonding of Si to Si four inch wafers using evaporated glass was performed in air at temperatures ranging from 300°C to 450°C. Although annealing of Si/glass structures around 340°C for 15 minutes eliminates stress, the bonded wafer pairs exhibit compressive stress. Pull testing revealed...

  14. Structural And Energetic Changes of Si (100 Surface With Fluorine in Presence of Water – A Density Functional Study

    Directory of Open Access Journals (Sweden)

    Takeo Ebina

    2001-05-01

    Full Text Available Abstract: We report density functional electronic structure calculations to monitor the change in the surface characteristics of the Si (100-2x1 surface after fluorination followed by interaction with water. Embedded finite silicon clusters are used to model an extended Si (100-2x1 surface. Two high symmetry pathways and subsequent adsorption sites were examined: (i adsorption of an fluorine atom directing onto a silicon dangling bond to form a monocoordinated fluorine atom (ii adsorption of a fluorine atom directing on top of silicon dimer to form a bridging dicoordinated fluorine atom. However, in the later case we find that no barrier exists for the bridging fluorine atom to slide towards silicon dimer dangling bond to form more stable mono coordinated Si-F bond. We calculated activation barriers and equilibrium surface configuration as a function of fluorine coverage upto 2.0 ML. We compared the stability of the fluorinated surface. The results were compared with existing experimental and theoretical results. The reaction of water with HF treated Si surface is monitored. It produces, as a first step, the exchange of Si-F with water to form Si-OH groups reducing the concentration of the fluorine on the surface, followed by a rapture of Si-Si bonds and finally the Si-O-Si bridge formation in the lattice.

  15. Origin of the high p-doping in F intercalated graphene on SiC

    KAUST Repository

    Cheng, Yingchun

    2011-08-04

    The atomic and electronic structures of F intercalated epitaxialgraphene on a SiC(0001) substrate are studied by first-principles calculations. A three-step fluorination process is proposed. First, F atoms are intercalated between the graphene and the SiC, which restores the Dirac point in the band structure. Second, saturation of the topmost Si dangling bonds introduces p-doping up to 0.37 eV. Third, F atoms bond covalently to the graphene to enhance the p-doping. Our model explains the highly p-doped state of graphene on SiC after fluorination [A. L. Walter et al., Appl. Phys. Lett. 98, 184102 (2011)].

  16. Detection of subsurface core-level shifts in Si 2p core-level photoemission from Si(111)-(1x1):As

    Energy Technology Data Exchange (ETDEWEB)

    Paggel, J.J. [Philipps-Universitaet Marburg (Germany); Hasselblatt, M.; Horn, K. [Fritz-Haber Institut der Max-Planck-Gesellschraft, Berlin (Germany)] [and others

    1997-04-01

    The (7 x 7) reconstruction of the Si(111) surface arises from a lowering energy through the reduction of the number of dangling bonds. This reconstruction can be removed by the adsorption of atoms such as hydrogen which saturate the dangling bonds, or by the incorporation of atoms, such as arsenic which, because of the additional electron it possesses, can form three bonds and a nonreactive lone pair orbital from the remaining two electrons. Core and valence level photoemission and ion scattering data have shown that the As atoms replace the top silicon atoms. Previous core level spectra were interpreted in terms of a bulk and a single surface doublet. The authors present results demonstrate that the core level spectrum contains two more lines. The authors assign these to subsurface silicon layers which also experience changes in the charge distribution when a silicon atom is replaced by an arsenic atom. Subsurface core level shifts are not unexpected since the modifications of the electronic structure and/or of photohole screening are likely to decay into the bulk and not just to affect the top-most substrate atoms. The detection of subsurface components suggests that the adsorption of arsenic leads to charge flow also in the second double layer of the Si(111) surface. In view of the difference in atomic radius between As and Si, it was suggested that the (1 x 1): As surface is strained. The presence of charge rearrangement up to the second double layer implies that the atomic coordinates also exhibit deviations from their ideal Si(111) counterparts, which might be detected through a LEED I/V or photoelectron diffraction analysis.

  17. Comparison between radical- and energetic ion-induced growth of SiCxNy films in plasma immersion ion implantation and deposition

    International Nuclear Information System (INIS)

    Afanasyev-Charkin, I.V.; Nastasi, M.

    2004-01-01

    Ternary SiC x N y compounds are materials with some remarkable properties such as high oxidation resistance and high hardness. In this work we compare the properties of SiC x N y films obtained using radio-frequency (rf) and pulsed glow discharge (PGD) plasmas with combinations of SiH 4 , C 2 H 2 , N 2 , and Ar source gases. The pulsed voltage used for the rf deposition was 200 V and for the PGD deposition it was 4 kV. During the rf growth, the growth takes place mostly by attaching neutral radicals to form chemical bonds. In the PGD method, the deposition takes place by subplantation and surface activation by energetic ions. We show that in the case of low-energy RF deposition, a high relative number of C-N bonds with sp 3 hybridization is formed and very few Si-C bonds can be observed. Apparently the growth of carbon nitride and silicon nitride networks takes place independently. This indicates that SiH 3 radicals attach to the dangling bonds of silicon and nitrogen, whereas C 2 H radicals attach to the dangling bonds of carbon and nitrogen. During pulsed glow discharge deposition, bonds between all three components are formed apparently by means of subplantation and damage-induced disorder. The hardness of the PGD films exceed that of the RF films, showing that to form a dense SiC x N y film one has to either supply energy during the growth of the films by heating the substrate, as in the case of chemical vapor deposition or by using energetic ions

  18. Optically induced paramagnetism in amorphous hydrogenated silicon nitride thin films

    International Nuclear Information System (INIS)

    Warren, W.L.; Kanicki, J.; Buchwald, W.R.; Rong, F.C.; Harmatz, M.

    1992-01-01

    This paper reports that the creation mechanisms of Si and N dangling bond defect centers in amorphous hydrogenated silicon nitride thin films by ultra-violet (UV) illumination are investigated. The creation efficiency and density of Si centers in the N-rich films are independent of illumination temperature, strongly suggesting that the creation mechanism of the spins in electronic in nature, i.e., a charge transfer mechanism. However, our results suggest that the creation of the Si dangling bond in the Si-rich films are different. Last, we find that the creation of the N dangling-bond in N-rich films can be fit to a stretched exponential time dependence, which is characteristic of dispersive charge transport

  19. Optical second-harmonic and reflectance-anisotropy spectroscopy of molecular adsorption at Si(001) step-edges

    Energy Technology Data Exchange (ETDEWEB)

    Ehlert, Robert; Kwon, Jinhee; Downer, Michael C. [University of Texas at Austin, Department of Physics, Austin, TX 78712-1081 (United States)

    2008-07-01

    Reflectance-anisotropy spectroscopy (RAS) and spectroscopic second harmonic generation (SHG) are used to probe a single-domain reconstructed stepped Si(001) surface offcut 6 toward[110] before and after dissociative adsorption of H{sub 2} at the D{sub B} step edges. Preliminary analysis with a simplified bond hyperpolarizability model supports the mutual consistency of RA and SHG spectra and suggests that hydrogen termination redistributes oscillator strength from the chemically active step dangling bond into the step back bonds. The data provide a benchmark for first-principles calculations of the optical response of stepped Si surfaces to step edge molecular adsorption. (copyright 2008 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  20. Electronic structure and bonding in the ternary silicide YNiSi3

    International Nuclear Information System (INIS)

    Sung, Gi Hong; Kang, Dae Bok

    2003-01-01

    An analysis of the electronic structure and bonding in the ternary silicide YNiSi 3 is made, using extended Hueckel tight-binding calculations. The YNiSi 3 structure consists of Ni-capped Si 2 dimer layers and Si zigzag chains. Significant bonding interactions are present between the silicon atoms in the structure. The oxidation state formalism of (Y 3+ )(Ni 0 )(Si 3 ) 3- for YNiSi 3 constitutes a good starting point to describe its electronic structure. Si atoms receive electrons form the most electropositive Y in YNiSi 3 , and Ni 3d and Si 3p states dominate below the Fermi level. There is an interesting electron balance between the two Si and Ni sublattices. Since the π orbitals in the Si chain and the Ni d and s block levels are almost completely occupied, the charge balance for YNiSi 3 can be rewritten as (Y 3+ )(Ni 2- )(Si 2- )(Si-Si) + , making the Si 2 layers oxidized. These results suggest that the Si zigzag chain contains single bonds and the Si 2 double layer possesses single bonds within a dimer with a partial double bond character. Stronger Si-Si and Ni-Si bonding interactions are important for giving stability to the structure, while essentially no metal-metal bonding exists at all. The 2D metallic behavior of this compound is due to the Si-Si interaction leading to dispersion of the several Si 2 π bands crossing the Fermi level in the plane perpendicular to the crystallographic b axis

  1. Offset-gated poly-Si TFTs using in-situ fluorine passivation and excimer laser doping

    International Nuclear Information System (INIS)

    Jung, Sang Hoon; Kim, Cheon Hong; Yoo, Juhn Suk; Han, Min Koo

    2000-01-01

    A new low-temperature poly-Si thin film transistor (TFT) fabrication method employing in-situ fluorine passivation and excimer-laser doping is proposed to fabricate offset-gated poly-Si TFTs. In the new process, the crystallization, the in-situ fluorine passivation of the active layer, and the doping of the source/drain region are performed simultaneously with only one step of excimer laser annealing while the conventional fabrication method requires two laser annealing steps. Employing phosphosilicate glass (PSG) films as a diffusion source, we successfully accomplished excimer laser doping. The subthreshold and the on-state characteristics of the device with in-situ fluorine passivation were considerably improved. This improvement was due to the fluorine passivation effects, which cured dangling bonds and strained bonds in the poly-Si channel, the offset region, and the SiO 2 /poly-Si interface

  2. Offset-gated poly-Si TFTs using in-situ fluorine passivation and excimer laser doping

    CERN Document Server

    Jung, S H; Yoo, J S; Han, M K

    2000-01-01

    A new low-temperature poly-Si thin film transistor (TFT) fabrication method employing in-situ fluorine passivation and excimer-laser doping is proposed to fabricate offset-gated poly-Si TFTs. In the new process, the crystallization, the in-situ fluorine passivation of the active layer, and the doping of the source/drain region are performed simultaneously with only one step of excimer laser annealing while the conventional fabrication method requires two laser annealing steps. Employing phosphosilicate glass (PSG) films as a diffusion source, we successfully accomplished excimer laser doping. The subthreshold and the on-state characteristics of the device with in-situ fluorine passivation were considerably improved. This improvement was due to the fluorine passivation effects, which cured dangling bonds and strained bonds in the poly-Si channel, the offset region, and the SiO sub 2 /poly-Si interface.

  3. Surface Defect Passivation and Reaction of c-Si in H2S.

    Science.gov (United States)

    Liu, Hsiang-Yu; Das, Ujjwal K; Birkmire, Robert W

    2017-12-26

    A unique passivation process of Si surface dangling bonds through reaction with hydrogen sulfide (H 2 S) is demonstrated in this paper. A high-level passivation quality with an effective minority carrier lifetime (τ eff ) of >2000 μs corresponding to a surface recombination velocity of passivation by monolayer coverage of S on the Si surface. However, S passivation of the Si surface is highly unstable because of thermodynamically favorable reaction with atmospheric H 2 O and O 2 . This instability can be eliminated by capping the S-passivated Si surface with a protective thin film such as low-temperature-deposited amorphous silicon nitride.

  4. Mechanism of bonding and debonding using surface activated bonding method with Si intermediate layer

    Science.gov (United States)

    Takeuchi, Kai; Fujino, Masahisa; Matsumoto, Yoshiie; Suga, Tadatomo

    2018-04-01

    Techniques of handling thin and fragile substrates in a high-temperature process are highly required for the fabrication of semiconductor devices including thin film transistors (TFTs). In our previous study, we proposed applying the surface activated bonding (SAB) method using Si intermediate layers to the bonding and debonding of glass substrates. The SAB method has successfully bonded glass substrates at room temperature, and the substrates have been debonded after heating at 450 °C, in which TFTs are fabricated on thin glass substrates for LC display devices. In this study, we conducted the bonding and debonding of Si and glass in order to understand the mechanism in the proposed process. Si substrates are also successfully bonded to glass substrates at room temperature and debonded after heating at 450 °C using the proposed bonding process. By the composition analysis of bonding interfaces, it is clarified that the absorbed water on the glass forms interfacial voids and cause the decrease in bond strength.

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

    Science.gov (United States)

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

    2017-07-01

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

  6. Peierls instability as the insulating origin of the Na/Si(111)-(3 × 1) surface with a Na coverage of 2/3 monolayers

    Science.gov (United States)

    Kang, Myung Ho; Kwon, Se Gab; Jung, Sung Chul

    2018-03-01

    Density functional theory (DFT) calculations are used to investigate the insulating origin of the Na/Si(111)-(3 × 1) surface with a Na coverage of 2/3 monolayers. In the coverage definition, one monolayer refers to one Na atom per surface Si atom, so this surface contains an odd number of electrons (i.e., three Si dangling-bond electrons plus two Na electrons) per 3 × 1 unit cell. Interestingly, this odd-electron surface has been ascribed to a Mott-Hubbard insulator to account for the measured insulating band structure with a gap of about 0.8 eV. Here, we instead propose a Peierls instability as the origin of the experimental band gap. The concept of Peierls instability is fundamental in one-dimensional metal systems but has not been taken into account in previous studies of this surface. Our DFT calculations demonstrate that the linear chain structure of Si dangling bonds in this surface is energetically unstable with respect to a × 2 buckling modulation, and the buckling-induced band gap of 0.79 eV explains well the measured insulating nature.

  7. Polycrystalline Si nanoparticles and their strong aging enhancement of blue photoluminescence

    Science.gov (United States)

    Yang, Shikuan; Cai, Weiping; Zeng, Haibo; Li, Zhigang

    2008-07-01

    Nearly spherical polycrystalline Si nanoparticles with 20 nm diameter were fabricated based on laser ablation of silicon wafer immersed in sodium dodecyl sulfate aqueous solution. Such Si nanoparticles consist of disordered areas and ultrafine grains of 3 nm in mean size and exhibit significant photoluminescence in blue region. Importantly, aging at ambient air leads to continuing enhancement of the emission (more than 130 times higher in 16 weeks) showing stable and strong blue emission. This aging enhancement is attributed to progressive passivation of nonradiative Pb centers corresponding to silicon dangling bonds on the particles' surface. This study could be helpful in pushing Si into optoelectronic field and Si-based full color display, biomedical tagging, and flash memories.

  8. UV-VUV laser induced phenomena in SiO2 glass

    International Nuclear Information System (INIS)

    Kajihara, Koichi; Ikuta, Yoshiaki; Oto, Masanori; Hirano, Masahiro; Skuja, Linards; Hosono, Hideo

    2004-01-01

    Creation and annihilation of point defects were studied for SiO 2 glass exposed to ultraviolet (UV) and vacuum UV (VUV) lights to improve transparency and radiation toughness of SiO 2 glass to UV-VUV laser light. Topologically disordered structure of SiO 2 glass featured by the distribution of Si-O-Si angle is a critical factor degrading transmittance near the fundamental absorption edge. Doping with terminal functional groups enhances the structural relaxation and reduces the number of strained Si-O-Si bonds by breaking up the glass network without creating the color centers. Transmittance and laser toughness of SiO 2 glass for F 2 laser is greatly improved in fluorine-doped SiO 2 glass, often referred as 'modified silica glass'. Interstitial hydrogenous species are mobile and reactive at ambient temperature, and play an important role in photochemical reactions induced by exposure to UV-VUV laser light. They terminate the dangling-bond type color centers, while enhancing the formation of the oxygen vacancies. These findings are utilized to develop a deep-UV optical fiber transmitting ArF laser photons with low radiation damage

  9. Synthesis and characterization of polyureasilazane derived SiCN ceramics

    International Nuclear Information System (INIS)

    Andronenko, Sergey I.; Stiharu, Ion; Misra, Sushil K.

    2006-01-01

    Samples of SiCN ceramics were synthesized by thermal treatment of commercially available CERASET TM polyureasilazane, used as liquid-polymer precursor, at pyrolysis temperatures of 1000, 1050, 1100, 1150, and 1200 deg. C. Electron paramagnetic resonance (EPR) signals due to sp 2 -hybridized carbon-related dangling bonds were recorded over the 4-300 K temperature range at X band (9.6 GHz), and the spectra showed the presence of an intense EPR line with g=2.0027 at room temperature for all samples; at liquid helium temperature an additional line was seen present as a shoulder to main line. These two signals are due to carbon-related dangling bonds present as (i) defects on the free-carbon phase and (ii) within the bulk of SiCN ceramic network. The value of the antiferromagnetic exchange constant between dangling bonds in the various samples, not hitherto available in the literature, was estimated from the temperature variation of the EPR linewidth to be anywhere from J=-12 to J=-15 K in the samples synthesized at 1000, 1100, and 1150 deg. C. The EPR linewidth of the samples decreased with increasing pyrolysis temperature of a sample, being 0.07 mT at X band at room temperature for the samples synthesized at 1150 and 1200 deg. C, which can be used potentially as stable g markers, due to their very narrow linewidth. The W-band (95 GHz) room-temperature spectrum of the sample pyrolyzed at 1100 deg. C exhibited only one line consistent with the X-band spectrum. At higher frequency of G band (170 GHz) the EPR spectra are better resolved, clearly showing the presence of a strong (g=2.0027) and a weak (g=2.0032) EPR line at room temperature, and the latter corresponds to the line present at X band as shoulder at liquid-helium temperature. In addition, nuclear magnetic resonance measurements were carried out to confirm the existence of free-carbon phase and oxygen atoms in the samples

  10. An investigation of hydrogenized amorphous Si structures with Doppler broadening positron annihilation techniques

    International Nuclear Information System (INIS)

    Petkov, M.P.; Marek, T.; Asoka-Kumar, P.; Lynn, K.G.; Crandall, R.S.; Mahan, A.H.

    1998-01-01

    In this letter, we examine the feasibility of applying positron annihilation spectroscopy to the study of hydrogenized amorphous silicon (a-Si:H)-based structures produced by chemical vapor deposition techniques. The positron probe, sensitive to open volume formations, is used to characterize neutral and negatively charged silicon dangling bonds, typical for undoped and n-doped a-Si:H, respectively. Using depth profiling along the growth direction a difference was observed in the electronic environment of these defects, which enables their identification in a p-i-n device. copyright 1998 American Institute of Physics

  11. Research progress of III-V laser bonding to Si

    Science.gov (United States)

    Bo, Ren; Yan, Hou; Yanan, Liang

    2016-12-01

    The vigorous development of silicon photonics makes a silicon-based light source essential for optoelectronics' integration. Bonding of III-V/Si hybrid laser has developed rapidly in the last ten years. In the tireless efforts of researchers, we are privileged to see these bonding methods, such as direct bonding, medium adhesive bonding and low temperature eutectic bonding. They have been developed and applied to the research and fabrication of III-V/Si hybrid lasers. Some research groups have made remarkable progress. Tanabe Katsuaki of Tokyo University successfully implemented a silicon-based InAs/GaAs quantum dot laser with direct bonding method in 2012. They have bonded the InAs/GaAs quantum dot laser to the silicon substrate and the silicon ridge waveguide, respectively. The threshold current of the device is as low as 200 A/cm2. Stevan Stanković and Sui Shaoshuai successfully produced a variety of hybrid III-V/Si laser with the method of BCB bonding, respectively. BCB has high light transmittance and it can provide high bonding strength. Researchers of Tokyo University and Peking University have realized III-V/Si hybrid lasers with metal bonding method. We describe the progress in the fabrication of III-V/Si hybrid lasers with bonding methods by various research groups in recent years. The advantages and disadvantages of these methods are presented. We also introduce the progress of the growth of III-V epitaxial layer on silicon substrate, which is also a promising method to realize silicon-based light source. I hope that readers can have a general understanding of this field from this article and we can attract more researchers to focus on the study in this field.

  12. Impact of SiO2 on Al–Al thermocompression wafer bonding

    International Nuclear Information System (INIS)

    Malik, Nishant; Finstad, Terje G; Schjølberg-Henriksen, Kari; Poppe, Erik U; Taklo, Maaike M V

    2015-01-01

    Al–Al thermocompression bonding suitable for wafer level sealing of MEMS devices has been investigated. This paper presents a comparison of thermocompression bonding of Al films deposited on Si with and without a thermal oxide (SiO 2 film). Laminates of diameter 150 mm containing device sealing frames of width 200 µm were realized. The wafers were bonded by applying a bond force of 36 or 60 kN at bonding temperatures ranging from 300–550 °C for bonding times of 15, 30 or 60 min. The effects of these process variations on the quality of the bonded laminates have been studied. The bond quality was estimated by measurements of dicing yield, tensile strength, amount of cohesive fracture in Si and interfacial characterization. The mean bond strength of the tested structures ranged from 18–61 MPa. The laminates with an SiO 2 film had higher dicing yield and bond strength than the laminates without SiO 2 for a 400 °C bonding temperature. The bond strength increased with increasing bonding temperature and bond force. The laminates bonded for 30 and 60 min at 400 °C and 60 kN had similar bond strength and amount of cohesive fracture in the bulk silicon, while the laminates bonded for 15 min had significantly lower bond strength and amount of cohesive fracture in the bulk silicon. (paper)

  13. Anisotropic chemical etching of semipolar {101-bar 1-bar}/{101-bar +1} ZnO crystallographic planes: polarity versus dangling bonds

    International Nuclear Information System (INIS)

    Palacios-Lidon, E; Perez-GarcIa, B; Colchero, J; Vennegues, P; Zuniga-Perez, J; Munoz-Sanjose, V

    2009-01-01

    ZnO thin films grown by metal-organic vapor phase epitaxy along the nonpolar [112-bar] direction and exhibiting semipolar {101-bar 1-bar}/{101-bar +1} facets have been chemically etched with HCl. In order to get an insight into the influence of the ZnO wurtzite structure in the chemical reactivity of the material, Kelvin probe microscopy and convergent beam electron diffraction have been employed to unambiguously determine the absolute polarity of the facets, showing that {101-bar +1} facets are unstable upon etching in an HCl solution and transform into (000+1)/{101-bar 1-bar} planes. In contrast, {101-bar 1-bar} undergo homogeneous chemical etching perpendicular to the initial crystallographic plane. The observed etching behavior has been explained in terms of surface oxygen dangling bond density, suggesting that the macroscopic polarity plays a secondary role in the etching process.

  14. Physics of Schottky-barrier change by segregation and structural disorder at metal/Si interfaces: First-principles study

    International Nuclear Information System (INIS)

    Nakayama, T.; Kobinata, K.

    2012-01-01

    Schottky-barrier changes by the segregation and structural disorder are studied using the first-principles calculations and adopting Au/Si interface. The Schottky barrier for electrons simply decreases as increasing the valency of segregated atoms from II to VI families, which variation is shown closely related to how the Si atoms are terminated at the interface. On the other hand, the structural disorders (defects) prefer to locate near the interface and the Schottky barrier for hole carriers does not change in cases of Si vacancy and Au substitution, while it increases in cases of Si and Au interstitials reflecting the appearance of Si dangling bonds.

  15. Dependence of open-circuit voltage of SnO2-nSi solar cells; SnO2-nSi taiyo denchi no sanka ondo menhoi izonsei

    Energy Technology Data Exchange (ETDEWEB)

    Shinoda, S; Shimizu, A; Yano, K; Kasuga, M [Yamanashi University, Yamanashi (Japan). Faculty of Engineering

    1997-11-25

    Although metal(or semiconductor)-semiconductor solar cells, SnO2-nSi solar cell for example, are superior in cost and efficiency, its barrier height and open-circuit voltage V(oc) are lower than those of p-n junctions. To improve these defects, study was made on the dependence of V(oc) on oxidation temperature and surface orientation using various solar cells prepared from (100)Si and (111)Si under various oxidation conditions. As a result, the density of surface states increases with a decrease in oxidation temperature of Si substrates, resulting in an increase in diode factor and V(oc). In this case, since oxide films are extremely thin and contribution of non-terminated bonds is large in the initial oxidation stage, the quantity of dangling bonds is larger in (100) plane than (111) plane, resulting in an increase in diode factor and V(oc). Since the surface energy level (the degree of electrons dominated by acceptor-like surface state from this level to the top of a valence band) of (100) Si is lower than that of (111) Si, the effective barrier height and V(oc) increase. 28 refs., 6 figs., 2 tabs.

  16. Hydrogenation of graphene nanoflakes and C-H bond dissociation of hydrogenated graphene nanoflakes: a density functional theory study

    Institute of Scientific and Technical Information of China (English)

    Sheng Tao; Hui-Ting Liu; Liu-Ming Yan; Bao-Hua Yue; Ai-Jun Li

    2017-01-01

    The Gibbs free energy change for the hydrogenation of graphene nanoflakes Cn (n =24,28,30 and 32) and the C-H bond dissociation energy of hydrogenated graphene nanoflakes CnHm (n =24,28,30 and 32;and m =1,2 and 3) are evaluated using density functional theory calculations.It is concluded that the graphene nanoflakes and hydrogenated graphene nanoflakes accept the ortharyne structure with peripheral carbon atoms bonded via the most triple bonds and leaving the least unpaired dangling electrons.Five-membered rings are formed at the deep bay sites attributing to the stabilization effect from the pairing of dangling electrons.The hydrogenation reactions which eliminate one unpaired dangling electron and thus decrease the overall multiplicity of the graphene nanoflakes or hydrogenated graphene nanoflakes are spontaneous with negative or near zero Gibbs free energy change.And the resulting C-H bonds are stable with bond dissociation energy in the same range as those of aromatic compounds.The other C-H bonds are not as stable attributing to the excessive unpaired dangling electrons being filled into the C-H anti-bond orbital.

  17. Site-specific forest-assembly of single-wall carbon nanotubes on electron-beam patterned SiOx/Si substrates

    International Nuclear Information System (INIS)

    Wei Haoyan; Kim, Sang Nyon; Kim, Sejong; Huey, Bryan D.; Papadimitrakopoulos, Fotios; Marcus, Harris L.

    2008-01-01

    Based on electron-beam direct writing on the SiO x /Si substrates, favorable absorption sites for ferric cations (Fe 3+ ions) were created on the surface oxide layer. This allowed Fe 3+ -assisted self-assembled arrays of single-wall carbon nanotube (SWNT) probes to be produced. Auger investigation indicated that the incident energetic electrons depleted oxygen, creating more dangling bonds around Si atoms at the surface of the SiO x layer. This resulted in a distinct difference in the friction forces from unexposed regions as measured by lateral force microscopy (LFM). Atomic force microscopy (AFM) affirmed that the irradiated domains absorbed considerably more Fe 3+ ions upon immersion into pH 2.2 aqueous FeCl 3 solution. This rendered a greater yield of FeO(OH)/FeOCl precipitates, primarily FeO(OH), upon subsequent washing with lightly basic dimethylformamide (DMF) solution. Such selective metal-functionalization established the basis for the subsequent patterned forest-assembly of SWNTs as demonstrated by resonance Raman spectroscopy

  18. The Au/Si eutectic bonding compatibility with KOH etching for 3D devices fabrication

    Science.gov (United States)

    Liang, Hengmao; Liu, Mifeng; Liu, Song; Xu, Dehui; Xiong, Bin

    2018-01-01

    KOH etching and Au/Si eutectic bonding are cost-efficient technologies for 3D device fabrication. Aimed at investigating the process compatibility of KOH etching and Au/Si bonding, KOH etching tests have been carried out for Au/bulk Si and Au/amorphous Si (a-Si) bonding wafers in this paper. For the Au/bulk Si bonding wafer, a serious underetch phenomenon occurring on the damage layer in KOH etching definitely results in packaging failure. In the microstructure analysis, it is found that the formation of the damage layer between the bonded layer and bulk Si is attributed to the destruction of crystal Si lattices in Au/bulk Si eutectic reaction. Considering the occurrence of underetch for Au/Si bonding must meet two requirements: the superfluous Si and the defective layer near the bonded layer, the Au/a-Si bonding by regulating the a-Si/Au thickness ratio is presented in this study. Only when the a-Si/Au thickness ratio is relatively low are there not underetch phenomena, of which the reason is the full reaction of the a-Si layer avoiding the formation of the damage layer for easy underetch. Obviously, the Au/a-Si bonding via choosing a moderate a-Si/Au thickness ratio (⩽1.5:1 is suggested) could be reliably compatible with KOH etching, which provides an available and low-cost approach for 3D device fabrication. More importantly, the theory of the damage layer proposed in this study can be naturally applied to relevant analyses on the eutectic reaction of other metals and single crystal materials.

  19. Microstructure and bonding mechanism of Al/Ti bonded joint using Al-10Si-1Mg filler metal

    International Nuclear Information System (INIS)

    Sohn, Woong H.; Bong, Ha H.; Hong, Soon H.

    2003-01-01

    The microstructures and liquid state diffusion bonding mechanism of cp-Ti to 1050 Al using an Al-10.0wt.%Si-1.0wt.%Mg filler metal with 100 μm in thickness have been investigated at 620 deg. C under 1x10 -4 Torr. The effects of bonding process parameters on microstructure of bonded joint have been analyzed by using an optical microscope, AES, scanning electron microscopy and EDS. The interfacial bond strength of Al/Ti bonded joints was measured by the single lap shear test. The results show that the bonding at the interface between Al and filler metal proceeds by wetting the Al with molten filler metal, and followed by removal of oxide layer on surface of Al. The interface between Al and filler metal moved during the isothermal solidification of filler metal by the diffusion of Si from filler metal into Al layer. The interface between Al and filler metal became curved in shape with increasing bonding time due to capillary force at grain boundaries. The bonding at the interface between Ti and filler metal proceeds by the formation of two different intermetallic compound layers, identified as Al 5 Si 12 Ti 7 and Al 12 Si 3 Ti 5 , followed by the growth of the intermetallic compound layers. The interfacial bond strength at Al/Ti joint increased with increasing bonding time up to 25 min at 620 deg. C. However, the interfacial bond strength of Al/Ti joint decreased after bonding time of 25 min at 620 deg. C due to formation of cavities in Al near Al/intermetallic interfaces

  20. Interfacial push-out measurements of fully-bonded SiC/SiC composites

    International Nuclear Information System (INIS)

    Snead, L.L.; Steiner, D.; Zinkle, S.J.

    1990-01-01

    The direct measurement of interfacial bond strength and frictional resistance to sliding in a fully-bonded SiC/SiC composite is measured. It is shown that a fiber push-out technique can be utilized for small diameter fibers and very thin composite sections. Results are presented for a 22 micron thick section for which 37 out of 44 Nicalon fibers tested were pushed-out within the maximum nanoindentor load of 120 mN. Fiber interfacial yielding, push-out and sliding resistance were measured for each fiber. The distribution of interfacial strengths is treated as being Weibull in form. 14 refs., 5 figs

  1. Nanofabrication on a Si surface by slow highly charged ion impact

    International Nuclear Information System (INIS)

    Tona, Masahide; Watanabe, Hirofumi; Takahashi, Satoshi; Nakamura, Nobuyuki; Yoshiyasu, Nobuo; Sakurai, Makoto; Terui, Toshifumi; Mashiko, Shinro; Yamada, Chikashi; Ohtani, Shunsuke

    2007-01-01

    We have observed surface chemical reactions which occur at the impact sites on a Si(1 1 1)-(7 x 7) surface and a highly oriented pyrolytic graphite (HOPG) surface bombarded by highly charged ions (HCIs) by using a scanning tunneling microscope (STM). Crater structures are formed on the Si(1 1 1)-(7 x 7) surface by single I 50+ -impacts. STM-observation for the early step of oxidation on the surface suggests that the impact site is so active that dangling bonds created by HCI impacts are immediately quenched by reaction with residual gas molecules. We show also the selective adsorption of organic molecules at a HCI-induced impact site on the HOPG surface

  2. Slow positron studies of hydrogen activation/passivation on SiO2/Si(100) interfaces

    International Nuclear Information System (INIS)

    Lynn, K.G.; Asoka-Kumar, P.

    1991-01-01

    The hydrogen atoms are one of the most common impurity species found in semiconductor systems owing to its large diffusivity, and are easily incorporated either in a controlled process like in ion implantation or in an uncontrolled process like the one at the fabrication stage. Hydrogen can passivate dangling bonds and dislocations in these systems and hence can be used to enhance the electrical properties. In a SiO 2 /Si system, hydrogen can passivate electronic states at the interface and can alter the fixed or mobile charges in the oxide layer. Since hydrogen is present in almost all of the environments of SiO 2 /Si wafer fabrication, the activation energy of hydrogen atoms is of paramount importance to a proper understanding of SiO 2 /Si based devices and has not been measured on the technologically most important Si(100) face. There are no direct, nondestructive methods available to observe hydrogen injection into the oxide layer and subsequent diffusion. This study uses the positrons as a ''sensitive'', nondestructive probe to observe hydrogen interaction in the oxide layer and the interface region. We also describe a new way of characterizing the changes in the density of the interface states under a low-temperature annealing using positrons. 9 refs., 6 figs

  3. Slow positron studies of hydrogen activation/passivation on SiO2/Si(100) interfaces

    Science.gov (United States)

    Lynn, K. G.; Asoka-Kumar, P.

    The hydrogen atoms are one of the most common impurity species found in semiconductor systems owing to its large diffusivity, and are easily incorporated either in a controlled process like in ion implantation or in an uncontrolled process like the one at the fabrication stage. Hydrogen can passivate dangling bonds and dislocations in these systems and hence can be used to enhance the electrical properties. In a SiO2/Si system, hydrogen can passivate electronic states at the interface and can alter the fixed or mobile charges in the oxide layer. Since hydrogen is present in almost all of the environments of SiO2/Si wafer fabrication, the activation energy of hydrogen atoms is of paramount importance to a proper understanding of SiO2/Si based devices and has not been measured on the technologically most important Si(100) face. There are no direct, nondestructive methods available to observe hydrogen injection into the oxide layer and subsequent diffusion. The positrons are used as a 'sensitive', nondestructive probe to observe hydrogen interaction in the oxide layer and the interface region. A new way is described of characterizing the changes in the density of the interface states under a low temperature annealing using positrons.

  4. Si-O-Si bond-angle distribution in vitreous silica from first-principles 29Si NMR analysis

    International Nuclear Information System (INIS)

    Mauri, Francesco; Pasquarello, Alfredo; Pfrommer, Bernd G.; Yoon, Young-Gui; Louie, Steven G.

    2000-01-01

    The correlation between 29 Si chemical shifts and Si-O-Si bond angles in SiO 2 is determined within density-functional theory for the full range of angles present in vitreous silica. This relation closely reproduces measured shifts of crystalline polymorphs. The knowledge of the correlation allows us to reliably extract from the experimental NMR spectrum the mean (151 degree sign ) and the standard deviation (11 degree sign ) of the Si-O-Si angular distribution of vitreous silica. In particular, we show that the Mozzi-Warren Si-O-Si angular distribution is not consistent with the NMR data. This analysis illustrates the potential of our approach for structural determinations of silicate glasses. (c) 2000 The American Physical Society

  5. γ-irradiation effect on electronic properties in hydrogenated amorphous silicon

    International Nuclear Information System (INIS)

    Shirafuji, J.; Nagata, S.; Shirakawa, K.

    1986-01-01

    γ-irradiation effect on electron transport and photoelectric properties in glow-discharge hydrogenated amorphous silicon is investigated mainly by means of time-of-flight measurement. Although the electron transport changes from non-dispersive to dispersive when the total dose on γ-rays is increased, the electron mobility at room temperature is affected only slightly by γ-irradiation. The γ-irradiation introduces dominantly Si dangling bonds, allowing to study the recombination characteristic as a function of dangling bond density under controllable conditions. It is found that the electron recombination lifetime is inversely proportional to the dangling bond density. (author)

  6. III-V/Si wafer bonding using transparent, conductive oxide interlayers

    Energy Technology Data Exchange (ETDEWEB)

    Tamboli, Adele C., E-mail: Adele.Tamboli@nrel.gov; Hest, Maikel F. A. M. van; Steiner, Myles A.; Essig, Stephanie; Norman, Andrew G.; Bosco, Nick; Stradins, Paul [National Center for Photovoltaics, National Renewable Energy Laboratory, 15013 Denver West Pkwy, Golden, Colorado 80401 (United States); Perl, Emmett E. [Department of Electrical and Computer Engineering, University of California, Santa Barbara, California 93106-9560 (United States)

    2015-06-29

    We present a method for low temperature plasma-activated direct wafer bonding of III-V materials to Si using a transparent, conductive indium zinc oxide interlayer. The transparent, conductive oxide (TCO) layer provides excellent optical transmission as well as electrical conduction, suggesting suitability for Si/III-V hybrid devices including Si-based tandem solar cells. For bonding temperatures ranging from 100 °C to 350 °C, Ohmic behavior is observed in the sample stacks, with specific contact resistivity below 1 Ω cm{sup 2} for samples bonded at 200 °C. Optical absorption measurements show minimal parasitic light absorption, which is limited by the III-V interlayers necessary for Ohmic contact formation to TCOs. These results are promising for Ga{sub 0.5}In{sub 0.5}P/Si tandem solar cells operating at 1 sun or low concentration conditions.

  7. Development and Performance Evaluations of HfO2-Si and Rare Earth-Si Based Environmental Barrier Bond Coat Systems for SiC/SiC Ceramic Matrix Composites

    Science.gov (United States)

    Zhu, Dongming

    2014-01-01

    Ceramic environmental barrier coatings (EBC) and SiCSiC ceramic matrix composites (CMCs) will play a crucial role in future aircraft propulsion systems because of their ability to significantly increase engine operating temperatures, improve component durability, reduce engine weight and cooling requirements. Advanced EBC systems for SiCSiC CMC turbine and combustor hot section components are currently being developed to meet future turbine engine emission and performance goals. One of the significant material development challenges for the high temperature CMC components is to develop prime-reliant, high strength and high temperature capable environmental barrier coating bond coat systems, since the current silicon bond coat cannot meet the advanced EBC-CMC temperature and stability requirements. In this paper, advanced NASA HfO2-Si based EBC bond coat systems for SiCSiC CMC combustor and turbine airfoil applications are investigated. The coating design approach and stability requirements are specifically emphasized, with the development and implementation focusing on Plasma Sprayed (PS) and Electron Beam-Physic Vapor Deposited (EB-PVD) coating systems and the composition optimizations. High temperature properties of the HfO2-Si based bond coat systems, including the strength, fracture toughness, creep resistance, and oxidation resistance were evaluated in the temperature range of 1200 to 1500 C. Thermal gradient heat flux low cycle fatigue and furnace cyclic oxidation durability tests were also performed at temperatures up to 1500 C. The coating strength improvements, degradation and failure modes of the environmental barrier coating bond coat systems on SiCSiC CMCs tested in simulated stress-environment interactions are briefly discussed and supported by modeling. The performance enhancements of the HfO2-Si bond coat systems with rare earth element dopants and rare earth-silicon based bond coats are also highlighted. The advanced bond coat systems, when

  8. Model for efficient visible emission from Si nanocrystals ion beam synthesized in SiO{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Lopez, M. E-mail: mlopez@el.ub.es; Garrido, B.; Bonafos, C.; Perez-Rodriguez, A.; Morante, J.R.; Claverie, A

    2001-05-01

    The photoluminescence (PL) emission of Si nanocrystals ion beam synthesized in SiO{sub 2} is studied in this work as a function of annealing time and initial Si atomic excess (super-saturation). The optical properties of this system have been correlated with the characteristics of the nanocrystal population. The Si nanocrystals show a wide and very intense PL red/infrared emission. This emission peaks at about 1.7 eV for the low super-saturation range between 1% and 10% and shifts to the infrared for higher super-saturation (20% and 30%). Remarkably, there is a linear increase of PL intensity versus super-saturation in the low range. Moreover, the annealing kinetic studies show a typical behavior of PL intensity with annealing time, with a fast transitory increase that bends over to reach asymptotic saturation. The PL intensity saturation is satisfactorily explained by the Ostwald ripening stage of the nanocrystal population while the transient stage is a consequence of both nanocrystal growth and nanocrystal surface passivation mechanisms acting together. Indeed, electron spin resonance measurements demonstrate that the concentration of P{sub b} centers (Si dangling bonds) at the Si-SiO{sub 2} interface correlates inversely with PL intensity during most of the transient stage.

  9. Microstructural modifications induced by rapid thermal annealing in plasma deposited SiOxNyHz films

    International Nuclear Information System (INIS)

    Prado, A. del; San Andres, E.; Martil, I.; Gonzalez-Diaz, G.; Bravo, D.; Lopez, F.J.; Fernandez, M.; Martinez, F.L.

    2003-01-01

    The effect of rapid thermal annealing (RTA) processes on the structural properties of SiO x N y H z films was investigated. The samples were deposited by the electron cyclotron resonance plasma method, using SiH 4 , O 2 and N 2 as precursor gases. For SiO x N y H z films with composition close to that of SiO 2 , which have a very low H content, RTA induces thermal relaxation of the lattice and improvement of the structural order. For films of intermediate composition and of compositions close to SiN y H z , the main effect of RTA is the release of H at high temperatures (T>700 deg. C). This H release is more significant in films containing both Si-H and N-H bonds, due to cooperative reactions between both kinds of bonds. In these films the degradation of structural order associated to H release prevails over thermal relaxation, while in those films with only N-H bonds, thermal relaxation predominates. For annealing temperatures in the 500-700 deg. C range, the passivation of dangling bonds by the nonbonded H in the films and the transition from the paramagnetic state to the diamagnetic state of the K center result in a decrease of the density of paramagnetic defects. The H release observed at high annealing temperatures is accompanied by an increase of density of paramagnetic defects

  10. Estimation of interface resistivity in bonded Si for the development of high performance radiation detectors

    International Nuclear Information System (INIS)

    Kanno, Ikuo; Yamashita, Makoto; Nomiya, Seiichiro; Onabe, Hideaki

    2007-01-01

    For the development of high performance radiation detectors, direct bonding of Si wafers would be an useful method. Previously, p-n bonded Si were fabricated and they showed diode characteristics. The interface resistivity was, however, not investigated in detail. For the study of interface resistivity, n-type Si wafers with different resistivities were bonded. The resistivity of bonded Si wafers were measured and the interface resistivity was estimated by comparing with the results of model calculations. (author)

  11. Electronic structure and chemical bonding in LaIrSi-type intermetallics

    Energy Technology Data Exchange (ETDEWEB)

    Matar, Samir F. [Bordeaux Univ., Pessac (France). CNRS; Poettgen, Rainer [Muenster Univ. (Germany). Inst. fuer Anorganische und Analytische Chemie; Nakhl, Michel [Univ. Libanaise, Fanar (Lebanon). Ecole Doctorale Sciences et Technologies

    2017-05-01

    The cubic LaIrSi type has 23 representatives in aluminides, gallides, silicides, germanides, phosphides, and arsenides, all with a valence electron count of 16 or 17. The striking structural motif is a three-dimensional network of the transition metal (T) and p element (X) atoms with TX{sub 3/3} respectively XT{sub 3/3} coordination. Alkaline earth or rare earth atoms fill cavities within the polyanionic [TX]{sup δ-} networks. The present work presents a detailed theoretical study of chemical bonding in LaIrSi-type representatives, exemplarily for CaPtSi, BaIrP, BaAuGa, LaIrSi, CeRhSi, and CeIrSi. DFT-GGA-based electronic structure calculations show weakly metallic compounds with itinerant small magnitude DOSs at E{sub F} except for CeRhSi whose large Ce DOS at E{sub F} leads to a finite magnetization on Ce (0.73 μ{sub B}) and induced small moments of opposite sign on Rh and Si in a ferromagnetic ground state. The chemical bonding analyses show dominant bonding within the [TX]{sup δ-} polyanionic networks. Charge transfer magnitudes were found in accordance with the course of the electronegativites of the chemical constituents.

  12. An in situ XPS study of growth of ITO on amorphous hydrogenated Si: Initial stages of heterojunction formation upon processing of ITO/a-Si:H based solar cell structures

    Energy Technology Data Exchange (ETDEWEB)

    Diplas, Spyros; Thoegersen, Annett; Ulyashin, Alexander [SINTEF Materials and Chemistry, Oslo (Norway); Romanyuk, Andriy [University of Basel, Basel (Switzerland)

    2015-01-01

    In this work we studied the interface growth upon deposition of indium-tin oxide (ITO) on amorphous hydrogenated Si (a-Si:H)/crystalline Si (c-Si) structures. The analysis methods used were X-ray photoelectron spectroscopy (XPS) and ultraviolet photoelectron spectroscopy (UPS) in combination with in situ film growth with magnetron sputtering. The analysis was complemented with transmission electron microscopy (TEM) of the deposited films. The sputtering equipment was attached to the XPS spectrometer and hence early stage film growth was observed without breaking the vacuum. It was shown that during early deposition stages ITO is reduced by a-Si:H. The reduction is accompanied with formation of metallic In and Sn at the interface. Formation of Sn is more enhanced on a-Si substrates whilst formation of In is more dominant on c-Si substrates. The reduction effect is less intense for amorphous hydrogenated Si as compared to crystalline Si and this is attributed to stronger presence of dangling bonds in the latter than the former. (copyright 2015 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  13. Bonding temperature dependence of GaInAsP/InP laser diode grown on hydrophilically directly bonded InP/Si substrate

    Science.gov (United States)

    Aikawa, Masaki; Onuki, Yuya; Hayasaka, Natsuki; Nishiyama, Tetsuo; Kamada, Naoki; Han, Xu; Kallarasan Periyanayagam, Gandhi; Uchida, Kazuki; Sugiyama, Hirokazu; Shimomura, Kazuhiko

    2018-02-01

    The bonding-temperature-dependent lasing characteristics of 1.5 a µm GaInAsP laser diode (LD) grown on a directly bonded InP/Si substrate were successfully obtained. We have fabricated the InP/Si substrate using a direct hydrophilic wafer bonding technique at bonding temperatures of 350, 400, and 450 °C, and deposited GaInAsP/InP double heterostructure layers on this InP/Si substrate. The surface conditions, X-ray diffraction (XRD) analysis, photoluminescence (PL) spectra, and electrical characteristics after the growth were compared at these bonding temperatures. No significant differences were confirmed in X-ray diffraction analysis and PL spectra at these bonding temperatures. We realized the room-temperature lasing of the GaInAsP LD on the InP/Si substrate bonded at 350 and 400 °C. The threshold current densities were 4.65 kA/cm2 at 350 °C and 4.38 kA/cm2 at 400 °C. The electrical resistance was found to increase with annealing temperature.

  14. Effects of Surface Treatment Processes of SiC Ceramic on Interfacial Bonding Property of SiC-AFRP

    Directory of Open Access Journals (Sweden)

    WEI Ru-bin

    2016-12-01

    Full Text Available To improve the interfacial bonding properties of SiC-aramid fiber reinforced polymer matrix composites (SiC-AFRP, the influences of etching process of SiC ceramic, coupling treatment process, and the adhesives types on the interfacial peel strength of SiC-AFRP were studied. The results show that the surface etching process and coupling treatment process of silicon carbide ceramic can effectively enhance interfacial bonding property of the SiC-AFRP. After soaked the ceramic in K3Fe(CN6 and KOH mixed etching solution for 2 hours, and coupled with vinyl triethoxy silane coupling agent, the interfacial peel strength of the SiC-AFRP significantly increases from 0.45kN/m to 2.20kN/m. EVA hot melt film with mass fraction of 15%VA is ideal for interface adhesive.

  15. Mechanism for hydrogen diffusion in amorphous silicon

    International Nuclear Information System (INIS)

    Biswas, R.; Li, Q.; Pan, B.C.; Yoon, Y.

    1998-01-01

    Tight-binding molecular-dynamics calculations reveal a mechanism for hydrogen diffusion in hydrogenated amorphous silicon. Hydrogen diffuses through the network by successively bonding with nearby silicons and breaking their Si endash Si bonds. The diffusing hydrogen carries with it a newly created dangling bond. These intermediate transporting states are densely populated in the network, have lower energies than H at the center of stretched Si endash Si bonds, and can play a crucial role in hydrogen diffusion. copyright 1998 The American Physical Society

  16. Magnetic behavior of Si-Ge bond in SixGe4-x nano-clusters

    Science.gov (United States)

    Nahali, Masoud; Mehri, Ali

    2018-06-01

    The structure of SixGe4-x nano-clusters were optimized by MPW1B95 level of theory using MG3S and SDB-aug-cc-PVTZ basis set. The agreement of the calculated ionization and dissociation energies with experimental values validates the reported structures of nano-clusters and justifies the use of hybrid meta density functional method. Since the Si-Si bond is stronger than Si-Ge and Ge-Ge bonds, the Si-Si, Si-Ge, and Ge-Ge diagonal bonds determine the precedence of the stability in these nano-clusters. The hybrid meta density functional calculations were carried out to investigate the adsorption of CO on all possible SixGe4-x nano-clusters. It was found that the silicon atom generally makes a stronger bond with CO than germanium and thereby preferentially affects the shape of structures having higher multiplicity. In Si-Ge structures with higher spin more than 95% of spins accumulate on positions with less bonds to other atoms of the cluster. Through CO adsorption on these clusters bridge structures are made that behave as spin bridge which conduct the spin from the nano-cluster surface to the adsorbate atoms. A better understanding of bridged structures was achieved upon introducing the 'spin bridge' concept. Based on exhaustive spin density analysis, it was found that the reason for the extra negative charge on oxygen in the bridged structures is the relocation of spin from the surface through the bridge.

  17. An EPR investigation of SiO{sub x} films with columnar structure

    Energy Technology Data Exchange (ETDEWEB)

    Bratus' , V., E-mail: v_bratus@isp.kiev.ua [V. Lashkaryov Institute of Semiconductor Physics, NAS of Ukraine, Kyiv 03680 (Ukraine); Indutnyi, I.; Shepeliavyi, P. [V. Lashkaryov Institute of Semiconductor Physics, NAS of Ukraine, Kyiv 03680 (Ukraine); Torchynska, T. [ESFM-Instituto Politécnico Nacional, México D.F. 07738 (Mexico)

    2014-11-15

    The results of electron paramagnetic resonance (EPR) study of obliquely deposited porous SiO{sub x} films before and after thermal annealing in vacuum at 950 °C are presented. The low intensity slightly asymmetrical and featureless EPR line with a g-value of 2.0044 and a linewidth of 0.77 mT has been detected in as-sputtered films and attributed to dangling bonds of silicon atoms in amorphous SiO{sub x} domains with x=0.8. Successive annealing results in decreasing this line and the appearance of an intense EPR line with g=2.0025, linewidth of 0.11 mT and a hyperfine doublet with 1.6 mT splitting. According to the parameters this spectrum has been attributed to the EX center, a hole delocalized over four non-bridging oxygen atoms grouped around a Si vacancy in SiO{sub 2}. The impact of chemical treatment before annealing and duration of anneals on the defect system is discussed.

  18. Theoretical modelling of tip effects in the pushing manipulation of C60 on the Si(001) surface

    International Nuclear Information System (INIS)

    Martsinovich, N; Kantorovich, L

    2008-01-01

    We present the results of our theoretical studies on the repulsive (pushing) manipulation of a C 60 molecule on the Si(001) surface with several scanning tunnelling microscopy tips. We show that, for silicon tips, tip-C 60 bonds are formed even with tips that do not initially have dangling bonds, and this tip-C 60 interaction drives the manipulation of the molecule. The details of the atomic structure of the tip and its position relative to the molecule do not have a significant effect on the mechanism and the sequence of adsorption configurations during the pushing manipulation of C 60 along the trough, where the trough itself provides a guiding effect. The pushing manipulation is thus a very robust process that occurs largely independently of the tip structure. On the other hand, the pushing manipulation across an Si-Si dimer row into the neighbouring trough proceeds in a more complex way, with tip deformation and detachment more likely to occur. We demonstrate the role of tip deformation and tip-molecule bond rearrangement in the continuous manipulation of the molecule. Finally, we calculate and analyse the forces acting on the tip during manipulation and identify characteristic patterns

  19. Nmr and esr studies on a-Si/sub 1-x/Ge/sub x/:H films prepared by glow discharge and magnetron sputtering

    International Nuclear Information System (INIS)

    Shimizu, T.; Kumeda, M.; Morimoto, A.; Tsujimura, Y.; Kobayashi, I.

    1986-01-01

    Properties of a-Si/sub 1-x/Ge/sub x/:H films prepared by magnetron sputtering (MG) and glow discharge decomposition (GD) were compared by means of NMR, ESR, IR and hydrogen-evolution measurements. For MG films, the content of dispersed H is roughly independent of x while the content of clustered H decreases with x. For GD films, both the contents of dispersed and clustered H decrease with x. ESR results reveal that most defects in the films are Ge dangling bonds and that the number of dangling bonds per Ge atom is roughly independent of x for MG films whereas it increases largely with x for GD films. The ratio of the intensity of the IR peak at 2100 cm/sup -1/ to that at 2000 cm/sup -1/ decreases and increases with x, respectively, for MG and GD films, and the ratio of the intensity of the low temperature H evolution peak to that of the high temperature H evolution peak decreases and increases with x, respectively for MG and GD films

  20. Determination of wafer bonding mechanisms for plasma activated SiN films with x-ray reflectivity

    Energy Technology Data Exchange (ETDEWEB)

    Hayashi, S [Department of Materials Science and Engineering, University of California, Los Angeles, CA 90095 (United States); Sandhu, R [Department of Materials Science and Engineering, University of California, Los Angeles, CA 90095 (United States); Wojtowicz, M [Northrop Grumman Space Technology, Redondo Beach, CA 90278 (United States); Sun, Y [Department of Chemical Engineering, University of California, Los Angeles, CA 90095 (United States); Hicks, R [Department of Chemical Engineering, University of California, Los Angeles, CA 90095 (United States); Goorsky, M S [Department of Materials Science and Engineering, University of California, Los Angeles, CA 90095 (United States)

    2005-05-21

    Specular and diffuse x-ray reflectivity measurements were employed for wafer bonding studies of surface and interfacial reactions in {approx}800 A thick SiN films deposited on III-V substrates. CuK{sub {alpha}}{sub 1} radiation was employed for these measurements. The as-deposited films show very low surface roughness and uniform, high density SiN. Reflectivity measurements show that an oxygen plasma treatment converts the nitride surface to a somewhat porous SiO{sub x} layer (67 A thick, at 80% of SiO{sub 2} density), with confirmation of the oxide formation from x-ray photoelectron spectroscopy. Reactions at the bonded interface of two oxygen plasma treated SiN layers were examined using a bonded structure from which one of the III-V wafers is removed. Reflectivity measurements of bonded structures annealed at 150 deg. C and 300 deg. C show an increase in the SiO{sub x} layer density and thickness and even a density gradient across this interface. The increase in density is correlated with an increase in bond strength, where after the 300 deg. C anneal, a high interfacial bond strength, exceeding the bulk strength, was achieved.

  1. Hydrogen passivation of polycrystalline Si thin film solar cells

    International Nuclear Information System (INIS)

    Gorka, Benjamin

    2010-01-01

    Hydrogen passivation is a key process step in the fabrication of polycrystalline Si (poly-Si) thin film solar cells. In this work a parallel plate rf plasma setup was used for the hydrogen passivation treatment. The main topics that have been investigated are (i) the role of plasma parameters (like hydrogen pressure, electrode gap and plasma power), (ii) the dynamics of the hydrogen treatment and (iii) passivation of poly-Si with different material properties. Passivation was characterized by measuring the open-circuit voltage V OC of poly-Si reference samples. Optimum passivation conditions were found by measurements of the breakdown voltage V brk of the plasma for different pressures p and electrode gaps d. For each pressure, the best passivation was achieved at a gap d that corresponded to the minimum in V brk . Plasma simulations were carried out, which indicate that best V OC corresponds to a minimum in ion energy. V OC was not improved by a larger H flux. Investigations of the passivation dynamic showed that a plasma treatment in the lower temperature range (≤400 C) is slow and takes several hours for the V OC to saturate. Fast passivation can be successfully achieved at elevated temperatures around 500 C to 600 C with a plateau time of 10 min. It was found that prolonged hydrogenation leads to a loss in V OC , which is less pronounced within the observed optimum temperature range (500 C-600 C). Electron beam evaporation has been investigated as an alternative method to fabricate poly-Si absorbers. The material properties have been tuned by alteration of substrate temperature T dep =200-700 C and were characterized by Raman, ESR and V OC measurements. Largest grains were obtained after solid phase crystallization (SPC) of a-Si, deposited in the temperature range of 300 C. The defect concentration of Si dangling bonds was lowered by passivation by about one order of magnitude. The lowest dangling bond concentration of 2.5.10 16 cm -3 after passivation was

  2. Investigation of 3C-SiC/SiO2 interfacial point defects from ab initio g-tensor calculations and electron paramagnetic resonance measurements

    Science.gov (United States)

    Nugraha, T. A.; Rohrmueller, M.; Gerstmann, U.; Greulich-Weber, S.; Stellhorn, A.; Cantin, J. L.; von Bardeleben, J.; Schmidt, W. G.; Wippermann, S.

    SiC is widely used in high-power, high-frequency electronic devices. Recently, it has also been employed as a building block in nanocomposites used as light absorbers in solar energy conversion devices. Analogous to Si, SiC features SiO2 as native oxide that can be used for passivation and insulating layers. However, a significant number of defect states are reported to form at SiC/SiO2 interfaces, limiting mobility and increasing recombination of free charge carriers. We investigated the growth of oxide on different 3C-SiC surfaces from first principles. Carbon antisite Csi defects are found to be strongly stabilized in particular at the interface, because carbon changes its hybridization from sp3 in the SiC-bulk to sp2 at the interface, creating a dangling bond inside a porous region of the SiO2 passivating layer. Combining ab initio g-tensor calculations and electron paramagnetic resonance (EPR) measurements, we show that Csi defects explain the measured EPR signatures, while the hyperfine structure allows to obtain local structural information of the oxide layer. Financial support from BMBF NanoMatFutur Grant 13N12972 and DFG priority program SPP-1601 is gratefully acknowledged.

  3. Structural and electrical properties of the GexSi1-x/Si heterojunctions obtained by the method of direct bonding

    International Nuclear Information System (INIS)

    Argunova, T. S.; Belyakova, E. I.; Grekhov, I. V.; Zabrodskii, A. G.; Kostina, L. S.; Sorokin, L. M.; Shmidt, N. M.; Yi, J. M.; Jung, J. W.; Je, J. H.; Abrosimov, N. V.

    2007-01-01

    The results of studying the structural and electrical properties of structures produced by the method of direct bonding of Ge x Si 1-x and Si wafers are reported. The wafers were cut from the crystals grown by the Czochralski method. Continuity of the interface and the crystal-lattice defects were studied by X-ray methods using synchrotron radiation and by scanning electron microscopy. Measurements of the forward and reverse current-voltage characteristics of the p-Ge x Si 1-x /n-Si diodes made it possible to assess the effect of the crystallattice defects on the electrical properties of heterojunctions. Satisfactory electrical parameters suggest that the technology of direct bonding is promising for the fabrication of large-area Ge x Si 1-x /Si heterojunctions

  4. A numerical study of the quantum oscillations in multiple dangling rings

    International Nuclear Information System (INIS)

    Gu, B.Y.; Basu, C.

    1994-12-01

    We present the quantum mechanical calculations on magnetoconductance of the quantum waveguide topology containing multiply connected dangling mesoscopic rings with the transfer matrix approach. The profiles of the conductance as functions of the Fermi wave number of electrons and of the magnetic flux depend on the number of rings as also on the geometric configuration of the system. The conductance spectrum of this system for disordered lengths in the ring circumferences, dangling links, ballistic leads connecting consecutive dangling rings and disordered magnetic flux is examined in details. We find that there exist two kinds of mini-bands, one originating from the eigenstates of the rings, i.e. the intrinsic mini-bands, and the extra mini-bands. Some of these extra minibands are associated with the dangling links connecting the rings to the main quantum wire, while others are from the standing wave modes associated with the ballistic leads connecting adjacent dangling rings. These different kinds of mini-bands have completely different properties and responds differently to the geometric parameter fluctuations. Unlike the system of potential scatterers, this system of geometric scatterers shows complete band formations at all energies even for finite number of scatterers present. There is a preferential decay of the energy states, depending upon the type of disorder introduced. By controlling the geometric parameters, the conductance band structure of such a model can be artificially tailored and thus may guide the design of better mesoscopic switching devices. (author). 19 refs, 7 figs

  5. Self-Assembled Si(111) Surface States: 2D Dirac Material for THz Plasmonics

    Science.gov (United States)

    Wang, Z. F.; Liu, Feng

    2015-07-01

    Graphene, the first discovered 2D Dirac material, has had a profound impact on science and technology. In the last decade, we have witnessed huge advances in graphene related fundamental and applied research. Here, based on first-principles calculations, we propose a new 2D Dirac band on the Si(111) surface with 1 /3 monolayer halogen coverage. The s p3 dangling bonds form a honeycomb superstructure on the Si(111) surface that results in an anisotropic Dirac band with a group velocity (˜106 m /s ) comparable to that in graphene. Most remarkably, the Si-based surface Dirac band can be used to excite a tunable THz plasmon through electron-hole doping. Our results demonstrate a new way to design Dirac states on a traditional semiconductor surface, so as to make them directly compatible with Si technology. We envision this new type of Dirac material to be generalized to other semiconductor surfaces with broad applications.

  6. Self-Assembled Si(111) Surface States: 2D Dirac Material for THz Plasmonics.

    Science.gov (United States)

    Wang, Z F; Liu, Feng

    2015-07-10

    Graphene, the first discovered 2D Dirac material, has had a profound impact on science and technology. In the last decade, we have witnessed huge advances in graphene related fundamental and applied research. Here, based on first-principles calculations, we propose a new 2D Dirac band on the Si(111) surface with 1/3 monolayer halogen coverage. The sp(3) dangling bonds form a honeycomb superstructure on the Si(111) surface that results in an anisotropic Dirac band with a group velocity (∼10(6)  m/s) comparable to that in graphene. Most remarkably, the Si-based surface Dirac band can be used to excite a tunable THz plasmon through electron-hole doping. Our results demonstrate a new way to design Dirac states on a traditional semiconductor surface, so as to make them directly compatible with Si technology. We envision this new type of Dirac material to be generalized to other semiconductor surfaces with broad applications.

  7. Electronic Structure and Chemical Bond of Ti3SiC2 and Adding Al Element

    Institute of Scientific and Technical Information of China (English)

    MIN Xinmin; LU Ning; MEI Bingchu

    2006-01-01

    The relation among electronic structure, chemical bond and property of Ti3SiC2 and Al-doped was studied by density function and discrete variation (DFT-DVM) method. When Al element is added into Ti3SiC2, there is a less difference of ionic bond, which does not play a leading role to influent the properties. After adding Al, the covalent bond of Al and the near Ti becomes somewhat weaker, but the covalent bond of Al and the Si in the same layer is obviously stronger than that of Si and Si before adding. Therefore, in preparation of Ti3SiC2, adding a proper quantity of Al can promote the formation of Ti3SiC2. The density of state shows that there is a mixed conductor character in both of Ti3SiC2 and adding Al element. Ti3SiC2 is with more tendencies to form a semiconductor. The total density of state near Fermi lever after adding Al is larger than that before adding, so the electric conductivity may increase after adding Al.

  8. Device physics of hydrogenated amorphous silicon solar cells

    Science.gov (United States)

    Liang, Jianjun

    This dissertation reports measurements on and modeling of hydrogenated amorphous silicon (a-Si:H) nip solar cells. Cells with thicknesses from 200-900 nm were prepared at United Solar Ovonic LLC. The current density-voltage (J-V) relations were measured under laser illumination (685 nm wavelength, up to 200 mW/cm2) over the temperature range 240 K--350 K. The changes in the cells' open-circuit voltage during extended laser illumination (light-soaking) were measured, as were the cell properties in several light-soaked states. The J-V properties of cells in their as-deposited and light-soaked states converge at low-temperatures. Electromodulation spectra for the cells were also measured over the range 240 K--350 K to determine the temperature-dependent bandgap. These experimental results were compared to computer calculations of J-V relations using the AMPS ((c)Pennsylvania State University) computer code. Bandtail parameters (for electron and hole mobility and recombination) were consistent with published drift-mobility and transient photocurrent measurements on a-Si:H. The open-circuit voltage and power density measurements on as-deposited cells, as a function of temperature and thickness, were predicted well. The calculations support a general "hole mobility limited" approach to analyzing a-Si:H solar cells, and indicate that the doped electrode layers, the as-deposited density of dangling bonds, and the electron mobility are of secondary importance to as-deposited cells. For light-soaked a-Si:H solar cells, incorporation of a density of dangling bonds in the computer calculations accounted satisfactorily for the power and open-circuit voltage measurements, including the low-temperature convergence effect. The calculations indicate that, in the light-soaked state at room-temperature, electron recombination is split nearly evenly between holes trapped in the valence bandtail and holes trapped on dangling bonds. The result supports Stutzmann, Jackson, and Tsai

  9. Passivation effects in B doped self-assembled Si nanocrystals

    International Nuclear Information System (INIS)

    Puthen Veettil, B.; Wu, Lingfeng; Jia, Xuguang; Lin, Ziyun; Zhang, Tian; Yang, Terry; Johnson, Craig; Conibeer, Gavin; Perez-Würfl, Ivan; McCamey, Dane

    2014-01-01

    Doping of semiconductor nanocrystals has enabled their widespread technological application in optoelectronics and micro/nano-electronics. In this work, boron-doped self-assembled silicon nanocrystal samples have been grown and characterised using Electron Spin Resonance and photoluminescence spectroscopy. The passivation effects of boron on the interface dangling bonds have been investigated. Addition of boron dopants is found to compensate the active dangling bonds at the interface, and this is confirmed by an increase in photoluminescence intensity. Further addition of dopants is found to reduce the photoluminescence intensity by decreasing the minority carrier lifetime as a result of the increased number of non-radiative processes

  10. Facile fabrication and electrical investigations of nanostructured p-Si/n-TiO2 hetero-junction diode

    Science.gov (United States)

    Kumar, Arvind; Mondal, Sandip; Rao, K. S. R. Koteswara

    2018-05-01

    In this work, we have fabricated the nanostructured p-Si/n-TiO2 hetero-junction diode by using a facile spin-coating method. The XRD analysis suggests the presence of well crystalline anatase TiO2 film on Si with small grain size (˜16 nm). We have drawn the band alignment using Anderson model to understand the electrical transport across the junction. The current-voltage (J-V) characteristics analysis reveals the good rectification ratio (103 at ± 3 V) and slightly higher ideality factor (4.7) of our device. The interface states are responsible for the large ideality factor as Si/TiO2 form a dissimilar interface and possess a large number of dangling bonds. The study reveals the promises to be used Si/TiO2 diode as an alternative to the traditional p-n homo-junction diode, which typically require high budget.

  11. Time-resolved two-photon photoemission at the Si(001)-surface. Hot electron dynamics and two-dimensional Fano resonance; Zeitaufgeloeste Zweiphotonen-Photoemission an der Si(001)-Oberflaeche. Dynamik heisser Elektronen und zweidimensionaler Fano-Effekt

    Energy Technology Data Exchange (ETDEWEB)

    Eickhoff, Christian

    2010-10-27

    By combining ultrafast laser excitation with energy-, angle- and time-resolved twophoton photoemission (2PPE), the electronic properties of bulk silicon and the Si(001) surface are investigated in this thesis. A custom-built laser- and UHV-systemequipped with a display type 2D-CCD-detector gives new insight into the relaxation dynamics of excited carriers on a femtosecond timescale. The bandgap between occupied valence bands and unoccupied conduction bands characteristically influences the dynamics of excited electrons in the bulk, as well as in surface states and resonances. For the electron-phonon interaction this leads to the formation of a bottleneck during the relaxation of hot electrons in the conduction band, which maintains the elevated electronic temperature for several picoseconds. During relaxation, excited electrons also scatter from the conduction band into the unoccupied dangling-bond surface state D{sub down}. Depending on the excitation density this surface recombination is dominated by electron-electron- or electron-phonon scattering. The relaxation of the carriers in the D{sub down}-band is again slowed down by the formation of a bottleneck in electron-phonon coupling. Furthermore, the new laser system has allowed detection of the Rydberg-like series of image-potential resonances on the Si(001)-surface. It is shown that the lifetime of these image-potential resonances in front of the semiconducting surface exhibits the same behavior as those in front of metallic surfaces. Moreover the electron-phonon coupling in the first image-potential resonance was investigated and compared to the D{sub down}-surface state. For the first time, Fano-type lineprofiles are demonstrated and analyzed in a 2PPEprocess on a surface. Tuning the photon energy of the pump-laser across the resonance between the occupied dangling-bond state D{sub up}, and the unoccupied image-potential resonance n=1, reveals a clear intensity variation that can be successfully described

  12. Electric properties of La2O3/SiO2/4H-SiC MOS capacitors with different annealing temperatures

    Directory of Open Access Journals (Sweden)

    Yucheng Wang

    2015-08-01

    Full Text Available In this work, we describe a rapid thermal annealing (RTA process for the La2O3/SiO2/4H-SiC interface and investigate its effect on the material’s electrical properties. Our results indicate that the trap charge density and interface state density (Dit are reduced as the RTA temperature increases due to the termination of residual carbon and dangling bonds. We demonstrate that the sample obtained after RTA at 500 °C has the highest breakdown electric field (Efb (7 MV/cm due to a decrease in the trap charge density and an improvement in the interfacial properties. However, when the RTA temperature reaches 600 °C or higher, a lower Efb value (1.2 MV/cm is obtained due to leakage routes generated by the crystallization of La2O3. Based on our results, we conclude that the ideal choice for the RTA temperature is 500 °C.

  13. Interactions of atomic hydrogen with amorphous SiO2

    Science.gov (United States)

    Yue, Yunliang; Wang, Jianwei; Zhang, Yuqi; Song, Yu; Zuo, Xu

    2018-03-01

    Dozens of models are investigated by the first-principles calculations to simulate the interactions of an atomic hydrogen with a defect-free random network of amorphous SiO2 (a-SiO2) and oxygen vacancies. A wide variety of stable configurations are discovered due to the disorder of a-SiO2, and their structures, charges, magnetic moments, spin densities, and density of states are calculated. The atomic hydrogen interacts with the defect-free a-SiO2 in positively or negatively charged state, and produces the structures absent in crystalline SiO2. It passivates the neutral oxygen vacancies and generates two neutral hydrogenated E‧ centers with different Si dangling bond projections. Electron spin resonance parameters, including Fermi contacts, and g-tensors, are calculated for these centers. The atomic hydrogen interacts with the positive oxygen vacancies in dimer configuration, and generate four different positive hydrogenated defects, two of which are puckered like the Eγ‧ centers. This research helps to understand the interactions between an atomic hydrogen, and defect-free a-SiO2 and oxygen vacancies, which may generate the hydrogen-complexed defects that play a key role in the degeneration of silicon/silica-based microelectronic devices.

  14. Efficient detection of dangling pointer error for C/C++ programs

    Science.gov (United States)

    Zhang, Wenzhe

    2017-08-01

    Dangling pointer error is pervasive in C/C++ programs and it is very hard to detect. This paper introduces an efficient detector to detect dangling pointer error in C/C++ programs. By selectively leave some memory accesses unmonitored, our method could reduce the memory monitoring overhead and thus achieves better performance over previous methods. Experiments show that our method could achieve an average speed up of 9% over previous compiler instrumentation based method and more than 50% over previous page protection based method.

  15. Defect structure in lithium-doped polymer-derived SiCN ceramics characterized by Raman and electron paramagnetic resonance spectroscopy.

    Science.gov (United States)

    Erdem, Emre; Mass, Valentina; Gembus, Armin; Schulz, Armin; Liebau-Kunzmann, Verena; Fasel, Claudia; Riedel, Ralf; Eichel, Rüdiger-A

    2009-07-21

    Lithium-doped polymer-derived silicon carbonitride ceramics (SiCN:Li) synthesized at various pyrolysis temperatures, have been investigated by means of multifrequency and multipulse electron paramagnetic resonance (EPR) and Raman spectroscopy in order to determine different defect states that may impact the materials electronic properties. In particular, carbon- and silicon-based 'dangling bonds' at elevated, as well as metallic networks containing Li0 in the order of 1 microm at low pyrolysis temperatures have been observed in concentrations ranging between 10(14) and 10(17) spins mg(-1).

  16. Covalent bonds and their crucial effects on pseudogap formation in α-Al(Mn,Re)Si icosahedral quasicrystalline approximant

    International Nuclear Information System (INIS)

    Kirihara, K.; Nagata, T.; Kimura, K.; Kato, K.; Takata, M.; Nishibori, E.; Sakata, M.

    2003-01-01

    X-ray charge densities of Al-based icosahedral quasicrystalline approximant crystals α-AlReSi, α-AlMnSi, and Al 12 Re were observed by a combination of the maximum entropy method with the Rietveld method. We successfully obtained the clear images of interatomic covalent bonds between Al and transition metals (Mn, Re) and those in the Al (or Si) icosahedron in Mackay icosahedral clusters of both α-AlReSi and α-AlMnSi approximant crystals. The bonding nature of the three kinds of glue atom sites connecting Mackay icosahedral clusters was also clarified. This covalent bonding nature should strongly relate with the enhancement of the electron density-of-states pseudogap near the Fermi level. In addition, the interatomic covalent bonds of α-AlReSi are stronger than those of α-AlMnSi. This fact leads to the low effective carrier density of α-AlReSi in comparison with that of α-AlMnSi. Unlike the covalent bonding nature of an icosahedron in α-AlReSi and α-AlMnSi crystals, the Al icosahedron with an Re center atom exhibits no Al-Al interatomic covalent bonds in the Al 12 Re crystal. The tendency for metallic-covalent bonding conversion in the Al icosahedron, which is related to the atom site occupancy of the icosahedral cluster center, is also strongly supported

  17. Ultrathin SiO{sub 2} layer formed by the nitric acid oxidation of Si (NAOS) method to improve the thermal-SiO{sub 2}/Si interface for crystalline Si solar cells

    Energy Technology Data Exchange (ETDEWEB)

    Matsumoto, Taketoshi; Nakajima, Hiroki; Irishika, Daichi; Nonaka, Takaaki; Imamura, Kentaro; Kobayashi, Hikaru, E-mail: h.kobayashi@sanken.osaka-u.ac.jp

    2017-02-15

    Highlights: • The density of interface states at the SiO{sub 2}/Si interface is decreased by NAOS. • The minority carrier lifetime is increased by the NAOS treatment. • Great interfacial properties of the NAOS layer are kept after thermal oxidation. - Abstract: A combination of the nitric acid oxidation of Si (NAOS) method and post-thermal oxidation is found to efficiently passivate the SiO{sub 2}/n-Si(100) interface. Thermal oxidation at 925 °C and annealing at 450 °C in pure hydrogen atmosphere increases the minority carrier lifetime by three orders of magnitude, and it is attributed to elimination of Si dangling bond interface states. Fabrication of an ultrathin, i.e., 1.1 nm, NAOS SiO{sub 2} layer before thermal oxidation and H{sub 2} annealing further increases the minority carrier lifetime by 30% from 8.6 to 11.1 ms, and decreased the interface state density by 10% from 6.9 × 10{sup 9} to 6.3 × 10{sup 9}eV{sup −1} cm{sup −2}. After thermal oxidation at 800 °C, the SiO{sub 2} layer on the NAOS-SiO{sub 2}/Si(100) structure is 2.26 nm thick, i.e., 0.24 nm thicker than that on the Si(100) surface, while after thermal oxidation at 925 °C, it is 4.2 nm thick, i.e., 0.4 nm thinner than that on Si(100). The chemical stability results from the higher atomic density of a NAOS SiO{sub 2} layer than that of a thermal oxide layer as reported in Ref. [28] (Asuha et al., 2002). Higher minority carrier lifetime in the presence of the NAOS layer indicates that the NAOS-SiO{sub 2}/Si interface with a low interface state density is preserved after thermal oxidation, which supports out-diffusion oxidation mechanism, by which a thermal oxide layer is formed on the NAOS SiO{sub 2} layer.

  18. Locally measuring the adhesion of InP directly bonded on sub-100 nm patterned Si

    International Nuclear Information System (INIS)

    Pantzas, K; Patriarche, G; Beaudoin, G; Itawi, A; Sagnes, I; Talneau, A; Bourhis, E Le; Troadec, D

    2016-01-01

    A nano-scale analogue to the double cantilever experiment that combines instrumented nano-indentation and atomic force microscopy is used to precisely and locally measure the adhesion of InP bonded on sub-100 nm patterned Si using oxide-free or oxide-mediated bonding. Surface-bonding energies of 0.548 and 0.628 J m"−"2, respectively, are reported. These energies correspond in turn to 51% and 57% of the surface bonding energy measured in unpatterned regions on the same samples, i.e. the proportion of unetched Si surface in the patterned areas. The results show that bonding on patterned surfaces can be as robust as on unpatterned surfaces, provided care is taken with the post-patterning surface preparation process and, therefore, open the path towards innovative designs that include patterns embedded in the Si guiding layer of hybrid III-V/Si photonic integrated circuits. (paper)

  19. Interface bond relaxation on the thermal conductivity of Si/Ge core-shell nanowires

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Weifeng; He, Yan; Ouyang, Gang, E-mail: gangouy@hunnu.edu.cn [Key Laboratory of Low-Dimensional Quantum Structures and Quantum Control of Ministry of Education, Synergetic Innovation Center for Quantum Effects and Applications(SICQEA), Hunan Normal University, Changsha 410081 (China); Sun, Changqing [School of Electrical & Electronic Engineering, Nanyang Technological University, Singapore 639798 (Singapore)

    2016-01-15

    The thermal conductivity of Si/Ge core-shell nanowires (CSNWs) is investigated on the basis of atomic-bond-relaxation consideration and continuum mechanics. An analytical model is developed to clarify the interface bond relaxation of Si/Ge CSNWs. It is found that the thermal conductivity of Si core can be modulated through covering with Ge epitaxial layers. The change of thermal conductivity in Si/Ge CSNWs should be attributed to the surface relaxation and interface mismatch between inner Si nanowire and outer Ge epitaxial layer. Our results are in well agreement with the experimental measurements and simulations, suggesting that the presented method provides a fundamental insight of the thermal conductivity of CSNWs from the atomistic origin.

  20. Gelcasting of SiC/Si for preparation of silicon nitride bonded silicon carbide

    International Nuclear Information System (INIS)

    Xie, Z.P.; Tsinghua University, Beijing,; Cheng, Y.B.; Lu, J.W.; Huang, Y.

    2000-01-01

    In the present paper, gelcasting of aqueous slurry with coarse silicon carbide(1mm) and fine silicon particles was investigated to fabricate silicon nitride bonded silicon carbide materials. Through the examination of influence of different polyelectrolytes on the Zeta potential and viscosity of silicon and silicon carbide suspensions, a stable SiC/Si suspension with 60 vol% solid loading could be prepared by using polyelectrolyte of D3005 and sodium alginate. Gelation of this suspension can complete in 10-30 min at 60-80 deg C after cast into mold. After demolded, the wet green body can be dried directly in furnace and the green strength will develop during drying. Complex shape parts with near net size were prepared by the process. Effects of the debindering process on nitridation and density of silicon nitride bonded silicon carbide were also examined. Copyright (2000) The Australian Ceramic Society

  1. Simulation of light-induced degradation of μc-Si in a-Si/μc-Si tandem solar cells by the diode equivalent circuit

    Science.gov (United States)

    Weicht, J. A.; Hamelmann, F. U.; Behrens, G.

    2016-02-01

    Silicon-based thin film tandem solar cells consist of one amorphous (a-Si) and one microcrystalline (μc-Si) silicon solar cell. The Staebler - Wronski effect describes the light- induced degradation and temperature-dependent healing of defects of silicon-based solar thin film cells. The solar cell degradation depends strongly on operation temperature. Until now, only the light-induced degradation (LID) of the amorphous layer was examined in a-Si/μc-Si solar cells. The LID is also observed in pc-Si single function solar cells. In our work we show the influence of the light-induced degradation of the μc-Si layer on the diode equivalent circuit. The current-voltage-curves (I-V-curves) for the initial state of a-Si/pc-Si modules are measured. Afterwards the cells are degraded under controlled conditions at constant temperature and constant irradiation. At fixed times the modules are measured at standard test conditions (STC) (AM1.5, 25°C cell temperature, 1000 W/m2) for controlling the status of LID. After the degradation the modules are annealed at dark conditions for several hours at 120°C. After the annealing the dangling bonds in the amorphous layer are healed, while the degradation of the pc-Si is still present, because the healing of defects in pc-Si solar cells needs longer time or higher temperatures. The solar cells are measured again at STC. With this laboratory measured I-V-curves we are able to separate the values of the diode model: series Rs and parallel resistance Rp, saturation current Is and diode factor n.

  2. Bond-specific reaction kinetics during the oxidation of (111) Si: Effect of n-type doping

    International Nuclear Information System (INIS)

    Gokce, B.; Aspnes, D. E.; Lucovsky, G.; Gundogdu, K.

    2011-01-01

    It is known that a higher concentration of free carriers leads to a higher oxide growth rate in the thermal oxidation of silicon. However, the role of electrons and holes in oxidation chemistry is not clear. Here, we report real-time second-harmonic-generation data on the oxidation of H-terminated (111)Si that reveal that high concentrations of electrons increase the chemical reactivity of the outer-layer Si-Si back bonds relative to the Si-H up bonds. However, the thicknesses of the natural oxides of all samples stabilize near 1 nm at room temperature, regardless of the chemical kinetics of the different bonds.

  3. Effect of strain on bond-specific reaction kinetics during the oxidation of H-terminated (111) Si

    International Nuclear Information System (INIS)

    Gokce, Bilal; Aspnes, David E.; Gundogdu, Kenan

    2011-01-01

    Although strain is used in semiconductor technology for manipulating optical, electronic, and chemical properties of semiconductors, the understanding of the microscopic phenomena that are affected or influenced by strain is still incomplete. Second-harmonic generation data obtained during the air oxidation of H-terminated (111) Si reveal the effect of compressive strain on this chemical reaction. Even small amounts of strain manipulate the reaction kinetics of surface bonds significantly, with tensile strain enhancing oxidation and compressive strain retarding it. This dramatic change suggests a strain-driven charge transfer mechanism between Si-H up bonds and Si-Si back bonds in the outer layer of Si atoms.

  4. Influence of the crystallization process on the luminescence of multilayers of SiGe nanocrystals embedded in SiO2

    International Nuclear Information System (INIS)

    Avella, M.; Prieto, A.C.; Jimenez, J.; Rodriguez, A.; Sangrador, J.; Rodriguez, T.; Ortiz, M.I.; Ballesteros, C.

    2008-01-01

    Multilayers of SiGe nanocrystals embedded in an oxide matrix have been fabricated by low-pressure chemical vapor deposition of SiGe and SiO 2 onto Si wafers (in a single run at 390 deg. C and 50 mTorr, using GeH 4 , Si 2 H 6 and O 2 ) followed by a rapid thermal annealing treatment to crystallize the SiGe nanoparticles. The main emission band is located at 400 nm in both cathodoluminescence and photoluminescence experiments at 80 K and also at room temperature. The annealing conditions (temperatures ranging from 700 to 1000 deg. C and for times of 30 and 60 s) have been investigated in samples with different diameter of the nanoparticles (from ∼3 to ≥5 nm) and oxide interlayer thickness (15 and 35 nm) in order to establish a correlation between the crystallization of the nanoparticles, the degradation of their composition by Ge diffusion and the intensity of the luminescence emission band. Structures with small nanoparticles (3-4.5 nm) separated by thick oxide barriers (∼35 nm) annealed at 900 deg. C for 60 s yield the maximum intensity of the luminescence. An additional treatment at 450 deg. C in forming gas for dangling-bond passivation increases the intensity of the luminescence band by 25-30%

  5. Self-trapping nature of Tl nanoclusters on the Si(111)-7x7 surface

    International Nuclear Information System (INIS)

    Hwang, C G; Kim, N D; Lee, G; Shin, S Y; Kim, J S; Chung, J W

    2008-01-01

    We have studied properties of thallium (Tl) nanoclusters formed on the Si(111)-7x7 surface at room temperature (RT) by utilizing photoemission spectroscopy (PES) and high-resolution electron-energy-loss spectroscopy (HREELS) combined with first principles calculations. Our PES data reveal that the surface states stemming from the Si substrate remain quite inert with Tl adsorption producing no Tl-induced state until saturation at Tl coverage θ=0.21 monolayers. Such a behavior, in sharp contrast with the extremely reactive surface states upon the formation of Na or Li nanoclusters, together with the presence of a unique Tl-induced loss peak in HREELS spectra suggests no strong Si-Tl bonding, and is well understood in terms of gradual filling of Si dangling bonds with increasing θ. Our calculation further indicates the presence of several metastable atomic structures of Tl nanoclusters at RT rapidly transforming from one to another faster than 10 10 flippings per second. We thus conclude that the highly mobile Tl atoms form self-trapped nanoclusters within the attractive basins of the Si substrate at RT with several metastable phases. The mobile and multi-phased nature of Tl nanoclusters not only accounts for all the existing experimental observations available at present, but also provides an example of self-trapping of atoms in a nanometre-scale region

  6. Organic functionalization of silicane with formaldehyde and propanaldehyde

    International Nuclear Information System (INIS)

    Morachis-Galindo, Diego; Rubio-Pereda, Pamela; Takeuchi, Noboru

    2017-01-01

    Highlights: • Reactivity of silicane upon radical initiated addition of aldehydes is studied using periodic DFT ab initio calculations. • Thermodynamics and kinetics predict that the addition reaction of aldehydes on silicane is highly probable to occur. • Total energy calculations suggest that the radical initiated addition reaction of aldehydes on silicane is even more favorable in comparison with the H-Si(111) surface. • Aldehydes show enhanced reactivity upon adsorption on silicane in comparison with hydrocarbons. • The self-propagating character of the reaction has been shown. - Abstract: We have studied the addition reaction of aldehydes on silicane by means of periodic density functional theory. The reaction is initiated at a dangling bond, formed by removing a hydrogen atom from the surface. An incoming unsaturated molecule can attach to the surface by reacting with the dangling bond and forming an intermediate carbon radical state. After abstraction of a neighboring H atom, the molecule becomes stable and a new dangling bond is formed. Thermodynamics and kinetics suggest that adsorption is highly probable to occur. Even more, comparisons with the addition reaction of aldehydes on H-Si(111) and the adsorption of hydrocarbons on silicane, suggest that reaction of aldehydes on silicane is even more favorable. This might be explained in terms of the enhanced polar ambient in silicane with respect to the H-Si(111) surface in the first case, and by the higher stability of Si-O bonds with respect to Si-C bonds in the later. Also, calculations suggest that the attachment of a second molecule is also favorable, indicating the possibility of a chain reaction.

  7. Organic functionalization of silicane with formaldehyde and propanaldehyde

    Energy Technology Data Exchange (ETDEWEB)

    Morachis-Galindo, Diego, E-mail: dmorachi@cicese.edu.mx [Centro de Investigación Científica y de Educación Superior de Ensenada 3918, Código Postal 22860, Ensenada, Baja California (Mexico); Rubio-Pereda, Pamela, E-mail: rubio.pereda@gmail.com [Centro de Investigación Científica y de Educación Superior de Ensenada 3918, Código Postal 22860, Ensenada, Baja California (Mexico); Takeuchi, Noboru, E-mail: takeuchi@cnyn.unam.mx [Centro de Nanociencias y Nanotecnología, Universidad Nacional Autónoma de México, Apartado Postal 14, Código Postal 22800, Ensenada, Baja California (Mexico)

    2017-01-15

    Highlights: • Reactivity of silicane upon radical initiated addition of aldehydes is studied using periodic DFT ab initio calculations. • Thermodynamics and kinetics predict that the addition reaction of aldehydes on silicane is highly probable to occur. • Total energy calculations suggest that the radical initiated addition reaction of aldehydes on silicane is even more favorable in comparison with the H-Si(111) surface. • Aldehydes show enhanced reactivity upon adsorption on silicane in comparison with hydrocarbons. • The self-propagating character of the reaction has been shown. - Abstract: We have studied the addition reaction of aldehydes on silicane by means of periodic density functional theory. The reaction is initiated at a dangling bond, formed by removing a hydrogen atom from the surface. An incoming unsaturated molecule can attach to the surface by reacting with the dangling bond and forming an intermediate carbon radical state. After abstraction of a neighboring H atom, the molecule becomes stable and a new dangling bond is formed. Thermodynamics and kinetics suggest that adsorption is highly probable to occur. Even more, comparisons with the addition reaction of aldehydes on H-Si(111) and the adsorption of hydrocarbons on silicane, suggest that reaction of aldehydes on silicane is even more favorable. This might be explained in terms of the enhanced polar ambient in silicane with respect to the H-Si(111) surface in the first case, and by the higher stability of Si-O bonds with respect to Si-C bonds in the later. Also, calculations suggest that the attachment of a second molecule is also favorable, indicating the possibility of a chain reaction.

  8. Hydrogen passivation of polycrystalline Si thin film solar cells

    Energy Technology Data Exchange (ETDEWEB)

    Gorka, Benjamin

    2010-12-15

    Hydrogen passivation is a key process step in the fabrication of polycrystalline Si (poly-Si) thin film solar cells. In this work a parallel plate rf plasma setup was used for the hydrogen passivation treatment. The main topics that have been investigated are (i) the role of plasma parameters (like hydrogen pressure, electrode gap and plasma power), (ii) the dynamics of the hydrogen treatment and (iii) passivation of poly-Si with different material properties. Passivation was characterized by measuring the open-circuit voltage V{sub OC} of poly-Si reference samples. Optimum passivation conditions were found by measurements of the breakdown voltage V{sub brk} of the plasma for different pressures p and electrode gaps d. For each pressure, the best passivation was achieved at a gap d that corresponded to the minimum in V{sub brk}. Plasma simulations were carried out, which indicate that best V{sub OC} corresponds to a minimum in ion energy. V{sub OC} was not improved by a larger H flux. Investigations of the passivation dynamic showed that a plasma treatment in the lower temperature range ({<=}400 C) is slow and takes several hours for the V{sub OC} to saturate. Fast passivation can be successfully achieved at elevated temperatures around 500 C to 600 C with a plateau time of 10 min. It was found that prolonged hydrogenation leads to a loss in V{sub OC}, which is less pronounced within the observed optimum temperature range (500 C-600 C). Electron beam evaporation has been investigated as an alternative method to fabricate poly-Si absorbers. The material properties have been tuned by alteration of substrate temperature T{sub dep}=200-700 C and were characterized by Raman, ESR and V{sub OC} measurements. Largest grains were obtained after solid phase crystallization (SPC) of a-Si, deposited in the temperature range of 300 C. The defect concentration of Si dangling bonds was lowered by passivation by about one order of magnitude. The lowest dangling bond concentration

  9. Rate equation analysis of hydrogen uptake on Si (100) surfaces

    International Nuclear Information System (INIS)

    Inanaga, S.; Rahman, F.; Khanom, F.; Namiki, A.

    2005-01-01

    We have studied the uptake process of H on Si (100) surfaces by means of rate equation analysis. Flowers' quasiequilibrium model for adsorption and desorption of H [M. C. Flowers, N. B. H. Jonathan, A. Morris, and S. Wright, Surf. Sci. 396, 227 (1998)] is extended so that in addition to the H abstraction (ABS) and β 2 -channel thermal desorption (TD) the proposed rate equation further includes the adsorption-induced desorption (AID) and β 1 -TD. The validity of the model is tested by the experiments of ABS and AID rates in the reaction system H+D/Si (100). Consequently, we find it can well reproduce the experimental results, validating the proposed model. We find the AID rate curve as a function of surface temperature T s exhibits a clear anti-correlation with the bulk dangling bond density versus T s curve reported in the plasma-enhanced chemical vapor deposition (CVD) for amorphous Si films. The significance of the H chemistry in plasma-enhanced CVD is discussed

  10. Wafer-level integration of NiTi shape memory alloy on silicon using Au–Si eutectic bonding

    International Nuclear Information System (INIS)

    Gradin, Henrik; Bushra, Sobia; Braun, Stefan; Stemme, Göran; Van der Wijngaart, Wouter

    2013-01-01

    This paper reports on the wafer level integration of NiTi shape memory alloy (SMA) sheets with silicon substrates through Au–Si eutectic bonding. Different bond parameters, such as Au layer thicknesses and substrate surface treatments were evaluated. The amount of gold in the bond interface is the most important parameter to achieve a high bond yield; the amount can be determined by the barrier layers between the Au and Si or by the amount of Au deposition. Deposition of a gold layer of more than 1 μm thickness before bonding gives the most promising results. Through patterning of the SMA sheet and by limiting bonding to small areas, stresses created by the thermal mismatch between Si and NiTi are reduced. With a gold layer of 1 μm thickness and bond areas between 200 × 200 and 800 × 800 μm 2 a high bond strength and a yield above 90% is demonstrated. (paper)

  11. Tight-binding molecular dynamics simulation of charge state effects in semiconductors

    CERN Document Server

    Khakimov, Z M; Sulaymonov, N T; Kiv, A E; Levin, A A

    2002-01-01

    New model of Si-H bond dissociation has been proposed and tested in the cluster Si sub 1 sub 0 H sub 1 sub 6 by the simulation approach that combines classical molecular dynamics method and the self-consistent tight-binding electronic and total energy calculation one. It is shown that the monohydride Si-H bond is unstable with respect to formation of silicon dangling bond and bend bridge Si-H-Si bond when this cluster traps the single positive charge. In this case hydrogen atom migrates rather rotating around Si-Si bond than crossing the center of this bond (the bond-centered position). The model can be useful for understanding hydrogen related phenomena at surfaces, interfaces, internal voids of various hydrogenated silicon systems: electronic devices, silicon solar cells, and nanocrystalline and porous silicon. (author)

  12. Single OR molecule and OR atomic circuit logic gates interconnected on a Si(100)H surface

    International Nuclear Information System (INIS)

    Ample, F; Joachim, C; Duchemin, I; Hliwa, M

    2011-01-01

    Electron transport calculations were carried out for three terminal OR logic gates constructed either with a single molecule or with a surface dangling bond circuit interconnected on a Si(100)H surface. The corresponding multi-electrode multi-channel scattering matrix (where the central three terminal junction OR gate is the scattering center) was calculated, taking into account the electronic structure of the supporting Si(100)H surface, the metallic interconnection nano-pads, the surface atomic wires and the molecule. Well interconnected, an optimized OR molecule can only run at a maximum of 10 nA output current intensity for a 0.5 V bias voltage. For the same voltage and with no molecule in the circuit, the output current of an OR surface atomic scale circuit can reach 4 μA.

  13. Buffer-eliminated, charge-neutral epitaxial graphene on oxidized 4H-SiC (0001) surface

    International Nuclear Information System (INIS)

    Sirikumara, Hansika I.; Jayasekera, Thushari

    2016-01-01

    Buffer-eliminated, charge-neutral epitaxial graphene (EG) is important to enhance its potential in device applications. Using the first principles Density Functional Theory calculations, we investigated the effect of oxidation on the electronic and structural properties of EG on 4H-SiC (0001) surface. Our investigation reveals that the buffer layer decouples from the substrate in the presence of both silicate and silicon oxy-nitride at the interface, and the resultant monolayer EG is charge-neutral in both cases. The interface at 4H-SiC/silicate/EG is characterized by surface dangling electrons, which opens up another route for further engineering EG on 4H-SiC. Dangling electron-free 4H-SiC/silicon oxy-nitride/EG is ideal for achieving charge-neutral EG.

  14. Si(111)-7 x 7: First-principles study of dynamics

    International Nuclear Information System (INIS)

    Stich, I.; Kohanoff, J.; Terakura, K.

    1995-12-01

    We present a large-scale fully ab initio molecular dynamics study of dynamical properties of the Takayanagi reconstructed Si(111)-7 x 7 surface. The simulation reproduces well the experimentally determined features of the phonon spectra and clarifies their nature and origin. Correlations are found between these dynamical properties and elements of the local electronic structure of the adatom dangling bonds. We find evidence for important anharmonic effects of below room temperature. Use of non-traditional signal-processing methods allows for a considerable insight into the details of the dynamics from a short-duration molecular dynamics trajectory. Results of this analysis significantly extend/modify the results of the previous studies based on more simplified models. (author). 29 refs, 12 figs, 1 tab

  15. Communication: Visualization and spectroscopy of defects induced by dehydrogenation in individual silicon nanocrystals

    Science.gov (United States)

    Kislitsyn, Dmitry A.; Mills, Jon M.; Kocevski, Vancho; Chiu, Sheng-Kuei; DeBenedetti, William J. I.; Gervasi, Christian F.; Taber, Benjamen N.; Rosenfield, Ariel E.; Eriksson, Olle; Rusz, Ján; Goforth, Andrea M.; Nazin, George V.

    2016-06-01

    We present results of a scanning tunneling spectroscopy (STS) study of the impact of dehydrogenation on the electronic structures of hydrogen-passivated silicon nanocrystals (SiNCs) supported on the Au(111) surface. Gradual dehydrogenation is achieved by injecting high-energy electrons into individual SiNCs, which results, initially, in reduction of the electronic bandgap, and eventually produces midgap electronic states. We use theoretical calculations to show that the STS spectra of midgap states are consistent with the presence of silicon dangling bonds, which are found in different charge states. Our calculations also suggest that the observed initial reduction of the electronic bandgap is attributable to the SiNC surface reconstruction induced by conversion of surface dihydrides to monohydrides due to hydrogen desorption. Our results thus provide the first visualization of the SiNC electronic structure evolution induced by dehydrogenation and provide direct evidence for the existence of diverse dangling bond states on the SiNC surfaces.

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

    Energy Technology Data Exchange (ETDEWEB)

    Bo, Maolin; Huang, Yongli; Zhang, Ting [Key Laboratory of Low-Dimensional Materials and Application Technologies, Xiangtan University, Hunan 411105 (China); Wang, Yan, E-mail: ywang8@hnust.edu.cn, E-mail: ecqsun@ntu.edu.sg [Key Laboratory of Low-Dimensional Materials and Application Technologies, Xiangtan University, Hunan 411105 (China); School of Information and Electronic Engineering, Hunan University of Science and Technology, Hunan 411201 (China); Zhang, Xi [School of Electrical and Electronic Engineering, Nanyang Technological University, Singapore 639798 (Singapore); Li, Can [Center for Coordination Bond Engineering, School of Materials Science and Engineering, China Jiliang University, Hangzhou 330018 (China); Sun, Chang Q., E-mail: ywang8@hnust.edu.cn, E-mail: ecqsun@ntu.edu.sg [Key Laboratory of Low-Dimensional Materials and Application Technologies, Xiangtan University, Hunan 411105 (China); School of Electrical and Electronic Engineering, Nanyang Technological University, Singapore 639798 (Singapore); Center for Coordination Bond Engineering, School of Materials Science and Engineering, China Jiliang University, Hangzhou 330018 (China)

    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.

  17. First principles study of lithium insertion in bulk silicon

    KAUST Repository

    Wan, Wenhui

    2010-09-23

    Si is an important anode material for the next generation of Li ion batteries. Here the energetics and dynamics of Li atoms in bulk Si have been studied at different Li concentrations on the basis of first principles calculations. It is found that Li prefers to occupy an interstitial site as a shallow donor rather than a substitutional site. The most stable position is the tetrahedral (Td) site. The diffusion of a Li atom in the Si lattice is through a Td-Hex-Td trajectory, where the Hex site is the hexagonal transition site with an energy barrier of 0.58 eV. We have also systematically studied the local structural transition of a LixSi alloy with x varying from 0 to 0.25. At low doping concentration (x = 0-0.125), Li atoms prefer to be separated from each other, resulting in a homogeneous doping distribution. Starting from x = 0.125, Li atoms tend to form clusters induced by a lattice distortion with frequent breaking and reforming of Si-Si bonds. When x ≥ 0.1875, Li atoms will break some Si-Si bonds permanently, which results in dangling bonds. These dangling bonds create negatively charged zones, which is the main driving force for Li atom clustering at high doping concentration. © 2010 IOP Publishing Ltd.

  18. Structural, bonding, anisotropic mechanical and thermal properties of Al4SiC4 and Al4Si2C5 by first-principles investigations

    Directory of Open Access Journals (Sweden)

    Liang Sun

    2016-09-01

    Full Text Available The structural, bonding, electronic, mechanical and thermal properties of ternary aluminum silicon carbides Al4SiC4 and Al4Si2C5 are investigated by first-principles calculations combined with the Debye quasi-harmonic approximation. All the calculated mechanical constants like bulk, shear and Young's modulus are in good agreement with experimental values. Both compounds show distinct anisotropic elastic properties along different crystalline directions, and the intrinsic brittleness of both compounds is also confirmed. The elastic anisotropy of both aluminum silicon carbides originates from their bonding structures. The calculated band gap is obtained as 1.12 and 1.04 eV for Al4SiC4 and Al4Si2C5 respectively. From the total electron density distribution map, the obvious covalent bonds exist between Al and C atoms. A distinct electron density deficiency sits between AlC bond along c axis among Al4SiC4, which leads to its limited tensile strength. Meanwhile, the anisotropy of acoustic velocities for both compounds is also calculated and discussed.

  19. Bonding of Si wafers by surface activation method for the development of high efficiency high counting rate radiation detectors

    International Nuclear Information System (INIS)

    Kanno, Ikuo; Yamashita, Makoto; Onabe, Hideaki

    2006-01-01

    Si wafers with two different resistivities ranging over two orders of magnitude were bonded by the surface activation method. The resistivities of bonded Si wafers were measured as a function of annealing temperature. Using calculations based on a model, the interface resistivities of bonded Si wafers were estimated as a function of the measured resistivities of bonded Si wafers. With thermal treatment from 500degC to 900degC, all interfaces showed high resistivity, with behavior that was close to that of an insulator. Annealing at 1000degC decreased the interface resistivity and showed close to ideal bonding after thermal treatment at 1100degC. (author)

  20. Formation of III–V-on-insulator structures on Si by direct wafer bonding

    International Nuclear Information System (INIS)

    Yokoyama, Masafumi; Iida, Ryo; Ikku, Yuki; Kim, Sanghyeon; Takenaka, Mitsuru; Takagi, Shinichi; Takagi, Hideki; Yasuda, Tetsuji; Yamada, Hisashi; Ichikawa, Osamu; Fukuhara, Noboru; Hata, Masahiko

    2013-01-01

    We have studied the formation of III–V-compound-semiconductors-on-insulator (III–V-OI) structures with thin buried oxide (BOX) layers on Si wafers by using developed direct wafer bonding (DWB). In order to realize III–V-OI MOSFETs with ultrathin body and extremely thin body (ETB) InGaAs-OI channel layers and ultrathin BOX layers, we have developed an electron-cyclotron resonance (ECR) O 2 plasma-assisted DWB process with ECR sputtered SiO 2 BOX layers and a DWB process based on atomic-layer-deposition Al 2 O 3 (ALD-Al 2 O 3 ) BOX layers. It is essential to suppress micro-void generation during wafer bonding process to achieve excellent wafer bonding. We have found that major causes of micro-void generation in DWB processes with ECR-SiO 2 and ALD-Al 2 O 3 BOX layers are desorption of Ar and H 2 O gas, respectively. In order to suppress micro-void generation in the ECR-SiO 2 BOX layers, it is effective to introduce the outgas process before bonding wafers. On the other hand, it is a possible solution for suppressing micro-void generation in the ALD-Al 2 O 3 BOX layers to increase the deposition temperature of the ALD-Al 2 O 3 BOX layers. It is also another possible solution to deposit ALD-Al 2 O 3 BOX layers on thermally oxidized SiO 2 layers, which can absorb the desorption gas from ALD-Al 2 O 3 BOX layers. (invited paper)

  1. Impurity-defect complexes in hydrogenated amorphous silicon

    International Nuclear Information System (INIS)

    Yang, L.H.; Fong, C.Y.; Nichols, C.S.

    1991-01-01

    The two most outstanding features observed for dopants in hydrogenated amorphous silicon (a-Si:H)-a shift in the Fermi level accompanied by an increase in the defect density and an absence of degenerate doping have previously been postulated to stem from the formation of substitutional dopant-dangling bond complexes. Using first-principles self-consistent pseudopotential calculations in conjunction with a supercell model for the amorphous network and the ability of network relaxation from the first-principles results. The authors have studied the electronic and structural properties of substitutional fourfold-coordinated phosphorus and boron at the second neighbor position to a dangling bond defect. This paper demonstrates that such impurity-defect complexes can account for the general features observed experimentally in doped a-Si:H

  2. Phosphorus doping of Si nanocrystals: Interface defects and charge compensation

    International Nuclear Information System (INIS)

    Stegner, A.R.; Pereira, R.N.; Klein, K.; Wiggers, H.; Brandt, M.S.; Stutzmann, M.

    2007-01-01

    Using electron paramagnetic resonance (EPR), Fourier-transform infrared absorption (FTIR) and temperature programmed desorption (TPD), we have investigated the doping of silicon nanocrystals (Si-ncs) and the interaction between intrinsic defects and dopants. Si-ncs were produced in a low-pressure microwave plasma reactor using silane as precursor gas. Phosphorus doping was achieved by addition of phosphine to the precursor gas. The low temperature EPR spectra of all P-doped samples display a line at g=1.998, which is the fingerprint of substitutional P in crystalline silicon for [P]>10 18 cm -3 . In addition, the characteristic hyperfine signature of P in Si is also observed for samples with nominal P doping levels below 10 19 cm -3 . Two more features are observed in our EPR spectra: a broad band located at g=2.0056, due to isotropic Si dangling bonds (Si-dbs), and an axially symmetric powder pattern (g perpendicular =2.0087,g parallel =2.0020) arising from Si-dbs at the interface between the crystalline Si core and a native oxide shell. The formation of this oxide layer and the presence of different H-termination configurations are revealed by FTIR spectroscopy. The density of Si-dbs is reduced in P-doped samples, indicating a sizable compensation of the doping by Si-dbs. This compensation effect was verified by H desorption, which enhances the density of Si-dbs, in combination with TPD and FTIR

  3. Si-H bond dynamics in hydrogenated amorphous silicon

    Science.gov (United States)

    Scharff, R. Jason; McGrane, Shawn D.

    2007-08-01

    The ultrafast structural dynamics of the Si-H bond in the rigid solvent environment of an amorphous silicon thin film is investigated using two-dimensional infrared four-wave mixing techniques. The two-dimensional infrared (2DIR) vibrational correlation spectrum resolves the homogeneous line shapes ( 4ps waiting times. The Si-H stretching mode anharmonic shift is determined to be 84cm-1 and decreases slightly with vibrational frequency. The 1→2 linewidth increases with vibrational frequency. Frequency dependent vibrational population times measured by transient grating spectroscopy are also reported. The narrow homogeneous line shape, large inhomogeneous broadening, and lack of spectral diffusion reported here present the ideal backdrop for using a 2DIR probe following electronic pumping to measure the transient structural dynamics implicated in the Staebler-Wronski degradation [Appl. Phys. Lett. 31, 292 (1977)] in a-Si:H based solar cells.

  4. Enhanced surface modification engineering (H, F, Cl, Br, and NO{sub 2}) of CdS nanowires with and without surface dangling bonds

    Energy Technology Data Exchange (ETDEWEB)

    Zeng, Yijie; Xing, Huaizhong, E-mail: xinghz@dhu.edu.cn; Lu, Aijiang; Wang, Chunrui; Xu, Xiaofeng [Department of Applied Physics and State Key Laboratory for Modification of Chemical Fibers and Polymer Materials, Donghua University, Ren Min Road 2999, Songjiang District, Shanghai 201620 (China); Huang, Yan; Chen, Xiaoshuang, E-mail: jqwang@ee.ecnu.edu.cn, E-mail: xschen@mail.sitp.ac.cn [National Lab. of Infrared Physics, Shanghai Institute for Technical Physics, Chinese Academy of Science, 500 Yu Tian Road, Shanghai 200083 (China); Wang, Jiqing, E-mail: jqwang@ee.ecnu.edu.cn, E-mail: xschen@mail.sitp.ac.cn [Key Laboratory of Polarized Materials and Devices, East China Normal University, Shanghai 200062 (China)

    2015-08-07

    Semiconductor nanowires (NWs) can be applied in gas sensing and cell detection, but the sensing mechanism is not clearly understood. In this study, surface modification effect on the electronic properties of CdS NWs for different diameters with several species (H, F, Cl, Br, and NO{sub 2}) is investigated by first principles calculations. The surface dangling bonds and halogen elements are chosen to represent the environment of the surface. Halogen passivation drastically changes the band gaps due to the strong electronegativity and the energy level of halogen atoms. Density of states analysis indicates that valence band maximum (VBM) of halogen-passivated NWs is formed by the p states of halogen atoms, while VBM of H-passivated NWs is originated from Cd 4d and S 3p orbitals. To illustrate that surface modification can be applied in gas sensing, NO{sub 2}-absorbed NWs with different coverage are calculated. Low coverage of NO{sub 2} introduces a deep p-type dopant-like level, while high coverage introduces a shallow n-type dopant-like level into the band structure. The transformation is due to that at low coverage the adsorption is chemical while at high coverage is physical. These findings might promote the understanding of surface modification effect and the sensing mechanism of NWs as gas sensors.

  5. Si quantum dot structures and their applications

    Science.gov (United States)

    Shcherbyna, L.; Torchynska, T.

    2013-06-01

    This paper presents briefly the history of emission study in Si quantum dots (QDs) in the last two decades. Stable light emission of Si QDs and NCs was observed in the spectral ranges: blue, green, orange, red and infrared. These PL bands were attributed to the exciton recombination in Si QDs, to the carrier recombination through defects inside of Si NCs or via oxide related defects at the Si/SiOx interface. The analysis of recombination transitions and the different ways of the emission stimulation in Si QD structures, related to the element variation for the passivation of surface dangling bonds, as well as the plasmon induced emission and rare earth impurity activation, have been presented. The different applications of Si QD structures in quantum electronics, such as: Si QD light emitting diodes, Si QD single union and tandem solar cells, Si QD memory structures, Si QD based one electron devices and double QD structures for spintronics, have been discussed as well. Note the significant worldwide interest directed toward the silicon-based light emission for integrated optoelectronics is related to the complementary metal-oxide semiconductor compatibility and the possibility to be monolithically integrated with very large scale integrated (VLSI) circuits. The different features of poly-, micro- and nanocrystalline silicon for solar cells, that is a mixture of both amorphous and crystalline phases, such as the silicon NCs or QDs embedded in a α-Si:H matrix, as well as the thin film 2-cell or 3-cell tandem solar cells based on Si QD structures have been discussed as well. Silicon NC based structures for non-volatile memory purposes, the recent studies of Si QD base single electron devices and the single electron occupation of QDs as an important component to the measurement and manipulation of spins in quantum information processing have been analyzed as well.

  6. Interfacial microstructure of partial transient liquid phase bonded Si3N4-to-Inconel 718 joints

    International Nuclear Information System (INIS)

    Kim, Jae Joong; Park, Jin-Woo; Eagar, Thomas W.

    2003-01-01

    This work presents transmission electron microscopy (TEM) analysis of the interfacial microstructure in Si 3 N 4 -to-Inconel 718 joints with Ni interlayers produced by partial transient liquid phase bonding (PTLPB). Ti and Cu microfoils have been inserted between Si 3 N 4 and the Ni interlayer and joining has been performed at lower temperatures than previous PTLPBs of Si 3 N 4 with the same insert metals. The TEM work is focused on phase identification of the reaction layers between the Si 3 N 4 and the Ni interlayer. According to the TEM analysis, most of the Cu precipitates without reacting with Ti and Ni. Si diffused in the filler metal and thin reaction layer formed at the interface between Si 3 N 4 and the filler metal producing good bond-formation and hence, high interfacial strength. No interfacial fractures occurred after cooling from the bonding temperature of 900 deg. C, which supports the results observed in the TEM analysis. This work confirms that this joining process can produce a more heat resistant Si 3 N 4 -to-Inconel 718 joint than active brazing using Ag-Cu-Ti alloys

  7. Density functional theory study of the structural and bonding mechanism of molecular oxygen (O2) with C3Si

    Science.gov (United States)

    Parida, Saroj K.; Behera, C.; Sahu, Sridhar

    2018-07-01

    The investigations of pure and heteroatom doped carbon clusters have created great interest because of their enormous prospective applications in various research zones, for example, optoelectronics, semiconductors, material science, energy storage devices, astro-science and so on. In this article, the interaction of molecular oxygen (O2) with C3Si has explored within a density functional theory (DFT). Different possible types of structure for C3SiO2 have collected. Among five different kinds of structure, the structure-1a, 1A1 is more energetically stable. The nature of the bonding of O2 and C3Si, in C3SiO2 has been studied by using Bader's topological analysis of the electron charge density distribution ρ(r) , Laplacian ∇2 ρ(r) and total energy density H(r) at the bond critical points (BCPs) of the structures within the framework of the atoms in molecules theory (AIM). The bonding mechanism of O2 and C3Si in C3SiO2 prompts to the fundamental understanding of the interaction of C3Si with oxygen molecule. It is interesting to note that, two types of bonding mechanism are established in same C3SiO2 system such as (i) shared-kind interactions (ii) closed-shell interactions. From various kinds of structure, Csbnd C bonds in all structures are shown as shared-kind interactions whereas Csbnd Si, Osbnd O bonds are classified as closed-shell type interactions with a certain degree of covalent character.

  8. Bonding Characteristics and Chemical Inertness of Zr–Si–N Coatings with a High Si Content in Glass Molding

    Directory of Open Access Journals (Sweden)

    Li-Chun Chang

    2018-05-01

    Full Text Available High-Si-content transition metal nitride coatings, which exhibited an X-ray amorphous phase, were proposed as protective coatings on glass molding dies. In a previous study, the Zr–Si–N coatings with Si contents of 24–30 at.% exhibited the hardness of Si3N4, which was higher than those of the middle-Si-content (19 at.% coatings. In this study, the bonding characteristics of the constituent elements of Zr–Si–N coatings were evaluated through X-ray photoelectron spectroscopy. Results indicated that the Zr 3d5/2 levels were 179.14–180.22 and 180.75–181.61 eV for the Zr–N bonds in ZrN and Zr3N4 compounds, respectively. Moreover, the percentage of Zr–N bond in the Zr3N4 compound increased with increasing Si content in the Zr–Si–N coatings. The Zr–N bond of Zr3N4 dominated when the Si content was >24 at.%. Therefore, high Si content can stabilize the Zr–N compound in the M3N4 bonding structure. Furthermore, the thermal stability and chemical inertness of Zr–Si–N coatings were evaluated by conducting thermal cycle annealing at 270 °C and 600 °C in a 15-ppm O2–N2 atmosphere. The results indicated that a Zr22Si29N49/Ti/WC assembly was suitable as a protective coating against SiO2–B2O3–BaO-based glass for 450 thermal cycles.

  9. Sequential C-Si Bond Formations from Diphenylsilane: Application to Silanediol Peptide Isostere Precursors

    DEFF Research Database (Denmark)

    Nielsen, Lone; Skrydstrup, Troels

    2008-01-01

    and the first new carbon-silicon bond. The next step is the reduction of this hydridosilane with lithium metal providing a silyl lithium reagent, which undergoes a highly diastereoselective addition to an optically active tert-butanesulfinimine, thus generating the second C-Si bond. This method allows...

  10. Origin of the n -type and p -type conductivity of MoS 2 monolayers on a SiO 2 substrate

    KAUST Repository

    Dolui, Kapildeb

    2013-04-02

    Ab initio density functional theory calculations are performed to study the electronic properties of a MoS2 monolayer deposited over a SiO 2 substrate in the presence of interface impurities and defects. When MoS2 is placed on a defect-free substrate, the oxide plays an insignificant role since the conduction band top and the valence band minimum of MoS2 are located approximately in the middle of the SiO2 band gap. However, if Na impurities and O dangling bonds are introduced at the SiO2 surface, these lead to localized states, which modulate the conductivity of the MoS2 monolayer from n- to p-type. Our results show that the conductive properties of MoS2 deposited on SiO 2 are mainly determined by the detailed structure of the MoS 2/SiO2 interface, and suggest that doping the substrate can represent a viable strategy for engineering MoS2-based devices. © 2013 American Physical Society.

  11. Improvement of thick a-Si radiation detectors by field profile tailoring

    International Nuclear Information System (INIS)

    Drewery, J.S.; Cho, G.; Jing, T.; Kaplan, S.N.; Mireshghi, A.; Perez-Mendez, V.; Wildermuth, D.

    1992-04-01

    Application of thick (∼50 μm) a-Si p-i-n diodes as a direct radiation detector for minimum ionizing particles is hampered by the need to apply large bias voltages in order fully to deplete the detecting intrinsic layer, which typically contains 5 - 10 x 10 14 ionizable dangling bonds per CM 3 . By insertion of thin p-type layers at intervals within the intrinsic layer, the required depletion voltage can be reduced by a factor of at least 1/(n+l) where n is the number of layers inserted. This principle is demonstrated for devices approximately 12μm in thickness. It is shown that electron losses within the p type layer can be kept to minimum by choice of a low doping concentration for the introduced players

  12. Fusion bonding of Si wafers investigated by x ray diffraction

    DEFF Research Database (Denmark)

    Weichel, Steen; Grey, Francois; Rasmussen, Kurt

    2000-01-01

    The interface structure of bonded Si(001) wafers with twist angle 6.5 degrees is studied as a function of annealing temperature. An ordered structure is observed in x-ray diffraction by monitoring a satellite reflection due to the periodic modulation near the interface, which results from...

  13. The three-electron bond =Si

    DEFF Research Database (Denmark)

    Mattsson, Kent Erik

    2013-01-01

    The formation and bleaching of color centers during annealing of pre-darkened ytterbium-doped silica fibers is modeled by three-electron bond (TEB) = Si... bonds is described in terms of a Markov statistical model with state change set by Bose-Einstein phonon statistics. The center hold one terminal and four active states with activation energies for transitions among these found to match bond energies of molecular oxygen in ionic character bonds of 1...... and 1½ bond order. Experimentally observed in- and decrease in absorption during ramp and isothermal annealing of pre-darkened ytterbium co-doped silica fibers are hereby matched by a set of = Si

  14. Determination of the bonding of alkyl monolayers to the Si(111) surface using chemical-shift, scanned-energy photoelectron diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Terry, J.; Linford, M.R.; Wigren, C.; Cao, R.; Pianetta, P.; Chidsey, C.E. [Stanford University, Stanford, California 94309 (United States)

    1997-08-01

    The bonding of alkyl monolayers to Si(111) surfaces has been studied by conventional x-ray photoelectron spectroscopy (XPS) and chemical-shift, scanned-energy photoelectron diffraction (PED) using synchrotron radiation. Two very different wet-chemical methods have been used to prepare the alkyl monolayers: (i) olefin insertion into the H{endash}Si bond on the H{endash}Si(111) surface, and (ii) replacement of Cl on the Cl{endash}Si(111) surface by an alkyl group from an alkyllithium reagent. In both cases, XPS has revealed a C 1s signal chemically shifted to lower binding energy, which we have assigned to carbon bonded to silicon. PED has shown that both preparative methods result in carbon bonded in an atop site with the expected C{endash}Si bond length of 1.85{plus_minus}0.05{Angstrom}. Chemical-shift, scanned-energy photoelectron diffraction is a particularly valuable probe of local structure at surfaces that contain the same element in multiple, chemically distinct environments. {copyright} {ital 1997 American Institute of Physics.}

  15. Determination of the bonding of alkyl monolayers to the Si(111) surface using chemical-shift, scanned-energy photoelectron diffraction

    International Nuclear Information System (INIS)

    Terry, J.; Linford, M.R.; Wigren, C.; Cao, R.; Pianetta, P.; Chidsey, C.E.

    1997-01-01

    The bonding of alkyl monolayers to Si(111) surfaces has been studied by conventional x-ray photoelectron spectroscopy (XPS) and chemical-shift, scanned-energy photoelectron diffraction (PED) using synchrotron radiation. Two very different wet-chemical methods have been used to prepare the alkyl monolayers: (i) olefin insertion into the H endash Si bond on the H endash Si(111) surface, and (ii) replacement of Cl on the Cl endash Si(111) surface by an alkyl group from an alkyllithium reagent. In both cases, XPS has revealed a C 1s signal chemically shifted to lower binding energy, which we have assigned to carbon bonded to silicon. PED has shown that both preparative methods result in carbon bonded in an atop site with the expected C endash Si bond length of 1.85±0.05 Angstrom. Chemical-shift, scanned-energy photoelectron diffraction is a particularly valuable probe of local structure at surfaces that contain the same element in multiple, chemically distinct environments. copyright 1997 American Institute of Physics

  16. Formation of Me–O–Si covalent bonds at the interface between polysilazane and stainless steel

    Energy Technology Data Exchange (ETDEWEB)

    Amouzou, Dodji, E-mail: adodji@gmail.com [Research Centre in Physics of Matter and Radiation (PMR), University of Namur, Rue de Bruxelles 61, 5000 Namur (Belgium); Fourdrinier, Lionel; Maseri, Fabrizio [CRM-Group, Boulevard de Colonster, B 57, 4000 Liège (Belgium); Sporken, Robert [Research Centre in Physics of Matter and Radiation (PMR), University of Namur, Rue de Bruxelles 61, 5000 Namur (Belgium)

    2014-11-30

    Highlights: • Natural metal-oxides, hydroxides are detected on the top surface of steel substrates we tested. • Polysilazane reacts with hydroxide functional groups on steel substrates to form Cr–O–Si and Fe–O–Si covalent bonds. • Covalent bonding between steel and polysilazane at the interface was probed using spectroscopic techniques. - Abstract: In earlier works, we demonstrated the potential of polysilazane (PSZ) coatings for a use as insulating layers in Cu(In,Ga)Se{sub 2} (CIGS) solar cells prepared on steels substrates and showed a good adhesion between PSZ coatings and both AISI316 and AISI430 steels. In the present paper, spectroscopic techniques are used to elucidate the reason of such adhesion. X-ray Photoelectron Spectroscopy (XPS) was used to investigate surfaces for the two steel substrates and showed the presence of metal oxides and metal hydroxides at the top surface. XPS has been also used to probe interfaces between substrates and PSZ, and metallosiloxane (Me–O–Si) covalent bonds have been detected. These results were confirmed by Infra-Red Reflection Absorption Spectroscopy (IRRAS) analyses since vibrations related to Cr–O–Si and Fe–O–Si compounds were detected. Thus, the good adhesion between steel substrates and PSZ coatings was explained by covalent bonding through chemical reactions between PSZ precursors and hydroxide functional groups present on top surface of the two types of steel. Based on these results, an adhesion mechanism between steel substrates and PSZ coatings is proposed.

  17. Modeling of the structure and properties of oxygen vacancies in amorphous silica

    International Nuclear Information System (INIS)

    Mukhopadhyay, Sanghamitra; Sushko, Peter V.; Stoneham, A. Marshall; Shluger, Alexander L.

    2004-01-01

    We used an embedded cluster method to predict and characterize possible structural types of neutral and positively charged oxygen vacancies in amorphous silica. Defects were treated at 70 different oxygen sites of continuous random network amorphous structure generated using classical molecular dynamics. The neutral vacancies are characterized by a wide distribution of formation energies and structural parameters. Our modeling predicts the two major structural types of positively charged vacancies (E ' centers): dimer and dangling bond centers. The local structure of both types of centers depends on the medium range structure of the surrounding amorphous network. The majority of the dangling bond centers are unpuckered. We used structural 'fingerprints' derived from similar calculations of oxygen vacancy type centers in quartz and from experiment to find two other structural types of dangling bond centers: the puckered configuration and the back-projected configuration of E ' centers. In each case we find a distribution of both structural and EPR parameters. However, the average values of the EPR parameters for all dangling bond configurations are very similar. The structural criteria which favor the formation of different types of centers in the original amorphous structure are formulated in terms of the average Si-O distance of oxygen ion with its two neighboring silicon ions

  18. Determination of hydrogen concentration in a-Si and a-Ge layers by elastic recoil detection analysis

    International Nuclear Information System (INIS)

    Khanh, N.Q.; Serenyi, M.

    2010-01-01

    Compete text of publication follows. Hydrogenated amorphous Si and Ge films are of current interest in academic and industrial research due to their unique physical properties and important applications. The incorporation of hydrogen in the amorphous network is an accepted means for reducing the density of defect states in the midgap. The passivation of dangling-bonds leads to a significant improvement in the electronic and optical properties of these layers. However, hydrogen is also suspected to degrade the performance of amorphous Si and Ge material and devices. Several studies related to hydrogen motion have been proposed to explain the light and thermal degradation effect in these layers. Thus to improve the performance and reliability of these devices, it is crucially important to understand the role of hydrogen in amorphous layers. In our previous works the structural changes of hydrogenated a-Si/Ge multilayers as a function of annealing condition was investigated. It was shown that during annealing the samples underwent significant structural changes. Due to the fast out-diffusion of hydrogen from the layers prepared with high (6 ml/min) H 2 flow rate, bubbles and craters were created on the surface. However, in the multilayer samples prepared with hydrogen flow rate lower than 6 ml/min the macroscopic degradation by formation bubbles and craters was more moderated. The diffusion measurement shows that in these samples the structural degradation and intermixing of layers was slower than in the non-hydrogenated samples. As it was suggested the hydrogen can inactivate the dangling bonds of amorphous layers and, as a result of this, the intermixing slows down. It was also predicted that the hydrogen first released from the Ge layers because of the lower binding energy. In this work, we have studied the individual a-Si and a-Ge hydrogenated layers prepared by RF sputtering on Si (100) substrates. The absolute value of atomic content of the H was determined by

  19. Characterization of the effects of nitrogen and hydrogen passivation on SiO2/4H-SiC interface by low temperature conductance measurements

    International Nuclear Information System (INIS)

    Wang Yiyu; Peng Zhaoyang; Shen Huajun; Tang Yachao; Liu Xinyu; Li Chengzhan; Wu Jia; Zhao Yanli; Chen Ximing; Liu Kean

    2016-01-01

    We investigate the effects of NO annealing and forming gas (FG) annealing on the electrical properties of a SiO 2 /SiC interface by low-temperature conductance measurements. With nitrogen passivation, the density of interface states (D IT ) is significantly reduced in the entire energy range, and the shift of flatband voltage, ΔV FB , is effectively suppressed to less than 0.4 V. However, very fast states are observed after NO annealing and the response frequencies are higher than 1 MHz at room temperature. After additional FG annealing, the D IT and ΔV FB are further reduced. The values of the D IT decrease to less than 10 11 cm −2 eV −1 for the energy range of E C − E T > 0.4 eV. It is suggested that the fast states in shallow energy levels originated from the N atoms accumulating at the interface by NO annealing. Though FG annealing has a limited effect on these shallow traps, hydrogen can terminate the residual Si and C dangling bonds corresponding to traps at deep energy levels and improve the interface quality further. It is indicated that NO annealing in conjunction with FG annealing will be a better post-oxidation process method for high performance SiC MOSFETs. (paper)

  20. Reduction of bonding resistance of two-terminal III-V/Si tandem solar cells fabricated using smart-stack technology

    Science.gov (United States)

    Baba, Masaaki; Makita, Kikuo; Mizuno, Hidenori; Takato, Hidetaka; Sugaya, Takeyoshi; Yamada, Noboru

    2017-12-01

    This paper describes a method that remarkably reduces the bonding resistance of mechanically stacked two-terminal GaAs/Si and InGaP/Si tandem solar cells, where the top and bottom cells are bonded using a Pd nanoparticle array. A transparent conductive oxide (TCO) layer, which partially covers the surface of the Si bottom cell below the electrodes of the III-V top cell, significantly enhances the fill factor (FF) and cell conversion efficiency. The partial TCO layer reduces the bonding resistance and thus, increases the FF and efficiency of InGaP/Si by factors of 1.20 and 1.11, respectively. Eventually, the efficiency exceeds 15%. Minimizing the optical losses at the bonding interfaces of the TCO layer is important in the fabrication of high-efficiency solar cells. To help facilitate this, the optical losses in the tandem solar cells are thoroughly characterized through optical simulations and experimental verifications.

  1. Certified Absence of Dangling Pointers in a Language with Explicit Deallocation

    Science.gov (United States)

    de Dios, Javier; Montenegro, Manuel; Peña, Ricardo

    Safe is a first-order eager functional language with facilities for programmer controlled destruction of data structures. It provides also regions, i.e. disjoint parts of the heap, where the program allocates data structures, so that the runtime system does not need a garbage collector. A region is a collection of cells, each one big enough to allocate a data constructor. Deallocating cells or regions may create dangling pointers. The language is aimed at inferring and certifying memory safety properties in a Proof Carrying Code like environment. Some of its analyses have been presented elsewhere. The one relevant to this paper is a type system and a type inference algorithm guaranteeing that well-typed programs will be free of dangling pointers at runtime.

  2. Ab-initio modeling of oxygen on the surface passivation of 3C-SiC nanostructures

    International Nuclear Information System (INIS)

    Cuevas, J.L.; Trejo, A.; Calvino, M.; Carvajal, E.; Cruz-Irisson, M.

    2012-01-01

    In this work the effect of OH on the electronic states of H-passivated 3C-SiC nanostructures, was studied by means of Density Functional Theory. We compare the electronic band structure for a [1 1 1]-oriented nanowire with total H, OH passivation and a combination of both. Also the electronic states of a porous silicon carbide case (PSiC) a C-rich pore surface in which the dangling bonds on the surface are saturated with H and OH was studied. The calculations show that the surface replacement of H with OH radicals is always energetically favorable and more stable. In all cases the OH passivation produced a similar effect than the H passivation, with electronic band gap of lower energy value than the H-terminated phase. When the OH groups are attached to C atoms, the band gap feature is changed from direct to indirect. The results indicate the possibility of band gap engineering on SiC nanostructures through the surface passivation species.

  3. Water growth on metals and oxides: binding, dissociation and role of hydroxyl groups

    Energy Technology Data Exchange (ETDEWEB)

    Salmeron, M.; Bluhm, H.; Tatarkhanov, M.; Ketteler, G.; Shimizu, T.K.; Mugarza, A.; Deng, Xingyi; Herranz, T.; Yamamoto, S.; Nilsson, A.

    2008-09-01

    The authors discuss the role of the presence of dangling H bonds from water or from surface hydroxyl species on the wetting behavior of surfaces. Using Scanning Tunneling and Atomic Force Microscopies, and Photoelectron Spectroscopy, they have examined a variety of surfaces, including mica, oxides, and pure metals. They find that in all cases, the availability of free, dangling H-bonds at the surface is crucial for the subsequent growth of wetting water films. In the case of mica electrostatic forces and H-bonding to surface O atoms determine the water orientation in the first layer and also in subsequent layers with a strong influence in its wetting characteristics. In the case of oxides like TiO{sub 2}, Cu{sub 2}O, SiO{sub 2} and Al{sub 2}O{sub 3}, surface hydroxyls form readily on defects upon exposure to water vapor and help nucleate the subsequent growth of molecular water films. On pure metals, such as Pt, Pd, and Ru, the structure of the first water layer and whether or not it exhibits dangling H bonds is again crucial. Dangling H-bonds are provided by molecules with their plane oriented vertically, or by OH groups formed by the partial dissociation of water. By tying the two II atoms of the water molecules into strong H-bonds with pre-adsorbed O on Ru can also quench the wettability of the surface.

  4. Pressure-assisted reaction bonding between W and Si80Ge20 alloy with Ni as the interlayer

    International Nuclear Information System (INIS)

    Xu, Y.; Laabs, F.C.; Beaudry, B.J.; Gschneidner, K.A. Jr.

    1991-01-01

    The conditions and reaction mechanism of W/Ni/Si 80 Ge 20 hot-press bonding have been studied. It was found that a Ni/Si 80 Ge 20 bond can be formed using low pressure, 19.6 MPa, in the temperature range between 780 and 900 degree C in a short time. The kinetics follows a parabolic pattern, suggesting it is a diffusion-controlled process. The activation energy is 2.7 eV and the parabolic rate constant is given by K P = 4.0 x 10 14 exp(-3.2x10 4 /T) (μm 2 /min). The bonding interface has a multilayered structure. A phenomenological mechanism of the bonding formation has been proposed based on scanning electron microscopy observations and energy dispersive spectroscopy. The cracking problem due to thermal stress is discussed based on Oxx's equation. It was found that bonds free from cracks in the Si 80 Ge 20 alloy are formed when the Ni consumption (as measured by the thickness of the nickel layer) is sufficiently small ( 4 . As an interlayer, nickel can join the tungsten sheet and the Si 80 Ge 20 together. It has been also demonstrated that a thin nickel layer formed by vapor deposition on a tungsten sheet may be used as the interlayer in place of nickel sheet

  5. Passivation of hexagonal SiC surfaces by hydrogen termination

    International Nuclear Information System (INIS)

    Seyller, Thomas

    2004-01-01

    Surface hydrogenation is a well established technique in silicon technology. It is easily accomplished by wet-chemical procedures and results in clean and unreconstructed surfaces, which are extremely low in charged surface states and stable against oxidation in air, thus constituting an ideal surface preparation. As a consequence, methods for hydrogenation have been sought for preparing silicon carbide (SiC) surfaces with similar well defined properties. It was soon recognized, however, that due to different surface chemistry new ground had to be broken in order to find a method leading to the desired monatomic hydrogen saturation. In this paper the results of H passivation of SiC surfaces by high-temperature hydrogen annealing will be discussed, thereby placing emphasis on chemical, structural and electronic properties of the resulting surfaces. In addition to their unique properties, hydrogenated hexagonal SiC {0001} surfaces offer the interesting possibility of gaining insight into the formation of silicon- and carbon-rich reconstructions as well. This is due to the fact that to date hydrogenation is the only method providing oxygen-free surfaces with a C to Si ratio of 1:1. Last but not least, the electronic properties of hydrogen-free SiC {0001} surfaces will be alluded to. SiC {0001} surfaces are the only known semiconductor surfaces that can be prepared in their unreconstructed (1 x 1) state with one dangling bond per unit cell by photon induced hydrogen desorption. These surfaces give indications of a Mott-Hubbard surface band structure

  6. Effect of nitrogen on the electrochemical performance of core–shell structured Si/C nanocomposites as anode materials for Li-ion batteries

    International Nuclear Information System (INIS)

    Tao, Hua-Chao; Huang, Mian; Fan, Li-Zhen; Qu, Xuanhui

    2013-01-01

    Highlights: ► N-containing core–shell structured Si/C nanocomposites are prepared via two steps. ► The N-containing Si/C nanocomposites exhibit high capacity and excellent cycling stability. ► The appropriate nitrogen has a beneficial effect on the electrochemical performance. -- Abstract: Core–shell structured Si/C nanocomposites with different nitrogen contents are prepared by in situ polymerization of aniline in the suspension of silicon nanoparticles followed by carbonization of Si/polyaniline (PANI) nanocomposites at different temperatures. The nitrogen contents of Si/C nanocomposites decrease gradually with increasing carbonization temperatures. The effect of nitrogen contents on the electrochemical performance of Si/C nanocomposites as anode materials for lithium ion batteries is investigated. It is found that the Si/C nanocomposites with 4.75 wt.% nitrogen exhibit the high specific capacity of 795 mAh g −1 after 50 cycles at a current density of 100 mA g −1 and excellent cycling stability. The appropriate nitrogen in Si/C nanocomposites plays a beneficial role in the improvement of electrochemical performance. The nitrogen in Si/C nanocomposites increases the reversible capacity, which may be due to the formation of vacancies and dangling bonds around the nitrogen sites

  7. Strained interface defects in silicon nanocrystals

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Benjamin G.; Stradins, Paul [National Center for Photovoltaics, National Renewable Energy Laboratory, Golden, CO (United States); Hiller, Daniel; Zacharias, Margit [IMTEK - Faculty of Engineering, Albert-Ludwigs-University Freiburg (Germany); Luo, Jun-Wei; Beard, Matthew C. [Chemical and Materials Science, National Renewable Energy Laboratory, Golden, CO (United States); Semonin, Octavi E. [Chemical and Materials Science, National Renewable Energy Laboratory, Golden, CO (United States); Department of Physics, University of Colorado, Boulder, CO (United States)

    2012-08-07

    The surface of silicon nanocrystals embedded in an oxide matrix can contain numerous interface defects. These defects strongly affect the nanocrystals' photoluminescence efficiency and optical absorption. Dangling-bond defects are nearly eliminated by H{sub 2} passivation, thus decreasing absorption below the quantum-confined bandgap and enhancing PL efficiency by an order of magnitude. However, there remain numerous other defects seen in absorption by photothermal deflection spectroscopy; these defects cause non-radiative recombination that limits the PL efficiency to <15%. Using atomistic pseudopotential simulations, we attribute these defects to two specific types of distorted bonds: Si-Si and bridging Si-O-Si bonds between two Si atoms at the nanocrystal surface. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  8. Time-dependent density functional theory for nonlinear properties of open-shell systems.

    Science.gov (United States)

    Rinkevicius, Zilvinas; Jha, Prakash Chandra; Oprea, Corneliu I; Vahtras, Olav; Agren, Hans

    2007-09-21

    This paper presents response theory based on a spin-restricted Kohn-Sham formalism for computation of time-dependent and time-independent nonlinear properties of molecules with a high spin ground state. The developed approach is capable to handle arbitrary perturbations and constitutes an efficient procedure for evaluation of electric, magnetic, and mixed properties. Apart from presenting the derivation of the proposed approach, we show results from illustrating calculations of static and dynamic hyperpolarizabilities of small Si(3n+1)H(6n+3) (n=0,1,2) clusters which mimic Si(111) surfaces with dangling bond defects. The results indicate that the first hyperpolarizability tensor components of Si(3n+1)H(6n+3) have an ordering compatible with the measurements of second harmonic generation in SiO2/Si(111) interfaces and, therefore, support the hypothesis that silicon surface defects with dangling bonds are responsible for this phenomenon. The results exhibit a strong dependence on the quality of basis set and exchange-correlation functional, showing that an appropriate set of diffuse functions is required for reliable predictions of the first hyperpolarizability of open-shell compounds.

  9. Visible Light Emission from Atomic Scale Patterns Fabricated by the Scanning Tunneling Microscope

    DEFF Research Database (Denmark)

    Thirstrup, C.; Sakurai, M.; Stokbro, Kurt

    1999-01-01

    Scanning tunneling microscope (STM) induced light emission from artificial atomic scale structures comprising silicon dangling bonds on hydrogen-terminated Si(001) surfaces has been mapped spatially and analyzed spectroscopically in the visible spectral range. The light emission is based on a novel...

  10. Dynamics of Dangling Od-Stretch at the Air/water Interface by Heterodyne-Detected Sfg Spectroscopy

    Science.gov (United States)

    Stiopkin, I. V.; Weeraman, C.; Shalhout, F.; Benderskii, A. V.

    2009-06-01

    SFG spectra of dangling OD-stretch at the air/water interface contain information on vibrational dephasing dynamics, ultrafast reorientational molecular motion, and vibrational energy transfer. To better separate these processes we conducted heterodyne-detected SFG experiments to measure real and imaginary contributions of the SFG spectrum of the dangling OD-stretch at the air/D_2O interface for SSP, PPP, and SPS polarizations. Variations in the temporal profiles of the SFG signals for these three polarizations will be also discussed.

  11. Interfacial study of NiTi–Ti{sub 3}SiC{sub 2} solid state diffusion bonded joints

    Energy Technology Data Exchange (ETDEWEB)

    Kothalkar, A. [Department of Materials Science and Engineering, Texas A and M University, College Station, TX 77843 (United States); Cerit, A. [Department of Industrial Design Engineering, Erciyes University, Kayseri (Turkey); Proust, G. [School of Civil Engineering, University of Sydney, Sydney, NSW 2006 (Australia); Basu, S. [Agilent Technologies, Chandler, AZ (United States); Radovic, M., E-mail: mradovic@tamu.edu [Department of Materials Science and Engineering, Texas A and M University, College Station, TX 77843 (United States); Karaman, I., E-mail: ikaraman@tamu.edu [Department of Materials Science and Engineering, Texas A and M University, College Station, TX 77843 (United States)

    2015-01-12

    The interfaces between the stress-assisted diffusion bonded Ti{sub 3}SiC{sub 2} and equiatomic NiTi, two distinct material systems that show pseudoelasticity were studied. The interfaces were formed in the 800–1000 °C temperature range, for 1, 5 and 10 h under flowing argon. Bonding was observed in all the cases considered, except at 800 °C after 1 h. Morphology and reaction phases in the interface were characterized using scanning electron microscopy, elemental micro probe analysis and electron backscatter diffraction analysis. The interfacial structure formed between NiTi and Ti{sub 3}SiC{sub 2} layers consists of NiTi/Ti{sub 2}Ni/Ti{sub 5}Si{sub 3}/NiTiSi/Ti{sub 3}SiC{sub 2}. Diffusion of Si into NiTi from Ti{sub 3}SiC{sub 2}, and Ni from NiTi into reaction zone was found to be responsible for the formation of reaction layers in the interface and thus for bonding at these conditions. The overall reaction layer thickness grows following the parabolic kinetic law. Nano-indentation and Vickers micro hardness tests were carried out to investigate the mechanical properties of the interface. Nano-indentation showed that the elastic moduli of the phases in the interface are close to that of Ti{sub 3}SiC{sub 2} while their hardness is higher than that of both Ti{sub 3}SiC{sub 2} and NiTi. Artificially formed cracks through microindents were observed to be branched and propagated into Ti{sub 3}SiC{sub 2} phase indicating good resistance against delamination.

  12. Method of observation of low density interface states by means of X-ray photoelectron spectroscopy under bias and passivation by cyanide ions

    International Nuclear Information System (INIS)

    Kobayashi, H.; Sakurai, T.; Yamashita, Y.; Kubota, T.; Maida, O.; Takahashi, M.

    2006-01-01

    X-ray photoelectron spectroscopy (XPS) measurements under bias can observe low density interface states for metal-oxide-semiconductor (MOS) diodes with low densities. This method can give energy distribution of interface states for ultrathin insulating layers for which electrical measurements cannot be performed due to a high density leakage current. During the XPS measurements, a bias voltage is applied to the rear semiconductor surface with respect to the ∼3 nm-thick front platinum layer connected to the ground, and the bias voltage changes the occupation of interface states. Charges accumulated in the interface states shift semiconductor core levels at the interface, and thus the analysis of the bias-induced shifts of the semiconductor core levels measured as a function of the bias voltage gives energy distribution of interface states. In the case of Si-based MOS diodes, the energy distribution and density of interface states strongly depend on the atomic density of silicon dioxide (SiO 2 ) layers and the interfacial roughness, respectively. All the observed interface state spectra possess peaked-structures, indicating that they are due to defect states. An interface state peak near the Si midgap is attributable to isolated Si dangling bonds at the interface, while those above and below the midgap to Si dangling bonds interacting weakly with Si or oxygen atoms in the SiO 2 layers. A method of the elimination of interface states and defect states in Si using cyanide solutions has been developed. The cyanide method simply involves the immersion of Si in KCN solutions. Due to the high Si-CN bond energy of ∼4.5 eV, the bonds are not ruptured at 800 deg. C and upon irradiation. The cyanide treatment results in the improvement of the electrical characteristics of MOS diodes and solar cells

  13. Graphene-bonded and -encapsulated si nanoparticles for lithium ion battery anodes.

    Science.gov (United States)

    Wen, Yang; Zhu, Yujie; Langrock, Alex; Manivannan, Ayyakkannu; Ehrman, Sheryl H; Wang, Chunsheng

    2013-08-26

    Silicon (Si) has been considered a very promising anode material for lithium ion batteries due to its high theoretical capacity. However, high-capacity Si nanoparticles usually suffer from low electronic conductivity, large volume change, and severe aggregation problems during lithiation and delithiation. In this paper, a unique nanostructured anode with Si nanoparticles bonded and wrapped by graphene is synthesized by a one-step aerosol spraying of surface-modified Si nanoparticles and graphene oxide suspension. The functional groups on the surface of Si nanoparticles (50-100 nm) not only react with graphene oxide and bind Si nanoparticles to the graphene oxide shell, but also prevent Si nanoparticles from aggregation, thus contributing to a uniform Si suspension. A homogeneous graphene-encapsulated Si nanoparticle morphology forms during the aerosol spraying process. The open-ended graphene shell with defects allows fast electrochemical lithiation/delithiation, and the void space inside the graphene shell accompanied by its strong mechanical strength can effectively accommodate the volume expansion of Si upon lithiation. The graphene shell provides good electronic conductivity for Si nanoparticles and prevents them from aggregating during charge/discharge cycles. The functionalized Si encapsulated by graphene sample exhibits a capacity of 2250 mAh g⁻¹ (based on the total mass of graphene and Si) at 0.1C and 1000 mAh g⁻¹ at 10C, and retains 85% of its initial capacity even after 120 charge/discharge cycles. The exceptional performance of graphene-encapsulated Si anodes combined with the scalable and one-step aerosol synthesis technique makes this material very promising for lithium ion batteries. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  14. Bond length contraction in Au nanocrystals formed by ion implantation into thin SiO2

    International Nuclear Information System (INIS)

    Kluth, P.; Johannessen, B.; Giraud, V.; Cheung, A.; Glover, C.J.; Azevedo, G. de M; Foran, G.J.; Ridgway, M.C.

    2004-01-01

    Au nanocrystals (NCs) fabricated by ion implantation into thin SiO 2 and annealing were investigated by means of extended x-ray absorption fine structure (EXAFS) spectroscopy and transmission electron microscopy. A bond length contraction was observed and can be explained by surface tension effects in a simple liquid-drop model. Such results are consistent with previous reports on nonembedded NCs implying a negligible influence of the SiO 2 matrix. Cumulant analysis of the EXAFS data suggests surface reconstruction or relaxation involving a further shortened bond length. A deviation from the octahedral closed shell structure is apparent for NCs of size 25 A

  15. Factors responsible for the stability and the existence of a clean energy gap of a silicon nanocluster

    International Nuclear Information System (INIS)

    Liu, Lei; Jayanthi, C. S.; Wu, Shi-Yu

    2001-01-01

    We present a critical theoretical study of electronic properties of silicon nanoclusters, in particular the roles played by symmetry, relaxation, and hydrogen passivation on the stability, the gap states and the energy gap of the system using the order N [O(N)] nonorthogonal tight-binding molecular dynamics and the local analysis of electronic structure. We find that for an unrelaxed cluster with its atoms occupying the regular tetrahedral network, the presence of undistorted local bonding configuration is sufficient for the appearance of a small clean energy gap. However, the energy gap of the unrelaxed cluster does not start at the highest occupied molecular orbital (HOMO). In fact, between the HOMO and the lower edge of the energy gap, localized dangling bond states are found. With hydrogen passivation, the localized dangling bond states are eliminated, resulting in a wider and clean energy gap. Relaxation of these hydrogen passivated clusters does not alter either the structure or the energy gap appreciably. However, if the silicon clusters are allowed to relax first, the majority of the dangling bonds are eliminated but additional defect states due to bond distortion appear, making the energy gap dirty. Hydrogen passivation of these relaxed clusters will further eliminate most of the remnant dangling bonds but no appreciable effect on the defect states associated with bond distortions will take place, thus still resulting in a dirty gap. For the hydrogen-passivated Si N nanoclusters with no bond distortion and no overall symmetry, we have studied the variation of the energy gap as a function of size of the cluster for N in the range of 80< N<6000. The dependence of the energy gap on the size shows similar behavior to that for silicon nanoclusters with no bond distortion but possessing overall symmetry

  16. Diffusion Bonded CVC SiC for Large UVOIR Telescope Mirrors and Structures, Phase I

    Data.gov (United States)

    National Aeronautics and Space Administration — Trex proposes to demonstrate a novel ceramic joining technology (solid state bonding) for CVC SiC® that allows "seamless" joining of smaller, easily manufactured,...

  17. Development and Property Evaluation of Selected HfO2-Silicon and Rare Earth-Silicon Based Bond Coats and Environmental Barrier Coating Systems for SiC/SiC Ceramic Matrix Composites

    Science.gov (United States)

    Zhu, Dongming

    2016-01-01

    Ceramic environmental barrier coatings (EBC) and SiC/SiC ceramic matrix composites (CMCs) will play a crucial role in future aircraft propulsion systems because of their ability to significantly increase engine operating temperatures, improve component durability, reduce engine weight and cooling requirements. Advanced EBC systems for SiC/SiC CMC turbine and combustor hot section components are currently being developed to meet future turbine engine emission and performance goals. One of the significant material development challenges for the high temperature CMC components is to develop prime-reliant, high strength and high temperature capable environmental barrier coating bond coat systems, since the current silicon bond coat cannot meet the advanced EBC-CMC temperature and stability requirements. In this paper, advanced NASA HfO2-Si and rare earth Si based EBC bond coat EBC systems for SiC/SiC CMC combustor and turbine airfoil applications are investigated. High temperature properties of the advanced EBC systems, including the strength, fracture toughness, creep and oxidation resistance have been studied and summarized. The advanced NASA EBC systems showed some promise to achieve 1500C temperature capability, helping enable next generation turbine engines with significantly improved engine component temperature capability and durability.

  18. Excitation mechanism of Er{sup 3+} in a-Si:H; Anregungsmechanismus von Er{sup 3+} in a-Si:H

    Energy Technology Data Exchange (ETDEWEB)

    Kuehne, H.

    2004-07-01

    assisted through PL measurements at a-Si{sub 1-x}C{sub x}:H (Er) films which show change in energetic Position of defects in dependence of the amount of carbon. Samples of different deposition processes: Sputtering and deposition of an organic molecule with PECVD Process show identical PL intensities even though EXAFS measurements show that a great peace of the organic material is implemented. This suggests a relatively high range of the energy transfer which is a disagreement to the discussed excitation model with Auger excitation. This model requires a special overlap of the wave function of electron, dangling bond and Erbium. The resonant Foerster transfer is suggested as excitation transfer. The energy is transported through dipole-dipole interaction with a range of 50A. (orig.)

  19. Exploring the Nature of Silicon-Noble Gas Bonds in H3SiNgNSi and HSiNgNSi Compounds (Ng = Xe, Rn

    Directory of Open Access Journals (Sweden)

    Sudip Pan

    2015-03-01

    Full Text Available Ab initio and density functional theory-based computations are performed to investigate the structure and stability of H3SiNgNSi and HSiNgNSi compounds (Ng = Xe, Rn. They are thermochemically unstable with respect to the dissociation channel producing Ng and H3SiNSi or HSiNSi. However, they are kinetically stable with respect to this dissociation channel having activation free energy barriers of 19.3 and 23.3 kcal/mol for H3SiXeNSi and H3SiRnNSi, respectively, and 9.2 and 12.8 kcal/mol for HSiXeNSi and HSiRnNSi, respectively. The rest of the possible dissociation channels are endergonic in nature at room temperature for Rn analogues. However, one three-body dissociation channel for H3SiXeNSi and one two-body and one three-body dissociation channels for HSiXeNSi are slightly exergonic in nature at room temperature. They become endergonic at slightly lower temperature. The nature of bonding between Ng and Si/N is analyzed by natural bond order, electron density and energy decomposition analyses. Natural population analysis indicates that they could be best represented as (H3SiNg+(NSi− and (HSiNg+(NSi−. Energy decomposition analysis further reveals that the contribution from the orbital term (ΔEorb is dominant (ca. 67%–75% towards the total attraction energy associated with the Si-Ng bond, whereas the electrostatic term (ΔEelstat contributes the maximum (ca. 66%–68% for the same in the Ng–N bond, implying the covalent nature of the former bond and the ionic nature of the latter.

  20. Photoluminescence, structural and electrical properties of passivated a-Si:H based thin films and corresponding solar cells

    International Nuclear Information System (INIS)

    Pincik, E.; Kobayashi, H.; Takahashi, M.; Fujiwara, N.; Brunner, R.; Gleskova, H.; Jergel, M.; Muellerova, J.; Kucera, M.; Falcony, C.; Ortega, L.; Rusnak, J.; Mikula, M.; Zahoran, M.; Jurani, R.; Kral, M.

    2004-01-01

    This paper deals with the photoluminescence, structural and electrical properties of chemically passivated a-Si:H based thin films and corresponding thin film solar cells. The structures were chemically passivated in three types of KCN and HCN solutions containing MeOH and/or with water. The photoluminescence measurements were performed at 6 K using Ar laser and lock-in signal recording device containing Ge and Si photodetectors. Optically determined band gap related photoluminescence signals were observed between 1.1 and 1.7 eV. The electrical properties were measured by a high-sensitive charge version of deep level transient spectroscopy (Q-DLTS). The evolution of three basic groups of defects was observed. The structural studies were realized by the standard X-ray diffraction analysis. The cyanide treatment improved significantly the electrical characteristics of both corresponding MOS structures and solar cells due to the passivation of some parts of the dangling bonds by CN group. Particularly, the passivation of the defects at interfaces in MOS or solar cell multilayer structures was achieved which is of primary practical importance

  1. Kinetics study of antimony adsorption on Si(1 1 1)

    International Nuclear Information System (INIS)

    Lapena, L.; Mueller, P.; Quentel, G.; Guesmi, H.; Treglia, G.

    2003-01-01

    In this paper, we use mass spectrometry (MS) and reflection high-energy electron (RHEED) to study the kinetics of adsorption of Sb on Si(1 1 1) surface and its relation to the corresponding surface structure. At high temperature (T>800 deg. C) all the impinging Sb 4 molecules completely dissociate at the silicon surface and a 2D gas of Sb monomers reversibly adsorbs on the (1x1) surface. At low temperature (T 4 molecules act as precursors and can be partially reflected or desorbed while a 2D stable layer of Sb monomers irreversibly adsorbs. The surface continuously shifts from a blurred (7x7) surface to a (1x1) structure near completion of the 2D layer. In the intermediate range (600 deg. C< T<800 deg. C) provided that the coverage is large enough (θ ∼ 2/3) the condensation of the 2D gas leads to a 2D (5√3 x 5√3) reconstruction. We show that introducing the formation of a condensed phase in a kinetics model allows us to reproduce our experimental data. Finally, we determine the adsorption geometry from ab initio calculations: Sb is adsorbed on top positions, somewhat passivating the Si surface dangling bonds

  2. Fabrication of mullite-bonded porous SiC ceramics from multilayer-coated SiC particles through sol-gel and in-situ polymerization techniques

    Science.gov (United States)

    Ebrahimpour, Omid

    In this work, mullite-bonded porous silicon carbide (SiC) ceramics were prepared via a reaction bonding technique with the assistance of a sol-gel technique or in-situ polymerization as well as a combination of these techniques. In a typical procedure, SiC particles were first coated by alumina using calcined powder and alumina sol via a sol-gel technique followed by drying and passing through a screen. Subsequently, they were coated with the desired amount of polyethylene via an in-situ polymerization technique in a slurry phase reactor using a Ziegler-Natta catalyst. Afterward, the coated powders were dried again and passed through a screen before being pressed into a rectangular mold to make a green body. During the heating process, the polyethylene was burnt out to form pores at a temperature of about 500°C. Increasing the temperature above 800°C led to the partial oxidation of SiC particles to silica. At higher temperatures (above 1400°C) derived silica reacted with alumina to form mullite, which bonds SiC particles together. The porous SiC specimens were characterized with various techniques. The first part of the project was devoted to investigating the oxidation of SiC particles using a Thermogravimetric analysis (TGA) apparatus. The effects of particle size (micro and nano) and oxidation temperature (910°C--1010°C) as well as the initial mass of SiC particles in TGA on the oxidation behaviour of SiC powders were evaluated. To illustrate the oxidation rate of SiC in the packed bed state, a new kinetic model, which takes into account all of the diffusion steps (bulk, inter and intra particle diffusion) and surface oxidation rate, was proposed. Furthermore, the oxidation of SiC particles was analyzed by the X-ray Diffraction (XRD) technique. The effect of different alumina sources (calcined Al2O 3, alumina sol or a combination of the two) on the mechanical, physical, and crystalline structure of mullite-bonded porous SiC ceramics was studied in the

  3. Effect of nano-SiO2 particles and curing time on development of fiber-matrix bond properties and microstructure of ultra-high strength concrete

    International Nuclear Information System (INIS)

    Wu, Zemei; Khayat, Kamal Henri; Shi, Caijun

    2017-01-01

    Bond properties between fibers and cementitious matrix have significant effect on the mechanical behavior of composite materials. In this study, the development of steel fiber-matrix interfacial bond properties in ultra-high strength concrete (UHSC) proportioned with nano-SiO 2 varying between 0 and 2%, by mass of cementitious materials, was investigated. A statistical model relating either bond strength or pullout energy to curing time and nano-SiO 2 content was proposed by using the response surface methodology. Mercury intrusion porosimetry (MIP) and backscatter scanning electron microscopy (BSEM) were used to characterize the microstructure of the matrix and the fiber-matrix interface, respectively. Micro-hardness around the embedded fiber and hydration products of the matrix were evaluated as well. Test results indicated that the optimal nano-SiO 2 dosage was 1% in terms of the bond properties and the microstructure. The proposed quadratic model efficiently predicted the bond strength and pullout energy with consideration of curing time and nano-SiO 2 content. The improvement in bond properties associated with nano-silica was correlated with denser matrix and/or interface and stronger bond and greater strength of hydration products based on microstructural analysis.

  4. Bonding mechanism of a yttrium iron garnet film on Si without the use of an intermediate layer

    International Nuclear Information System (INIS)

    Pantzas, Konstantinos; Patriarche, Gilles; Talneau, Anne; Youssef, Jamal Ben

    2014-01-01

    Direct bonding of yttrium iron garnet (YIG) on silicon without the use of an intermediate bonding layer is demonstrated and characterized using scanning transmission electron microscopy and energy-dispersive x-ray spectroscopy. During the bonding experiment, the garnet is reduced in the presence of oxide-free silicon. As a result, a 5 nm thick SiO 2 /amorphous-YIG bilayer is formed and welds the garnet to silicon.

  5. Thermal stability and chemical bonding states of AlOxNy/Si gate stacks revealed by synchrotron radiation photoemission spectroscopy

    International Nuclear Information System (INIS)

    He, G.; Toyoda, S.; Shimogaki, Y.; Oshima, M.

    2010-01-01

    Annealing-temperature dependence of the thermal stability and chemical bonding states of AlO x N y /SiO 2 /Si gate stacks grown by metalorganic chemical vapor deposition (MOCVD) using new chemistry was investigated by synchrotron radiation photoemission spectroscopy (SRPES). Results have confirmed the formation of the AlN and AlNO compounds in the as-deposited samples. Annealing the AlO x N y samples in N 2 ambient in 600-800 deg. C promotes the formation of SiO 2 component. Meanwhile, there is no formation of Al-O-Si and Al-Si binding states, suggesting no interdiffusion of Al with the Si substrate. A thermally induced reaction between Si and AlO x N y to form volatile SiO and Al 2 O is suggested to be responsible for the full disappearance of the Al component that accompanies annealing at annealing temperature of 1000 deg. C. The released N due to the breakage of the Al-N bonding will react with the SiO 2 interfacial layer and lead to the formation of the Si 3 -N-O/Si 2 -N-O components at the top of Si substrate. These results indicate high temperature processing induced evolution of the interfacial chemistry and application range of AlO x N y /Si gate stacks in future CMOS devices.

  6. Charged particle detectors based on high quality amorphous silicon deposited with hydrogen or helium dilution of silane

    International Nuclear Information System (INIS)

    Hong, Wan-Shick; Drewery, J.S.; Jing, Tao; Lee, Hyoung-Koo; Kaplan, S.N.; Perez-Mendez, V.; Mireshghi, Ali; Kitsuno, Yu

    1994-11-01

    Electrical transport properties of the authors PECVD a-Si:H material has been improved by using hydrogen and/or helium dilution of silane and lower substrate temperature for deposition. For hydrogen-diluted material they have measured electron and hole mobilities ∼ 4 times larger, and μτ values 2-3 times higher than for their standard a-Si:H. The density of ionized dangling bonds (N D *) also showed a factor of 5-10 improvement. Due to its higher conductivity, the improved a- Si:H material is more suitable than conventional a-Si:H for TFT applications. However, it is difficult to make thick layers by H-dilution because of high internal stress. On the other hand, thick detectors can be made at a faster rate and lower stress by low temperature deposition with He-dilution and subsequent annealing. The internal stress, which causes substrate bending and delamination, was reduced by a factor of 4 to ∼90 MPa, while the electronic quality was kept as good as that of the standard material. By this technique 35 μm-thick n-i-p diodes were made without significant substrate bending, and the electronic properties, such as electron mobility and ionized dangling bond density, were suitable for detecting minimum ionizing particles

  7. Charged particle detectors based on high quality amorphous silicon deposited with hydrogen or helium dilution of silane

    International Nuclear Information System (INIS)

    Hong, W.S.; Drewery, J.S.; Jing, T.; Lee, H.; Kaplan, S.N.; Perez-Mendez, V.; Kitsuno, Y.

    1995-01-01

    Electrical transport properties of the PECVD a-Si:H material has been improved by using hydrogen and/or helium dilution of silane and lower substrate temperature for deposition. For hydrogen-diluted material the authors measured electron and hole mobilities ∼4 times larger, and microτ values 2--3 times higher than for the standard a-Si:H. The density of ionized dangling bonds (N D *) also showed a factor of 5--10 improvement. Due to its higher conductivity, the improved a-Si:H material is more suitable than conventional a-Si:H for TFT applications. However, it is difficult to make thick layers by H-dilution because of high internal stress. On the other hand, thick detectors can be made at a faster rate and lower stress by low temperature deposition with He-dilution and subsequent annealing. The internal stress, which causes substrate bending and delamination, was reduced by a factor of 4 to ∼90 MPa, while the electronic quality was kept as good as that of the standard material. By this technique 35 microm-thick n-i-p diodes were made without significant substrate bending, and the electronic properties, such as electron mobility and ionized dangling bond density, were suitable for detecting minimum ionizing particles

  8. Enhanced NMR signal detection of imino protons in RNA molecules containing 3' dangling nucleotides

    International Nuclear Information System (INIS)

    Amborski, Andrew N.; Johnson, Philip E.

    2008-01-01

    We present a method for improving the quality of nuclear magnetic resonance (NMR) spectra involving exchangeable protons near the base of the stem of RNA hairpin molecules. NMR spectra of five different RNA hairpins were compared. These hairpins consisted of a native RNA structure and four molecules each having different unpaired, or dangling, nucleotides at the 3' end. NMR experiments were acquired in water for each construct and the quality of the imino proton spectral regions were examined. The imino resonances near the base of the stem of the wild type RNA structure were not observed due to breathing motions. However, a significant increase in spectral quality for molecules with dangling 3' adenosine or guanosine nucleotides was observed, with imino protons detected in these constructs that were not observed in the wild type construct. A modest improvement in spectral quality was seen for the construct with a 3' unpaired uridine, whereas no significant improvement was observed for a 3' unpaired cytidine. This improvement in NMR spectral quality mirrors the increased thermodynamic stability observed for 3' unpaired nucleotides which is dependant on the stacking interactions of these nucleotides against the base of the stem. The use of a dangling 3' adenosine nucleotide represents an easy method to significantly improve the quality of NMR spectra of RNA molecules

  9. Microstructure and mechanical properties of diffusion bonded Al/Mg2Si metal matrix in situ composite

    International Nuclear Information System (INIS)

    Nami, H.; Halvaee, A.; Adgi, H.; Hadian, A.

    2010-01-01

    In this research, Al/Mg 2 Si composite produced by gravity casting, was joined by diffusion welding technique at 6 MPa pressure with various welding temperatures and durations. This metal matrix composite (MMC) containing 15% Mg 2 Si particles was produced by in situ technique. Specific diffusion bonding process was introduced as a low vacuum technique. Microstructure and shear strength of the joined areas were determined. Scanning electron microscopy examination was carried out on the welded interfaces and shear tests were conducted to the samples interface to find out the effect of welding temperatures and durations on the weldability. It was found that high welding temperatures resulted in increase of shear strength. However, increase in welding duration did not make any detectable changes. The bonded interface could be developed as a wavy state depending on the amount of parent material deformation that was associated with bonding temperature. Results indicated that MMC can be joined by diffusion welding technique successfully with satisfactory shear strength.

  10. Effect of Pressurizing during Compaction and Sintering on the Formation of Reaction-Bonded SiC–Ti{sub 3}SiC{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Sun-Han; Jung, Yang-Il; Rhee, Young-Woo; Park, Dong-Jun; Park, Jung-Hwan; Park, Jeong-Yong; Kim, Hyun-Gil; Koo, Yang-Hyun [LWR Fuel Technology Division, KAERI, Daejeon (Korea, Republic of)

    2016-05-15

    A reaction-bonded SiC-Ti{sub 3}SiC{sub 2} ceramic composite was produced for use in a ceramic-metal composite cladding tube. The diffusion reaction between TiC and Si was investigated with respect to process pressure. The mole-fraction of TiC and Si was controlled to be 3:2 to obtain a Ti{sub 3}SiC{sub 2} phase in the ceramic composite. Sintering was conducted at 1450 °C where TiC particles could react with melted Si. SiC ceramic composites consisting of Ti{sub 3}SiC{sub 2} and TiSi{sub 2} matrix phases were obtained. The formation of the constituent phases was strongly related to the processing pressure. The number of second phases in the SiC-Ti{sub 3}SiC{sub 2} composite was controlled by adjusting the processing pressure. When the powder compacts were not pressurized, no Ti{sub 3}SiC{sub 2} phase was formed. However, the Ti{sub 3}SiC{sub 2} phase was formed under pressurizing during compaction and/or sintering. The higher the pressure the higher the purity of SiC-Ti{sub 3}SiC{sub 2}. The dual-phased SiC-Ti{sub 3}SiC{sub 2} composite, however, revealed the decreased resistance to high-temperature oxidation. It is suggested that the incorporation of TiSi{sub 2} in the composite increases the oxidation resistance as well as mechanical property.

  11. Eutectic and solid-state wafer bonding of silicon with gold

    International Nuclear Information System (INIS)

    Abouie, Maryam; Liu, Qi; Ivey, Douglas G.

    2012-01-01

    Highlights: ► Eutectic and solid-state Au-Si bonding are compared for both a-Si and c-Si samples. ► Exchange of a-Si and Au layer was observed in both types of bonded samples. ► Use of c-Si for bonding resulted in formation of craters at the Au/c-Si interface. ► Solid-state Au-Si bonding produces better bonds in terms of microstructure. - Abstract: The simple Au-Si eutectic, which melts at 363 °C, can be used to bond Si wafers. However, faceted craters can form at the Au/Si interface as a result of anisotropic and non-uniform reaction between Au and crystalline silicon (c-Si). These craters may adversely affect active devices on the wafers. Two possible solutions to this problem were investigated in this study. One solution was to use an amorphous silicon layer (a-Si) that was deposited on the c-Si substrate to bond with the Au. The other solution was to use solid-state bonding instead of eutectic bonding, and the wafers were bonded at a temperature (350 °C) below the Au-Si eutectic temperature. The results showed that the a-Si layer prevented the formation of craters and solid-state bonding not only required a lower bonding temperature than eutectic bonding, but also prevented spill out of the solder resulting in strong bonds with high shear strength in comparison with eutectic bonding. Using amorphous silicon, the maximum shear strength for the solid-state Au-Si bond reached 15.2 MPa, whereas for the eutectic Au-Si bond it was 13.2 MPa.

  12. Crystal interface and high-resolution electron microscopy—the best partner

    Directory of Open Access Journals (Sweden)

    H Ichinose

    2000-01-01

    Full Text Available Several contributions of HRTEM on the interface science are reviewed in chronological order. The first contribution of HRTEM is the observation of gold (113Σ°11 boundary, giving experimental proof of the CSL model. An observation of the asymmetric (112Σ°3 boundary follows. A SiC grain boundary is effectively assessed not by the density of CSL point but the number of dangling bonds in the boundary. A ZnO/Pd interface provides an example that a misfit dislocation does not necessarily accommodate the lattice mismatch. Segregated interface shows characteristic HRTEM image contrast, suggesting change in atomic bonding. An atomic height step in the semiconductor hetero interface is observed by the Chemical Lattice Image technique. In the diamond grain boundary a dangling bond may not elevate the boundary energy, being contradictory of the least dangling bond rule. Super-high resolution of the HVHRTEM enable us to determine atomic species in the grain boundary. Combined use of HRTEM and EELSE allows us to discuss the correlation between atomic structure and nature of the corresponding interface. It is not exaggeration to say that modern interface science does not exist witout HRTEM. On the other hand, many complicated interfaces found by HRTEM remained as unaswered questions. An innovative structural model is requested to appear on the scene.

  13. Oxidation effects on the mechanical properties of SiC fiber-reinforced reaction-bonded silicon nitride matrix composites

    Science.gov (United States)

    Bhatt, Ramakrishna T.

    1989-01-01

    The room temperature mechanical properties of SiC fiber reinforced reaction bonded silicon nitride composites were measured after 100 hrs exposure at temperatures to 1400 C in nitrogen and oxygen environments. The composites consisted of approx. 30 vol percent uniaxially aligned 142 micron diameter SiC fibers in a reaction bonded Si3N4 matrix. The results indicate that composites heat treated in a nitrogen environment at temperatures to 1400 C showed deformation and fracture behavior equivalent to that of the as-fabricated composites. Also, the composites heat treated in an oxidizing environment beyond 400 C yielded significantly lower tensile strength values. Specifically in the temperature range from 600 to 1000 C, composites retained approx. 40 percent of their as-fabricated strength, and those heat treated in the temperatures from 1200 to 1400 C retained 70 percent. Nonetheless, for all oxygen heat treatment conditions, composite specimens displayed strain capability beyond the matrix fracture stress; a typical behavior of a tough composite.

  14. Synthesis, structure and chemical bonding of CaFe2−xRhxSi2 (x=0, 1.32, and 2) and SrCo2Si2

    International Nuclear Information System (INIS)

    Hlukhyy, Viktor; Hoffmann, Andrea V.; Fässler, Thomas F.

    2013-01-01

    The finding of superconductivity in Ba 0.6 K 0.4 Fe 2 As 2 put the attention on the investigation of compounds that crystallize with ThCr 2 Si 2 structure type such as AT 2 X 2 (A=alkali/alkaline earth/rare earth element; T=transition metal and X=element of the 13–15th group). In this context the silicides CaFe 2 Si 2 , CaFe 0.68(6) Rh 1.32(6) Si 2 , CaRh 2 Si 2 and SrCo 2 Si 2 have been synthesized by reaction of the elements under an argon atmosphere. Single crystals were obtained by special heat treatment in welded niobium/tantalum ampoules. The compounds were investigated by means of powder and single crystal X-ray diffraction. All compounds crystallize in the ThCr 2 Si 2 -type structure with space group I4/mmm (No. 139): a=3.939(1) Å, c=10.185(1) Å, R 1 =0.045, 85 F 2 values, 8 variable parameters for CaFe 2 Si 2 ; a=4.0590(2) Å, c=9.9390(8) Å, R 1 =0.030, 90 F 2 values, 10 variable parameters for CaFe 0.68(6) Rh 1.32(6) Si 2 ; a=4.0695(1) Å, c=9.9841(3) Å, R 1 =0.031, 114 F 2 values, 9 variable parameters for CaRh 2 Si 2 ; and a=3.974(1) Å, c=10.395(1) Å, R 1 =0.036, 95 F 2 values, 8 variable parameters for SrCo 2 Si 2 . The structure of SrCo 2 Si 2 contains isolated [Co 2 Si 2 ] 2− 2D-layers in the ab-plane whereas in CaFe 2−x Rh x Si 2 the [T 2 Si 2 ] layers (T=Fe and Rh) are interconnected along the c-axis via Si3Si bonds resulting in a three-dimentional (3D) [T 2 Si 2 ] 2− polyanions and therefore belong to the so-called collapsed form of the ThCr 2 Si 2 -type structure. The SrCo 2 Si 2 and CaRh 2 Si 2 are isoelectronic to the parent 122 iron–pnictide superconductors AeFe 2 As 2 (Ae=alkaline earth elements), whereas CaFe 2 Si 2 is a full substituted variant (As/Si) of CaFe 2 As 2 . The crystal chemistry and chemical bonding in the title compounds are discussed in terms of LMTO band structure calculations and a topological analysis using the Electron Localization Function (ELF). - Graphical abstract: The SrCo 2 Si 2 and CaFe 2−x Rh x Si

  15. Energy dissipation unveils atomic displacement in the noncontact atomic force microscopy imaging of Si(111 )-(7 ×7 )

    Science.gov (United States)

    Arai, Toyoko; Inamura, Ryo; Kura, Daiki; Tomitori, Masahiko

    2018-03-01

    The kinetic energy of the oscillating cantilever of noncontact atomic force microscopy (nc-AFM) at room temperature was considerably dissipated over regions between a Si adatom and its neighboring rest atom for Si(111 )-(7 ×7 ) in close proximity to a Si tip on the cantilever. However, nc-AFM topographic images showed no atomic features over those regions, which were the hollow sites of the (7 ×7 ). This energy dissipation likely originated from displacement of Si adatoms with respect to the tip over the hollow sites, leading to a lateral shift of the adatoms toward the rest atom. This interaction led to hysteresis over each cantilever oscillation cycle; when the tip was retracted, the Si adatom likely returned to its original position. To confirm the atomic processes involved in the force interactions through Si dangling bonds, the Si(111 )-(7 ×7 ) surface was partly terminated with atomic hydrogen (H) and examined by nc-AFM. When the Si adatoms and/or the rest atoms were terminated with H, the hollow sites were not bright (less dissipation) in images of the energy dissipation channels by nc-AFM. The hollow sites acted as metastable sites for Si adatoms in surface diffusion and atom manipulation; thus, the dissipation energy which is saturated on the tip likely corresponds to the difference in the potential energy between the hollow site and the Si adatom site. In this study, we demonstrated the ability of dissipation channels of nc-AFM to enable visualization of the dynamics of atoms and molecules on surfaces, which cannot be revealed by nc-AFM topographic images alone.

  16. P-type sp3-bonded BN/n-type Si heterodiode solar cell fabricated by laser-plasma synchronous CVD method

    International Nuclear Information System (INIS)

    Komatsu, Shojiro; Nagata, Takahiro; Chikyo, Toyohiro; Sato, Yuhei; Watanabe, Takayuki; Hirano, Daisuke; Takizawa, Takeo; Nakamura, Katsumitsu; Hashimoto, Takuya; Nakamura, Takuya; Koga, Kazunori; Shiratani, Masaharu; Yamamoto, Atsushi

    2009-01-01

    A heterojunction of p-type sp 3 -bonded boron nitride (BN) and n-type Si fabricated by laser-plasma synchronous chemical vapour deposition (CVD) showed excellent rectifying properties and proved to work as a solar cell with photovoltaic conversion efficiency of 1.76%. The BN film was deposited on an n-type Si (1 0 0) substrate by plasma CVD from B 2 H 6 + NH 3 + Ar while doping of Si into the BN film was induced by the simultaneous irradiation of an intense excimer laser with a pulse power of 490 mJ cm -2 , at a wavelength of 193 nm and at a repetition rate of 20 Hz. The source of dopant Si was supposed to be the Si substrate ablated at the initial stage of the film growth. The laser enhanced the doping (and/or diffusion) of Si into BN as well as the growth of sp 3 -bonded BN simultaneously in this method. P-type conduction of BN films was determined by the hot (thermoelectric) probe method. The BN/Si heterodiode with an essentially transparent p-type BN as a front layer is supposed to efficiently absorb light reaching the active region so as to potentially result in high efficiency.

  17. Ab initio study of friction of graphene flake on graphene/graphite or SiC surface

    Science.gov (United States)

    Gulseren, Oguz; Tayran, Ceren; Sayin, Ceren Sibel

    Recently, the rich dynamics of graphene flake on graphite or SiC surfaces are revealed from atomic force microcopy experiments. The studies toward to the understanding of microscopic origin of friction are getting a lot of attention. Despite the several studies of these systems using molecular dynamics methods, density functional theory based investigations are limited because of the huge system sizes. In this study, we investigated the frictional force on graphene flake on graphite or SiC surfaces from pseudopotential planewave calculations based on density functional theory. In both cases, graphene flake (24 C) on graphite or SiC surface, bilayer flake is introduced by freezing the top layer as well as the bottom layer of the surface slab. After fixing the load with these frozen layers, we checked the relative motion of the flake over the surface. A minimum energy is reached when the flake is moved on graphene to attain AB stacking. We also conclude that edge reconstruction because of the finite size of the flake is very critical for frictional properties of the flake; therefore the saturation of dangling bonds with hydrogen is also addressed. Not only the symmetric configurations remaining parameter space is extensively studied. Supported by TUBITAK Project No: 114F162. This work is supported by TUBITAK Project No: 114F162.

  18. Pressure bonding molybdenum alloy (TZM) to reaction-bonded silicon nitride

    International Nuclear Information System (INIS)

    Huffsmith, S.A.; Landingham, R.L.

    1978-01-01

    Topping cycles could boost the energy efficiencies of a variety of systems by using what is now waste heat. One such topping cycle uses a ceramic helical expander and would require that a reaction-bonded silicon nitride (RBSN) rotor be bonded to a shaft of TZM (Mo-0.5 wt % Ti-0.08 wt % Zr). Coupon studies show that TZM can be bonded to RBSN at 1300 0 C and 69 MPa if there is an interlayer of MoSi 2 . A layer of finely ground (10 μm) MoSi 2 facilitates bond formation and provides a thicker bond interface. The hardness and grain structure of the TZM and RBSN were not affected by the temperature and pressure required to bond the coupons

  19. Atomic origin of high-temperature electron trapping in metal-oxide-semiconductor devices

    Energy Technology Data Exchange (ETDEWEB)

    Shen, Xiao, E-mail: xiao.shen@vanderbilt.edu [Department of Physics and Astronomy, Vanderbilt University, Nashville, Tennessee 37235 (United States); Dhar, Sarit [Department of Physics, Auburn University, Auburn, Alabama 36849 (United States); Pantelides, Sokrates T. [Department of Physics and Astronomy, Vanderbilt University, Nashville, Tennessee 37235 (United States); Department of Electrical Engineering and Computer Science, Vanderbilt University, Nashville, Tennessee 37235 (United States); Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 (United States)

    2015-04-06

    MOSFETs based on wide-band-gap semiconductors are suitable for operation at high temperature, at which additional atomic-scale processes that are benign at lower temperatures can get activated, resulting in device degradation. Recently, significant enhancement of electron trapping was observed under positive bias in SiC MOSFETs at temperatures higher than 150 °C. Here, we report first-principles calculations showing that the enhanced electron trapping is associated with thermally activated capturing of a second electron by an oxygen vacancy in SiO{sub 2} by which the vacancy transforms into a structure that comprises one Si dangling bond and a bond between a five-fold and a four-fold Si atoms. The results suggest a key role of oxygen vacancies and their structural reconfigurations in the reliability of high-temperature MOS devices.

  20. Epoxy-bonded La(Fe,mn,si)13Hz As A Multi Layered Active Magnetic Regenerator

    DEFF Research Database (Denmark)

    Neves Bez, Henrique; Navickaité, Kristina; Lei, Tian

    2016-01-01

    of the material may break apart during operation. In this context, we studied epoxy-bonded La(Fe,Mn,Si)13Hz regenerators, in a small versatile active magnetic regeneration (AMR) test device with a 1.1 T permanent magnet source. The magnetocaloric material was in the form of packed irregular particles (250-500 µm......The high magnetocaloric effect and tunability of the Curie temperature over a broad range makes La(Fe,Mn,Si)13Hz a promising magnetocaloric material for applications. Due to a volume change across the transition and the brittleness of the material as well as erosion due to fluid flow, the particles......), which were mechanically held in place by an epoxy matrix connecting the particles, improving the mechanical integrity, while allowing a continuous porosity for the fluid flow. Water with 2 wt% ENTEK FNE as anti-corrosion additive was used as the heat transfer fluid for the epoxy-bonded regenerators...

  1. Role of atomic bonding for compound and glass formation in Ni-Si, Pd-Si, and Ni-B systems

    Science.gov (United States)

    Tanaka, K.; Saito, T.; Suzuki, K.; Hasegawa, R.

    1985-11-01

    Valence electronic structures of crystalline compounds and glassy alloys of Ni silicides, Pd silicides, and Ni borides are studied by soft-x-ray spectroscopy over wide ranges of Si and B concentrations. The samples prepared include bulk compounds, glassy ribbons, and amorphous sputtered films. Silicon Kβ emissions of Ni and Pd silicides generally consist of a prominent peak fixed at ~=4.5 and ~=5.8 eV below the Fermi level EF, respectively, with a shoulder near EF which grows and shifts toward lower energy with increasing Si concentration. The former is identified as due to Si p-like states forming Si 3p-Ni 3d or Si 3p-Pd 4d bonding states while the latter as due to the corresponding antibonding states. Ni L3 and Pd L3 emissions of these silicides indicate that Ni 3d and Pd 4d states lie between the above two states. These local electronic configurations are consistent with partial-density-of-states (PDOS) calculations performed by Bisi and Calandra. Similar electronic configurations are suggested for Ni borides from B Kα and Ni L3 emissions. Differences of emission spectra between compounds and glasses of similar compositions are rather small, but some enhancement of the contribution of antibonding states to the PDOS near EF is suggested for certain glasses over that of the corresponding compounds. These features are discussed in connection with the compound stability and glass formability.

  2. Structural, elastic, electronic, bonding, and optical properties of BeAZ2 (A = Si, Ge, Sn; Z = P, As) chalcopyrites

    International Nuclear Information System (INIS)

    Fahad, Shah; Murtaza, G.; Ouahrani, T.; Khenata, R.; Yousaf, Masood; Omran, S.Bin; Mohammad, Saleh

    2015-01-01

    A first principles density functional theory (DFT) technique is used to study the structural, chemical bonding, electronic and optical properties of BeAZ 2 (A = Si, Ge, Sn; Z = P, As) chalcopyrite materials. The calculated parameters are in good agreement with the available experimental results. The lattice constants and the equilibrium volume increased as we moved from Si to Ge to Sn, whereas the c/a and internal parameters u decreased by shifting the cation from P to As. These compounds are elastically stable. An investigation of the band gap using the WC-GGA, EV-GGA, PBE-GGA and mBJ-metaGGA potentials suggested that BeSiP 2 and BeSiAs 2 are direct band gap compounds, whereas BeGeP 2, BeGeAs 2, BeSnP 2, BeSnAs 2 are indirect band gap compounds. The energy band gaps decreased by changing B from Si to Sn and increased by changing the anion C from P to As. The bonding among the cations and anions is primarily ionic. In the optical properties, the real and imaginary parts of the dielectric functions, reflectivity and optical conductivity have been studied over a wide energy range. - Highlights: • The compounds are studied by FP-LAPW method within mBJ approximation. • All of the studied materials show isotropic behaviour. • All the compounds show direct band gap nature. • Bonding nature is mostly covalent among the studied compounds. • High absorption peaks and reflectivity ensures there utility in optoelectronic devices

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

    International Nuclear Information System (INIS)

    Kepa, J; Stesmans, A; Martini, R

    2015-01-01

    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 (Si 3  ≡ 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. (paper)

  4. Interfacial bonding and electronic structure of GaN/GaAs interface: A first-principles study

    International Nuclear Information System (INIS)

    Cao, Ruyue; Zhang, Zhaofu; Wang, Changhong; Li, Haobo; Dong, Hong; Liu, Hui; Wang, Weichao; Xie, Xinjian

    2015-01-01

    Understanding of GaN interfacing with GaAs is crucial for GaN to be an effective interfacial layer between high-k oxides and III-V materials with the application in high-mobility metal-oxide-semiconductor field effect transistor (MOSFET) devices. Utilizing first principles calculations, here, we investigate the structural and electronic properties of the GaN/GaAs interface with respect to the interfacial nitrogen contents. The decrease of interfacial N contents leads to more Ga dangling bonds and As-As dimers. At the N-rich limit, the interface with N concentration of 87.5% shows the most stability. Furthermore, a strong band offsets dependence on the interfacial N concentration is also observed. The valance band offset of N7 with hybrid functional calculation is 0.51 eV. The electronic structure analysis shows that significant interface states exist in all the GaN/GaAs models with various N contents, which originate from the interfacial dangling bonds and some unsaturated Ga and N atoms. These large amounts of gap states result in Fermi level pinning and essentially degrade the device performance

  5. Passivation of defect states in Si and Si/SiO2 interface states by cyanide treatment: improvement of characteristics of pin-junction amorphous Si and crystalline Si-based metal-oxide-semiconductor junction solar cells

    International Nuclear Information System (INIS)

    Fujiwara, N.; Fujinaga, T.; Niinobe, D.; Maida, O.; Takahashi, M.; Kobayashi, H.

    2003-01-01

    Defect states in Si can be passivated by cyanide treatment which simply involves immersion of Si materials in KCN solutions, followed by rinse. When the cyanide treatment is applied to pin-junction amorphous Si [a-Si] solar cells, the initial conversion efficiency increases. When the crown-ether cyanide treatment using a KCN solution of xylene containing 18-crown-6 is performed on i-a-Si films, decreases in the photo- and dark current densities with the irradiation time are prevented. The cyanide treatment can also passivate interface states present at Si/SiO 2 interfaces, leading to an increase in the conversion efficiency of 2 / Si (100)> solar cells.. Si-CN bonds formed by the reaction of defect states with cyanide ions have a high bond energy of about 4.5 eV and hence heat treatment at 800 0 C does not rupture the bonds, making thermal stability of the cyanide treatment.. When the cyanide treatment is applied to ultrathin SiO 2 /Si structure, the leakage current density is markedly decreased (Authors)

  6. Investigation of SiO{sub 2} film growth on 4H-SiC by direct thermal oxidation and postoxidation annealing techniques in HNO{sub 3} and H{sub 2}O vapor at varied process durations

    Energy Technology Data Exchange (ETDEWEB)

    Poobalan, Banu [Electronic Materials Research Group, School of Materials and Mineral Resources Engineering, Engineering Campus, Universiti Sains Malaysia, 14300 Nibong Tebal, Seberang Perai Selatan, Penang (Malaysia); Moon, Jeong Hyun; Kim, Sang-Cheol; Joo, Sung-Jae; Bahng, Wook; Kang, In Ho; Kim, Nam-Kyun [Power Semiconductor Research Centre, Korea Electrotechnology Research Institute, PO Box 20, Changwon, Gyungnam 641120 (Korea, Republic of); Cheong, Kuan Yew, E-mail: cheong@eng.usm.my [Electronic Materials Research Group, School of Materials and Mineral Resources Engineering, Engineering Campus, Universiti Sains Malaysia, 14300 Nibong Tebal, Seberang Perai Selatan, Penang (Malaysia)

    2014-11-03

    This study has revealed that HNO{sub 3} and H{sub 2}O vapors can be utilized as direct thermal oxidation or postoxidation annealing agents at a temperature above 1000 °C; as they play a major role in simultaneous oxidation/nitridation/hydrogenation processes at the bulk oxide and SiO{sub 2}/SiC interface. The varied process durations of the above-mentioned techniques contribute to the development of thicker gate oxides for high power device applications with improved electrical properties, lower interface-state density and higher breakdown voltage as compared to oxides grown through a more conventional wet (H{sub 2}O vapor only) oxidation technique. The study highlights the effects of hydrogen and nitrogen species on the passivation of structural defects at the bulk oxide and the SiO{sub 2}/SiC interface, which are revealed through the use of Time-of-Flight Secondary Ion Mass Spectroscopy and X-ray Photoelectron Spectroscopy. The physical properties of the substrate after oxide removal show that the surface roughness decreases as the process durations increase with longer hours of H{sub 2}O and HNO{sub 3} vapor exposures on the samples, which is mainly due to the significant reduction of carbon content at the SiO{sub 2}/SiC interface. - Highlights: • Direct thermal oxidation and postoxidation annealing techniques in HNO{sub 3}/H{sub 2}O vapor • SiO{sub 2} film growth in H{sub 2}O/HNO{sub 3}vapor at varied process durations • Thicker SiO{sub 2} film growth via annealing than direct growth in HNO{sub 3}/H{sub 2}O vapor • Nitrogen and hydrogen as passivation elements in SiO{sub 2}/SiC interface and SiO{sub 2} bulk • Significant reduction of carbon and Si-dangling bonds at the SiC/SiO{sub 2} interface.

  7. Thermal effects on the mechanical properties of SiC fiber reinforced reaction bonded silicon nitride matrix (SiC/RBSN) composites

    Science.gov (United States)

    Bhatt, R. T.; Phillips, R. E.

    1988-01-01

    The elevated temperature four-point flexural strength and the room temperature tensile and flexural strength properties after thermal shock were measured for ceramic composites consisting of 30 vol pct uniaxially aligned 142 micron diameter SiC fibers in a reaction bonded Si3N4 matrix. The elevated temperature strengths were measured after 15 min of exposure in air at temperatures to 1400 C. Thermal shock treatment was accomplished by heating the composite in air for 15 min at temperatures to 1200 C and then quenching in water at 25 C. The results indicate no significant loss in strength properties either at temperature or after thermal shock when compared with the strength data for composites in the as-fabricated condition.

  8. Role of chlorine in the nanocrystalline silicon film formation by rf plasma-enhanced chemical vapor deposition of chlorinated materials

    International Nuclear Information System (INIS)

    Shirai, Hajime

    2004-01-01

    We demonstrate the disorder-induced low-temperature crystallization in the nanocrystalline silicon film growth by rf plasma-enhanced chemical vapor deposition of H 2 -diluted SiH 2 Cl 2 and SiCl 4 . The combination of the chemical reactivity of SiCld (d: dangling bond) and SiHCl complexes and the release of the disorder-induced stress near the growing surface tightly correlate with the phase transitionity of SiCld and SiHCl complexes near the growing surface with the aid of atomic hydrogen, which induce higher degree of disorder in the a-Si network. These features are most prominent in the SiCl 4 compared with those of SiH 2 Cl 2 and SiH 4 , which preferentially enhance the nanocrystalline Si formation

  9. Aberration-corrected transmission electron microscopy analyses of GaAs/Si interfaces in wafer-bonded multi-junction solar cells

    Energy Technology Data Exchange (ETDEWEB)

    Häussler, Dietrich [Institute for Materials Science, Christian-Albrechts-University Kiel, Kaiserstraße 2, 24143 Kiel (Germany); Houben, Lothar [Ernst Ruska-Centre for Microscopy and Spectroscopy with Electrons, Research Centre Juelich GmbH, 52425 Juelich (Germany); Essig, Stephanie [Fraunhofer Institute for Solar Energy Systems ISE, Heidenhofstraße 2, 79110 Freiburg (Germany); Kurttepeli, Mert [Institute for Materials Science, Christian-Albrechts-University Kiel, Kaiserstraße 2, 24143 Kiel (Germany); Dimroth, Frank [Fraunhofer Institute for Solar Energy Systems ISE, Heidenhofstraße 2, 79110 Freiburg (Germany); Dunin-Borkowski, Rafal E. [Ernst Ruska-Centre for Microscopy and Spectroscopy with Electrons, Research Centre Juelich GmbH, 52425 Juelich (Germany); Jäger, Wolfgang, E-mail: wolfgang.jaeger@tf.uni-kiel.de [Institute for Materials Science, Christian-Albrechts-University Kiel, Kaiserstraße 2, 24143 Kiel (Germany)

    2013-11-15

    Aberration-corrected scanning transmission electron microscopy (STEM) and electron energy loss spectroscopy (EELS) investigations have been applied to investigate the structure and composition fluctuations near interfaces in wafer-bonded multi-junction solar cells. Multi-junction solar cells are of particular interest since efficiencies well above 40% have been obtained for concentrator solar cells which are based on III-V compound semiconductors. In this methodologically oriented investigation, we explore the potential of combining aberration-corrected high-angle annular dark-field STEM imaging (HAADF-STEM) with spectroscopic techniques, such as EELS and energy-dispersive X-ray spectroscopy (EDXS), and with high-resolution transmission electron microscopy (HR-TEM), in order to analyze the effects of fast atom beam (FAB) and ion beam bombardment (IB) activation treatments on the structure and composition of bonding interfaces of wafer-bonded solar cells on Si substrates. Investigations using STEM/EELS are able to measure quantitatively and with high precision the widths and the fluctuations in element distributions within amorphous interface layers of nanometer extensions, including those of light elements. Such measurements allow the control of the activation treatments and thus support assessing electrical conductivity phenomena connected with impurity and dopant distributions near interfaces for optimized performance of the solar cells. - Highlights: • Aberration-corrected TEM and EELS reveal structural and elemental profiles across GaAs/Si bond interfaces in wafer-bonded GaInP/GaAs/Si - multi-junction solar cells. • Fluctuations in elemental concentration in nanometer-thick amorphous interface layers, including the disrubutions of light elements, are measured using EELS. • The projected widths of the interface layers are determined on the atomic scale from STEM-HAADF measurements. • The effects of atom and ion beam activation treatment on the bonding

  10. Structure determination of the Si(001)-(2 x 1)-H reconstruction by surface X-ray diffraction: Weakening of the dimer bond by the addition of hydrogen

    DEFF Research Database (Denmark)

    Lauridsen, E.M.; Baker, J.; Nielsen, M.

    2000-01-01

    The atomic structure of the monohydride Si(001)-(2 x 1)-H reconstruction has been investigated by surface X-ray diffraction. Atomic relaxations down to the eighth layer have been determined. The bond length of the hydrogenated silicon dimers was found to be 2.47 +/- 0.02 Angstrom. which is longer...... than the dimer bond of the clean (2 x 1)-reconstructed Si(001) surface and also 5% longer than the bulk bond length of 2.35 Angstrom. The differences to the (2 x 1) structure of the clean surface are discussed in terms of the elimination of the weak pi-bond character of the dimer bond by the addition...

  11. Hybrid Integrated Si/SiN Platforms for Wideband Optical Processing

    Science.gov (United States)

    2017-05-08

    annealing process, makes the process prone to dopant redistribution, that hinderers the SiN deposition after full Si device fabrication. To resolve...with 220 nm of crystalline Si. In parallel, a Si die goes through a wet oxidation process to grow 5 μm of thermal oxide. In the next step, 400 nm of... annealing methods. As a figure of merit in hydrophilic bonding, we monitored the surface roughness and bonding strength of a thin oxide layer to

  12. Intrinsic and light induced gap states in a-Si:H materials and solar cells--effects of microstructure

    Energy Technology Data Exchange (ETDEWEB)

    Wronski, C.R.; Pearce, J.M.; Deng, J.; Vlahos, V.; Collins, R.W

    2004-03-22

    The effects of microstructure on the gap states of hydrogen diluted and undiluted hydrogenated amorphous silicon (a-Si:H) thin film materials and their solar cells have been investigated. In characterizing the films the commonly used methodology of relating just the magnitudes of photocurrents and subgap absorption, {alpha}(E), was expanded to take into account states other than those due to dangling bond defects. The electron mobility-lifetime products were characterized as a function of carrier generation rates and analysis was carried out of the entire {alpha}(E) spectra and their evolution with light induced degradation. Two distinctly different defect states at 1.0 and 1.2 eV from the conduction band and their contributions to carrier recombination were identified and their respective evolution under 1 sun illumination characterized. Direct correlations were obtained between the recombination in thin films with that of corresponding solar cells. The effects of the difference in microstructure on the changes in these two gap states in films and solar cells were also identified. It is found that improved stability of protocrystalline Si:H can in part be attributed to the reduction of the 1.2 eV defects. It is also shown that ignoring the presence of multiple defects leads to erroneous conclusions being drawn about the stability of a-Si:H and SWE.

  13. Intrinsic and light induced gap states in a-Si:H materials and solar cells--effects of microstructure

    International Nuclear Information System (INIS)

    Wronski, C.R.; Pearce, J.M.; Deng, J.; Vlahos, V.; Collins, R.W.

    2004-01-01

    The effects of microstructure on the gap states of hydrogen diluted and undiluted hydrogenated amorphous silicon (a-Si:H) thin film materials and their solar cells have been investigated. In characterizing the films the commonly used methodology of relating just the magnitudes of photocurrents and subgap absorption, α(E), was expanded to take into account states other than those due to dangling bond defects. The electron mobility-lifetime products were characterized as a function of carrier generation rates and analysis was carried out of the entire α(E) spectra and their evolution with light induced degradation. Two distinctly different defect states at 1.0 and 1.2 eV from the conduction band and their contributions to carrier recombination were identified and their respective evolution under 1 sun illumination characterized. Direct correlations were obtained between the recombination in thin films with that of corresponding solar cells. The effects of the difference in microstructure on the changes in these two gap states in films and solar cells were also identified. It is found that improved stability of protocrystalline Si:H can in part be attributed to the reduction of the 1.2 eV defects. It is also shown that ignoring the presence of multiple defects leads to erroneous conclusions being drawn about the stability of a-Si:H and SWE

  14. Synergistic effect of displacement damage, helium and hydrogen on microstructural change of SiC/SiC composites fabricated by reaction bonding process

    Energy Technology Data Exchange (ETDEWEB)

    Taguchi, T.; Igawa, N.; Wakai, E.; Jitsukawa, S. [Japan Atomic Energy Agency, Naga-gun, Ibaraki-ken (Japan); Hasegawa, A. [Tohoku Univ., Dept. of Quantum Science and Energy Engr., Sendai (Japan)

    2007-07-01

    Full text of publication follows: Continuous silicon carbide (SiC) fiber reinforced SiC matrix (SiC/SiC) composites are known to be attractive candidate materials for first wall and blanket components in fusion reactors. In the fusion environment, helium and hydrogen are produced and helium bubbles can be formed in the SiC by irradiation of 14-MeV neutrons. Authors reported the synergistic effect of helium and hydrogen as transmutation products on swelling behavior and microstructural change of the SiC/SiC composites fabricated by chemical vapor infiltration (CVI) process. Authors also reported about the fabrication of high thermal conductive SiC/SiC composites by reaction bonding (RB) process. The matrix fabricated by RB process has different microstructures such as bigger grain size of SiC and including Si phase as second phase from that by CVI process. It is, therefore, investigated the synergistic effect of displacement damage, helium and hydrogen as transmutation products on the microstructure of SiC/SiC composite by RB process in this study. The SiC/SiC composites by RB process were irradiated by the simultaneous triple ion irradiation (Si{sup 2+}, He{sup +} and H{sup +}) at 800 and 1000 deg. C. The displacement damage was induced by 6.0 MeV Si{sup 2+} ion irradiation up to 10 dpa. The microstructures of irradiated SiC/SiC composites by RB process were observed by TEM. The double layer of carbon and SiC as interphase between fiber and matrix by a chemical vapor deposition (CVD) was coated on SiC fibers in the SiC/SiC composites by RB process. The TEM observation revealed that He bubbles were formed both in the matrix by RB and SiC interphase by CVD process. Almost all He bubbles were formed at the grain boundary in SiC interphase by CVD process. On the other hand, He bubbles were formed both at the grain boundary and in Si grain of the matrix by RB process. The average size of He bubbles in the matrix by RB was smaller than that in SiC interphase by CVD

  15. Structural, elastic, electronic, bonding, and optical properties of BeAZ{sub 2} (A = Si, Ge, Sn; Z = P, As) chalcopyrites

    Energy Technology Data Exchange (ETDEWEB)

    Fahad, Shah [Department of Physics, Hazara University Mansehra, KPK, Mansehra (Pakistan); Murtaza, G., E-mail: murtaza@icp.edu.pk [Materials Modeling Laboratory, Department of Physics, Islamia College University, Peshawar (Pakistan); Ouahrani, T. [Laboratoire de Physique Théorique, B.P. 230, Université de Tlemcen, Tlemcen 13000 (Algeria); Ecole Préparatoire en Sciences et Techniques, BP 165 R.P., 13000 Tlemcen (Algeria); Khenata, R., E-mail: khenata_rabah@yahoo.fr [Laboratoire de Physique Quantique et de Modélisation Mathématique, Université de Mascara, 29000 (Algeria); Yousaf, Masood [Center for Multidimensional Carbon Materials, Institute for Basic Science, Department of Physics, Ulsan National Institute of Science and Technology, Ulsan 689-798 (Korea, Republic of); Omran, S.Bin [Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451 (Saudi Arabia); Mohammad, Saleh [Department of Physics, Hazara University Mansehra, KPK, Mansehra (Pakistan)

    2015-10-15

    A first principles density functional theory (DFT) technique is used to study the structural, chemical bonding, electronic and optical properties of BeAZ{sub 2} (A = Si, Ge, Sn; Z = P, As) chalcopyrite materials. The calculated parameters are in good agreement with the available experimental results. The lattice constants and the equilibrium volume increased as we moved from Si to Ge to Sn, whereas the c/a and internal parameters u decreased by shifting the cation from P to As. These compounds are elastically stable. An investigation of the band gap using the WC-GGA, EV-GGA, PBE-GGA and mBJ-metaGGA potentials suggested that BeSiP{sub 2} and BeSiAs{sub 2} are direct band gap compounds, whereas BeGeP{sub 2,} BeGeAs{sub 2,} BeSnP{sub 2,} BeSnAs{sub 2} are indirect band gap compounds. The energy band gaps decreased by changing B from Si to Sn and increased by changing the anion C from P to As. The bonding among the cations and anions is primarily ionic. In the optical properties, the real and imaginary parts of the dielectric functions, reflectivity and optical conductivity have been studied over a wide energy range. - Highlights: • The compounds are studied by FP-LAPW method within mBJ approximation. • All of the studied materials show isotropic behaviour. • All the compounds show direct band gap nature. • Bonding nature is mostly covalent among the studied compounds. • High absorption peaks and reflectivity ensures there utility in optoelectronic devices.

  16. Mission-profile-based stress analysis of bond-wires in SiC power modules

    DEFF Research Database (Denmark)

    Bahman, Amir Sajjad; Iannuzzo, Francesco; Blaabjerg, Frede

    2016-01-01

    This paper proposes a novel mission-profile-based reliability analysis approach for stress on bond wires in Silicon Carbide (SiC) MOSFET power modules using statistics and thermo-mechanical FEM analysis. In the proposed approach, both the operational and environmental thermal stresses are taken...... into account. The approach uses a two-dimension statistical analysis of the operating conditions in a real one-year mission profile sampled at time frames 5 minutes long. For every statistical bin corresponding to a given operating condition, the junction temperature evolution is estimated by a thermal network...... and the mechanical stress on bond wires is consequently extracted by finite-element simulations. In the final step, the considered mission profile is translated in a stress sequence to be used for Rainflow counting calculation and lifetime estimation....

  17. [Effects of different concentrations of MgSiF(6) as electrolyte for micro-arc oxidation on the bond strength between titanium and porcelain].

    Science.gov (United States)

    Yuan, M J; Zhang, S J; Liu, J; Tan, F

    2018-02-09

    Objective: To investigate the effects of different concentrations of MgSiF(6) as electrolyte on the bond strength between titanium and porcelain after micro-arc oxidation (MAO) treatment and screen the suitable concentration of MgSiF(6) that can improve the bond strength between titanium and porcelain. Methods: Four different concentrations of MgSiF(6) (10, 20, 30, 40 g/L) were chosen as MAO reaction solutions. Sandblasting treatment was selected as a control group. After porcelain was fused to each specimen, titanium-porcelain bond strengths were evaluated by the three-point bending test according to ISO 9693. Scanning electron microscopy (SEM) and energy-dispersive spectroscopy (EDS) were adopted to evaluate the morphologies and elemental compositions of both the MAO coatings and the interfaces of the titanium-porcelain restoration. Results: The surface of titanium specimen in the control group was sharp and rough, while specimens in both 10 g/L group and 20 g/L group were porous and homogeneous. However, the pores found on the specimens in the latter group were larger in diameter (approximately 1.0-2.0 μm) than those on the former one (0.2-0.5 μm). The bond strengths of the control group and the experimental groups (10, 20, 30, 40 g/L MgSiF(6)) were (27.08±3.16), (38.18±2.65), (44.75±2.21), (36.44±2.04), (31.04±2.59) MPa, respectively. All the experimental groups showed higher bond strengths than the control group did ( Pporcelain were tight and compact in the 20 g/L group, while different amounts of pores and cracks were visible in the other groups. Additionally, after the three-point bending test, few residual porcelains could be observed on the surfaces of specimens in the control group. Conclusions: MAO treatment with 20 g/L MgSiF(6) on titanium can improve bonding strength between titanium and porcelain.

  18. Glow discharge-deposited amorphous silicon films for low-cost solar cells

    Energy Technology Data Exchange (ETDEWEB)

    Grabmaier, J G; Plaettner, R D; Stetter, W [Siemens A.G., Muenchen (Germany, F.R.). Forschungslaboratorien

    1980-01-01

    Due to their high absorption constant, glow discharge-deposited amorphous silicon (a-Si) films are of great interest for low-cost solar cells. Using SiH/sub 4/ and SiX/sub 4//H/sub 2/ (X = Cl or F) gas mixtures in an inductively or capacitively excited reactor, a-Si films with thicknesses up to several micrometers were deposited on substrates of glass, silica and silicon. The optical and electrical properties of the films were determined by measuring the IR absorption spectra, dark conductivity, photoconductivity, and photoluminescence. Hydrogen, chlorine, or fluorine were incorporated in the films in order to passivate dangling bonds in the amorphous network.

  19. Extremely improved InP template and GaInAsP system growth on directly-bonded InP/SiO2-Si and InP/glass substrate

    International Nuclear Information System (INIS)

    Matsumoto, Keiichi; Makino, Tatsunori; Kimura, Katsuya; Shimomura, Kazuhiko

    2013-01-01

    We have developed an ultrathin InP template with low defect density on SiO 2 -Si and glass substrate by employing wet etching and wafer direct bonding technique. We have demonstrated epitaxial growth on these substrates and GaInAs/InP multiple quantum well layers were grown by low pressure metal-organic vapor-phase epitaxy. Photoluminescence measurements of the layers show that they are optically active and we have obtained almost the same intensity from these substrates compared to the InP substrate. These results may be attributed to improvement of InP template quality and should provide further improvements in device performance realized on SiO 2 -Si and glass substrate. And, these are promising results in terms of integration of InP-based several functional optical devices on SiO 2 -Si and glass substrate. (copyright 2013 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  20. Adsorption and surface reaction of bis-diethylaminosilane as a Si precursor on an OH-terminated Si (0 0 1) surface

    International Nuclear Information System (INIS)

    Baek, Seung-Bin; Kim, Dae-Hee; Kim, Yeong-Cheol

    2012-01-01

    The adsorption and the surface reaction of bis-diethylaminosilane (SiH 2 [N(C 2 H 5 ) 2 ] 2 , BDEAS) as a Si precursor on an OH-terminated Si (0 0 1) surface were investigated to understand the initial reaction mechanism of the atomic layer deposition (ALD) process using density functional theory. The bond dissociation energies between two atoms in BDEAS increased in the order of Si-H, Si-N, and the rest of the bonds. Therefore, the relatively weak Si-H and Si-N bonds were considered for bond breaking during the surface reaction. Optimum locations of BDEAS for the Si-H and Si-N bond breaking were determined on the surface, and adsorption energies of 0.43 and 0.60 eV, respectively, were obtained. The Si-H bond dissociation energy of the adsorbed BDEAS on the surface did not decrease, so that a high reaction energy barrier of 1.60 eV was required. On the other hand, the Si-N bond dissociation energy did decrease, so that a relatively low reaction energy barrier of 0.52 eV was required. When the surface reaction energy barrier was higher than the adsorption energy, BDEAS would be desorbed from the surface instead of being reacted. Therefore, the Si-N bond breaking would be dominantly involved during the surface reaction, and the result is in good agreement with the experimental data in the literature.

  1. Photoelectron Diffraction Imaging for C2H2 and C2H4 Chemisorbed on Si(100) Reveals a New Bonding Configuration

    International Nuclear Information System (INIS)

    Xu, S. H.; Keeffe, M.; Yang, Y.; Chen, C.; Yu, M.; Lapeyre, G. J.; Rotenberg, E.; Denlinger, J.; Yates, J. T. Jr.

    2000-01-01

    A new adsorption site for adsorbed acetylene on Si(100) is observed by photoelectron imaging based on the holographic principle. The diffraction effects in the carbon 1s angle-resolved photoemission are inverted (including the small-cone method) to obtain an image of the atom's neighboring carbon. The chemisorbed acetylene molecule is bonded to four silicon surface atoms. In contrast to the C 2 H 2 case, the image for adsorbed C 2 H 4 shows it bonded to two Si surface atoms. (c) 2000 The American Physical Society

  2. Halogen bond preferences of thiocyanate ligand coordinated to Ru(II) via sulphur atom

    Science.gov (United States)

    Ding, Xin; Tuikka, Matti; Hirva, Pipsa; Haukka, Matti

    2017-09-01

    Halogen bonding between [Ru(bpy)(CO)2(S-SCN)2] (bpy = 2,2'-bipyridine), I2 was studied by co-crystallising the metal compound and diiodine from dichloromethane. The only observed crystalline product was found to be [Ru(bpy)(CO)2(S-SCN)2]ṡI2 with only one NCSṡṡṡI2 halogen bond between I2 and the metal coordinated S atom of one of the thiocyanate ligand. The dangling nitrogen atoms were not involved in halogen bonding. However, computational analysis suggests that there are no major energetic differences between the NCSṡṡṡI2 and SCNṡṡṡI2 bonding modes. The reason for the observed NCSṡṡṡI2 mode lies most probably in the more favourable packing effects rather than energetic preferences between NCSṡṡṡI2 and SCNṡṡṡI2 contacts.

  3. Actinide-carbon bonds: insertion reactions of carbon monoxide, tert-butyl isocyanide, and tert-butyl cyanide into [(Me3Si)2N]2MCH2Si(Me)2NSiMe3

    International Nuclear Information System (INIS)

    Simpson, S.J.; Andersen, R.A.

    1981-01-01

    The thorium or uranium metallacycles [(Me 2 Si) 2 N] 2 MCH 2 Si(Me) 2 NSiMe 3 (I) react with tert-butyl cyanide to give the six-membered ring compounds [(Me 3 Si) 2 N] 2 MN = C(t-Bu)CH 2 Si(Me) 2 NSiMe 3 . The metallacycles (I) also react with the isoelectronic molecules tert-butyl isocyanide and carbon monoxide to give the unique five-membered ring compounds with exocyclic carbon-carbon double bonds, [(Me 3 Si) 2 N] 2 MXC(=CH 2 )Si(Me) 2 NSiMe 3 , where X is t-BuN or oxygen. The four-membered ring metallacycles (I) give simple coordination complexes of the type [(Me 3 Si) 2 N] 2 MCH 2 Si-(Me) 2 NSiMe 3 (N 3 SiMe 3 ) with trimethylsilyl azide

  4. Magnetocaloric effect, thermal conductivity, and magnetostriction of epoxy-bonded La(Fe0.88Si0.12)13 hydrides

    Science.gov (United States)

    Matsumoto, K.; Murayama, D.; Takeshita, M.; Ura, Y.; Abe, S.; Numazawa, T.; Takata, H.; Matsumoto, Y.; Kuriiwa, T.

    2017-09-01

    Magnetic materials with large magnetocaloric effect are significantly important for magnetic refrigeration. La(Fe0.88Si0.12)13 compounds are one of the promising magnetocaloric materials that have a first order magnetic phase transition. Transition temperature of hydrogenated La(Fe0.88Si0.12)13 increased up to room temperature region while keeping metamagnetic transition properties. From view point of practical usage, bonded composite are very attractive and their properties are important. We made epoxy bonded La(Fe0.88Si0.12)13 hydrides. Magnetocaloric effect was studied by measuring specific heat, magnetization, and temperature change in adiabatic demagnetization. The composite had about 20% smaller entropy change from the hydrogenated La(Fe0.88Si0.12)13 powder in 2 T. Thermal conductivity of the composite was several times smaller than La(Fe,Si)13. The small thermal conductivity was explained due to the small thermal conductivity of epoxy. Thermal conductivity was observed to be insensitive to magnetic field in 2 T. Thermal expansion and magnetostriction of the composite material were measured. The composite expanded about 0.25% when it entered into ferromagnetic phase. Magnetostriction of the composite in ferromagnetic phase was about 0.2% in 5 T and much larger than that in paramagnetic phase. The composite didn’t break after about 100 times magnetic field changes in adiabatic demagnetization experiment even though it has magnetostriction.

  5. Development of Readout Interconnections for the Si-W Calorimeter of SiD

    Energy Technology Data Exchange (ETDEWEB)

    Woods, M.; Fields, R.G.; Holbrook, B.; Lander, R.L.; Moskaleva, A.; Neher, C.; Pasner, J.; Tripathi, M.; /UC, Davis; Brau, J.E.; Frey, R.E.; Strom, D.; /Oregon U.; Breidenbach, M.; Freytag, D.; Haller, G.; Herbst, R.; Nelson, T.; /SLAC; Schier, S.; Schumm, B.; /UC, Santa Cruz

    2012-09-14

    The SiD collaboration is developing a Si-W sampling electromagnetic calorimeter, with anticipated application for the International Linear Collider. Assembling the modules for such a detector will involve special bonding technologies for the interconnections, especially for attaching a silicon detector wafer to a flex cable readout bus. We review the interconnect technologies involved, including oxidation removal processes, pad surface preparation, solder ball selection and placement, and bond quality assurance. Our results show that solder ball bonding is a promising technique for the Si-W ECAL, and unresolved issues are being addressed.

  6. Excuse me, your participle's dangling how to use grammar to make your writing powers soar

    CERN Document Server

    DePino, Catherine

    2013-01-01

    Excuse Me, Your Participle's Dangling will give you all the bare essentials of grammar that you need to write like a pro. If you're a businessperson, college student, or ESL student seeking a user-friendly grammar book that aims to make you a better writer, this book is for you!

  7. Microstructure and Properties of Porous Si3N4/Dense Si3N4 Joints Bonded Using RE–Si–Al–O–N (RE = Y or Yb Glasses

    Directory of Open Access Journals (Sweden)

    Ling Li

    2017-11-01

    Full Text Available The joining of porous Si3N4 to dense Si3N4 ceramics has been successfully performed using mixed RE2O3 (RE = Y or Yb, Al2O3, SiO2, and α-Si3N4 powders. The results suggested that the α-Si3N4 powders partly transformed into β-SiAlON and partly dissolved into oxide glass to form oxynitride glass. Thus, composites of glass/β-SiAlON-ceramic formed in the seam of joints. Due to the capillary action of the porous Si3N4 ceramic, the molten glass solder infiltrated into the porous Si3N4 ceramic side during the joining process and formed the “infiltration zone” with a thickness of about 400 μm, which contributed to the heterogeneous distribution of the RE–Si–Al–O–N glasses in the porous Si3N4 substrate. In-situ formation of β-SiAlON in the seam resulted in a high bonding strength. The maximum bending strength of 103 MPa and 88 MPa was reached for the porous Si3N4/dense Si3N4 joints using Y–Si–Al–O–N and Yb–Si–Al–O–N glass solders, respectively.

  8. New bonding configuration on Si(111) and Ge(111) surfaces induced by the adsorption of alkali metals

    DEFF Research Database (Denmark)

    Lottermoser, L.; Landemark, E.; Smilgies, D.M.

    1998-01-01

    The structure of the (3×1) reconstructions of the Si(111) and Ge(111) surfaces induced by adsorption of alkali metals has been determined on the basis of surface x-ray diffraction and low-energy electron diffraction measurements and density functional theory. The (3×1) surface results primarily f...... from the substrate reconstruction and shows a new bonding configuration consisting of consecutive fivefold and sixfold Si (Ge) rings in 〈11̅ 0〉 projection separated by channels containing the alkali metal atoms. © 1998 The American Physical Society...

  9. Geometric structure of thin SiO xN y films on Si(100)

    Science.gov (United States)

    Behrens, K.-M.; Klinkenberg, E.-D.; Finster, J.; Meiwes-Broer, K.-H.

    1998-05-01

    Thin films of amorphous stoichometric SiO xN y are deposited on radiation-heated Si(100) by rapid thermal low-pressure chemical vapour deposition. We studied the whole range of possible compositions. In order to determine the geometric structure, we used EXAFS and photoelectron spectroscopy. Tetrahedrons constitute the short-range units with a central Si atom connected to N and O. The distribution of the possible tetrahedrons can be described by a mixture of the Random Bonding Model and the Random Mixture Model. For low oxygen contents x/( x+ y)≤0.3, the geometric structure of the film is almost the structure of a-Si 3N 4, with the oxygen preferably on top of Si-N 3 triangles. Higher oxygen contents induce changes in the bond lengths, bond angles and coordination numbers.

  10. DISCOVERY OF SiCSi IN IRC+10216: A MISSING LINK BETWEEN GAS AND DUST CARRIERS OF Si–C BONDS

    Energy Technology Data Exchange (ETDEWEB)

    Cernicharo, J.; Agúndez, M.; Prieto, L. Velilla; Quintana-Lacaci, G. [Group of Molecular Astrophysics, ICMM, CSIC, C/Sor Juana Inés de La Cruz N3, E-28049, Madrid (Spain); McCarthy, M. C.; Gottlieb, C. A.; Drumel, M. A. Martin-; Patel, N. A.; Reilly, N. J.; Young, K. H. [Harvard-Smithsonian Center for Astrophysics, Cambridge, MA 02138, and School of Engineering and Applied Sciences, Harvard University, Cambridge, MA 02138 (United States); Baraban, J. H. [Department of Chemistry and Biochemistry, University of Colorado, Boulder, CO 80309 (United States); Changala, P. B. [JILA, National Institute of Standards and Technology and University of Colorado, and Department of Physics, University of Colorado, Boulder, CO 80309 (United States); Guélin, M. [Institut de Radioastronomie Millimétrique, 300 rue de la Piscine, F-38406 St-Martin d’Hères (France); Kahane, C. [Universit Grenoble Alpes, IPAG, F-38000 Grenoble (France); CNRS, IPAG, F-38000 Grenoble (France); Stanton, J. F. [Institute for Theoretical Chemistry, Department of Chemistry, The University of Texas at Austin, Austin, TX 78712 (United States); Thorwirth, S. [I. Physikalisches Institut, Universität zu Köln, Zülpicher Str. 77, D-50937 Köln (Germany)

    2015-06-10

    We report the discovery in space of a disilicon species, SiCSi, from observations between 80 and 350 GHz with the IRAM 30 m radio telescope. Owing to the close coordination between laboratory experiments and astrophysics, 112 lines have now been detected in the carbon-rich star CW Leo. The derived frequencies yield improved rotational and centrifugal distortion constants up to sixth order. From the line profiles and interferometric maps with the Submillimeter Array, the bulk of the SiCSi emission arises from a region of 6″ in radius. The derived abundance is comparable to that of SiC{sub 2}. As expected from chemical equilibrium calculations, SiCSi and SiC{sub 2} are the most abundant species harboring a Si−C bond in the dust formation zone and certainly both play a key role in the formation of SiC dust grains.

  11. Strained Si engineering for nanoscale MOSFETs

    International Nuclear Information System (INIS)

    Park, Jea-Gun; Lee, Gon-Sub; Kim, Tae-Hyun; Hong, Seuck-Hoon; Kim, Seong-Je; Song, Jin-Hwan; Shim, Tae-Hun

    2006-01-01

    We have revealed a strain relaxation mechanism for strained Si grown on a relaxed SiGe-on-insulator structure fabricated by the bonding, dislocation sink, or condensation method. Strain relaxation for both the bonding and dislocation sink methods was achieved by grading the Ge concentration; in contrast, the relaxation for the condensation method was achieved through Ge atom condensation during oxidation. In addition, we estimated the surface roughness and threading-dislocation pit density for relaxed SiGe layer fabricated by the bonding, dislocation sink, or condensation method. The surface roughness and threading-dislocation pit density for the bonding, dislocation sink, and condensation methods were 2.45, 0.46, and 0.40 nm and 5.0 x 10 3 , 9 x 10 3 , and 0, respectively. In terms of quality and cost-effectiveness, the condensation method was superior to the bonding and dislocation sink methods for forming strained Si on a relaxed SiGe-on-insulator structure

  12. Charge accumulation in the buried oxide of SOI structures with the bonded Si/SiO2 interface under γ-irradiation: effect of preliminary ion implantation

    International Nuclear Information System (INIS)

    Naumova, O V; Fomin, B I; Ilnitsky, M A; Popov, V P

    2012-01-01

    In this study, we examined the effect of preliminary boron or phosphorous implantation on charge accumulation in the buried oxide of SOI-MOSFETs irradiated with γ-rays in the total dose range (D) of 10 5 –5 × 10 7 rad. The buried oxide was obtained by high-temperature thermal oxidation of Si, and it was not subjected to any implantation during the fabrication process of SOI structures. It was found that implantation with boron or phosphorous ions, used in fabrication technologies of SOI-MOSFETs, increases the concentration of precursor traps in the buried oxide of SOI structures. Unlike in the case of boron implantation, phosphorous implantation leads to an increased density of states at the Si/buried SiO 2 interface during subsequent γ-irradiation. In the γ-irradiated SOI-MOSFETs, the accumulated charge density and the density of surface states in the Si/buried oxide layer systems both vary in proportion to k i ln D. The coefficients k i for as-fabricated and ion-implanted Si/buried SiO 2 systems were evaluated. From the data obtained, it was concluded that a low density of precursor hole traps was a factor limiting the positive charge accumulation in the buried oxide of as-fabricated (non-implanted) SOI structures with the bonded Si/buried SiO 2 interface. (paper)

  13. Reaction mechanisms at 4H-SiC/SiO2 interface during wet SiC oxidation

    Science.gov (United States)

    Akiyama, Toru; Hori, Shinsuke; Nakamura, Kohji; Ito, Tomonori; Kageshima, Hiroyuki; Uematsu, Masashi; Shiraishi, Kenji

    2018-04-01

    The reaction processes at the interface between SiC with 4H structure (4H-SiC) and SiO2 during wet oxidation are investigated by electronic structure calculations within the density functional theory. Our calculations for 4H-SiC/SiO2 interfaces with various orientations demonstrate characteristic features of the reaction depending on the crystal orientation of SiC: On the Si-face, the H2O molecule is stable in SiO2 and hardly reacts with the SiC substrate, while the O atom of H2O can form Si-O bonds at the C-face interface. Two OH groups are found to be at least necessary for forming new Si-O bonds at the Si-face interface, indicating that the oxidation rate on the Si-face is very low compared with that on the C-face. On the other hand, both the H2O molecule and the OH group are incorporated into the C-face interface, and the energy barrier for OH is similar to that for H2O. By comparing the calculated energy barriers for these reactants with the activation energies of oxide growth rate, we suggest the orientation-dependent rate-limiting processes during wet SiC oxidation.

  14. Hydrogen loss and its improved retention in hydrogen plasma treated a-SiNx:H films: ERDA study with 100 MeV Ag7+ ions

    Science.gov (United States)

    Bommali, R. K.; Ghosh, S.; Khan, S. A.; Srivastava, P.

    2018-05-01

    Hydrogen loss from a-SiNx:H films under irradiation with 100 MeV Ag7+ ions using elastic recoil detection analysis (ERDA) experiment is reported. The results are explained under the basic assumptions of the molecular recombination model. The ERDA hydrogen concentration profiles are composed of two distinct hydrogen desorption processes, limited by rapid molecular diffusion in the initial stages of irradiation, and as the fluence progresses a slow process limited by diffusion of atomic hydrogen takes over. Which of the aforesaid processes dominates, is determined by the continuously evolving Hydrogen concentration within the films. The first process dominates when the H content is high, and as the H concentration falls below a certain threshold (Hcritical) the irradiation generated H radicals have to diffuse through larger distances before recombining to form H2, thereby significantly bringing down the hydrogen evolution rate. The ERDA measurements were also carried out for films treated with low temperature (300 °C) hydrogen plasma annealing (HPA). The HPA treated films show a clear increase in Hcritical value, thus indicating an improved diffusion of atomic hydrogen, resulting from healing of weak bonds and passivation of dangling bonds. Further, upon HPA films show a significantly higher H concentration relative to the as-deposited films, at advanced fluences. These results indicate the potential of HPA towards improved H retention in a-SiNx:H films. The study distinguishes clearly the presence of two diffusion processes in a-SiNx:H whose diffusion rates differ by an order of magnitude, with atomic hydrogen not being able to diffuse further beyond ∼ 1 nm from the point of its creation.

  15. Deposition of O atomic layers on Si(100) substrates for epitaxial Si-O superlattices: investigation of the surface chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Jayachandran, Suseendran, E-mail: suseendran.jayachandran@imec.be [KU Leuven, Department of Metallurgy and Materials, Castle Arenberg 44, B-3001 Leuven (Belgium); IMEC, Kapeldreef 75, 3001 Leuven (Belgium); Delabie, Annelies; Billen, Arne [KU Leuven, Department of Chemistry, Celestijnenlaan 200F, B-3001 Leuven (Belgium); IMEC, Kapeldreef 75, 3001 Leuven (Belgium); Dekkers, Harold; Douhard, Bastien; Conard, Thierry; Meersschaut, Johan; Caymax, Matty [IMEC, Kapeldreef 75, 3001 Leuven (Belgium); Vandervorst, Wilfried [KU Leuven, Department of Physics and Astronomy, Celestijnenlaan 200D, B-3001 Leuven (Belgium); IMEC, Kapeldreef 75, 3001 Leuven (Belgium); Heyns, Marc [KU Leuven, Department of Metallurgy and Materials, Castle Arenberg 44, B-3001 Leuven (Belgium); IMEC, Kapeldreef 75, 3001 Leuven (Belgium)

    2015-01-01

    Highlights: • Atomic layer is deposited by O{sub 3} chemisorption reaction on H-terminated Si(100). • O-content has critical impact on the epitaxial thickness of the above-deposited Si. • Oxygen atoms at dimer/back bond configurations enable epitaxial Si on O atomic layer. • Oxygen atoms at hydroxyl and more back bonds, disable epitaxial Si on O atomic layer. - Abstract: Epitaxial Si-O superlattices consist of alternating periods of crystalline Si layers and atomic layers of oxygen (O) with interesting electronic and optical properties. To understand the fundamentals of Si epitaxy on O atomic layers, we investigate the O surface species that can allow epitaxial Si chemical vapor deposition using silane. The surface reaction of ozone on H-terminated Si(100) is used for the O deposition. The oxygen content is controlled precisely at and near the atomic layer level and has a critical impact on the subsequent Si deposition. There exists only a small window of O-contents, i.e. 0.7–0.9 atomic layers, for which the epitaxial deposition of Si can be realized. At these low O-contents, the O atoms are incorporated in the Si-Si dimers or back bonds (-OSiH), with the surface Si atoms mainly in the 1+ oxidation state, as indicated by infrared spectroscopy. This surface enables epitaxial seeding of Si. For O-contents higher than one atomic layer, the additional O atoms are incorporated in the Si-Si back bonds as well as in the Si-H bonds, where hydroxyl groups (-Si-OH) are created. In this case, the Si deposition thereon becomes completely amorphous.

  16. Development of a classical force field for the oxidized Si surface: application to hydrophilic wafer bonding.

    Science.gov (United States)

    Cole, Daniel J; Payne, Mike C; Csányi, Gábor; Spearing, S Mark; Colombi Ciacchi, Lucio

    2007-11-28

    We have developed a classical two- and three-body interaction potential to simulate the hydroxylated, natively oxidized Si surface in contact with water solutions, based on the combination and extension of the Stillinger-Weber potential and of a potential originally developed to simulate SiO(2) polymorphs. The potential parameters are chosen to reproduce the structure, charge distribution, tensile surface stress, and interactions with single water molecules of a natively oxidized Si surface model previously obtained by means of accurate density functional theory simulations. We have applied the potential to the case of hydrophilic silicon wafer bonding at room temperature, revealing maximum room temperature work of adhesion values for natively oxidized and amorphous silica surfaces of 97 and 90 mJm(2), respectively, at a water adsorption coverage of approximately 1 ML. The difference arises from the stronger interaction of the natively oxidized surface with liquid water, resulting in a higher heat of immersion (203 vs 166 mJm(2)), and may be explained in terms of the more pronounced water structuring close to the surface in alternating layers of larger and smaller densities with respect to the liquid bulk. The computed force-displacement bonding curves may be a useful input for cohesive zone models where both the topographic details of the surfaces and the dependence of the attractive force on the initial surface separation and wetting can be taken into account.

  17. Fusion bonding of silicon nitride surfaces

    DEFF Research Database (Denmark)

    Reck, Kasper; Østergaard, Christian; Thomsen, Erik Vilain

    2011-01-01

    While silicon nitride surfaces are widely used in many micro electrical mechanical system devices, e.g. for chemical passivation, electrical isolation or environmental protection, studies on fusion bonding of two silicon nitride surfaces (Si3N4–Si3N4 bonding) are very few and highly application...

  18. Microstructural evolution during transient liquid phase bonding of Inconel 617 using Ni-Si-B filler metal

    International Nuclear Information System (INIS)

    Jalilian, F.; Jahazi, M.; Drew, R.A.L.

    2006-01-01

    The influence of process parameters on microstructural characteristics of transient liquid phase (TLP) bonded Inconel 617 alloy was investigated. Experiments were carried out at 1065 deg. C using nickel based filler metal (Ni-4.5% Si-3% B) with B as the melting point depressant (MPD) element. Two different thickness of interlayer and various holding times were employed. The influence of these processing parameters on the characteristics of the joint area particularly size, morphology and composition of precipitates was investigated. The presence of MoB, Mo 2 B, M 23 C 6 , TiC, M 23 (B, C) 6 and Ni 3 B precipitates in the diffusion layer and Ni 3 B, Ni 3 Si and Ni 5 Si 2 precipitates in the interlayer at the interface between the base metal and interlayer were demonstrated using electron back scattered diffraction (EBSD), energy dispersive spectrometry (EDS) and TEM

  19. Hexacoordinate bonding and aromaticity in silicon phthalocyanine.

    Science.gov (United States)

    Yang, Yang

    2010-12-23

    Si-E bondings in hexacoordinate silicon phthalocyanine were analyzed using bond order (BO), energy partition, atoms in molecules (AIM), electron localization function (ELF), and localized orbital locator (LOL). Bond models were proposed to explain differences between hexacoordinate and tetracoordinate Si-E bondings. Aromaticity of silicon phthalocyanine was investigated using nucleus-independent chemical shift (NICS), harmonic oscillator model of aromaticity (HOMA), conceptual density functional theory (DFT), ring critical point (RCP) descriptors, and delocalization index (DI). Structure, energy, bonding, and aromaticity of tetracoordinate silicon phthalocyanine were studied and compared with hexacoordinate one.

  20. Realization of a Hole-Doped Mott Insulator on a Triangular Silicon Lattice

    Science.gov (United States)

    Ming, Fangfei; Johnston, Steve; Mulugeta, Daniel; Smith, Tyler S.; Vilmercati, Paolo; Lee, Geunseop; Maier, Thomas A.; Snijders, Paul C.; Weitering, Hanno H.

    2017-12-01

    The physics of doped Mott insulators is at the heart of some of the most exotic physical phenomena in materials research including insulator-metal transitions, colossal magnetoresistance, and high-temperature superconductivity in layered perovskite compounds. Advances in this field would greatly benefit from the availability of new material systems with a similar richness of physical phenomena but with fewer chemical and structural complications in comparison to oxides. Using scanning tunneling microscopy and spectroscopy, we show that such a system can be realized on a silicon platform. The adsorption of one-third monolayer of Sn atoms on a Si(111) surface produces a triangular surface lattice with half filled dangling bond orbitals. Modulation hole doping of these dangling bonds unveils clear hallmarks of Mott physics, such as spectral weight transfer and the formation of quasiparticle states at the Fermi level, well-defined Fermi contour segments, and a sharp singularity in the density of states. These observations are remarkably similar to those made in complex oxide materials, including high-temperature superconductors, but highly extraordinary within the realm of conventional s p -bonded semiconductor materials. It suggests that exotic quantum matter phases can be realized and engineered on silicon-based materials platforms.

  1. Improved electrical and transport characteristics of amorphous silicon by enriching with microcrystalline silicon

    International Nuclear Information System (INIS)

    Mireshghi, A.; Hong, W.S.; Drewery, J.; Jing, T.; Kaplan, S.N.; Lee, H.K.; Perez-Mendez, V.

    1994-04-01

    The authors have deposited n-i-p diodes with microcrystalline intrinsic layers for radiation detection applications. The diodes show interesting electrical characteristics which have not been reported before. From TOF measurement for their best samples, the authors obtained μ e values which are about 3 times larger than their standard a-Si:H. for μτ values approximately a factor of 2 improvement was observed. The N* D values derived from hole-onset measurements show lower ionized dangling bond density than normal a-Si:H material. The authors propose a simple model which can very well explain the experimental results

  2. Atomic insight into tribochemical wear mechanism of silicon at the Si/SiO{sub 2} interface in aqueous environment: Molecular dynamics simulations using ReaxFF reactive force field

    Energy Technology Data Exchange (ETDEWEB)

    Wen, Jialin; Ma, Tianbao [State Key Laboratory of Tribology, Tsinghua University, Beijing 100084 (China); Zhang, Weiwei; Psofogiannakis, George; Duin, Adri C.T. van [Department of Mechanical and Nuclear Engineering, Pennsylvania State University, University Park, PA 16802 (United States); Chen, Lei; Qian, Linmao [Tribology Research Institute, Key Laboratory of Advanced Technologies of Materials (Ministry of Education), Southwest Jiaotong University, Chengdu 610031 (China); Hu, Yuanzhong [State Key Laboratory of Tribology, Tsinghua University, Beijing 100084 (China); Lu, Xinchun, E-mail: xclu@tsinghua.edu.cn [State Key Laboratory of Tribology, Tsinghua University, Beijing 100084 (China)

    2016-12-30

    Highlights: • New ReaxFF reactive force field was applied to simulate the tribochemical wear process at Si/SiO{sub 2} interface. • Wear of silicon atoms is due to the breaking of Si–O–Si bonds and Si–Si–O–Si bond chains on the Si substrate. • Interfacial bridge bonds play an important role during the tribochemical wear process. • Higher pressures applied to the silica phase can cause more Si atoms to be removed by forming more interfacial bridge bonds. • Water plays an opposing role in the wear process because of its both chemical and mechanical effects. - Abstract: In this work, the atomic mechanism of tribochemical wear of silicon at the Si/SiO{sub 2} interface in aqueous environment was investigated using ReaxFF molecular dynamics (MD) simulations. Two types of Si atom removal pathways were detected in the wear process. The first is caused by the destruction of stretched Si–O–Si bonds on the Si substrate surface and is assisted by the attachment of H atoms on the bridging oxygen atoms of the bonds. The other is caused by the rupture of Si–Si bonds in the stretched Si–Si–O–Si bond chains at the interface. Both pathways effectively remove Si atoms from the silicon surface via interfacial Si–O–Si bridge bonds. Our simulations also demonstrate that higher pressures applied to the silica phase can cause more Si atoms to be removed due to the formation of increased numbers of interfacial Si–O–Si bridge bonds. Besides, water plays a dual role in the wear mechanism, by oxidizing the Si substrate surface as well as by preventing the close contact of the surfaces. This work shows that the removal of Si atoms from the substrate is a result of both chemical reaction and mechanical effects and contributes to the understanding of tribochemical wear behavior in the microelectromechanical systems (MEMS) and Si chemical mechanical polishing (CMP) process.

  3. Microstructural evolution during transient liquid phase bonding of Inconel 617 using Ni-Si-B filler metal

    Energy Technology Data Exchange (ETDEWEB)

    Jalilian, F. [McGill University, Department of Mining, Metals and Materials Engineering, 3610 University St., M.H. Wong Building, Montreal Que., H3A 2B2 (Canada); Jahazi, M. [Aerospace Manufacturing Technology Center, National Research Council of Canada (Canada); Drew, R.A.L. [McGill University, Department of Mining, Metals and Materials Engineering, 3610 University St., M.H. Wong Building, Montreal Que., H3A 2B2 (Canada)]. E-mail: robin.drew@mcgill.ca

    2006-05-15

    The influence of process parameters on microstructural characteristics of transient liquid phase (TLP) bonded Inconel 617 alloy was investigated. Experiments were carried out at 1065 deg. C using nickel based filler metal (Ni-4.5% Si-3% B) with B as the melting point depressant (MPD) element. Two different thickness of interlayer and various holding times were employed. The influence of these processing parameters on the characteristics of the joint area particularly size, morphology and composition of precipitates was investigated. The presence of MoB, Mo{sub 2}B, M{sub 23}C{sub 6}, TiC, M{sub 23}(B, C){sub 6} and Ni{sub 3}B precipitates in the diffusion layer and Ni{sub 3}B, Ni{sub 3}Si and Ni{sub 5}Si{sub 2} precipitates in the interlayer at the interface between the base metal and interlayer were demonstrated using electron back scattered diffraction (EBSD), energy dispersive spectrometry (EDS) and TEM.

  4. Synthesis, structure and chemical bonding of CaFe{sub 2−x}Rh{sub x}Si{sub 2} (x=0, 1.32, and 2) and SrCo{sub 2}Si{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Hlukhyy, Viktor, E-mail: viktor.hlukhyy@lrz.tu-muenchen.de; Hoffmann, Andrea V.; Fässler, Thomas F.

    2013-07-15

    The finding of superconductivity in Ba{sub 0.6}K{sub 0.4}Fe{sub 2}As{sub 2} put the attention on the investigation of compounds that crystallize with ThCr{sub 2}Si{sub 2} structure type such as AT{sub 2}X{sub 2} (A=alkali/alkaline earth/rare earth element; T=transition metal and X=element of the 13–15th group). In this context the silicides CaFe{sub 2}Si{sub 2}, CaFe{sub 0.68(6)}Rh{sub 1.32(6)}Si{sub 2}, CaRh{sub 2}Si{sub 2} and SrCo{sub 2}Si{sub 2} have been synthesized by reaction of the elements under an argon atmosphere. Single crystals were obtained by special heat treatment in welded niobium/tantalum ampoules. The compounds were investigated by means of powder and single crystal X-ray diffraction. All compounds crystallize in the ThCr{sub 2}Si{sub 2}-type structure with space group I4/mmm (No. 139): a=3.939(1) Å, c=10.185(1) Å, R{sub 1}=0.045, 85 F{sup 2} values, 8 variable parameters for CaFe{sub 2}Si{sub 2}; a=4.0590(2) Å, c=9.9390(8) Å, R{sub 1}=0.030, 90 F{sup 2} values, 10 variable parameters for CaFe{sub 0.68(6)}Rh{sub 1.32(6)}Si{sub 2}; a=4.0695(1) Å, c=9.9841(3) Å, R{sub 1}=0.031, 114 F{sup 2} values, 9 variable parameters for CaRh{sub 2}Si{sub 2}; and a=3.974(1) Å, c=10.395(1) Å, R{sub 1}=0.036, 95 F{sup 2} values, 8 variable parameters for SrCo{sub 2}Si{sub 2}. The structure of SrCo{sub 2}Si{sub 2} contains isolated [Co{sub 2}Si{sub 2}]{sup 2−} 2D-layers in the ab-plane whereas in CaFe{sub 2−x}Rh{sub x}Si{sub 2} the [T{sub 2}Si{sub 2}] layers (T=Fe and Rh) are interconnected along the c-axis via Si3Si bonds resulting in a three-dimentional (3D) [T{sub 2}Si{sub 2}]{sup 2−} polyanions and therefore belong to the so-called collapsed form of the ThCr{sub 2}Si{sub 2}-type structure. The SrCo{sub 2}Si{sub 2} and CaRh{sub 2}Si{sub 2} are isoelectronic to the parent 122 iron–pnictide superconductors AeFe{sub 2}As{sub 2} (Ae=alkaline earth elements), whereas CaFe{sub 2}Si{sub 2} is a full substituted variant (As/Si) of CaFe{sub 2}As{sub 2

  5. Joining of SiC ceramics and SiC/SiC composites

    Energy Technology Data Exchange (ETDEWEB)

    Rabin, B.H. [Idaho National Engineering Lab., Idaho Falls, ID (United States)

    1996-08-01

    This project has successfully developed a practical and reliable method for fabricating SiC ceramic-ceramic joints. This joining method will permit the use of SiC-based ceramics in a variety of elevated temperature fossil energy applications. The technique is based on a reaction bonding approach that provides joint interlayers compatible with SiC, and excellent joint mechanical properties at temperatures exceeding 1000{degrees}C. Recent emphasis has been given to technology transfer activities, and several collaborative research efforts are in progress. Investigations are focusing on applying the joining method to sintered {alpha}-SiC and fiber-reinforced SiC/SiC composites for use in applications such as heat exchangers, radiant burners and gas turbine components.

  6. Electronic structures of β-SiC containing point defects studied by DX-Xα method

    International Nuclear Information System (INIS)

    Sawabe, Takashi; Yano, Toyohiko

    2008-01-01

    The DV-Xα method was used to calculate the bond order between atoms in cubic silicon carbide (β-SiC) with a point defect. Three types of β-SiC cluster models were used: pure cluster, vacancy cluster and interstitial cluster. The bond order was influenced by the kind to defects. The bonds between C interstitial and neighboring C atoms were composed of anti-bonding type interactions, while the bonds between Si interstitial and neighboring C and Si atoms were composed of bonding type interactions. The overlap population of each molecular orbital was examined to obtain detailed information of the chemical bonding. It appeared more difficult to recombine interstitial atoms in a cluster with a C atom vacancy than in a cluster with a Si atom vacancy, due to the stronger Si-Si bonds surrounding the C atom vacancy. The C interstitial atom had C2s and C2p anti-bonding interactions with high energy levels. The Si interstitial had minimal anti-bonding interactions. (author)

  7. M3FT-16OR020202112 - Report on viability of hydrothermal corrosion resistant SiC/SiC Joint development

    Energy Technology Data Exchange (ETDEWEB)

    Katoh, Yutai [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Koyanagi, Takaaki [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Kiggans Jr, James O. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Terrani, Kurt A. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

    2016-06-30

    Hydrothermal corrosion of four types of the silicon carbide (SiC) to SiC plate joints were investigated under PWR and BWR relevant chemical conditions without irradiation. The joints were formed by metal diffusion bonding using molybdenum or titanium interlayer, reaction sintering using Ti-Si-C system, and SiC nanopowder sintering. Most of the formed joints withstood the corrosion tests for five weeks. The recession of the SiC substrates was limited. Based on the recession rate of the bonding layers, it was concluded that all the joints except for the molybdenum diffusion bond are promising under the reducing activity environments. The SiC nanopowder sintered joint was the most corrosion tolerant under the oxidizing activity environment among the four joints.

  8. Structural, electronic, elastic, and thermodynamic properties of CaSi, Ca2Si, and CaSi2 phases from first-principles calculations

    Science.gov (United States)

    Li, X. D.; Li, K.; Wei, C. H.; Han, W. D.; Zhou, N. G.

    2018-06-01

    The structural, electronic, elastic, and thermodynamic properties of CaSi, Ca2Si, and CaSi2 are systematically investigated by using first-principles calculations method based on density functional theory (DFT). The calculated formation enthalpies and cohesive energies show that CaSi2 possesses the greatest structural stability and CaSi has the strongest alloying ability. The structural stability of the three phases is compared according to electronic structures. Further analysis on electronic structures indicates that the bonding of these phases exhibits the combinations of metallic, covalent, and ionic bonds. The elastic constants are calculated, and the bulk modulus, shear modulus, Young's modulus, Poisson's ratio, and anisotropy factor of polycrystalline materials are deduced. Additionally, the thermodynamic properties were theoretically predicted and discussed.

  9. Local structure reconstruction in hydrogenated amorphous silicon from angular correlation and synchrotron diffraction studies

    International Nuclear Information System (INIS)

    Britton, D.T.; Minani, E.; Knoesen, D.; Schut, H.; Eijt, S.W.H.; Furlan, F.; Giles, C.; Haerting, M.

    2006-01-01

    Hydrogenated amorphous silicon (a-Si:H) is a widely used thin film semiconductor material which is still incompletely understood. It is generally assumed to form a continuous random network, with a high concentration of coordination defects (dangling bonds), which are hydrogen terminated. Neither the exact nature of these sites nor the degree of medium range order has been fully determined. In this paper, we present the first results for the local structure, from a combined study using angular correlation of positron annihilation radiation (ACAR) and synchrotron radiation diffraction. Reciprocal space information is obtained directly, for the mesoscale structure and the local defect structure, from the orientation dependent diffraction and 2D-ACAR patterns, respectively. Furthermore, inversion of both patterns yields a comparison of real space information through maps of the silicon-silicon pair correlation function and the electron-positron autocorrelation function B 2γ (r). From this information, it is possible to identify the dominant structural defect as a vacancy-size dangling bond cluster, around which the network strain is fully relaxed

  10. The kinetics of solid phase epitaxy in As-doped buried amorphous silicon layers

    International Nuclear Information System (INIS)

    McCallum, J.C.

    1999-01-01

    Ion implantation is the principal method used to introduce dopants into silicon for fabrication of semiconductor devices. During ion implantation, damage accumulates in the crystalline silicon lattice and amorphisation may occur over the depth range of the ions if the implant dose is sufficiently high. As device dimensions shrink, the need to produce shallower and shallower highly-doped layers increases and the probability of amorphisation also increases. To achieve dopant-activation, the amorphous or damaged material must be returned to the crystalline state by thermal annealing. Amorphous silicon layers can be crystallised by the solid-state process of solid phase epitaxy (SPE) in which the amorphous layer transforms to crystalline silicon (c-Si) layer by layer using the underlying c-Si as a seed. The atomic mechanism that is responsible for the crystallisation is thought to involve highly-localised bond-breaking and rearrangement processes at the amorphous/crystalline (a/c) interface but the defect responsible for these bond rearrangements has not yet been identified. Since the bond breaking process necessarily generates dangling bonds, it has been suggested that the crystallisation process may solely involve the formation and migration of dangling bonds at the interface. One of the key factors which may shed further light on the nature of the SPE defect is the observed dopant-dependence of the rate of crystallisation. It has been found that moderate concentrations of dopants enhance the SPE crystallisation rate while the presence of equal concentrations of an n-type and a p-type dopant (impurity compensation) returns the SPE rate to the intrinsic value. This provides crucial evidence that the SPE mechanism is sensitive to the position of the Fermi level in the bandgap of the crystalline and/or the amorphous silicon phases and may lead to identification of an energy level within the bandgap that can be associated with the defect. This paper gives details of SPE

  11. New Insights into Understanding Irreversible and Reversible Lithium Storage within SiOC and SiCN Ceramics.

    Science.gov (United States)

    Graczyk-Zajac, Magdalena; Reinold, Lukas Mirko; Kaspar, Jan; Sasikumar, Pradeep Vallachira Warriam; Soraru, Gian-Domenico; Riedel, Ralf

    2015-02-24

    Within this work we define structural properties of the silicon carbonitride (SiCN) and silicon oxycarbide (SiOC) ceramics which determine the reversible and irreversible lithium storage capacities, long cycling stability and define the major differences in the lithium storage in SiCN and SiOC. For both ceramics, we correlate the first cycle lithiation or delithiation capacity and cycling stability with the amount of SiCN/SiOC matrix or free carbon phase, respectively. The first cycle lithiation and delithiation capacities of SiOC materials do not depend on the amount of free carbon, while for SiCN the capacity increases with the amount of carbon to reach a threshold value at ~50% of carbon phase. Replacing oxygen with nitrogen renders the mixed bond Si-tetrahedra unable to sequester lithium. Lithium is more attracted by oxygen in the SiOC network due to the more ionic character of Si-O bonds. This brings about very high initial lithiation capacities, even at low carbon content. If oxygen is replaced by nitrogen, the ceramic network becomes less attractive for lithium ions due to the more covalent character of Si-N bonds and lower electron density on the nitrogen atom. This explains the significant difference in electrochemical behavior which is observed for carbon-poor SiCN and SiOC materials.

  12. New Insights into Understanding Irreversible and Reversible Lithium Storage within SiOC and SiCN Ceramics

    Directory of Open Access Journals (Sweden)

    Magdalena Graczyk-Zajac

    2015-02-01

    Full Text Available Within this work we define structural properties of the silicon carbonitride (SiCN and silicon oxycarbide (SiOC ceramics which determine the reversible and irreversible lithium storage capacities, long cycling stability and define the major differences in the lithium storage in SiCN and SiOC. For both ceramics, we correlate the first cycle lithiation or delithiation capacity and cycling stability with the amount of SiCN/SiOC matrix or free carbon phase, respectively. The first cycle lithiation and delithiation capacities of SiOC materials do not depend on the amount of free carbon, while for SiCN the capacity increases with the amount of carbon to reach a threshold value at ~50% of carbon phase. Replacing oxygen with nitrogen renders the mixed bond Si-tetrahedra unable to sequester lithium. Lithium is more attracted by oxygen in the SiOC network due to the more ionic character of Si-O bonds. This brings about very high initial lithiation capacities, even at low carbon content. If oxygen is replaced by nitrogen, the ceramic network becomes less attractive for lithium ions due to the more covalent character of Si-N bonds and lower electron density on the nitrogen atom. This explains the significant difference in electrochemical behavior which is observed for carbon-poor SiCN and SiOC materials.

  13. BiOBr@SiO2 flower-like nanospheres chemically-bonded on cement-based materials for photocatalysis

    Science.gov (United States)

    Wang, Dan; Hou, Pengkun; Yang, Ping; Cheng, Xin

    2018-02-01

    Endowment of photocatalytic property on the surface of concrete structure can contribute to the self-cleaning of the structure and purification of the polluted environment. We developed a nano-structured BiOBr@SiO2 photocatalyst and innovatively used for surface-treatment of cement-based materials with the hope of attaining the photocatalytic property in visible-light region and surface modification/densification performances. The SiO2 layer on the flower-like BiOBr@SiO2 helps to maintain a stable distribution of the photocatalyst, as well as achieving a chemical bonding between the coating and the cement matrix. Results showed that the color fading rate of during the degradation of Rhodamine B dye of the BiOBr-cem sample is 2 times higher compared with the commonly studied C, N-TiO2-cem sample. The photo-degradation rates of samples BiOBr-cem and BiOBr@SiO2-cem are 93 and 81% within 150 min, respectively, while sample BiOBr@SiO2-cem reveals a denser and smoother surface after curing for 28 days and pore-filling effect at size within 0.01-0.2 μm when compared with untreated samples. Moreover, additional C-S-H gel can be formed due to the pozzolanic reaction between BiOBr@SiO2 and the hardened cement matrix. Both advantages of the BiOBr@SiO2 favor its application for surface-treatment of hardened cement-based material to acquire an improved surface quality, as well as durable photocatalytic functionality.

  14. Influence of the Sr and Mg Alloying Additions on the Bonding Between Matrix and Reinforcing Particles in the AlSi7Mg/SiC-Cg Hybrid Composite

    Directory of Open Access Journals (Sweden)

    Dolata A. J.

    2016-06-01

    Full Text Available The aim of the work was to perform adequate selection of the phase composition of the composite designated for permanent - mould casting air compressor pistons. The hybrid composites based on AlSi7Mg matrix alloy reinforced with mixture of silicon carbide (SiC and glassy carbon (Cg particles were fabricated by the stir casting method. It has been shown that the proper selection of chemical composition of matrix alloy and its modification by used magnesium and strontium additions gives possibility to obtain both the advantageous casting properties of composite suspensions as well as good bonding between particles reinforcements and matrix.

  15. Si/C and H coadsorption at 4H-SiC{0001} surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Wachowicz, E., E-mail: elwira@ifd.uni.wroc.pl [Institute of Experimental Physics, University of Wrocław, Plac M. Borna 9, PL-50-204 Wrocław (Poland); Interdisciplinary Centre for Mathematical and Computational Modelling, University of Warsaw, Pawińskiego 5a, PL-02-106 Warsaw (Poland)

    2016-06-15

    Highlights: • Si on C-terminated and C on Si-terminated surface adsorb in the H{sub 3} hollow site. • The preferred adsorption site is in contrary to the stacking order of bulk crystal. • The presence of hydrogen increases the adsorption energy of Si/C. • Hydrogen weakens the bonds between the adsorbed Si or C and the surface. • Carbon adsorbs on top of the surface carbon on the C-terminated surface. • With both C and H on Si-terminated surface the surface state vanishes. - Abstract: Density functional theory (DFT) study of adsorption of 0.25 monolayer of either Si or C on 4H-SiC{0001} surfaces is presented. The adsorption in high-symmetry sites on both Si- and C-terminated surfaces was examined and the influence of the preadsorbed 0.25 ML of hydrogen on the Si/C adsorption was considered. It was found out that for Si on C-terminated surface and C on Si-terminated the most favourable is threefolded adsorption site on both clean and H-precovered surface. This is contrary to the bulk crystal stacking order which would require adsorption on top of the topmost surface atom. In those cases, the presence of hydrogen weakens the bonding of the adsorbate. Carbon on the C-terminated surface, only binds on-top of the surface atom. The C−C bond-length is almost the same for the clean surface and for one with H and equals to ∼1.33 Å which is shorter by ∼0.2 than in diamond. The analysis of the electronic structure changes under adsorption is also presented.

  16. Effect of Ti and Si interlayer materials on the joining of SiC ceramics

    Energy Technology Data Exchange (ETDEWEB)

    Jung, Yang Il; Park, Jung Hwan; Kim, Hyun Gil; Park, Dong Jun; Park, Jeong Yong; Kim, Weon Ju [LWR Fuel Technology Division, Korea Atomic Energy Research Institute, Daejeon (Korea, Republic of)

    2016-08-15

    SiC-based ceramic composites are currently being considered for use in fuel cladding tubes in light-water reactors. The joining of SiC ceramics in a hermetic seal is required for the development of ceramic-based fuel cladding tubes. In this study, SiC monoliths were diffusion bonded using a Ti foil interlayer and additional Si powder. In the joining process, a very low uniaxial pressure of ∼0.1 MPa was applied, so the process is applicable for joining thin-walled long tubes. The joining strength depended strongly on the type of SiC material. Reaction-bonded SiC (RB-SiC) showed a higher joining strength than sintered SiC because the diffusion reaction of Si was promoted in the former. The joining strength of sintered SiC was increased by the addition of Si at the Ti interlayer to play the role of the free Si in RB-SiC. The maximum joint strength obtained under torsional stress was ∼100 MPa. The joint interface consisted of TiSi{sub 2}, Ti{sub 3}SiC{sub 2}, and SiC phases formed by a diffusion reaction of Ti and Si.

  17. C and Si delta doping in Ge by CH_3SiH_3 using reduced pressure chemical vapor deposition

    International Nuclear Information System (INIS)

    Yamamoto, Yuji; Ueno, Naofumi; Sakuraba, Masao; Murota, Junichi; Mai, Andreas; Tillack, Bernd

    2016-01-01

    C and Si delta doping in Ge are investigated using a reduced pressure chemical vapor deposition system to establish atomic-order controlled processes. CH_3SiH_3 is exposed at 250 °C to 500 °C to a Ge on Si (100) substrate using H_2 or N_2 carrier gas followed by a Ge cap layer deposition. At 350 °C, C and Si are uniformly adsorbed on the Ge surface and the incorporated C and Si form steep delta profiles below detection limit of SIMS measurement. By using N_2 as carrier gas, the incorporated C and Si doses in Ge are saturated at one mono-layer below 350 °C. At this temperature range, the incorporated C and Si doses are nearly the same, indicating CH_3SiH_3 is adsorbed on the Ge surface without decomposing the C−Si bond. On the other hand, by using H_2 as carrier gas, lower incorporated C is observed in comparison to Si. CH_3SiH_3 injected with H_2 carrier gas is adsorbed on Ge without decomposing the C−Si bond and the adsorbed C is reduced by dissociation of the C−Si bond during temperature ramp up to 550 °C. The adsorbed C is maintained on the Ge surface in N_2 at 550 °C. - Highlights: • C and Si delta doping in Ge is investigated using RPCVD system by CH_3SiH_3 exposure. • Atomically flat C and Si delta layers are fabricated at 350 °C. • Incorporated C and Si doses are saturated at one mono-layer below 350 °C. • CH_3SiH_3 adsorption occurred without decomposing C−Si bond. • Adsorbed C is desorbed due to dissociation by hydrogen during postannealing at 550 °C.

  18. The diffusion bonding of silicon carbide and boron carbide using refractory metals

    International Nuclear Information System (INIS)

    Cockeram, B.V.

    1999-01-01

    Joining is an enabling technology for the application of structural ceramics at high temperatures. Metal foil diffusion bonding is a simple process for joining silicon carbide or boron carbide by solid-state, diffusive conversion of the metal foil into carbide and silicide compounds that produce bonding. Metal diffusion bonding trials were performed using thin foils (5 microm to 100 microm) of refractory metals (niobium, titanium, tungsten, and molybdenum) with plates of silicon carbide (both α-SiC and β-SiC) or boron carbide that were lapped flat prior to bonding. The influence of bonding temperature, bonding pressure, and foil thickness on bond quality was determined from metallographic inspection of the bonds. The microstructure and phases in the joint region of the diffusion bonds were evaluated using SEM, microprobe, and AES analysis. The use of molybdenum foil appeared to result in the highest quality bond of the metal foils evaluated for the diffusion bonding of silicon carbide and boron carbide. Bonding pressure appeared to have little influence on bond quality. The use of a thinner metal foil improved the bond quality. The microstructure of the bond region produced with either the α-SiC and β-SiC polytypes were similar

  19. Multi-center vs. two-center bonding within the hetero-polyanion in Eu{sub 2}GaPt{sub 2} and its prototype Ca{sub 2}SiIr{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Poettgen, Rainer [Institut fuer Anorganische und Analytische Chemie, Universitaet Muenster (Germany); Borrmann, Horst; Grin, Yuri [Max-Planck-Institut fuer Chemische Physik fester Stoffe, Dresden (Germany)

    2017-11-17

    The compound Eu{sub 2}GaPt{sub 2} was synthesized from the elements in a sealed tantalum tube. Its Ca{sub 2}SiIr{sub 2}-type crystal structure was refined from single-crystal X-ray diffraction data: space group C2/c, a = 9.8775(6), b = 5.8621(6), c = 7.9677(5) Aa, β = 102.257(4) , R{sub F} = 0.039, 1344 observed reflections, and 25 variable parameters. The platinum (iridium) atoms in Eu{sub 2}GaPt{sub 2} and Ca{sub 2}SiIr{sub 2} form linear chains of dumbbells [2c(Pt-Pt) or 2c(Ir-Ir) bonds, respectively]. These chains are interconnected to 2D polyanions in Eu{sub 2}GaPt{sub 2} by the gallium atoms forming 4c(Ga-Pt-Ga-Pt) or by silicon atoms forming 2c(Si-Ir) bonds in Ca{sub 2}SiIr{sub 2}. The polyanion bonds to the europium (calcium) matrix via the pseudo lone-pairs at the gallium (silicon) atoms. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  20. C-H and C-C activation of n -butane with zirconium hydrides supported on SBA15 containing N-donor ligands: [(≡SiNH-)(≡SiX-)ZrH2], [(≡SiNH-)(≡SiX-)2ZrH], and[(≡SiN=)(≡SiX-)ZrH] (X = -NH-, -O-). A DFT study

    KAUST Repository

    Pasha, Farhan Ahmad; Bendjeriou-Sedjerari, Anissa; Huang, Kuo-Wei; Basset, Jean-Marie

    2014-01-01

    : [(≡SiNH-)(≡SiO-)ZrH2] (A), [(≡SiNH-)2ZrH2] (B), [(≡SiNH-)(≡SiO-) 2ZrH] (C), [(≡SiNH-)2(≡SiO-)ZrH] (D), [(≡SiN=)(≡Si-O-)ZrH] (E), and [(≡SiN=)(≡SiNH-)ZrH] (F). The roles of these hydrides have been investigated in C-H/C-C bond activation and cleavage

  1. Achievement report for fiscal 1981 on Sunshine Program research and development. Research and development of amorphous solar cells (Research on amorphous silicon-based new materials); 1981 nendo amorphous taiyo denchi no kenkyu kaihatsu seika hokokusho. Amorphous silicon kei shinzairyo no kenkyu

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1982-03-01

    In an a-Si{sub 1-x}Ge{sub x}:H film formed by decomposition in a glow discharge, since Ge-H is weaker than Si-H in terms of bonding, an increase in the amount of Ge decreases the amount of H and increases the number of Ge dangling bonds (DBs). Actually, however, H bonded to Si also decreases the number of DBs in Ge. This suggests that H is not working only to terminate DBs but that it also decreases the number of DBs through its structure-softening effect. In the case of a-Si{sub 1-x}C{sub x}:H, an increase in C results in an increase in H and in the number of DBs in both Si and C, this because C-H is stronger than Si-H in terms of bonding. F in a film is quite mobile. SiF and SiH in presence as distributed are found to decrease the number of DBs. Concerning the effect of hydrogen plasma processing for a-Si formed by thermolysis (CVD: chemical vapor deposition), the light transmission rate, absorption, ESR (electro-spin resonance) process time, and dependency on film thickness are investigated, and the relationship is examined between the defect-reducing effect of the H taken into the film and the transmission of light. It is found, as the result of experiments by a simplified molecular orbital method, that DBs stay in existence keeping away from where H or F is in presence. (NEDO)

  2. Self-passivation Rule and the Effect of Post-treatment in GBs of Solar Cell Materials

    Science.gov (United States)

    Liu, Chengyan; Chen, Shiyou; Xiang, Hongjun; Gong, Xingao

    Grain boundaries (GBs) existing in polycrystalline semiconductors alloys inducing a great deal of deep defect levels are usually harmful to cells' photovoltaic performance. Experimental and theoretical investigations verified that these defect levels come from the GBs' dangling bonds. We find that, the defect levels in anion core of GB can be passivated by its cations, called by self-passivation. For instance, the post-treated by CdCl2, Cd can eliminate the defect levels by saturating Te dangling bonds in the grain boundary of CdTe. We verify that the idea of self-passivation rule can perfectly explain the benign GBs of CISe and CZTS by sodium treatment. The present work reveals a general mechanism about how dopants in GBs eliminate the defect states through passivating the dangling bonds in covalent polycrystalline semiconductors, and sheds light on how to passivate dangling bonds in GBs with alterative processes. National Science Foundation of China, international collaboration project of MOST, Pujiang plan, Program for Professor of Special Appointment (Eastern Scholar), and Shanghai Rising-star program.

  3. Thermal effects on the mechanical properties of SiC fibre reinforced reaction-bonded silicon nitride matrix composites

    Science.gov (United States)

    Bhatt, R. T.; Phillips, R. E.

    1990-01-01

    The elevated temperature four-point flexural strength and the room temperature tensile and flexural strength properties after thermal shock were measured for ceramic composites consisting of 30 vol pct uniaxially aligned 142 micron diameter SiC fibers in a reaction bonded Si3N4 matrix. The elevated temperature strengths were measured after 15 min of exposure in air at temperatures to 1400 C. Thermal shock treatment was accomplished by heating the composite in air for 15 min at temperatures to 1200 C and then quenching in water at 25 C. The results indicate no significant loss in strength properties either at temperature or after thermal shock when compared with the strength data for composites in the as-fabricated condition.

  4. Synthesis of hybrid cellulose nanocomposite bonded with dopamine SiO2/TiO2 and its antimicrobial activity

    Science.gov (United States)

    Ramesh, Sivalingam; Kim, Gwang-Hoon; Kim, Jaehwan; Kim, Joo-Hyung

    2015-04-01

    Organic-inorganic hybrid material based cellulose was synthesized by the sol-gel approach. The explosion of activity in this area in the past decade has made tremendous progress in industry or academic both fundamental understanding of sol-gel process and applications of new functionalized hybrid materials. In this present research work, we focused on cellulose-dopamine functionalized SiO2/TiO2 hybrid nanocomposite by sol-gel process. The cellulose-dopamine hybrid nanocomposite was synthesized via γ-aminopropyltriethoxysilane (γ-APTES) coupling agent by in-situ sol-gel process. The chemical structure of cellulose-amine functionalized dopamine bonding to cellulose structure with covalent cross linking hybrids was confirmed by FTIR spectral analysis. The morphological analysis of cellulose-dopamine nanoSiO2/TiO2 hybrid nanocomposite materials was characterized by XRD, SEM and TEM. From this different analysis results indicate that the optical transparency, thermal stability, control morphology of cellulose-dopamine-SiO2/TiO2 hybrid nanocomposite. Furthermore cellulose-dopamine-SiO2/TiO2 hybrid nanocomposite was tested against pathogenic bacteria for antimicrobial activity.

  5. Coverage dependent desorption dynamics of deuterium on Si(100) surfaces: interpretation with a diffusion-promoted desorption model.

    Science.gov (United States)

    Matsuno, T; Niida, T; Tsurumaki, H; Namiki, A

    2005-01-08

    We studied coverage dependence of time-of-flight (TOF) spectra of D2 molecules thermally desorbed from the D/Si(100) surface. The mean translational energies Et of desorbed D2 molecules were found to increase from 0.20+/-0.05 eV to 0.40+/-0.04 eV as the desorption coverage window was decreased from 1.0 ML> or =thetaD> or =0.9 ML to 0.2 ML> or =thetaD> or =0 ML, being consistent with the kinetics switch predicted in the interdimer mechanism. The measured TOF spectra were deconvoluted into 2H, 3H, and 4H components by a curve fitting method along the principle of detailed balance. As a result, it turned out that the desorption kinetics changes from the 4H to the 3H situation at high coverage above thetaD=0.9 ML, while the 2H desorption is dominant for a quite wide coverage region up to thetaD=0.8 ML. A dynamic desorption mechanism by which the desorption is promoted by D-atom diffusion to dangling bonds was proposed. 2005 American Institute of Physics.

  6. The cellular environment of cancerous human tissue. Interfacial and dangling water as a "hydration fingerprint".

    Science.gov (United States)

    Abramczyk, Halina; Brozek-Pluska, Beata; Krzesniak, Marta; Kopec, Monika; Morawiec-Sztandera, Alina

    2014-08-14

    Despite a large number of publications, the role of water in the cellular environment of biological tissue has not been clarified. Characterizing the biological interface is a key challenge in understanding the interactions of water in the tissue. Although we often assume that the properties of the bulk water can be translated to the crowded biological environment, this approach must be considerably revised when considering the biological interface. To our knowledge, few studies have directly monitored the interactions and accumulation of water in the restricted environments of the biological tissue upon realistic crowding conditions. The present study focuses on a molecular picture of water molecules at the biological interface, or specifically, water molecules adjacent to the hydrophobic and hydrophilic surfaces of normal and cancerous tissues. We recorded and analyzed the IR and Raman spectra of the νs(OH) stretching modes of water at the biological interfaces of the human breast and neck tissues. The results revealed dramatic changes in the water content in the tissue and are potentially relevant to both the fundamental problems of interfacial water modeling and the molecular diagnostics of cancer as a 'hydration fingerprint'. Herein, we will discuss the origin of the vibrational substructures observed for the νs(OH) stretching modes of water, showing that the interfacial water interacting via H-bond with other water molecules and biomolecules at the biological surface and free OH vibration of the dangling water are sensitive indicators of the pathology between the normal (noncancerous) and cancerous tissue and cancer types. Copyright © 2014 Elsevier B.V. All rights reserved.

  7. B-H Bond Activation by an Amidinate-Stabilized Amidosilylene: Non-Innocent Amidinate Ligand.

    Science.gov (United States)

    Khoo, Sabrina; Shan, Yu-Liang; Yang, Ming-Chung; Li, Yongxin; Su, Ming-Der; So, Cheuk-Wai

    2018-05-21

    The activation of B-H and B-Cl bonds in boranes by base-stabilized low-valent silicon compounds is described. The reaction of the amidinato amidosilylene-borane adduct [L{Ar(Me 3 Si)N}SiBH 3 ] [1; L = PhC(N tBu) 2 , and Ar = 2,6- iPr 2 C 6 H 3 ] with MeOTf in toluene at room temperature formed [L{Ar(Me 3 Si)N}SiBH 2 OTf] (2). [LSiN(SiMe 3 )Ar] in compound 2 then underwent a B-H bond activation with BH 2 OTf in refluxing toluene to afford the B-H bond activation product [LB(H)Si(H)(OTf){N(SiMe 3 )Ar}] (3). On the other hand, when compound 2 was reacted with 4-dimethylaminopyridine in refluxing toluene, another B-H bond activation product [(μ-κ1:κ1-L)B(H)(DMAP)Si(H){N(Ar)SiMe 3 }]OTf (4) was afforded. Mechanistic studies show that "(μ-κ1:κ1-L)B(H)(OTf)Si(H){N(Ar)SiMe 3 }" (2A) is the key intermediate in the reactions mentioned above. The formation of 2A is further evidenced by the activation of the B-Cl bond in PhBCl 2 by the amidinato silicon(I) dimer [LSi:] 2 to form the B-Cl bond activation product [(μ-κ1:κ1-L)B(Cl)(Ph)Si(Cl)] 2 (6). Compounds 2-4 and 6 were characterized by nuclear magnetic resonance spectroscopy and X-ray crystallography.

  8. Effect of Si implantation on the microstructure of silicon nanocrystals and surrounding SiO2 layer

    International Nuclear Information System (INIS)

    Ross, G.G.; Smirani, R.; Levitcharsky, V.; Wang, Y.Q.; Veilleux, G.; Saint-Jacques, R.G.

    2005-01-01

    Si nanocrystals (Si-nc) embedded in a SiO 2 layer have been characterized by means of transmission electron microscopy (TEM) and X-ray photoelectron spectroscopy (XPS). For local Si concentration in excess 8 x 10 21 Si + /cm 3 , the size of the Si-nc was found to be ∼3 nm and comparatively homogeneous throughout the whole implanted layer. For local Si concentration in excess of ∼2.4 x 10 22 Si + /cm 3 , the Si-nc diameter ranges from ∼2 to ∼12 nm in the sample, the Si-nc in the middle region of the implanted layer being bigger than those near the surface and the bottom of the layer. Also, Si-nc are visible deeper than the implanted depth. Characterization by XPS shows that a large quantity of oxygen was depleted from the first ∼25 nm in this sample (also visible on TEM image) and most of the SiO 2 bonds have been replaced by Si-O bonds. Experimental and simulation results suggest that a local Si concentration in excess of ∼3 x 10 21 Si/cm 3 is required for the production of Si-nc

  9. [Effect of TiO2-SiO2-SnOx film with different firing temperatures on bond strength of low-fusing dental porcelain to pure titanium].

    Science.gov (United States)

    Zhang, Zichuan; Zhang, Pei

    2015-07-01

    To evaluate the influence of TiO(2)-SiO(2)-SnOx nano-coatings with different firing temperatures on the bond strength of low-fusing dental porcelain to pure titanium. The surface of pure titanium was coated uniformly with TiO(2)-SiO(2)-SnOx nano-coatings by solution-gelatin (Sol-Gel) technology and then fired at 300 °C (group A) or 750 °C (group B) for 1 h. The specimens without any coatings were the control group (group C). There were 10 specimens in each group. Dental porcelain was sintered on the surface of titanium specimens. Surface roughness and contact angle of the coatings were also detected. The titanium-porcelain bond strength was investigated according to YY 0621-2008 standards using three-point flexure bond test. The phase composition of the TiO(2)-SiO(2)-SnOx nano-coatings was characterized by X-ray diffraction(XRD). The interface of titanium-porcelain and TiO(2)-SiO(2)-SnOx nano-coatings were observed using scanning electron microscope (SEM). No rutile phase was found in these specimens of group A and group B. The surface roughness of group A, B, C was (0.97 ± 0.06), (0.99 ± 0.03), (0.96 ± 0.07) µm, respectively. No significant difference was found among the three groups. Compared with that of group C (64.37° ± 3.01°), contact angles detected in group A (52.04° ± 3.15°) and group B (85.27° ± 4.17°) were significantly different (P porcelain in group A [(35.66 ± 2.65) MPa] was significantly increased compared with those in group B [(26.18 ± 2.22) MPa] and group C [(31.66 ± 3.52) MPa]. SEM photomicrographs of titanium-porcelain interface morphology of the specimens before porcelain sintering showed that TiO(2)-SiO(2)-SnOx nano-coatings in group A were compact and homogeneous with petty cracks and those in group B was loose and arranged disorderly. TiO(2)-SiO(2)-SnOx nano-coating fired at 300 °C is significantly effective in improving the titanium-porcelain bond strength.

  10. Atomic state and characterization of nitrogen at the SiC/SiO2 interface

    International Nuclear Information System (INIS)

    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.

    2014-01-01

    We report on the concentration, chemical bonding, and etching behavior of N at the SiC(0001)/SiO 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 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

  11. Water’s dual nature and its continuously changing hydrogen bonds

    International Nuclear Information System (INIS)

    Henchman, Richard H

    2016-01-01

    A model is proposed for liquid water that is a continuum between the ordered state with predominantly tetrahedral coordination, linear hydrogen bonds and activated dynamics and a disordered state with a continuous distribution of multiple coordinations, multiple types of hydrogen bond, and diffusive dynamics, similar to that of normal liquids. Central to water’s heterogeneous structure is the ability of hydrogen to donate to either one acceptor in a conventional linear hydrogen bond or to multiple acceptors as a furcated hydrogen. Linear hydrogen bonds are marked by slow, activated kinetics for hydrogen-bond switching to more crowded acceptors and sharp first peaks in the hydrogen-oxygen radial distribution function. Furcated hydrogens, equivalent to free, broken, dangling or distorted hydrogens, have barrierless, rapid kinetics and poorly defined first peaks in their hydrogen-oxygen radial distribution function. They involve the weakest donor in a local excess of donors, such that barrierless whole-molecule vibration rapidly swaps them between the linear and furcated forms. Despite the low number of furcated hydrogens and their transient existence, they are readily created in a single hydrogen-bond switch and free up the dynamics of numerous surrounding molecules, bringing about the disordered state. Hydrogens in the ordered state switch with activated dynamics to make the non-tetrahedral coordinations of the disordered state, which can also combine to make the ordered state. Consequently, the ordered and disordered states are both connected by diffusive dynamics and differentiated by activated dynamics, bringing about water’s continuous heterogeneity. (paper)

  12. First-principle study of the AlP/Si interfacial adhesion

    Energy Technology Data Exchange (ETDEWEB)

    Dai Hongshang [Key Laboratory of Liquid Structure and Heredity of Materials, Ministry of Education, Shandong University, 73 Jingshi Road, Jinan 250061 (China); Du Jing [School of Science, Shandong Jianzhu University, Jinan 250101 (China); Wang Li; Peng Chuanxiao [Key Laboratory of Liquid Structure and Heredity of Materials, Ministry of Education, Shandong University, 73 Jingshi Road, Jinan 250061 (China); Liu Xiangfa, E-mail: xfliu@sdu.edu.c [Key Laboratory of Liquid Structure and Heredity of Materials, Ministry of Education, Shandong University, 73 Jingshi Road, Jinan 250061 (China); Shandong Binzhou Bohai Piston Co. Ltd., Binzhou 256602, Shandong (China)

    2010-01-15

    AlP is heterogeneous nucleation substrate of primary Si in hypereutectic Al-Si alloys, while studies on the nucleation mechanism at atomic level are absent. The pseudopotential-based DFT calculations have been carried out to investigate the atomic and electronic structure, bonding and adhesion of the AlP/Si interface. In total, eight geometries have been investigated, in which the interfacial stacking sequence is different. The favorable interfaces can be deduced for the reason that adhesive interface energies (W{sub ad}) are different, which cannot be obtained from the traditional mismatch theory. The interfacial density of states and Mulliken population are also investigated. It is found that the main bond between AlP and Si is covalent Al-Si or P-Si bond, accompanying some ionic characteristic.

  13. Observation of structure transition as a function of temperature in depositing hydrogenated sp2-rich carbon films

    Science.gov (United States)

    Wang, Yongfu; Gao, Kaixiong; Zhang, Junyan

    2018-05-01

    In this study, we carried out the transition experiments of graphite-like (GL) to fullerene-like (FL) structures by placing high temperature steel substrates in the depositing environment which can form FL hydrogenated carbon films. We investigated the changes of bond mixtures, H content, aromatic clusters and internal stress at the transition process, and proposed the transformation mechanism inferred from Raman, TEM cross-section, FTIR and XPS results. It was found that the size of aromatic clusters and accordingly graphene planes and the formation of edge dangling bonds were the key steps. H+ bombardment leaded to the splitting of large graphene planes (at GL stage) into more and smaller planes (at FL stage) and the formation of edge dangling bonds; Some of these dangling bonds were reduced by the formation of pentagons and subsequent curving of the smaller planes, which were an indicator of FL structures.

  14. C and Si delta doping in Ge by CH{sub 3}SiH{sub 3} using reduced pressure chemical vapor deposition

    Energy Technology Data Exchange (ETDEWEB)

    Yamamoto, Yuji, E-mail: yamamoto@ihp-microelectronics.com [IHP, Im Technologiepark 25, 15236 Frankfurt (Oder) (Germany); Ueno, Naofumi; Sakuraba, Masao [Laboratory for Nanoelectronics and Spintronics, Research Institute of Electrical Communication, Tohoku University, 2-1-1, Katahira, Aoba-Ku, Sendai 980-8577 (Japan); Murota, Junichi [Micro System Integration Center, Tohoku University, 519-1176, Aramaki aza Aoba, Aoba-ku, Sendai 980-0845 (Japan); Mai, Andreas [IHP, Im Technologiepark 25, 15236 Frankfurt (Oder) (Germany); Tillack, Bernd [IHP, Im Technologiepark 25, 15236 Frankfurt (Oder) (Germany); Technische Universität Berlin, HFT4, Einsteinufer 25, 10587 Berlin (Germany)

    2016-03-01

    C and Si delta doping in Ge are investigated using a reduced pressure chemical vapor deposition system to establish atomic-order controlled processes. CH{sub 3}SiH{sub 3} is exposed at 250 °C to 500 °C to a Ge on Si (100) substrate using H{sub 2} or N{sub 2} carrier gas followed by a Ge cap layer deposition. At 350 °C, C and Si are uniformly adsorbed on the Ge surface and the incorporated C and Si form steep delta profiles below detection limit of SIMS measurement. By using N{sub 2} as carrier gas, the incorporated C and Si doses in Ge are saturated at one mono-layer below 350 °C. At this temperature range, the incorporated C and Si doses are nearly the same, indicating CH{sub 3}SiH{sub 3} is adsorbed on the Ge surface without decomposing the C−Si bond. On the other hand, by using H{sub 2} as carrier gas, lower incorporated C is observed in comparison to Si. CH{sub 3}SiH{sub 3} injected with H{sub 2} carrier gas is adsorbed on Ge without decomposing the C−Si bond and the adsorbed C is reduced by dissociation of the C−Si bond during temperature ramp up to 550 °C. The adsorbed C is maintained on the Ge surface in N{sub 2} at 550 °C. - Highlights: • C and Si delta doping in Ge is investigated using RPCVD system by CH{sub 3}SiH{sub 3} exposure. • Atomically flat C and Si delta layers are fabricated at 350 °C. • Incorporated C and Si doses are saturated at one mono-layer below 350 °C. • CH{sub 3}SiH{sub 3} adsorption occurred without decomposing C−Si bond. • Adsorbed C is desorbed due to dissociation by hydrogen during postannealing at 550 °C.

  15. Effects of Interface Coating and Nitride Enhancing Additive on Properties of Hi-Nicalon SiC Fiber Reinforced Reaction-Bonded Silicon Nitride Composites

    Science.gov (United States)

    Bhatt, Ramakrishana T.; Hull, David R.; Eldridge, Jeffrey I.; Babuder, Raymond

    2000-01-01

    Strong and tough Hi-Nicalon SiC fiber reinforced reaction-bonded silicon nitride matrix composites (SiC/ RBSN) have been fabricated by the fiber lay-up approach. Commercially available uncoated and PBN, PBN/Si-rich PBN, and BN/SiC coated SiC Hi-Nicalon fiber tows were used as reinforcement. The composites contained approximately 24 vol % of aligned 14 micron diameter SiC fibers in a porous RBSN matrix. Both one- and two-dimensional composites were characterized. The effects of interface coating composition, and the nitridation enhancing additive, NiO, on the room temperature physical, tensile, and interfacial shear strength properties of SiC/RBSN matrix composites were evaluated. Results indicate that for all three coated fibers, the thickness of the coatings decreased from the outer periphery to the interior of the tows, and that from 10 to 30 percent of the fibers were not covered with the interface coating. In the uncoated regions, chemical reaction between the NiO additive and the SiC fiber occurs causing degradation of tensile properties of the composites. Among the three interface coating combinations investigated, the BN/SiC coated Hi-Nicalon SiC fiber reinforced RBSN matrix composite showed the least amount of uncoated regions and reasonably uniform interface coating thickness. The matrix cracking stress in SiC/RBSN composites was predicted using a fracture mechanics based crack bridging model.

  16. Interfacial-Bonding-Regulated CO Oxidation over Pt Atoms Immobilized on Gas-Exfoliated Hexagonal Boron Nitride

    KAUST Repository

    Liu, Xin

    2017-10-12

    We compared the electronic structure and CO oxidation mechanisms over Pt atoms immobilized by both B-vacancies and N-vacancies on gas-exfoliated hexagonal boron nitride. We showed that chemical bonds are formed between the B atoms associated with dangling bonds around the vacancies and Pt atoms. These bonds not only alter the thermodynamics and kinetics for the aggregation and effectively immobilize Pt atoms, but also significantly change the composition and energetic distribution of the electronic states of the composites to circumvent CO poisoning and to favour coadsorption of CO and O2, which further regulates the reactions to proceed through a Langmuir-Hinshelwood mechanism. The CO oxidation over Pt atoms immobilized at N-vacancies involves formation of an intermediate with –C(O)-O−O- bonded to Pt, the generation of CO2 by peroxo O−O bond scission and the reduction of the remnant oxygen, and the calculated energy barriers are 0.49, 0.23 and 0.18 eV, respectively. Such small energy barriers are comparable to those over Pt atoms trapped at B-vacancies, showing the effectiveness of Pt/hexagonal boron nitride atomic composites as catalysts for CO oxidation. These findings also suggest the feasibility of regulating the reaction pathways over single atom catalysts via interfacial engineering.

  17. Morphology and stress at silicon-glass interface in anodic bonding

    Energy Technology Data Exchange (ETDEWEB)

    Tang, Jiali [Key Laboratory of Pressure Systems and Safety (MOE), School of Mechanical Engineering, East China University of Science and Technology, Shanghai 200237 (China); Cai, Cheng [State Key Laboratory of Chemical Engineering, East China University of Science and Technology, Shanghai (China); Ming, Xiaoxiang [Key Laboratory of Pressure Systems and Safety (MOE), School of Mechanical Engineering, East China University of Science and Technology, Shanghai 200237 (China); State Key Laboratory of Bioreactor Engineering, East China University of Science and Technology, Shanghai 200237 (China); State Key Laboratory of Chemical Engineering, East China University of Science and Technology, Shanghai (China); Yu, Xinhai, E-mail: yxhh@ecust.edu.cn [Key Laboratory of Pressure Systems and Safety (MOE), School of Mechanical Engineering, East China University of Science and Technology, Shanghai 200237 (China); State Key Laboratory of Bioreactor Engineering, East China University of Science and Technology, Shanghai 200237 (China); Zhao, Shuangliang, E-mail: szhao@ecust.edu.cn [State Key Laboratory of Chemical Engineering, East China University of Science and Technology, Shanghai (China); Tu, Shan-Tung [Key Laboratory of Pressure Systems and Safety (MOE), School of Mechanical Engineering, East China University of Science and Technology, Shanghai 200237 (China); Liu, Honglai [State Key Laboratory of Chemical Engineering, East China University of Science and Technology, Shanghai (China)

    2016-11-30

    Highlights: • Amorphous SiO{sub 2} is the most probable silica morphology generated in anodic bonding. • Amorphous SiO{sub 2} thickness at the interface is at least 2 nm for 90 min anodic bonding. • Silicon oxidation rate at the interface is 0.022 nm min{sup −1} from 30 to 90 min. - Abstract: The morphologies and structural details of formed silica at the interface of silicon-glass anodic bonding determine the stress at the interface but they have been rarely clarified. In this study, a miniaturized anodic bonding device was developed and coupled with a Raman spectrometer. The silicon-glass anodic bonding was carried out and the evolution of the stress at the bonding interface was measured in situ by a Raman spectrometer. In addition, large-scale atomistic simulations were conducted by considering the formed silica with different morphologies. The most conceivable silica morphology was identified as the corresponding silicon-glass interfacial stress presents qualitatively agreement with the experimental observation. It was found that amorphous SiO{sub 2} is the silica morphology generated in anodic bonding. The amorphous SiO{sub 2} thickness is at least 2 nm in the case of 90 min anodic bonding at 400 °C with the DC voltage of −1000 V. The combination of experimental and simulation results can ascertain the silicon oxidation reaction rate in anodic bonding process, and under the above-mentioned condition, the reaction rate was estimated as 0.022 nm min{sup −1} from 30 to 90 min.

  18. Strong Photoluminescence Enhancement of Silicon Oxycarbide through Defect Engineering

    Directory of Open Access Journals (Sweden)

    Brian Ford

    2017-04-01

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

  19. Rapid ultrasound-induced transient-liquid-phase bonding of Al-50Si alloys with Zn interlayer in air for electrical packaging application.

    Science.gov (United States)

    Wang, Qian; Chen, Xiaoguang; Zhu, Lin; Yan, Jiuchun; Lai, Zhiwei; Zhao, Pizhi; Bao, Juncheng; Lv, Guicai; You, Chen; Zhou, Xiaoyu; Zhang, Jian; Li, Yuntao

    2017-01-01

    Al-50Si alloys were joined by rapid ultrasound-induced transient-liquid-phase bonding method using Zn foil as interlayer at 390°C in air, below the melt point of interlayer. The fracture of oxide films along the edge of Si particles led to contact and inter-diffusion between aluminum substrate and Zn interlayer, and liquefied Zn-Al alloys were developed. The width of Zn-Al alloys gradually decreased with increasing the ultrasonic vibration time due to liquid squeezing out and accelerated diffusion. A stage of isothermal solidification existed, and the completion time was significantly shortened. In the liquid metal, the acoustic streaming and ultrasonic cavitations were induced. As the process developed, much more Si particles, which were particulate-reinforced phases of Al-50Si, gradually migrated to the center of soldering seam. The highest average shear strength of joints reached to 94.2MPa, and the fracture mainly occurred at the base metal. Copyright © 2016 Elsevier B.V. All rights reserved.

  20. Surface Passivation in Empirical Tight Binding

    Science.gov (United States)

    He, Yu; Tan, Yaohua; Jiang, Zhengping; Povolotskyi, Michael; Klimeck, Gerhard; Kubis, Tillmann

    2016-03-01

    Empirical Tight Binding (TB) methods are widely used in atomistic device simulations. Existing TB methods to passivate dangling bonds fall into two categories: 1) Method that explicitly includes passivation atoms is limited to passivation with atoms and small molecules only. 2) Method that implicitly incorporates passivation does not distinguish passivation atom types. This work introduces an implicit passivation method that is applicable to any passivation scenario with appropriate parameters. This method is applied to a Si quantum well and a Si ultra-thin body transistor oxidized with SiO2 in several oxidation configurations. Comparison with ab-initio results and experiments verifies the presented method. Oxidation configurations that severely hamper the transistor performance are identified. It is also shown that the commonly used implicit H atom passivation overestimates the transistor performance.

  1. Influence of H on the composition and atomic concentrations of 'N-rich' plasma deposited SiOxNyHz films

    International Nuclear Information System (INIS)

    Prado, A. del; San Andres, E.; Martil, I.; Gonzalez-Diaz, G.; Bohne, W.; Roehrich, J.; Selle, B.

    2004-01-01

    The influence of H on the composition and atomic concentrations of Si, O, and N of plasma deposited SiO x N y H z films was investigated. The bonding scheme of H was analyzed by Fourier-transform infrared spectroscopy. The composition and absolute concentrations of all the species present in the SiO x N y H z , including H, was measured by heavy-ion elastic recoil detection analysis (HI-ERDA). Samples were deposited from SiH 4 , O 2 , and N 2 gas mixtures, with different gas flow ratios in order to obtain compositions ranging from SiN y H z to SiO 2 . Those samples deposited at higher SiH 4 partial pressures show both Si-H and N-H bonds, while those deposited at lower SiH 4 partial pressures show N-H bonds only. The Si-H and N-H bond concentrations were found to be proportional to the N concentration. The concentration of H was evaluated from the Si-H and N-H stretching absorption bands and compared to the HI-ERDA results, finding good agreement between both measurements. The deviation from H-free stoichiometric SiO x N y composition due to the presence of N-H bonds results in an effective coordination number of N to produce Si-N bonds lower than 3. By fitting the experimental composition data to a theoretical model taking into account the influence of N-H bonds, the actual concentration of N-H bonds was obtained, making evident the presence of nonbonded H. The presence of Si-H and Si-Si bonds was found to partially compensate the effect of N-H bonds, from the point of view of the relative N and Si contents. Finally, the presence of N-H bonds results in a lower Si atom concentration with respect to the stoichiometric film, due to a replacement of Si atoms by H atoms. This decrease of the Si concentration is lower in those films containing Si-H and Si-Si bonds. A model was developed to calculate the Si, O, and N atom concentrations taking into account the influence of N-H, Si-H, and Si-Si bonds, and was found to be in perfect agreement with the experimental data

  2. Reaction sintering of a clay-containing silicon nitride bonded silicon carbide refractory

    International Nuclear Information System (INIS)

    Swenser, S.P.; Cheng, Y.B.

    1998-01-01

    Aspects of the reaction sequence for the reaction bonding of a cast refractory, which in the green state was composed of 79 wt-% SiC grit, 16 wt-% Si powder and 5 wt-% clay were established. As it was fired up to 1600 deg C in flowing N 2 (g), weight gains were noted and phase evolution was monitored by X-ray diffraction. However, details of the reaction sequence were not determined directly from this material because several reaction-bonding processes occurred simultaneously. Reaction features were ascertained by contrasting the weight changes and phase evolution in the refractory with those observed during reaction-bonding of (a) Si and clay without the SiC and (b) SiC and clay without the Si. In addition to silicon nitridation and the development of sialon phases by silicothermal and carbothermal reduction-nitridation processes, indirect evidence suggested that α-Si 3 N 4 formed by the carbothermal reduction-nitridation (CRN) of SiO(g). Copyright (1998) Australasian Ceramic Society

  3. Ab Initio Study of the Dynamical Si–O Bond Breaking Event in α-Quartz

    International Nuclear Information System (INIS)

    Su Rui; Zhang Hong; Han Wei; Chen Jun

    2015-01-01

    The Si–O bond breaking event in the α-quartz at the first triplet (T_1) excitation state is studied by using ab initio molecular dynamics (AIMD) and nudged elastic band calculations. A meta-stable non-bridging oxygen hole center and E′ center (NBOHC-E′) is observed in the AIMD which consists of a broken Si–O bond with a Si–O distance of 2.54 Å. By disallowing the re-bonding of the Si and O atoms, another defect configuration (III-Si/V-Si) is obtained and validated to be stable at both ground and excitation states. The NBOHC-E′ is found to present on the minimal energy pathway of the initial to III-Si/V-Si transition, showing that the generating of the NBOHC-E′ is an important step of the excitation induced structure defect. The energy barriers to produce the NBOHC-E′ and III-Si/V-Si defects are calculated to be 1.19 and 1.28 eV, respectively. The electronic structures of the two defects are calculated by the self-consistent GW calculations and the results show a clear electron transition from the bonding orbital to the non-bonding orbital. (paper)

  4. Orbital localization criterion as a complementary tool in the bonding analysis by means of electron localization function: study of the Si(n)(BH)(5-n)(2-) (n = 0-5) clusters.

    Science.gov (United States)

    Oña, Ofelia B; Alcoba, Diego R; Torre, Alicia; Lain, Luis; Torres-Vega, Juan J; Tiznado, William

    2013-12-05

    A recently proposed molecular orbital localization procedure, based on the electron localization function (ELF) technique, has been used to describe chemical bonding in the cluster series Sin(BH)(5-n)(2-) (n = 0-5). The method combines the chemically intuitive information obtained from the traditional ELF analysis with the flexibility and generality of canonical molecular orbital theory. This procedure attempts to localize the molecular orbitals in regions that have the highest probability for finding a pair of electrons, providing a chemical bonding description according to the classical Lewis theory. The results confirm that conservation of the structures upon isoelectronic replacement of a B-H group by a Si atom, allowing evolution from B5H5(2-) to Si5(2-), is in total agreement with the preservation of the chemical bonding pattern.

  5. Investigation of deposition characteristics and properties of high-rate deposited silicon nitride films prepared by atmospheric pressure plasma chemical vapor deposition

    International Nuclear Information System (INIS)

    Kakiuchi, H.; Nakahama, Y.; Ohmi, H.; Yasutake, K.; Yoshii, K.; Mori, Y.

    2005-01-01

    Silicon nitride (SiN x ) films have been prepared at extremely high deposition rates by the atmospheric pressure plasma chemical vapor deposition (AP-PCVD) technique on Si(001) wafers from gas mixtures containing He, H 2 , SiH 4 and N 2 or NH 3 . A 150 MHz very high frequency (VHF) power supply was used to generate high-density radicals in the atmospheric pressure plasma. Deposition rate, composition and morphology of the SiN x films prepared with various deposition parameters were studied by scanning electron microscopy and Auger electron spectroscopy. Fourier transformation infrared (FTIR) absorption spectroscopy was also used to characterize the structure and the chemical bonding configurations of the films. Furthermore, etching rate with buffered hydrofluoric acid (BHF) solution, refractive index and capacitance-voltage (C-V) characteristics were measured to evaluate the dielectric properties of the films. It was found that effective passivation of dangling bonds and elimination of excessive hydrogen atoms at the film-growing surface seemed to be the most important factor to form SiN x film with a dense Si-N network. The C-V curve of the optimized film showed good interface properties, although further improvement was necessary for use in the industrial metal-insulator-semiconductor (MIS) applications

  6. Phase Stability and Thermal Conductivity of Composite Environmental Barrier Coatings on SiC/SiC Ceramic Matrix Composites

    Science.gov (United States)

    Benkel, Samantha; Zhu, Dongming

    2011-01-01

    Advanced environmental barrier coatings are being developed to protect SiC/SiC ceramic matrix composites in harsh combustion environments. The current coating development emphasis has been placed on the significantly improved cyclic durability and combustion environment stability in high-heat-flux and high velocity gas turbine engine environments. Environmental barrier coating systems based on hafnia (HfO2) and ytterbium silicate, HfO2-Si nano-composite bond coat systems have been processed and their stability and thermal conductivity behavior have been evaluated in simulated turbine environments. The incorporation of Silicon Carbide Nanotubes (SiCNT) into high stability (HfO2) and/or HfO2-silicon composite bond coats, along with ZrO2, HfO2 and rare earth silicate composite top coat systems, showed promise as excellent environmental barriers to protect the SiC/SiC ceramic matrix composites.

  7. Influence of Ce-H bonding on the physical properties of the hydrides CeCoSiH1.0 and CeCoGeH1.0

    International Nuclear Information System (INIS)

    Chevalier, B; Matar, S F; Menetrier, M; Marcos, J Sanchez; Fernandez, J Rodriguez

    2006-01-01

    The hydrides CeCoSiH 1.0 and CeCoGeH 1.0 which crystallize like the parent antiferromagnetic compounds CeCoSi and CeCoGe in the tetragonal CeFeSi-type structure, have been investigated by specific heat and thermoelectric power measurements and 1 H nuclear magnetic resonance (NMR). CeCoSiH 1.0 is an intermediate valence compound whereas CeCoGeH 1.0 can be considered as a nearly trivalent cerium compound. This behaviour is corroborated by the occurrence of a slight broadening of the 1 H NMR signal in the sequence CeCoSiH 1.0 → CeCoGeH 1.0 . The band structure calculations performed on these hydrides reveal the existence of strong bonding Ce-H interaction, found to be larger in CeCoSiH 1.0 than in CeCoGeH 1.0

  8. Grafting cavitands on the Si(100) surface.

    Science.gov (United States)

    Condorelli, Guglielmo G; Motta, Alessandro; Favazza, Maria; Fragalà, Ignazio L; Busi, Marco; Menozzi, Edoardo; Dalcanale, Enrico; Cristofolini, Luigi

    2006-12-19

    Cavitand molecules having double bond terminated alkyl chains and different bridging groups at the upper rim have been grafted on H-terminated Si(100) surface via photochemical hydrosilylation of the double bonds. Pure and mixed monolayers have been obtained from mesitylene solutions of either pure cavitand or cavitand/1-octene mixtures. Angle resolved high-resolution X-ray photoelectron spectroscopy has been used as the main tool for the monolayer characterization. The cavitand decorated surface consists of Si-C bonded layers with the upper rim at the top of the layer. Grafting of pure cavitands leads to not-well-packed layers, which are not able to efficiently passivate the Si(100) surface. By contrast, monolayers obtained from cavitand/1-octene mixtures consist of well-packed layers since they prevent silicon oxidation after aging. AFM measurements showed that these monolayers have a structured topography, with objects protruding from the Si(100) surface with average heights compatible with the expected ones for cavitand molecules.

  9. Ultraclean Si/Si interface formation by surface preparation and direct bonding in ultrahigh vacuum

    DEFF Research Database (Denmark)

    Hermansson, Karin; Grey, Francois; Bengtsson, Stefan

    1998-01-01

    Silicon surfaces have been cleaned and bonded in ultrahigh vacuum, at a pressure in the 10(-10) Torr range. The bonded interfaces show extremely low contamination levels as measured by secondary ion mass spectroscopy. Nevertheless, a potential barrier could be detected at the interface by spreading...

  10. Interaction of Se and GaSe with Si(111)

    International Nuclear Information System (INIS)

    Meng, Shuang; Schroeder, B. R.; Olmstead, Marjorie A.

    2000-01-01

    Deposition of Se and GaSe on Si(111)7x7 surfaces was studied with low-energy electron diffraction, x-ray photoelectron spectroscopy, and x-ray photoelectron diffraction to probe initial nucleation and interface structure for GaSe/Si(111) heteroepitaxy. Room-temperature deposition of Se on Si(111)7x7 results in an amorphous film. Subsequent annealing leads to Se evaporation without ordering or interdiffusion. Se deposition at 450 degree sign C saturates at submonolayer coverage with no diffusion of Se into the substrate. There is no clear evidence of ordered sites for the Se. Growth of GaSe on Si(111)7x7 above 500 degree sign C results in a pseudomorphic bilayer, with Si-Ga-Se bonding. Additional GaSe does not stick to the bilayer above 525 degree sign C. The resulting Se lone pair at the surface leads to an ideally passivated surface similar to As/Si(111). This stable surface is similar to the layer termination in bulk GaSe. The single domain bilayer is oriented with the Ga-Se bond parallel to the substrate Si-Si bond. (c) 2000 The American Physical Society

  11. Wafer bonding applications and technology

    CERN Document Server

    Gösele, Ulrich

    2004-01-01

    During the past decade direct wafer bonding has developed into a mature materials integration technology. This book presents state-of-the-art reviews of the most important applications of wafer bonding written by experts from industry and academia. The topics include bonding-based fabrication methods of silicon-on-insulator, photonic crystals, VCSELs, SiGe-based FETs, MEMS together with hybrid integration and laser lift-off. The non-specialist will learn about the basics of wafer bonding and its various application areas, while the researcher in the field will find up-to-date information about this fast-moving area, including relevant patent information.

  12. Si-O compound formation by oxygen ion implantation into silicon

    International Nuclear Information System (INIS)

    Hensel, E.; Wollschlaeger, K.; Kreissig, U.; Skorupa, W.; Schulze, D.; Finster, J.

    1985-01-01

    High dose oxygen ion implantation into silicon at 30 keV was performed to produce understoichiometric and stoichiometric surface oxide layers of approx. 160 nm thickness. The oxygen depth profile and oxide stoichiometry was determined by RBS and XPS. Si-O compound formation was found by IR spectroscopy and XPS in the unannealed samples as well as after target heating, furnace or flash lamp annealing. As implanted understoichiometric layers consist of random bonding like SiOsub(x) (O 2 after annealing. Unannealed stoichiometric layers are bond strained SiO 2 . The activation energies of demixing and of the annealing of bond strains are determined to 0.19 and 0.13 eV, respectively. The removing of bond strains occurs at temperatures >= 800 C in a time shorter than 1 s. The SiO 2 /Si transition region of unannealed stoichiometric layers consists of SiOsub(x) with an extent of about 10 nm. After annealing this extent diminishes to 0.8 to 1 nm in consequence of oxidation by excess oxygen from the overstoichiometric oxide region. This thickness is comparable with that of thermal oxide. (author)

  13. Effects of 6 MeV electron irradiation on the electrical properties and device parameters of Al/Al2O3/TiO2/n-Si MOS capacitors

    International Nuclear Information System (INIS)

    Laha, P.; Banerjee, I.; Barhai, P.K.; Das, A.K.; Bhoraskar, V.N.; Mahapatra, S.K.

    2012-01-01

    Highlights: ► The electron irradiation effects make variation in the device parameters. ► The device parameters changes due to percentage of defects and charge trapping. ► Leakage current of Al/Al 2 O 3 /TiO 2 /n-Si changes due to interface dangling bonds. ► The leakage current mechanism of MOS structures is due to Poole–Frenkel effect. - Abstract: The effects of 6 MeV electron irradiation on the electrical properties and device parameter characteristics of Al/Al 2 O 3 /TiO 2 /n-Si metal–oxide–semiconductor capacitors have been studied. Twelve Al/Al 2 O 3 /TiO 2 /n-Si MOS capacitors were fabricated using r.f. magnetron sputtering and divided into four groups. The first group was not irradiated and treated as virgin. The rest were irradiated with 6 MeV electrons at doses 10, 20, and 30 kGy, maintaining the dose rate at ∼1 kGy/min. Variations in crystallinity of the virgin and irradiated capacitors were studied using grazing incident X-ray diffraction. The thickness and in-depth elemental distributions of individual layers were determined using secondary ion mass apectrometry. Capacitance–voltage, conductance–voltage and leakage current–voltage characteristics of the virgin and irradiated samples were studied. The device parameters (flat band voltage, surface charge density and interface trap density of the virgin and irradiated structures) were determined. The electrical properties of the capacitors were investigated and the Poole–Frenkel coefficient of the capacitors was determined from leakage current measurements. The leakage current mechanism has been explained.

  14. Effect of different parameters on machining of SiC/SiC composites via pico-second laser

    Energy Technology Data Exchange (ETDEWEB)

    Li, Weinan; Zhang, Ruoheng [State Key Laboratory of Transient Optics and Photonics, Xi’an Institute of Optics and Precision Mechanics, Chinese Academy of Sciences, Xi’an, Shaanxi 10068 (China); Liu, Yongsheng, E-mail: yongshengliu@nwpu.edu.cn [Science and technology on Thermostructure Composite Materials Laboratory, Northwestern Polytechnical University, Xi’an, Shaanxi 710072 (China); Wang, Chunhui; Wang, Jing [Science and technology on Thermostructure Composite Materials Laboratory, Northwestern Polytechnical University, Xi’an, Shaanxi 710072 (China); Yang, Xiaojun [State Key Laboratory of Transient Optics and Photonics, Xi’an Institute of Optics and Precision Mechanics, Chinese Academy of Sciences, Xi’an, Shaanxi 10068 (China); Cheng, Laifei [Science and technology on Thermostructure Composite Materials Laboratory, Northwestern Polytechnical University, Xi’an, Shaanxi 710072 (China)

    2016-02-28

    Graphical abstract: - Highlights: • The highlights of the manuscript include the following two aspects. • First, we found that the different machining modes (helical line scanning and single ring line scanning) and processing power of machining have remarkable effect on the surface morphology of the machined area, such as the shape, depth and the formation of different surface structures. • Secondly, we investigated that the debris consisted of C, Si and O was observed on the machined surface. • Some of the Si–C bonds of the SiC matrix and fibers would be transformed into Si–O bonds after machined, depending on the processing power. - Abstract: Pico-second laser plays an important role in modern machining technology, especially in machining high hardness materials. In this article, pico-second laser was utilized for irradiation on SiC/SiC composites, and effects of different processing parameters including the machining modes and laser power were discussed in detail. The results indicated that the machining modes and laser power had great effect on machining of SiC/SiC composites. Different types of surface morphology and structure were observed under helical line scanning and single ring line scanning, and the analysis of their formulation was discussed in detail. It was believed that the machining modes would be responsible to the different shapes of machining results at the same parameters. The processing power shall also influence the surface morphology and quality of machining results. In micro-hole drilling process, large amount of debris and fragments were observed within the micro-holes, and XPS analysis showed that there existed Si–O bonds and Si–C bonds, indicating that the oxidation during processing was incomplete. Other surface morphology, such as pores and pits were discussed as well.

  15. Role of interatomic bonding in the mechanical anisotropy and interlayer cohesion of CSH crystals

    Energy Technology Data Exchange (ETDEWEB)

    Dharmawardhana, C.C. [Department of Physics and Astronomy, University of Missouri—Kansas City, Kansas City, MO 64110 (United States); Misra, A. [Department of Civil, Environmental, and Architectural Engineering, University of Kansas, Lawrence, KS 66045 (United States); Aryal, S.; Rulis, P. [Department of Physics and Astronomy, University of Missouri—Kansas City, Kansas City, MO 64110 (United States); Ching, W.Y., E-mail: ccdxz8@mail.umkc.edu [Department of Physics and Astronomy, University of Missouri—Kansas City, Kansas City, MO 64110 (United States)

    2013-10-15

    Atomic scale properties of calcium silicate hydrate (CSH), the main binding phase of hardened Portland cement, are not well understood. Over a century of intense research has identified almost 50 different crystalline CSH minerals which are mainly categorized by their Ca/Si ratio. The electronic structure and interatomic bonding in four major CSH crystalline phases with structures close to those found in hardened cement are investigated via ab initio methods. Our result reveals the critical role of hydrogen bonding and importance of specifying precise locations for water molecules. Quantitative analysis of contributions from different bond types to the overall cohesion shows that while the Si-O covalent bonds dominate, the hydrogen bonding and Ca-O bonding are also very significant. Calculated results reveal the correlation between bond topology and interlayer cohesion. The overall bond order density (BOD) is found to be a more critical measure than the Ca/Si ratio in classifying different CSH crystals.

  16. Interracial Structure and Formation Mechanism of Ultrasonic-assisted Brazed Joint of SiC Ceramics with Al-12Si Filler Metals in Air

    Institute of Scientific and Technical Information of China (English)

    Xiaoguang Chen; Ruishan Xie; Zhiwei Lai; Lei Liu; Jiuchun Yan; Guisheng Zou

    2017-01-01

    Ultrasonic-assisted brazing of SiC ceramics was performed by filling with an Al--12Si alloy at a low temperature of 620 ℃ in air.The interfacial characteristics and formation mechanism were investigated.The joint shear strength reached 84-94 MPa using the ultrasonic time of 2-16 s.The fracture morphology showed that the fracture path initiated and propagated in the joint alloy.The thin film of amorphous SiO2 that formed on the SiC surface was non-uniformly decomposed and diffused into the liquid Al-12Si alloy under the cavitation erosion effect of ultrasound.Abnormal isolated blocks of Al2SiO5 compounds formed at the interface between Al--12Si and a thicker SiO2 layer formed during the thermal oxidation treatment of the SiC ceramic.The SiO2 layer on the SiC ceramic did not hinder or impair the wetting and bonding process,and a stronger bond could form between Al-12Si and SiO2 or SiC in ultrasonicassisted brazing.

  17. Hydrogen release at metal-oxide interfaces: A first principle study of hydrogenated Al/SiO{sub 2} interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Huang, Jianqiu, E-mail: jianqiu@vt.edu [Department of Mechanical Engineering, Virginia Tech, Goodwin Hall, 635 Prices Fork Road - MC 0238, Blacksburg, VA 24061 (United States); Tea, Eric; Li, Guanchen [Department of Mechanical Engineering, Virginia Tech, Goodwin Hall, 635 Prices Fork Road - MC 0238, Blacksburg, VA 24061 (United States); Hin, Celine [Department of Mechanical Engineering, Virginia Tech, Goodwin Hall, 635 Prices Fork Road - MC 0238, Blacksburg, VA 24061 (United States); Department of Material Science and Engineering, Virginia Tech, Goodwin Hall, 635 Prices Fork Road-MC 0238, Blacksburg, VA 24061 (United States)

    2017-06-01

    Highlights: • Hydrogen release process at the Al/SiO{sub 2} metal-oxide interface has been investigated. • A mathematical model that estimates the hydrogen release potential has been proposed. • Al atoms, Al−O bonds, and Si−Al bonds are the major hydrogen traps at the Al/SiO{sub 2} interface. • Hydrogen atoms are primarily release from Al−H and O−H bonds at the Al/SiO{sub 2} metal-oxide interface. - Abstract: The Anode Hydrogen Release (AHR) mechanism at interfaces is responsible for the generation of defects, that traps charge carriers and can induce dielectric breakdown in Metal-Oxide-Semiconductor Field Effect Transistors. The AHR has been extensively studied at Si/SiO{sub 2} interfaces but its characteristics at metal-silica interfaces remain unclear. In this study, we performed Density Functional Theory (DFT) calculations to study the hydrogen release mechanism at the typical Al/SiO{sub 2} metal-oxide interface. We found that interstitial hydrogen atoms can break interfacial Al−Si bonds, passivating a Si sp{sup 3} orbital. Interstitial hydrogen atoms can also break interfacial Al−O bonds, or be adsorbed at the interface on aluminum, forming stable Al−H−Al bridges. We showed that hydrogenated O−H, Si−H and Al−H bonds at the Al/SiO{sub 2} interfaces are polarized. The resulting bond dipole weakens the O−H and Si−H bonds, but strengthens the Al−H bond under the application of a positive bias at the metal gate. Our calculations indicate that Al−H bonds and O−H bonds are more important than Si−H bonds for the hydrogen release process.

  18. On formation of silicon nanocrystals under annealing SiO2 layers implanted with Si ions

    International Nuclear Information System (INIS)

    Kachurin, G.A.; Yanovskaya, S.G.; Volodin, V.A.; Kesler, V.G.; Lejer, A.F.; Ruault, M.-O.

    2002-01-01

    Raman scattering, X-ray photoelectron spectroscopy, and photoluminescence have been used to study the formation of silicon nanocrystals in SiO 2 implanted with Si ions. Si clusters have been formed at once in the postimplanted layers, providing the excessive Si concentration more ∼ 3 at. %. Si segregation with Si-Si 4 bonds formation is enhanced as following annealing temperature increase, however, the Raman scattering by Si clusters diminishes. The effect is explained by a transformation of the chain-like Si clusters into compact phase nondimensional structures. Segregation of Si nanoprecipitates had ended about 1000 deg C, but the strong photoluminescence typical for Si nanocrystals manifested itself only after 1100 deg C [ru

  19. Plasma-sprayed CaTiSiO5 ceramic coating on Ti-6Al-4V with excellent bonding strength, stability and cellular bioactivity

    Science.gov (United States)

    Wu, Chengtie; Ramaswamy, Yogambha; Liu, Xuanyong; Wang, Guocheng; Zreiqat, Hala

    2008-01-01

    Novel Ca-Si-Ti-based sphene (CaTiSiO5) ceramics possess excellent chemical stability and cytocompatibility. The aim of this study was to prepare sphene coating on titanium alloy (Ti-6Al-4V) for orthopaedic applications using the plasma spray method. The phase composition, surface and interface microstructure, coating thickness, surface roughness and bonding strength of the plasma-sprayed sphene coating were analysed using X-ray diffraction, scanning electron microscopy, atomic force microscopy and the standard mechanical testing of the American Society for Testing and Materials, respectively. The results indicated that sphene coating was obtained with a uniform and dense microstructure at the interface of the Ti-6Al-4V surface and the thickness and surface roughness of the coating were approximately 150 and 10 μm, respectively. Plasma-sprayed sphene coating on Ti-6Al-4V possessed a significantly improved bonding strength and chemical stability compared with plasma-sprayed hydroxyapatite (HAp) coating. Plasma-sprayed sphene coating supported human osteoblast-like cell (HOB) attachment and significantly enhanced HOB proliferation and differentiation compared with plasma-sprayed HAp coating and uncoated Ti-6Al-4V. Taken together, plasma-sprayed sphene coating on Ti-6Al-4V possessed excellent bonding strength, chemical stability and cellular bioactivity, indicating its potential application for orthopaedic implants. PMID:18664431

  20. Sintering Behavior of Spark Plasma Sintered SiC with Si-SiC Composite Nanoparticles Prepared by Thermal DC Plasma Process

    Science.gov (United States)

    Yu, Yeon-Tae; Naik, Gautam Kumar; Lim, Young-Bin; Yoon, Jeong-Mo

    2017-11-01

    The Si-coated SiC (Si-SiC) composite nanoparticle was prepared by non-transferred arc thermal plasma processing of solid-state synthesized SiC powder and was used as a sintering additive for SiC ceramic formation. Sintered SiC pellet was prepared by spark plasma sintering (SPS) process, and the effect of nano-sized Si-SiC composite particles on the sintering behavior of micron-sized SiC powder was investigated. The mixing ratio of Si-SiC composite nanoparticle to micron-sized SiC was optimized to 10 wt%. Vicker's hardness and relative density was increased with increasing sintering temperature and holding time. The relative density and Vicker's hardness was further increased by reaction bonding using additional activated carbon to the mixture of micron-sized SiC and nano-sized Si-SiC. The maximum relative density (97.1%) and Vicker's hardness (31.4 GPa) were recorded at 1800 °C sintering temperature for 1 min holding time, when 0.2 wt% additional activated carbon was added to the mixture of SiC/Si-SiC.

  1. High-Throughput Multiple Dies-to-Wafer Bonding Technology and III/V-on-Si Hybrid Lasers for Heterogeneous Integration of Optoelectronic Integrated Circuits

    Directory of Open Access Journals (Sweden)

    Xianshu eLuo

    2015-04-01

    Full Text Available Integrated optical light source on silicon is one of the key building blocks for optical interconnect technology. Great research efforts have been devoting worldwide to explore various approaches to integrate optical light source onto the silicon substrate. The achievements so far include the successful demonstration of III/V-on-Si hybrid lasers through III/V-gain material to silicon wafer bonding technology. However, for potential large-scale integration, leveraging on mature silicon complementary metal oxide semiconductor (CMOS fabrication technology and infrastructure, more effective bonding scheme with high bonding yield is in great demand considering manufacturing needs. In this paper, we propose and demonstrate a high-throughput multiple dies-to-wafer (D2W bonding technology which is then applied for the demonstration of hybrid silicon lasers. By temporarily bonding III/V dies to a handle silicon wafer for simultaneous batch processing, it is expected to bond unlimited III/V dies to silicon device wafer with high yield. As proof-of-concept, more than 100 III/V dies bonding to 200 mm silicon wafer is demonstrated. The high performance of the bonding interface is examined with various characterization techniques. Repeatable demonstrations of 16-III/V-die bonding to pre-patterned 200 mm silicon wafers have been performed for various hybrid silicon lasers, in which device library including Fabry-Perot (FP laser, lateral-coupled distributed feedback (LC-DFB laser with side wall grating, and mode-locked laser (MLL. From these results, the presented multiple D2W bonding technology can be a key enabler towards the large-scale heterogeneous integration of optoelectronic integrated circuits (H-OEIC.

  2. Substituent Effects on the Stability of Thallium and Phosphorus Triple Bonds: A Density Functional Study.

    Science.gov (United States)

    Lu, Jia-Syun; Yang, Ming-Chung; Su, Ming-Der

    2017-07-05

    Three computational methods (M06-2X/Def2-TZVP, B3PW91/Def2-TZVP and B3LYP/LANL2DZ+dp) were used to study the effect of substitution on the potential energy surfaces of RTl≡PR (R = F, OH, H, CH₃, SiH₃, SiMe(Si t Bu₃)₂, Si i PrDis₂, Tbt (=C₆H₂-2,4,6-(CH(SiMe₃)₂)₃), and Ar* (=C₆H₃-2,6-(C₆H₂-2, 4,6- i -Pr₃)₂)). The theoretical results show that these triply bonded RTl≡PR compounds have a preference for a bent geometry (i.e., ∠R⎼Tl⎼P ≈ 180° and ∠Tl⎼P⎼R ≈ 120°). Two valence bond models are used to interpret the bonding character of the Tl≡P triple bond. One is model [I], which is best described as TlP. This interprets the bonding conditions for RTl≡PR molecules that feature small ligands. The other is model [II], which is best represented as TlP. This explains the bonding character of RTl≡PR molecules that feature large substituents. Irrespective of the types of substituents used for the RTl≡PR species, the theoretical investigations (based on the natural bond orbital, the natural resonance theory, and the charge decomposition analysis) demonstrate that their Tl≡P triple bonds are very weak. However, the theoretical results predict that only bulkier substituents greatly stabilize the triply bonded RTl≡PR species, from the kinetic viewpoint.

  3. Electro-physical properties of a Si-based MIS structure with a low-k SiOC(-H) film

    Energy Technology Data Exchange (ETDEWEB)

    Zakirov, Anvar Sagatovich; Navamathavan, Rangaswamy; Kim, Seung Hyun; Jang, Yong Jun; Jung, An Soo; Choi, Chi Kyu [Cheju National University, Jeju (Korea, Republic of)

    2006-09-15

    SiOC(-H) films with low dielectric constants have been prepared by using plasma enhanced chemical vapor deposition with a mixture of methyltriethoxysilane and oxygen precursors. The C-V characteristics of the structures, Al/SiOC(-H)/p-Si(100), were studied in the forward and the reverse directions by applying a polarizing potential. We found that the ratio of the maximum to the minimum capacitance (C{sub ma}x{sub /}C{sub min}) depended on the [MTES/(MTES+O{sub 2})] flow rate ratio. Annealed samples exhibited even greater reductions of the maximum capacitance and the dielectric constant of the SiOC(-H) samples. After annealing at 400 .deg. C, the measurement in the reverse direction revealed an interesting behavior in the form of strongly pronounced 'steps'. The bonds between Si-O and the -CH{sub 3} group reduced the surface charge density, and the distribution of the surface charge density depended on [MTES/(MTES+O{sub 2})] flow rate ratio and the annealing temperature because the fixed positive (Si-CH{sub 3}){sup +} and negative (Si-O){sup -} changed the configuration at the SiOC(-H)/p-Si(100) interface. The SiOC(-H) film had donor (O{sub 2}) and acceptor (Si-CH{sub 3} -groups) levels, and the electronic process at the SiOC(-H)/p-Si(100) interface was defined by the (Si-CH{sub 3}){sup +} and the (Si-O){sup -} bonds.

  4. Density functional study of the bonding in small silicon clusters

    International Nuclear Information System (INIS)

    Fournier, R.; Sinnott, S.B.; DePristo, A.E.

    1992-01-01

    We report the ground electronic state, equilibrium geometry, vibrational frequencies, and binding energy for various isomers of Si n (n = 2--8) obtained with the linear combination of atomic orbitals-density functional method. We used both a local density approximation approach and one with gradient corrections. Our local density approximation results concerning the relative stability of electronic states and isomers are in agreement with Hartree--Fock and Moller--Plesset (MP2) calculations [K. Raghavachari and C. M. Rohlfing, J. Chem. Phys. 89, 2219 (1988)]. The binding energies calculated with the gradient corrected functional are in good agreement with experiment (Si 2 and Si 3 ) and with the best theoretical estimates. Our analysis of the bonding reveals two limiting modes of bonding and classes of silicon clusters. One class of clusters is characterized by relatively large s atomic populations and a large number of weak bonds, while the other class of clusters is characterized by relatively small s atomic populations and a small number of strong bonds

  5. Inspecting the microstructure of electrically active defects at the Ge/GeOx interface

    Science.gov (United States)

    Fanciulli, Marco; Baldovino, Silvia; Molle, Alessandro

    2012-02-01

    High mobility substrates are important key elements in the development of advanced devices targeting a vast range of functionalities. Among them, Ge showed promising properties promoting it as valid candidate to replace Si in CMOS technology. However, the electrical quality of the Ge/oxide interface is still a problematic issue, in particular for the observed inversion of the n-type Ge surface, attributed to the presence of dangling bonds inducing a severe band bending [1]. In this scenario, the identification of electrically active defects present at the Ge/oxide interface and the capability to passivate or anneal them becomes a mandatory issue aiming at an electrically optimized interface. We report on the application of highly sensitive electrically detected magnetic resonance (EDMR) techniques in the investigation of defects at the interface between Ge and GeO2 (or GeOx), including Ge dangling bonds and defects in the oxide [2]. In particular we will investigate how different surface orientations, e.g. the (001) against the (111) Ge surface, impacts the microstructure of the interface defects. [1] P. Tsipas and A. Dimoulas, Appl. Phys. Lett. 94, 012114 (2009) [2] S. Baldovino, A. Molle, and M. Fanciulli, Appl. Phys. Lett. 96, 222110 (2010)

  6. Irradiation effects of 6 MeV electron on electrical properties of Al/Al2O3/n-Si MOS capacitors

    International Nuclear Information System (INIS)

    Laha, P.; Banerjee, I.; Bajaj, A.; Chakraborty, P.; Barhai, P.K.; Dahiwale, S.S.; Das, A.K.; Bhoraskar, V.N.; Kim, D.; Mahapatra, S.K.

    2012-01-01

    The influence of 6 MeV electron irradiation on the electrical properties of Al/Al 2 O 3 /n-Si metal–oxide–semiconductor (MOS) capacitors has been investigated. Using rf magnetron sputtering deposition technique, Al/Al 2 O 3 /n-Si MOS capacitors were fabricated and such twelve capacitors were divided into four groups. The first group of MOS capacitors was not irradiated with 6 MeV electrons and treated as virgin. The second group, third group and fourth group of MOS capacitors were irradiated with 6 MeV electrons at 10 kGy, 20 kGy, and 30 kGy doses, respectively, keeping the dose rate ∼1 kGy/min. The variations in crystallinity of the virgin and irradiated MOS capacitors have been compared from GIXRD (Grazing Incidence X-ray Diffraction) spectra. Thickness and in-depth elemental distributions of individual layers were performed using Secondary Ion Mass Spectrometry (SIMS). The device parameters like flat band voltage (V FB ) and interface trap density (D it ) of virgin and irradiated MOS capacitors have been calculated from C vs V and G/ω vs V curve, respectively. The electrical properties of the capacitors were investigated from the tan δ vs V graph. The device parameters were estimated using C–V and G/ω–V measurements. Poole–Frenkel coefficient (β PF ) of the MOS capacitors was determined from leakage current (I)–voltage (V) measurement. The leakage current mechanism was proposed from the β PF value. - Highlights: ► The electron irradiation effects make variation in the device parameters. ► The device parameters changes due to percentage of defects and charge trapping. ► Leakage current of Al/Al 2 O 3 /n-Si changes due to interface dangling bonds. ► The leakage current mechanism of MOS structures is due to Poole-Frenkel effect.

  7. Microstructural development in NiAl/Ni-Si-B/Ni transient liquid phase bonds

    International Nuclear Information System (INIS)

    Gale, W.F.; Orel, S.V.

    1996-01-01

    A transmission electron microscopy (TEM) based investigation of microstructural development during transient liquid phase bonding of near-stoichiometric NiAl to commercial purity nickel is presented in this article. The work described employed Ni-4.5 wt pct Si-3.2 wt pct B (BNi-3) melt-spun interlayers. The precipitation of both Ni-Al based phases and borides within the joint and adjacent substrate regions is discussed. The article considers martensite formation (within the NiAl substrate) and the precipitation of L1 2 type phases (both within the joint and at the interface with the NiAl substrate). The relative roles of the two substrate materials (NiAl and Ni) in the isothermal resolidification process are identified. The preferential formation of Ni 3 B boride phases in the Ni substrate near the original location of the Ni substrate-joint interface is discussed and contrasted with the absence of similar events in the NiAl substrate

  8. Al-Si/B{sub 4}C composite coatings on Al-Si substrate by plasma spray technique

    Energy Technology Data Exchange (ETDEWEB)

    Sarikaya, Ozkan [Sakarya University, Faculty of Engineering, Department of Mechanical Engineering, Esentepe Campus, Sakarya 54187 (Turkey); Anik, Selahaddin [Sakarya University, Faculty of Engineering, Department of Mechanical Engineering, Esentepe Campus, Sakarya 54187 (Turkey); Aslanlar, Salim [Sakarya University, Faculty of Technical Education, Department of Mechanical Engineering, Esentepe Campus, Sakarya 54187 (Turkey); Cem Okumus, S. [Sakarya University, Faculty of Engineering, Department of Metallurgical and Materials Engineering, Esentepe Campus, Sakarya 54187 (Turkey); Celik, Erdal [Dokuz Eylul University, Engineering Faculty, Department of Metallurgical and Materials Engineering, Buca, Izmir 35160 (Turkey)]. E-mail: erdal.celik@deu.edu.tr

    2007-07-01

    Plasma-sprayed coatings of Al-Si/B{sub 4}C have been prepared on Al-Si piston alloys for diesel engine motors. The Al-Si/B{sub 4}C composite powders including 5-25 wt% B{sub 4}C were prepared by mixing and ball-milling processes. These powders were deposited on Al-Si substrate using an atmospheric plasma spray technique. The coatings have been characterised with respect to phase composition, microstructure, microhardness, bond strength and thermal expansion. It was found that Al, Si, B{sub 4}C and Al{sub 2}O{sub 3} phases were determined in the coatings with approximately 600 {mu}m thick by using X-ray diffraction analysis. Scanning electron microscope observation revealed that boron carbide particles were uniformly distributed in composite coatings and B{sub 4}C particles were fully wetted by Al-Si alloy. Also, no reaction products were observed in Al-Si/B{sub 4}C composite coatings. It was found that surface roughness, porosity, bond strength and thermal expansion coefficient of composite coatings decreased with increasing fraction of the boron carbide particle. It was demonstrated that the higher the B{sub 4}C content, the higher the hardness of coatings because the hardness of B{sub 4}C is higher than that of Al-Si.

  9. Material parameters in a thick hydrogenated amorphous silicon detector and their effect on signal collection

    International Nuclear Information System (INIS)

    Qureshi, S.; Perez-Mendez, V.; Kaplan, S.N.; Fujieda, I.; Cho, G.; Street, R.A.

    1989-04-01

    Transient photoconductivity and ESR measurements were done to relate the ionized dangling bond density of thick hydrogenated amorphous silicon (a-Si:H) detectors. We found that only a fraction (/approximately/30--35%) of the total defect density as measured by ESR is ionized when the detector is biased into deep depletion. The measurements on annealed samples also show that this fraction is about 0.3. An explanation based on the shift of the Fermi energy is given. The measurements show that the time dependence of relaxation is a stretched exponential. 8 refs., 4 figs., 1 tab

  10. Surface Reconstruction-Induced Coincidence Lattice Formation Between Two-Dimensionally Bonded Materials and a Three-Dimensionally Bonded Substrate

    NARCIS (Netherlands)

    Boschker, Jos E.; Momand, Jamo; Bragaglia, Valeria; Wang, Ruining; Perumal, Karthick; Giussani, Alessandro; Kooi, Bart J.; Riechert, Henning; Calarco, Raffaella

    Sb2Te3 films are used for studying the epitaxial registry between two-dimensionally bonded (2D) materials and three-dimensional bonded (3D) substrates. In contrast to the growth of 3D materials, it is found that the formation of coincidence lattices between Sb2Te3 and Si(111) depends on the geometry

  11. Oxidation of monovacancies in graphene by oxygen molecules

    KAUST Repository

    Kaloni, Thaneshwor P.; Cheng, Yingchun; Faccio, R.; Schwingenschlö gl, Udo

    2011-01-01

    We study the oxidation of monovacancies in graphene by oxygen molecules using first principles calculations. In particular, we address the local magnetic moments which develop at monovacancies and show that they remain intact when a molecule is adsorbed such that the dangling carbon bonds are not fully saturated. However, the lowest energy configuration does not maintain dangling bonds and is found to be semiconducting. Our data can explain the experimentally observed behavior of graphene under exposure to an oxygen plasma.

  12. Oxidation of monovacancies in graphene by oxygen molecules

    KAUST Repository

    Kaloni, Thaneshwor P.

    2011-10-14

    We study the oxidation of monovacancies in graphene by oxygen molecules using first principles calculations. In particular, we address the local magnetic moments which develop at monovacancies and show that they remain intact when a molecule is adsorbed such that the dangling carbon bonds are not fully saturated. However, the lowest energy configuration does not maintain dangling bonds and is found to be semiconducting. Our data can explain the experimentally observed behavior of graphene under exposure to an oxygen plasma.

  13. Sintering Behavior of Spark Plasma Sintered SiC with Si-SiC Composite Nanoparticles Prepared by Thermal DC Plasma Process.

    Science.gov (United States)

    Yu, Yeon-Tae; Naik, Gautam Kumar; Lim, Young-Bin; Yoon, Jeong-Mo

    2017-11-25

    The Si-coated SiC (Si-SiC) composite nanoparticle was prepared by non-transferred arc thermal plasma processing of solid-state synthesized SiC powder and was used as a sintering additive for SiC ceramic formation. Sintered SiC pellet was prepared by spark plasma sintering (SPS) process, and the effect of nano-sized Si-SiC composite particles on the sintering behavior of micron-sized SiC powder was investigated. The mixing ratio of Si-SiC composite nanoparticle to micron-sized SiC was optimized to 10 wt%. Vicker's hardness and relative density was increased with increasing sintering temperature and holding time. The relative density and Vicker's hardness was further increased by reaction bonding using additional activated carbon to the mixture of micron-sized SiC and nano-sized Si-SiC. The maximum relative density (97.1%) and Vicker's hardness (31.4 GPa) were recorded at 1800 °C sintering temperature for 1 min holding time, when 0.2 wt% additional activated carbon was added to the mixture of SiC/Si-SiC.

  14. Spectroscopic and calorimetric investigation of short and intermediate-range structures and energetics of amorphous SiCO, SiCN, and SiBCN polymer-derived ceramics

    Science.gov (United States)

    Widgeon, Scarlett J.

    transport properties such as electrical conductivity and viscosity may show power-law dependence on composition near and above the percolation threshold of the SiOC network or that of the free-carbon phase. Si(B)CN PDCs with different carbon contents were synthesized by pyrolysis of poly(boro)silylcarbodiimides and poly(boro)silazane precursors and their structure and energetics were studied using multi-nuclear, one- and two- dimensional NMR spectroscopy and oxide melt solution calorimetry. The structure of the polysilylcarbodiimide-derived SiCN PDCs at lower carbon content and pyrolysis temperatures (800 oC) consists of amorphous nanodomains of sp2 carbon and silicon nitride with an interfacial bonding between N, C and Si atoms that is stabilized by the presence of hydrogen. The interfacial Si-C and N-C bonds are destroyed with concomitant hydrogen loss upon increasing the pyrolysis temperature to 1100 oC. Calorimetry results demonstrate that the mixed bonding in the interfacial regions play a key role in the thermodynamic stabilization of these PDCs. The size of the carbon domains increases with increasing carbon content until a continuous amorphous carbon matrix is formed with 55-60 wt % C. The polyborosilylcarbodiimide-derived SiBCN ceramics contain carbon and silicon nitride nanodomains with the BN domains being present predominantly at the interface. In contrast, the structure of the polyborosilazane-derived ceramics consists of significant amount of mixed bonding in the nearest-neighbor coordination environments of Si and B atoms leading to the formation of SiC xN4-x tetrahedral units and BCN2 triangular units. The interfacial region between the SiCN and C nanodomains is occupied by the BCN phase. These results demonstrate that the chemistry of the polymeric precursors exerts major influence on the microstructure and bonding in their derived ceramics.

  15. FY 1997 report on the study on the formation condition of hetero-structure of single-crystalline semiconductor thin films; 1997 nendo chosa hokokusho (tankessho no handotai usumaku hetero kozo no keisei joken ni kansuru kenkyu)

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1998-03-01

    Since ion implantation causes material degradation by formation of crystalline defects, and hydrogen embrittlement deteriorates material strength, reduction of such defects has been positively studied. Study was made on a new active application of hydrogen separation into ion implantation defects. After H ion implantation of a proper depth into single-crystalline Si and SiC and successive annealing, single-crystalline films of sub-micron to several micron thick were obtained by hydrogen-induced delamination at the implantation depth due to hydrogen embrittlement in crystalline defects. The implantation depth is dependent on implantation energy. H atom forms (111) face defect through connection with dangling bond of crystalline defects. This crystal face defect forms a delamination plane through (100) face cleavage. This hydrogen embrittlement delamination by ion implantation is applicable to production of light-weight high-efficiency single-crystalline Si solar cells, and large single-crystalline SiC wafers as new resource saving process. 33 refs., 19 figs., 2 tabs.

  16. Manufacturing study of beryllium bonded structures

    International Nuclear Information System (INIS)

    Onozuka, M.; Hirai, S.; Kikuchi, K.; Oda, Y.; Shimizu, K.

    2004-01-01

    Manufacturing study has been conducted on Be-bonded structures employed in the first-wall panel of the blanket system for the ITER. For Be tiles bonded to the Cu-Cr-Zr alloy heat sink with stainless-steel cooling pipes, a one-axis hot press with two heating process has been used to bond the three materials. First, Cu-alloy and SS materials are bonded diffusively. Then, Be tiles are bonded to the pre-bonded structure under 20 MPa and at 560 degree C. An Al-Si base interlayer has been used to bond Be to the Cu-Alloy. Because of the limited heat processes using a conventional hot press, the manufacturing cost can be minimized. Using the above bonding techniques, a partial mockup of a blanket first-wall panel with 16 Be tiles (with 50 mm in size) has been successfully manufactured. (author)

  17. Binding of hydrocarbons and other extremely weak ligands to transition metal complexes that coordinate hydrogen: Investigation of cis-interactions and delocalized bonding involving sigma bonds

    International Nuclear Information System (INIS)

    Kubas, G.J.; Eckert, J.; Luo, X.L.

    1997-01-01

    This is the final report of a three-year Laboratory Directed Research and Development (LDRD) project at the Los Alamos National Laboratory (LANL). At the forefront of chemistry are efforts to catalytically transform the inert C-H bonds in alkanes to more useful products using metal compounds. The goal is to observe binding and cleavage of alkane C-H bonds on metals or to use related silane Si-H bonding as models, analogous to the discovery of hydrogen (H 2 ) binding to metals. Studies of these unique sigma complexes (M hor-ellipsis H-Y; Y double-bond H, Si, C) will aid in developing new catalysts or technologies relevant to DOE interest, e.g., new methods for tritium isotope separation. Several transition metals (Mo, W, Mn, and Pt) were found to reversibly bind and cleave H 2 , silanes, and halocarbons. The first metal-SiH 4 complexes, thus serving as a model for methane reactions. A second goal is to study the dynamics and energetics of H-Y bonds on metals by neutron scattering, and evidence for interactions between bound H-Y and nearby H atoms on metal complexes has been found

  18. Flash-lamp-crystallized polycrystalline silicon films with high hydrogen concentration formed from Cat-CVD a-Si films

    International Nuclear Information System (INIS)

    Ohdaira, Keisuke; Tomura, Naohito; Ishii, Shohei; Matsumura, Hideki

    2011-01-01

    We investigate residual forms of hydrogen (H) atoms such as bonding configuration in poly-crystalline silicon (poly-Si) films formed by the flash-lamp-induced crystallization of catalytic chemical vapor deposited (Cat-CVD) a-Si films. Raman spectroscopy reveals that at least part of H atoms in flash-lamp-crystallized (FLC) poly-Si films form Si-H 2 bonds as well as Si-H bonds with Si atoms even using Si-H-rich Cat-CVD a-Si films, which indicates the rearrangement of H atoms during crystallization. The peak desorption temperature during thermal desorption spectroscopy (TDS) is as high as 900 o C, similar to the reported value for bulk poly-Si.

  19. Raman and optical absorption spectroscopic investigation of Yb-Er codoped phosphate glasses containing SiO2

    Institute of Scientific and Technical Information of China (English)

    Youkuo Chen; Lei Wen; Lili Hu; Wei Chen; Y. Guyot; G. Boulon

    2009-01-01

    Yb-Er codoped Na2O-Al2O3-P2Os-xSiO2 glasses containing 0 鈥? 20 mol% SiO2 were prepared successfully. The addition of SiO2 to the phosphate glass not only lengthens the bond between P5+ and non-bridging oxygen but also reduces the number of P=O bond. In contrast with silicate glass in which there is only four-fold coordinated Si4+, most probably there coexist [SiO4] tetrahedron and [SiO6] octahedron in our glasses. Within the range of 0 鈥? 20 mol% SiO2 addition, the stimulated emission cross-section of Er3+ ion only decreases no more than 10%. The Judd-Ofelt intensity parameters of Er3+, 惟.2 does not change greatly, but 惟74 and 惟6 decrease obviously with increasing SiO2 addition, because the bond between Er + and O2- is more strongly covalently bonded.

  20. Fluorine-enhanced low-temperature wafer bonding of native-oxide covered Si wafers

    Science.gov (United States)

    Tong, Q.-Y.; Gan, Q.; Fountain, G.; Enquist, P.; Scholz, R.; Gösele, U.

    2004-10-01

    The bonding energy of bonded native-oxide-covered silicon wafers treated in the HNO3/H2O/HF or the HNO3/HF solution prior to room-temperature contact is significantly higher than bonded standard RCA1 cleaned wafer pairs after low-temperature annealing. The bonding energy reaches over 2000mJ/m2 after annealing at 100 °C. The very slight etching and fluorine in the chemically grown oxide are believed to be the main contributors to the enhanced bonding energy. Transmission-electron-microscopic images have shown that the chemically formed native oxide at bonding interface is embedded with many flake-like cavities. The cavities can absorb the by-products of the interfacial reactions that result in covalent bond formation at low temperatures allowing the strong bond to be retained.

  1. Silicate bonding properties: Investigation through thermal conductivity measurements

    Energy Technology Data Exchange (ETDEWEB)

    Lorenzini, M; Cesarini, E; Cagnoli, G; Campagna, E; Losurdo, G; Martelli, F; Piergiovanni, F; Vetrano, F [INFN, Istituto Nazionale di Fisica Nucleare, Sez. di Firenze, via G. Sansone 1, 50019 Sesto Fiorentino (Italy); Haughian, K; Hough, J; Martin, I; Reid, S; Rowan, S; Veggel, A A van, E-mail: lorenzini@fi.infn.i [SUPA, University of Glasgow, Department of Physics and Astronomy, Kelvin Building G12 8QQ Glasgow, Scotland (United Kingdom)

    2010-05-01

    A direct approach to reduce the thermal noise contribution to the sensitivity limit of a GW interferometric detector is the cryogenic cooling of the mirrors and mirrors suspensions. Future generations of detectors are foreseen to implement this solution. Silicon has been proposed as a candidate material, thanks to its very low intrinsic loss angle at low temperatures and due to its very high thermal conductivity, allowing the heat deposited in the mirrors by high power lasers to be efficiently extracted. To accomplish such a scheme, both mirror masses and suspension elements must be made of silicon, then bonded together forming a quasi-monolithic stage. Elements can be assembled using hydroxide-catalysis silicate bonding, as for silica monolithic joints. The effect of Si to Si bonding on suspension thermal conductance has therefore to be experimentally studied. A measurement of the effect of silicate bonding on thermal conductance carried out on 1 inch thick silicon bonded samples, from room temperature down to 77 K, is reported. In the explored temperature range, the silicate bonding does not seem to affect in a relevant way the sample conductance.

  2. Effect of nanotechnology in self-etch bonding systems on the shear bond strength of stainless steel orthodontic brackets

    OpenAIRE

    Hammad, Shaza M.; El-Wassefy, Noha; Maher, Ahmed; Fawakerji, Shafik M.

    2017-01-01

    ABSTRACT Objective: To evaluate the effect of silica dioxide (SiO2) nanofillers in different bonding systems on shear bond strength (SBS) and mode of failure of orthodontic brackets at two experimental times. Methods: Ninety-six intact premolars were divided into four groups: A) Conventional acid-etch and primer Transbond XT; B) Transbond Plus self-etch primer; and two self-etch bonding systems reinforced with silica dioxide nanofiller at different concentrations: C) Futurabond DC at 1%; D...

  3. ThSi_2 type ytterbium disilicide and its analogues YbT_xSi_2_-_x (T = Cr, Fe, Co)

    International Nuclear Information System (INIS)

    Peter, Sebastian C.; Kanatzidis, Mercouri G.

    2012-01-01

    YbSi_2 and the derivatives YbT_xSi_2_-_x (T = Cr, Fe, Co) crystallizing in the α-ThSi_2 structure type were obtained as single crystals from reactions run in liquid indium. All silicides were investigated by single-crystal X-ray diffraction, I4_1/amd space group and the lattice constants are: a = 3.9868(6) Aa and c = 13.541(3) Aa for YbSi_2, a = 4.0123(6) Aa and c = 13.542(3) Aa for YbCr_0_._2_7Si_1_._7_3, a = 4.0142(6) Aa and c = 13.830(3) Aa for YbCr_0_._7_1Si_1_._2_9, a = 4.0080(6) Aa and c = 13.751(3) Aa for YbFe_0_._3_4Si_1_._6_6, and a = 4.0036(6) Aa, c = 13.707(3) Aa for YbCo_0_._2_1Si_1_._7_9. YbSi_2 and YbT_xSi_2_-_x compounds are polar intermetallics with three-dimensional Si and M (T+Si) polyanion sub-networks, respectively, filled with ytterbium atoms. The degree of substitution of transition metal at the silicon site is signficant and leads to changes in the average bond lengths and bond angles substantially. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  4. Low-Cost High-Efficiency Solar Cells with Wafer Bonding and Plasmonic Technologies

    Science.gov (United States)

    Tanake, Katsuaki

    We fabricated a direct-bond interconnected multijunction solar cell, a two-terminal monolithic GaAs/InGaAs dual-junction cell, to demonstrate a proof-of-principle for the viability of direct wafer bonding for solar cell applications. The bonded interface is a metal-free n+GaAs/n +InP tunnel junction with highly conductive Ohmic contact suitable for solar cell applications overcoming the 4% lattice mismatch. The quantum efficiency spectrum for the bonded cell was quite similar to that for each of unbonded GaAs and InGaAs subcells. The bonded dual-junction cell open-circuit voltage was equal to the sum of the unbonded subcell open-circuit voltages, which indicates that the bonding process does not degrade the cell material quality since any generated crystal defects that act as recombination centers would reduce the open-circuit voltage. Also, the bonded interface has no significant carrier recombination rate to reduce the open circuit voltage. Engineered substrates consisting of thin films of InP on Si handle substrates (InP/Si substrates or epitaxial templates) have the potential to significantly reduce the cost and weight of compound semiconductor solar cells relative to those fabricated on bulk InP substrates. InGaAs solar cells on InP have superior performance to Ge cells at photon energies greater than 0.7 eV and the current record efficiency cell for 1 sun illumination was achieved using an InGaP/GaAs/InGaAs triple junction cell design with an InGaAs bottom cell. Thermophotovoltaic (TPV) cells from the InGaAsP-family of III-V materials grown epitaxially on InP substrates would also benefit from such an InP/Si substrate. Additionally, a proposed four-junction solar cell fabricated by joining subcells of InGaAs and InGaAsP grown on InP with subcells of GaAs and AlInGaP grown on GaAs through a wafer-bonded interconnect would enable the independent selection of the subcell band gaps from well developed materials grown on lattice matched substrates. Substitution of

  5. Controlled planar interface synthesis by ultrahigh vacuum diffusion bonding/deposition

    International Nuclear Information System (INIS)

    Kim, M. J.; Carpenter, R. W.; Cox, M. J.; Xu, J.

    2000-01-01

    An ultrahigh vacuum (UHV) diffusion bonding/deposition instrument was designed and constructed, which can produce homophase and heterophase planar interfaces from a wide array of materials. The interfaces are synthesized in situ by diffusion bonding of two substrates with or without various interfacial layers, at temperatures up to about 1500 degree sign C. Substrate surfaces can be heat treated, ion-beam sputter cleaned, and chemically characterized in situ by Auger electron spectroscopy prior to deposition and/or bonding. Bicrystals can be synthesized by bonding two single-crystal substrates at a specified orientation. Interfacial layers can be deposited by electron beam evaporation and/or sputter deposition in any layered or alloyed combination on the substrates before bonding. The instrument can accommodate cylindrical and/or wafer type specimens whose sizes are sufficient for fracture mechanical testing to measure interface bond strength. A variety of planar interfaces of metals, semiconductors, and ceramics were synthesized. Examples of bonded stainless steel/Ti/stainless steel, Si/Si, and sapphire/sapphire interfaces are presented. (c) 2000 Materials Research Society

  6. Density of states measurements in a p-i-n solar cell

    Energy Technology Data Exchange (ETDEWEB)

    Crandall, R.S.; Wang, Q. [National Renewable Energy Lab., Golden, CO (United States)

    1996-05-01

    The authors describe results of density of states (DOS) profiling in p-i-n solar-cell devices using drive-level capacitance (DLC) techniques. Near the p-i interface the defect density is high, decreasing rapidly into the interior, reaching low values in the central region of the cell, and rising rapidly again at the n-i interface. They show that the states in the central region are neutral dangling-bond defects, whereas those near the interfaces with the doped layers are charged dangling bonds.

  7. Excitation and deexcitation of the Si-H stretching mode in a Si:H with picosecond free electron laser pulses

    International Nuclear Information System (INIS)

    Xu, Z.; Fauchet, M.; Rella, C.W.

    1995-01-01

    Hydrogen in amorphous and crystalline silicon has been the topic of intense theoretical and experimental investigations for more than one decade. To better understand how the Si-H bonds interact with the Si matrix and how they can be broken, it would be useful to excite selectively these bonds and monitor the energy flow from the Si-H bonds into the bulk Si modes. One attractive way of exciting the Si-H modes selectively is with an infrared laser tuned to a Si-H vibrational mode. Unfortunately, up to now, this type of experiment had not been possible because of the lack of a laser producing intense, ultrashort pulses that are tunable in the mid infrared. In this presentation, we report the first measurement where a 1 picosecond long laser pulse was used to excite the Si-H stretching modes near 2000 cm -1 and another identical laser pulse was used to measure the deexcitation from that specific vibrational mode. The laser was the Stanford free electron laser generating ∼1 ps-long pulses, tunable in the 5 μm region and focussed to an intensity of ∼1 GW/cm 2 . The pump-probe measurements were performed in transmission at room temperature on several 2 μm thick a-Si:H films deposited on c-Si. Samples with predominant Si-H 1 modes, predominant Si-H n>1 modes and with a mixture of modes were prepared. The laser was tuned on resonance with either of these modes. Immediately after excitation, we observe a bleaching of the infrared absorption, which can be attributed to excitation of the Si-H mode. Beaching is expected since, as a result of anharmonicity, the detuning between the (E 3 - E 2 ) resonance and the (E 2 - E 1 ) resonance is larger than the laser bandwidth. Note that despite the anharmonicity, it should be possible to climb the vibrational ladder due to power broadening

  8. Infrared Spectra and Structures of SiH{sub 2}-(CH{sub 2}){sub 2} and CH{sub 2}=CH-SiH{sub 3} Intermediates Prepared in Reactions of Laser-ablated Silicon Atoms with Ethane

    Energy Technology Data Exchange (ETDEWEB)

    Cho, Han-Gook [Incheon National University, Incheon (Korea, Republic of); Andrews, Lester [University of Virginia, Charlottesville (United States)

    2016-03-15

    SiH{sub 2}-(CH{sub 2}){sub 2} and CH{sub 2}=CH-SiH{sub 3} were observed in the matrix IR spectra following reactions of laser-ablated Si atoms with ethane on the basis of correlation with computed frequencies. Evidently photon energy is required for the formation of the cyclic Si compound. These Si complexes are similar to the primary products in the previous studies of group 4 metals, in line with the previous results that s{sup 2}p{sup 2} and s{sup 2}d{sup 2} electronic configurations yield similar products. The relatively long C–C bond in the cyclic Si product reflects the structural strain, and the short C-Si and C-C bonds of CH{sub 3}CH=SiH{sub 2} and CH{sub 2}=CH-SiH{sub 3} show that they are true double bonds in line with the natural bond orders. Reactions of transition-metal atoms with small alkanes and halomethanes have been studied in a series of recent investigations. High oxidation-state products (methylidenes and methylidynes) along with insertion complexes were identified in the matrix spectra. It is interesting whether or not Si, a group 14 metalloid, undergoes similar reactions with larger hydrocarbons to provide higher oxidation-state compounds.

  9. Ternary silicides ScIr{sub 4}Si{sub 2} and RERh{sub 4}Si{sub 2} (RE = Sc, Y, Tb-Lu) and quaternary derivatives RERh{sub 4}Si{sub 2-x}Sn{sub x} (RE = Y, Nd, Sm, Gd-Lu) - structure, chemical bonding, and solid state NMR spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Vosswinkel, Daniel; Benndorf, Christopher; Poettgen, Rainer [Muenster Univ. (Germany). Inst. fuer Anorganische und Analytische Chemie; Eckert, Hellmut [Muenster Univ. (Germany). Inst. fuer Physikalische Chemie; Sao Paulo Univ., Sao Carlos (Brazil). Inst. of Physics; Matar, Samir F. [Bordeaux Univ., CNRS, ICMCB, UPR 9048, Pessac (France)

    2016-11-01

    The silicides ScIr{sub 4}Si{sub 2} and RERh{sub 4}Si{sub 2} (RE = Sc, Y, Tb-Lu) and silicide stannides RERh{sub 4}Si{sub 2-x}Sn{sub x}(RE = Y, Nd, Sm, Gd-Lu) were synthesized from the elements by arc-melting and subsequent annealing. The new compounds crystallize with the orthorhombic YRh{sub 4}Ge{sub 2} type structure, space group Pnma. They were characterized by X-ray powder patterns and several structures were refined from single crystal X-ray diffractometer data. The main structural motifs of this series of silicides are tricapped trigonal prisms formed by the transition metal and rare earth atoms. One of the two crystallographically independent silicon sites allows for formation of solid solutions with tin, exemplarily studied for ErRh{sub 4}Si{sub 2-x}Sn{sub x}. Electronic structure calculations reveal strong covalent Rh-Si bonding as the main stability factor. Multinuclear ({sup 29}Si, {sup 45}Sc, and {sup 89}Y) magic-angle spinning (MAS) NMR spectra of the structure representatives with diamagnetic rare-earth elements (Sc, Y, Lu) are found to be consistent with the crystallographic data and specifically confirm the selective substitution of Sn in the Si2 sites in the quaternary compounds YRh{sub 4}SiSn and LuRh{sub 4}SiSn.

  10. Thick amorphous silicon layers suitable for the realization of radiation detectors

    International Nuclear Information System (INIS)

    Hong, Wan-Shick; Drewery, J.S.; Jing, Tao; Lee, Hyong-Koo; Perez-Mendez, V.; Petrova-Koch, V.

    1995-04-01

    Thick silicon films with good electronic quality have been prepared by glow discharge of He-diluted SiH 4 at a substrate temperature ∼ 150 degree C and subsequent annealing at 160 degree C for about 100 hours. The stress in the films obtained this way decreased to ∼ 100 MPa compared to the 350 MPa in conventional a-Si:H. The post-annealing helped to reduce the ionized dangling bond density from 2.5 x 10 15 cm -3 to 7 x 10 14 cm -3 without changing the internal stress. IR spectroscopy and hydrogen effusion measurements implied the existence of microvoids and tiny crystallites in the material showing satisfactory electronic properties. P-I-N diodes for radiation detection applications have been realized out of the new material

  11. Formation of Si{sup 1+} in the early stages of the oxidation of the Si[001] 2 × 1 surface

    Energy Technology Data Exchange (ETDEWEB)

    Herrera-Gomez, Alberto, E-mail: aherrerag@cinvestav.mx [CINVESTAV-Unidad Queretaro, Queretaro 76230 (Mexico); Aguirre-Tostado, Francisco-Servando [Centro de Investigación en Materiales Avanzados, Monterrey, Nuevo Leon, 66600 (Mexico); Pianetta, Piero [SLAC National Accelerator Center, Menlo Park, California 94025 (United States)

    2016-03-15

    The early stages of the oxidation of the Si[001] 2 × 1 surface were studied with synchrotron radiation photoelectron spectroscopy. The analysis was based on the block approach, which is a refinement of spectra-subtraction that accounts for changes on the background signal and for band-bending shifts. By this method, it was possible to robustly show that the formation of Si{sup 1+} is due to oxygen bonding to the upper dimer atoms. Our results contrast with ab initio calculation, which indicates that the most favorable bonding site is the back-bond of the down-dimer.

  12. Mechanical behavior of SiCf/SiC composites with alternating PyC/SiC multilayer interphases

    International Nuclear Information System (INIS)

    Yu, Haijiao; Zhou, Xingui; Zhang, Wei; Peng, Huaxin; Zhang, Changrui

    2013-01-01

    Highlights: ► Superior combination of flexural strength and fracture toughness of the 3D SiC/SiC composite was achieved by interface tailoring. ► Resulted composite possesses a much higher flexural strength and fracture toughness than its counterparts in literatures. ► Mechanisms that PyC/SiC multilayer coatings improve the mechanical properties were illustrated. -- Abstract: In order to tailor the fiber–matrix interface of continuous silicon carbide fiber reinforced silicon carbide (SiC f /SiC) composites for improved fracture toughness, alternating pyrolytic carbon/silicon carbide (PyC/SiC) multilayer coatings were applied to the KD-I SiC fibers using chemical vapor deposition (CVD) method. Three dimensional (3D) KD-I SiC f /SiC composites reinforced by these coated fibers were fabricated using a precursor infiltration and pyrolysis (PIP) process. The interfacial characteristics were determined by the fiber push-out test and microstructural examination using scanning electron microscopy (SEM). The effect of interface coatings on composite mechanical properties was evaluated by single-edge notched beam (SENB) test and three-point bending test. The results indicate that the PyC/SiC multilayer coatings led to an optimum interfacial bonding between fibers and matrix and greatly improved the fracture toughness of the composites.

  13. Alkyl-terminated Si(111) surfaces: A high-resolution, core level photoelectron spectroscopy study

    Energy Technology Data Exchange (ETDEWEB)

    Terry, J.; Linford, M.R.; Wigren, C.; Cao, R.; Pianetta, P.; Chidsey, C.E. [Stanford University, Stanford, California 94309 (United States)

    1999-01-01

    The bonding of alkyl monolayers to Si(111) surfaces has been studied with high-resolution core level photoelectron spectroscopy (PES). Two very different wet-chemical methods have been used to prepare the alkyl monolayers: (i) Olefin insertion into the H{endash}Si bond of the H{endash}Si(111) surface, and (ii) replacement of Cl on the Cl{endash}Si(111) surface by an alkyl group from an alkyllithium reagent. In both cases, PES has revealed a C 1s component shifted to lower binding energy and a Si 2p component shifted to higher binding energy. Both components are attributed to the presence of a C{endash}Si bond at the interface. Along with photoelectron diffraction data [Appl. Phys. Lett. {bold 71}, 1056, (1997)], these data are used to show that these two synthetic methods can be used to functionalize the Si(111) surface. {copyright} {ital 1999 American Institute of Physics.}

  14. Extended x-ray absorption fine structure studies of amorphous and crystalline Si-Ge alloys with synchrotron radiation

    International Nuclear Information System (INIS)

    Kajiyama, Hiroshi

    1988-01-01

    Extended X-ray absorption fine structure (EXAFS) is a powerful probe to study the local structure around the atom of a specific element. In conventional EXAFS analysis, it has been known that reliable structures are obtained with the different values of absorption edge energy for different neighboring atoms. It is shown in this study that the Ge-K edge EXAFS resulting from the Ge-Ge and Ge-Si bonds in hydrogenated amorphous Si-Ge alloys was able to be excellently explained by a unique absorption edge energy value, provided that a newly developed formula based on the spherical wave function of photoelectrons is used. The microscopic structures of hydrogenated amorphous Si-Ge alloys and crystalline Si-Ge alloys have been determined using the EXAFS method. The lengths of Ge-Ge and Ge-Si bonds were constant throughout their entire composition range, and it was found that the length of Ge-Si bond was close to the average value of the bond lengths of both Ge and Si crystals. In crystalline Si-Ge alloys, it has been shown that the bonds relaxed completely, while the lattice constant varied monotonously with the composition. (Kako, I.)

  15. Depth-resolved detection and process dependence of traps at ultrathin plasma-oxidized and deposited SiO2/Si interfaces

    International Nuclear Information System (INIS)

    Brillson, L. J.; Young, A. P.; White, B. D.; Schaefer, J.; Niimi, H.; Lee, Y. M.; Lucovsky, G.

    2000-01-01

    Low-energy electron-excited nanoluminescence spectroscopy reveals depth-resolved optical emission associated with traps near the interface between ultrathin SiO 2 deposited by plasma-enhanced chemical vapor deposition on plasma-oxidized crystalline Si. These near-interface states exhibit a strong dependence on local chemical bonding changes introduced by thermal/gas processing, layer-specific nitridation, or depth-dependent radiation exposure. The depth-dependent results provide a means to test chemical and structural bond models used to develop advanced dielectric-semiconductor junctions. (c) 2000 American Vacuum Society

  16. The morphology of ceramic phases in B x C-SiC-Si infiltrated composites

    International Nuclear Information System (INIS)

    Hayun, S.; Frage, N.; Dariel, M.P.

    2006-01-01

    The present communication is concerned with the effect of the carbon source on the morphology of reaction bonded boron carbide (B 4 C). Molten silicon reacts strongly and rapidly with free carbon to form large, faceted, regular polygon-shaped SiC particles, usually embedded in residual silicon pools. In the absence of free carbon, the formation of SiC relies on carbon that originates from within the boron carbide particles. Examination of the reaction bonded boron carbide revealed a core-rim microstructure consisting of boron carbide particles surrounded by secondary boron carbide containing some dissolved silicon. This microstructure is generated as the outcome of a dissolution-precipitation process. In the course of the infiltration process molten Si dissolves some boron carbide until its saturation with B and C. Subsequently, precipitation of secondary boron carbide enriched with boron and silicon takes place. In parallel, elongated, strongly twinned, faceted SiC particles are generated by rapid growth along preferred crystallographic directions. This sequence of events is supported by X-ray diffraction and microcompositional analysis and well accounted for by the thermodynamic analysis of the ternary B-C-Si system. - Graphical abstract: Bright field TEM image of the rim area between two boron carbide grains

  17. Electroplating chromium on CVD SiC and SiCf-SiC advanced cladding via PyC compatibility coating

    Science.gov (United States)

    Ang, Caen; Kemery, Craig; Katoh, Yutai

    2018-05-01

    Electroplating Cr on SiC using a pyrolytic carbon (PyC) bond coat is demonstrated as an innovative concept for coating of advanced fuel cladding. The quantification of coating stress, SEM morphology, XRD phase analysis, and debonding test of the coating on CVD SiC and SiCf-SiC is shown. The residual tensile stress (by ASTM B975) of electroplated Cr is > 1 GPa prior to stress relaxation by microcracking. The stress can remove the PyC/Cr layer from SiC. Surface etching of ∼20 μm and roughening to Ra > 2 μm (by SEM observation) was necessary for successful adhesion. The debonding strength (by ASTM D4541) of the coating on SiC slightly improved from 3.6 ± 1.4 MPa to 5.9 ± 0.8 MPa after surface etching or machining. However, this improvement is limited due to the absence of an interphase, and integrated CVI processing may be required for further advancement.

  18. Metastability of a-SiO{sub x}:H thin films for c-Si surface passivation

    Energy Technology Data Exchange (ETDEWEB)

    Serenelli, L., E-mail: luca.serenelli@enea.it [ENEA Research centre “Casaccia”, via Anguillarese 301, 00123 Rome (Italy); DIET University of Rome “Sapienza”, via Eudossiana 18, 00184 Rome (Italy); Martini, L. [DIET University of Rome “Sapienza”, via Eudossiana 18, 00184 Rome (Italy); Imbimbo, L. [ENEA Research centre “Casaccia”, via Anguillarese 301, 00123 Rome (Italy); DIET University of Rome “Sapienza”, via Eudossiana 18, 00184 Rome (Italy); Asquini, R. [DIET University of Rome “Sapienza”, via Eudossiana 18, 00184 Rome (Italy); Menchini, F.; Izzi, M.; Tucci, M. [ENEA Research centre “Casaccia”, via Anguillarese 301, 00123 Rome (Italy)

    2017-01-15

    Highlights: • a-SiO{sub x}:H film deposition by RF-PECVD is optimized from SiH{sub 4}, CO{sub 2} and H{sub 2} gas mixture. • Metastability of a-SiO{sub x}:H/c-Si passivation is investigated under thermal annealing and UV exposure. • A correlation between passivation metastability and Si−H bonds is found by FTIR spectra. • A metastability model is proposed. - Abstract: The adoption of a-SiO{sub x}:H films obtained by PECVD in heterojunction solar cells is a key to further increase their efficiency, because of its transparency in the UV with respect to the commonly used a-Si:H. At the same time this layer must guarantee high surface passivation of the c-Si to be suitable in high efficiency solar cell manufacturing. On the other hand the application of amorphous materials like a-Si:H and SiN{sub x} on the cell frontside expose them to the mostly energetic part of the sun spectrum, leading to a metastability of their passivation properties. Moreover as for amorphous silicon, thermal annealing procedures are considered as valuable steps to enhance and stabilize thin film properties, when performed at opportune temperature. In this work we explored the reliability of a-SiO{sub x}:H thin film layers surface passivation on c-Si substrates under UV exposition, in combination with thermal annealing steps. Both p- and n-type doped c-Si substrates were considered. To understand the effect of UV light soaking we monitored the minority carriers lifetime and Si−H and Si−O bonding, by FTIR spectra, after different exposure times to light coming from a deuterium lamp, filtered to UV-A region, and focused on the sample to obtain a power density of 50 μW/cm{sup 2}. We found a certain lifetime decrease after UV light soaking in both p- and n-type c-Si passivated wafers according to a a-SiO{sub x}:H/c-Si/a-SiO{sub x}:H structure. The role of a thermal annealing, which usually enhances the as-deposited SiO{sub x} passivation properties, was furthermore considered. In

  19. Adsorption of carbon monoxide on the Si(111)-7 × 7 surface

    Energy Technology Data Exchange (ETDEWEB)

    Shong, Bonggeun, E-mail: bshong@cnu.ac.kr

    2017-05-31

    Highlights: • Detailed chemistry of CO with the Si(111)-7 × 7 surface is computationally studied. • On-top on rest-atoms and back-bond insertion on adatoms are suggested geometries. • The two structures exhibit no activation barrier for adsorption and significant stability. • Geometrical and spectroscopic properties of CO adsorbates are predicted. • Direction of the interfacial charge transfer depends on the bonding configuration. - Abstract: The adsorption of CO and surface chemistry of Si are well-understood topics in surface science. However, research into the adsorption of CO on the Si(111)-7 × 7 surface is deficient. In this study, the adsorption of CO on Si(111)-7 × 7 is investigated via high-level density functional theory calculations using cluster model. Two adsorption configurations are found to be kinetically and thermodynamically viable: on-top on rest-atoms and back-bond insertion on adatoms, both binding to the surface via C atom. Structural, electronic, and spectroscopic properties of the adsorbates indicate a σ-donating/π-accepting nature of the CO−Si bonds in both configurations. The domination of σ-donation in the on-top configuration results in a net positive charge on the on-top adsorbate, and the opposite situation yields a net negative charge on the back-bond insertion adsorbates. Our study provides a detailed understanding of the previous experimental observations of fundamental surface chemical phenomena, suggesting possible applications of Si surface functionalization using CO.

  20. Interactions between plasma-treated carbon nanotubes and electrically neutral materials

    Science.gov (United States)

    Ogawa, Daisuke; Nakamura, Keiji

    2014-10-01

    A plasma treatment can create dangling bonds on the surface of carbon nanotubes (CNTs). The dangling bonds are so reactive that the bonds possibly interact with other neutral species even out of the plasma if the lifetime of the bonds is effectively long. In order to have good understandings with the interactions, we placed multi-wall CNTs (MWCNTs) in atmospheric dielectric barrier discharge that was created in a closed environment with the voltage at 5 kV. We set 50 W for the operating power and 15 minutes for the process time for this plasma treatment. Our preliminary results showed that the reaction between dangling bonds and neutrals likely occurred in the situation when CNTs were treated with argon plasma, and then exposed in a nitrogen-rich dry box. We did Fourier transform infrared (FTIR) spectroscopy after the treatments. The measurement showed that the spectrum with plasma-treated CNTs was different from pristine CNTs. This is an indication that the plasma-treated CNTs have reactive cites on the surface even after the discharge (~ minutes), and then the CNTs likely reacted with the neutral species that causes the different spectrum. In this poster, we will show more details from our results and further progresses from this research.

  1. Development of bonded semiconductor device for high counting rate high efficiency photon detectors

    International Nuclear Information System (INIS)

    Kanno, Ikuo

    2008-01-01

    We are trying to decrease dose exposure in medical diagnosis by way of measuring the energy of X-rays. For this purpose, radiation detectors for X-ray energy measurement with high counting rate should be developed. Direct bonding of Si wafers was carried out to make a radiation detector, which had separated X-ray absorber and detector. The resistivity of bonding interface was estimated with the results of four-probe measurements and model calculations. Direct bonding of high resistivity p and n-Si wafers was also performed. The resistance of the pn bonded diode was 0.7 MΩ. The resistance should be increased in the future. (author)

  2. Investigations of the electrical neutralization and bonding mechanisms of shallow impurities in silicon grain boundaries

    International Nuclear Information System (INIS)

    Kazmerski, L.L.; Nelson, A.J.; Dhere, R.G.; Abou-Elfotouh, F.

    1987-01-01

    Interactions between shallow acceptors (B, Al, Ga and In) and hydrogen in polycrystalline Si are investigated. The bonding mechanisms involved in the acceptor neutralization process at grain boundaries are examined using microanalytical techniques. Differences in the incorporation of molecular and atomic hydrogen, and corresponding variations in electrical passivation at grain boundaries, are observed. Low-temperature Auger difference spectroscopy confirms Si-H bonding to dominate B, Ga and In-doped cases, with no direct acceptor-hydrogen bonding. Al-rich grain boundaries show H-complex and hydroxyl bonding. The data confirm chemical bond strength trends with B< Ga< In. Volume-indexed AES is utilized to compare bonding and H-distributions in B- and Al-rich grain boundary regions

  3. Wire bond degradation under thermo- and pure mechanical loading

    DEFF Research Database (Denmark)

    Pedersen, Kristian Bonderup; Nielsen, Dennis Achton; Czerny, Bernhard

    2017-01-01

    This paper presents a fundamental study on degradation of heavy Al bond wires typically used in high power modules. Customized samples are designed to only consist of Al bond wires on standard Si diodes. These samples are subjected to pure mechanical and passive thermal cycling to investigate...

  4. Limiting Size of Monolayer Graphene Flakes Grown on Silicon Carbide or via Chemical Vapor Deposition on Different Substrates

    Science.gov (United States)

    Alekseev, N. I.

    2018-05-01

    The maximum size of homogeneous monolayer graphene flakes that form during the high-temperature evaporation of silicon from a surface of SiC or during graphene synthesis via chemical vapor deposition is estimated, based on the theoretical calculations developed in this work. Conditions conducive to the fragmentation of a monolayer graphene sheet to form discrete fragments or terrace-type structures in which excess energy due to dangling bonds at the edges is compensated for by the lack of internal stress are indentified and described. The results from calculations for the sizes of graphene structures are compared with experimental findings for the most successful graphene syntheses reported in the literature.

  5. Effects of 6 MeV electron irradiation on the electrical properties and device parameters of Al/Al{sub 2}O{sub 3}/TiO{sub 2}/n-Si MOS capacitors

    Energy Technology Data Exchange (ETDEWEB)

    Laha, P.; Banerjee, I.; Barhai, P.K. [Department of Applied Physics, Birla Institute of Technology, Mesra, Ranchi 835215 (India); Das, A.K. [Laser and Plasma Technology Division, Bhabha Atomic Research Center, Mumbai 400085 (India); Bhoraskar, V.N. [Department of Physics, University of Pune, Ganeshkhind, Pune 411007 (India); Mahapatra, S.K., E-mail: skm@physics.ucla.edu [Department of Applied Physics, Birla Institute of Technology, Mesra, Ranchi 835215 (India)

    2012-07-15

    Highlights: Black-Right-Pointing-Pointer The electron irradiation effects make variation in the device parameters. Black-Right-Pointing-Pointer The device parameters changes due to percentage of defects and charge trapping. Black-Right-Pointing-Pointer Leakage current of Al/Al{sub 2}O{sub 3}/TiO{sub 2}/n-Si changes due to interface dangling bonds. Black-Right-Pointing-Pointer The leakage current mechanism of MOS structures is due to Poole-Frenkel effect. - Abstract: The effects of 6 MeV electron irradiation on the electrical properties and device parameter characteristics of Al/Al{sub 2}O{sub 3}/TiO{sub 2}/n-Si metal-oxide-semiconductor capacitors have been studied. Twelve Al/Al{sub 2}O{sub 3}/TiO{sub 2}/n-Si MOS capacitors were fabricated using r.f. magnetron sputtering and divided into four groups. The first group was not irradiated and treated as virgin. The rest were irradiated with 6 MeV electrons at doses 10, 20, and 30 kGy, maintaining the dose rate at {approx}1 kGy/min. Variations in crystallinity of the virgin and irradiated capacitors were studied using grazing incident X-ray diffraction. The thickness and in-depth elemental distributions of individual layers were determined using secondary ion mass apectrometry. Capacitance-voltage, conductance-voltage and leakage current-voltage characteristics of the virgin and irradiated samples were studied. The device parameters (flat band voltage, surface charge density and interface trap density of the virgin and irradiated structures) were determined. The electrical properties of the capacitors were investigated and the Poole-Frenkel coefficient of the capacitors was determined from leakage current measurements. The leakage current mechanism has been explained.

  6. Ion beam analysis of the dry thermal oxidation of thin polycrystalline SiGe films

    International Nuclear Information System (INIS)

    Kling, A.; Soares, J.C.; Prieto, A.C.; Jimenez, J.; Rodriguez, A.; Sangrador, J.; Rodriguez, T.

    2005-01-01

    Nanoparticles of Ge embedded in a formed dielectric matrix appear as very promising systems for electronic and photonic applications. We present here an exhaustive characterization of the oxidation process of polycrystalline SiGe layers from the starting of its oxidation process to the total oxidation of it. We have characterized the process by RBS, FTIR and Raman spectroscopy, showing the necessity to use different techniques in order to get a full view of the process. First the Si-Si and Si-Ge bonds are oxidized growing SiO 2 , and Ge segregates from the SiO 2 . As soon as all Si is oxidized GeO 2 is growing gradually. RBS has demonstrated to be very useful to characterize the SiO 2 and the remaining non-oxidized poly-SiGe layer thickness, as well as for the determination of the Ge fraction, where the high sensitivity of this technique allows to explore its whole range. On the other hand, for the reliable determination of the GeO 2 thickness, information on the amount of Ge-O bonding had to be obtained from FTIR spectra. Raman spectroscopy yields detailed information about the oxidation processes for different bonds (Si-Si, Si-Ge, Ge-Ge)

  7. Methods for characterization of wafer-level encapsulation applied on silicon to LTCC anodic bonding

    International Nuclear Information System (INIS)

    Khan, M F; Ghavanini, F A; Enoksson, P; Haasl, S; Löfgren, L; Persson, K; Rusu, C; Schjølberg-Henriksen, K

    2010-01-01

    This paper presents initial results on generic characterization methods for wafer-level encapsulation. The methods, developed specifically to evaluate anodic bonding of low-temperature cofired ceramics (LTCC) to Si, are generally applicable to wafer-level encapsulation. Different microelectromechanical system (MEMS) structures positioned over the whole wafer provide local information about the bond quality. The structures include (i) resonating cantilevers as pressure sensors for bond hermeticity, (ii) resonating bridges as stress sensors for measuring the stress induced by the bonding and (iii) frames/mesas for pull tests. These MEMS structures have been designed, fabricated and characterized indicating that local information can easily be obtained. Buried electrodes to enable localized bonding have been implemented and their effectiveness is indicated from first results of the novel Si to LTCC anodic bonding.

  8. Mechanical properties of amorphous and polycrystalline multilayer systems

    International Nuclear Information System (INIS)

    Barzen, I.; Edinger, M.; Scherer, J.; Ulrich, S.; Jung, K.; Ehrhardt, H.

    1993-01-01

    Amorphous and polycrystalline multilayer structures containing materials with metallic (Cr, Cr 3 C 2 ), ionic (Al 2 O 3 ) and covalent (SiC) bonding have been prepared by magnetron sputtering and ion plating in a dual-source apparatus. Up to 1000 layers have been deposited with a constant total thickness of 2.3 μm. Below a single-layer thickness of 10-30 nm the mechanical properties stress and hardness show strong variations. On one hand it is possible that below a certain thickness the mechanical properties of a single layer change. On the other hand electrical resistance and electron spin density measurements indicate that electronic effects may be involved. An attempt is made to explain the observed correlations by transport mechanisms of the electrons, by saturation of dangling bonds with delocalized electrons and by changes in the electronic band structure. (orig.)

  9. High-density plasma-induced etch damage of wafer-bonded AlGaInP/mirror/Si light-emitting diodes

    CERN Document Server

    Wuu, D S; Huang, S H; Chung, C R

    2002-01-01

    Dry etch of wafer-bonded AlGaInP/mirror/Si light-emitting diodes (LEDs) with planar electrodes was performed by high-density plasma using an inductively coupled plasma (ICP) etcher. The etching characteristics were investigated by varying process parameters such as Cl sub 2 /N sub 2 gas combination, chamber pressure, ICP power and substrate-bias power. The corresponding plasma properties (ion flux and dc bias), in situ measured by a Langmuir probe, show a strong relationship to the etch results. With a moderate etch rate of 1.3 mu m/min, a near vertical and smooth sidewall profile can be achieved under a Cl sub 2 /(Cl sub 2 +N sub 2) gas mixture of 0.5, ICP power of 800 W, substrate-bias power of 100 W, and chamber pressure of 0.67 Pa. Quantitative analysis of the plasma-induced damage was attempted to provide a means to study the mechanism of leakage current and brightness with various dc bias voltages (-110 to -328 V) and plasma duration (3-5 min) on the wafer-bonded LEDs. It is found that the reverse leaka...

  10. Interphase thermodynamic bond in heterogeneous alloys: effects on alloy properties

    International Nuclear Information System (INIS)

    Savchenko, A.M.; Konovalov, Yu.V.; Yuferov, O.I.

    2005-01-01

    Inconsistency between a conventional thermodynamic description of alloys as a mechanical mixture of phases and a real alloys state as a common thermodynamic system in which there is a complicated physical-chemical phases interaction has been considered. It is supposed that in heterogeneous alloys (eutectic ones, for instance), so called interphase thermodynamic bond can become apparent due to a partial electron levels splitting under phase interaction. Thermodynamic description of phase equilibrium in alloys is proposed taking into account a thermodynamic bond for the system with phase diagram of eutectic type, and methods of the value of this bond estimation are presented. Experimental evidence (Al-Cu-Si, Al-Si-Mg-Cu, U-Mo + Al) of the effect of interphase thermodynamic bond on temperature and enthalpy of melting of alloys are produced as well as possibility of its effects on alloys electrical conduction, strength, heat and corrosion resistance is substantiated theoretically [ru

  11. Silylene-Nickel Promoted Cleavage of B-O Bonds: From Catechol Borane to the Hydroborylene Ligand.

    Science.gov (United States)

    Hadlington, Terrance J; Szilvási, Tibor; Driess, Matthias

    2017-06-19

    The first 16 valence electron [bis(NHC)](silylene)Ni 0 complex 1, [( TMS L)ClSi:→Ni(NHC) 2 ], bearing the acyclic amido-chlorosilylene ( TMS L)ClSi: ( TMS L=N(SiMe 3 )Dipp; Dipp=2,6-Pr i 2 C 6 H 4 ) and two NHC ligands (N-heterocyclic carbene=:C[(Pr i )NC(Me)] 2 ) was synthesized in high yield and structurally characterized. Compound 1 is capable of facile dihydrogen activation under ambient conditions to give the corresponding HSi-NiH complex 2. Most notably, 1 reacts with catechol borane to afford the unprecedented hydroborylene-coordinated (chloro)(silyl)nickel(II) complex 3, {[cat( TMS L)Si](Cl)Ni←:BH(NHC) 2 }, via the cleavage of two B-O bonds and simultaneous formation of two Si-O bonds. The mechanism for the formation of 3 was rationalized by means of DFT calculations, which highlight the powerful synergistic effects of the Si:→Ni moiety in the breaking of incredibly strong B-O bonds. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

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

    Energy Technology Data Exchange (ETDEWEB)

    Cai, R. S.; Shang, L.; Liu, X. H.; Zhang, Y. J. [The Cultivation Base for State Key Laboratory, Qingdao University, No. 308 Ningxia Road, Qingdao 266071 (China); Wang, Y. Q., E-mail: yqwang@qdu.edu.cn, E-mail: barba@emt.inrs.ca [The Cultivation Base for State Key Laboratory, Qingdao University, No. 308 Ningxia Road, Qingdao 266071 (China); College of Physics Science, Qingdao University, No. 308 Ningxia Road, Qingdao 266071 (China); Ross, G. G.; Barba, D., E-mail: yqwang@qdu.edu.cn, E-mail: barba@emt.inrs.ca [INRS-Énergie, Matériaux et Télécommunications, 1650 boulevard Lionel-Boulet, Varennes Québec J3X 1S2 (Canada)

    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.

  13. Microstructure and mechanical properties of joints in sintered SiC fiber-bonded ceramics brazed with Ag-Cu-Ti alloy

    Energy Technology Data Exchange (ETDEWEB)

    Singh, Mrityunjay [Ohio Aerospace Institute, Cleveland, OH 44142 (United States); Matsunaga, Tadashi [R and D Division, Ube Industries, Ltd., Ube-shi, Yamaguchi 755-8633 (Japan); Lin, Hua-Tay [Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831-6068 (United States); Asthana, Rajiv, E-mail: asthanar@uwstout.edu [Department of Engineering and Technology, 326 Fryklund Hall, University of Wisconsin-Stout, Menomonie, WI 54751 (United States); Ishikawa, Toshihiro [R and D Division, Ube Industries, Ltd., Ube-shi, Yamaguchi 755-8633 (Japan)

    2012-11-15

    Active metal brazing of a new high thermal conductivity sintered SiC-polycrystalline fiber-bonded ceramic (SA-Tyrannohex{sup Registered-Sign }) has been carried out using a Ti-containing Ag-Cu active braze alloy (Cusil-ABA{sup Registered-Sign }). The brazed composite joints were characterized using scanning electron microscopy coupled with energy-dispersive X-ray spectrometry (SEM-EDS). The results show that this material can be successfully joined using judiciously selected off-the shelf active braze alloys to yield metallurgically sound joints possessing high integrity. Uniform and continuous joints were obtained irrespective of differences in the fiber orientation in the substrate material. Detailed interfacial microanalysis showed that the titanium reacts with C and Si to form TiC layer and a Ti-Si compound, respectively. Furthermore, the evaluation of shear strength of the joints was also conducted at ambient and elevated temperatures in air using the single-lap offset (SLO) shear test. The perpendicular-type SA-Tyrannohex joints exhibited apparent shear strengths of about 42 MPa and 25 MPa at 650 Degree-Sign C and 750 Degree-Sign C, respectively. The fracture at the higher temperature occurred at the interface between the reaction-formed TiC layer and braze. This might be caused by generation of stress intensity when a shear stress was applied, according to {mu}-FEA simulation results.

  14. Reliability improvement of wire bonds subjected to fatigue stresses.

    Science.gov (United States)

    Ravi, K. V.; Philofsky, E. M.

    1972-01-01

    The failure of wire bonds due to repeated flexure when semiconductor devices are operated in an on-off mode has been investigated. An accelerated fatigue testing apparatus was constructed and the major fatigue variables, aluminum alloy composition, and bonding mechanism, were tested. The data showed Al-1% Mg wires to exhibit superior fatigue characteristics compared to Al-1% Cu or Al-1% Si and ultrasonic bonding to be better than thermocompression bonding for fatigue resistance. Based on these results highly reliable devices were fabricated using Al-1% Mg wire with ultrasonic bonding which withstood 120,000 power cycles with no failures.

  15. Effect of interlayer composition diffusion bonding behavior of an ods nickel alloy

    International Nuclear Information System (INIS)

    Saha, R.K.; Khan, T.I.

    2005-01-01

    Oxide dispersion strengthened superalloys have been developed with excellent mechanical properties for use at elevated temperatures. However, in order to achieve commercial application an appropriate joining process is necessary which minimizes the disruption to the alloy microstructure. In transient liquid phase (TLP) diffusion Hardness, and bonding technique an interlayer containing melting point depressants is placed between the bonding surfaces and at the bonding temperature this interlayer melts and solidifies isothermally. In this study, TLP bonding technique , was used to join a Ni-based ODS alloy, MA 758, using a number of different nickel based interlayer compositions, namely, Ni-Cr-Fe-Si-B-Co, Ni-Cr-B, Ni-P and Ni-Cr-Si-B. These foils are ductile and melt quickly within a narrow temperature range producing strong, non-porous joints. The results showed that the hold time at the bonding temperature affected the rate of isothermal solidification during the TLP bonding process. Furthermore, the use of a post-bond heat treatment helped to homogenize the joint region. (author)

  16. Nb2OsB2, with a new twofold superstructure of the U3Si2 type: Synthesis, crystal chemistry and chemical bonding

    International Nuclear Information System (INIS)

    Mbarki, Mohammed; Touzani, Rachid St.; Fokwa, Boniface P.T.

    2013-01-01

    The new ternary metal-rich boride, Nb 2 OsB 2 , was synthesized by arc-melting the elements in a water-cooled copper crucible under an argon atmosphere. The compound was characterized from single-crystal X-ray data and EDX measurements. It crystallizes as a new superstructure (space group P4/mnc, no. 128) of the tetragonal U 3 Si 2 -structure type with lattice parameters a=5.922(1) Å and c=6.879(2) Å. All of the B atoms are involved in B 2 dumbbells with B–B distances of 1.89(4) Å. Structure relaxation using VASP (Vienna ab intio Simulation Package) has confirmed the space group and the lattice parameters. According to electronic structure calculations (TB–LMTO–ASA), the homoatomic B–B interactions are optimized and very strong, but relatively strong heteroatomic Os–B, Nb–B and Nb–Os bonds are also found: These interactions, which together build a three-dimensional network, are mainly responsible for the structural stability of this new phase. The density of state at the Fermi level predicts metallic behavior, as expected, from this metal-rich boride. - Graphical abstract: Nb 2 OsB 2 is, to the best of our knowledge, the first fully characterized phase in the ternary Nb–Os–B system. It crystallizes (space group P4/mnc, 128) with a new twofold superstructure of the U 3 Si 2 structure type (space group P4/mbm, 127), and is therefore the first boride in this structure family crystallizing with a superstructure of the U 3 Si 2 structure type. We show that the distortions leading to this superstructure occurs mainly in the Nb-layer, which tries to accommodate the large osmium atoms. The consequence of this puckering is the building osmium dumbbells instead of chains along [001]. - Highlights: • First compound in the Nb–Os–B system. • New twofold superstructure of U 3 Si 2 structure type. • Puckering of Nb-layer responsible for superstructure occurrence. • Chemical bonding studied by density functional theory

  17. Oxidation Protection of Porous Reaction-Bonded Silicon Nitride

    Science.gov (United States)

    Fox, D. S.

    1994-01-01

    Oxidation kinetics of both as-fabricated and coated reaction-bonded silicon nitride (RBSN) were studied at 900 and 1000 C with thermogravimetry. Uncoated RBSN exhibited internal oxidation and parabolic kinetics. An amorphous Si-C-O coating provided the greatest degree of protection to oxygen, with a small linear weight loss observed. Linear weight gains were measured on samples with an amorphous Si-N-C coating. Chemically vapor deposited (CVD) Si3N4 coated RBSN exhibited parabolic kinetics, and the coating cracked severely. A continuous-SiC-fiber-reinforced RBSN composite was also coated with the Si-C-O material, but no substantial oxidation protection was observed.

  18. Reprocessing and Recycling of Highly Cross-Linked Ion-Conducting Networks through Transalkylation Exchanges of C-N Bonds.

    Science.gov (United States)

    Obadia, Mona M; Mudraboyina, Bhanu P; Serghei, Anatoli; Montarnal, Damien; Drockenmuller, Eric

    2015-05-13

    Exploiting exchangeable covalent bonds as dynamic cross-links recently afforded a new class of polymer materials coined as vitrimers. These permanent networks are insoluble and infusible, but the network topology can be reshuffled at high temperatures, thus enabling glasslike plastic deformation and reprocessing without depolymerization. We disclose herein the development of functional and high-value ion-conducting vitrimers that take inspiration from poly(ionic liquid)s. Tunable networks with high ionic content are obtained by the solvent- and catalyst-free polyaddition of an α-azide-ω-alkyne monomer and simultaneous alkylation of the resulting poly(1,2,3-triazole)s with a series of difunctional cross-linking agents. Temperature-induced transalkylation exchanges of C-N bonds between 1,2,3-triazolium cross-links and halide-functionalized dangling chains enable recycling and reprocessing of these highly cross-linked permanent networks. They can also be recycled by depolymerization with specific solvents able to displace the transalkylation equilibrium, and they display a great potential for applications that require solid electrolytes with excellent mechanical performances and facile processing such as supercapacitors, batteries, fuel cells, and separation membranes.

  19. Temperature dependence of dark current of pSi-n(Si2)1-x(CdS)x structures

    International Nuclear Information System (INIS)

    Usmonov, Sh.N.

    2007-01-01

    Full text: The research of influence of isovalent impurity on electric and photo-electric properties of semiconductors where formative with semiconductor continuous solid solutions (CSS) of substitution presents both the fundamental and the applied application interest at the area of material science and photoelectrical properties of semiconductors. In the given work results of experimental researches (Si 2 ) 1-x (CdS) x epitaxial layers grown on c-Si substrates by a method liquid phase epitaxy are presented. The grown layers had thickness and ∼ 10 micron, n-type of conductivity with specific resistance 0,016 Ohm sm. Dependences of the dark current of pSi-n(Si 2 ) 1-x (CdS) x structures have been investigated at various values of a bias voltage. In experiment it was observed anomaly dependence of current. The current with arising of temperature begun monotonously aroused and reached some minimal value at temperature 100 C and then again starts to arise up to temperature 200 C. Arising of dark current is caused of the band-to-band thermal generation of electron-hole pairs. The voltage drop at the temperature 100 C is caused by the recharging of impurity atoms CdS. It is known, that width of the forbidden band of CdS Eg,CdS=2,48 eV more than Eg,Si=1,1 eV. Covalent bond of atoms CdS is stronger than Si-Si bond. However, when the molecule of CdS replaces two atoms of silicon in tetrahedral lattice of silicon the bonds of Cd-S become weak under influence of surrounding atoms of silicon. It causes to occurrence impurity level CdS located on Ei=1,2 eV below a valence band top of silicon. The generation of electron-hole pairs with participation of CdS impurities at the 100 C temperature is occurred under action thermal phonons. However, holes formed on impurity levels are localized and they will be recombination centers. Therefore drop of the dark current caused by dispersion of carriers on impurity centers. (authors)

  20. Influence of a-Si:H deposition power on surface passivation property and thermal stability of a-Si:H/SiNx:H stacks

    Directory of Open Access Journals (Sweden)

    Hua Li

    2012-06-01

    Full Text Available The effectiveness of hydrogenated amorphous silicon (a-Si:H layers for passivating crystalline silicon surfaces has been well documented in the literature for well over a decade. One limitation of such layers however has arisen from their inability to withstand temperatures much above their deposition temperature without significant degradation. This limitation is of importance particularly with multicrystalline silicon materials where temperatures of at least 400°C are needed for effective hydrogenation of the crystallographic defects such as grain boundaries. To address this limitation, in this work the surface passivation quality and thermal stability of a stack passivating system, combining a layer of intrinsic a-Si:H and a capping layer of silicon nitride (SiNx:H, on p-type crystalline silicon wafers is studied and optimized. In particular the sensitivity of different microwave (MW power levels for underlying a-Si:H layer deposition are examined. Both effective minority carrier lifetime (ζeff measurement and Fourier transform infrared (FTIR spectrometry were employed to study the bonding configurations, passivating quality and thermal stability of the a-Si:H/SiNx:H stacks. It is established that the higher MW power could result in increased as-deposited ζeff and implied Voc (iVoc values, indicating likely improved surface passivation quality, but that this combination degrades more quickly when exposed to prolonged thermal treatments. The more dihydride-rich film composition corresponding to the higher MW power appears to be beneficial for bond restructuring by hydrogen interchanges when exposed to short term annealing, however it also appears more susceptible to providing channels for hydrogen out-effusion which is the likely cause of the poorer thermal stability for prolonged high temperature exposure compared with stacks with underlying a-Si:H deposited with lower MW power.

  1. Perspectives on halogen bonding and other sigma-hole interactions: Lex parsimoniae (Occam's Razor)

    Czech Academy of Sciences Publication Activity Database

    Politzer, P.; Riley, Kevin Eugene; Bulat, F. A.; Murray, J. S.

    2012-01-01

    Roč. 998, SI (2012), s. 2-8 ISSN 2210-271X Institutional research plan: CEZ:AV0Z40550506 Keywords : halogen bonding * alpha-Hole bonding * hydrogen bonding * electrostatics /polarization * dispersion * electrostatic potentials Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.139, year: 2012

  2. Silicon homo-heterojunction solar cells: A promising candidate to realize high performance more stably

    Directory of Open Access Journals (Sweden)

    Miao Tan

    2017-08-01

    Full Text Available We have investigated the influences of diverse physical parameters on the performances of a silicon homo-heterojunction (H-H solar cell, which encompasses both homojunction and heterojunction, together with their underlying mechanisms by the aid of AFORS-HET simulation. It is found that the performances of H-H solar cell are less sensitive to (i the work function of the transparent conductive oxide layer, (ii the interfacial density of states at the front hydrogenated amorphous silicon/crystalline silicon (a-Si:H/c-Si interface, (iii the peak dangling bond defect densities within the p-type a-Si:H (p-a-Si:H layer, and (iv the doping concentration of the p-a-Si:H layer, when compared to that of the conventional heterojunction with intrinsic thin layer (HIT counterparts. These advantages are due to the fact that the interfacial recombination and the recombination within the a-Si:H region are less affected by all the above parameters, which fundamentally benefit from the field-effect passivation of the homojunction. Therefore, the design of H-H structure can provide an opportunity to produce high-efficiency solar cells more stably.

  3. Silicon homo-heterojunction solar cells: A promising candidate to realize high performance more stably

    Science.gov (United States)

    Tan, Miao; Zhong, Sihua; Wang, Wenjie; Shen, Wenzhong

    2017-08-01

    We have investigated the influences of diverse physical parameters on the performances of a silicon homo-heterojunction (H-H) solar cell, which encompasses both homojunction and heterojunction, together with their underlying mechanisms by the aid of AFORS-HET simulation. It is found that the performances of H-H solar cell are less sensitive to (i) the work function of the transparent conductive oxide layer, (ii) the interfacial density of states at the front hydrogenated amorphous silicon/crystalline silicon (a-Si:H/c-Si) interface, (iii) the peak dangling bond defect densities within the p-type a-Si:H (p-a-Si:H) layer, and (iv) the doping concentration of the p-a-Si:H layer, when compared to that of the conventional heterojunction with intrinsic thin layer (HIT) counterparts. These advantages are due to the fact that the interfacial recombination and the recombination within the a-Si:H region are less affected by all the above parameters, which fundamentally benefit from the field-effect passivation of the homojunction. Therefore, the design of H-H structure can provide an opportunity to produce high-efficiency solar cells more stably.

  4. Sequential plasma activation methods for hydrophilic direct bonding at sub-200 °C

    Science.gov (United States)

    He, Ran; Yamauchi, Akira; Suga, Tadatomo

    2018-02-01

    We present our newly developed sequential plasma activation methods for hydrophilic direct bonding of silica glasses and thermally grown SiO2 films. N2 plasma was employed to introduce a metastable oxynitride layer on wafer surfaces for the improvement of bond energy. By using either O2-plasma/N2-plasma/N-radical or N2-plasma/N-radical sequential activation, the quartz-quartz bond energy was increased from 2.7 J/m2 to close to the quartz bulk fracture energy that was estimated to be around 9.0 J/m2 after post-bonding annealing at 200 °C. The silicon bulklike bond energy between thermal SiO2 films was also obtained. We suggest that the improvement is attributable to surface modification such as N-related defect formation and asperity softening by the N2 plasma surface treatment.

  5. Alkali-bonded ceramics with hierarchical tailored porosity

    Czech Academy of Sciences Publication Activity Database

    Landi, E.; Medri, V.; Papa, E.; Dědeček, Jiří; Klein, Petr; Benito, P.; Vaccari, A.

    2013-01-01

    Roč. 73, SI (2013), s. 56-64 ISSN 0169-1317 Institutional support: RVO:61388955 Keywords : alkali-bonded ceramics * metalcaolin * geopolymerization parameters Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.703, year: 2013

  6. Joining of pressureless-sintered SiC to stainless steel using Ag-Cu alloy and insert-metals

    International Nuclear Information System (INIS)

    Yano, Toyohiko; Takada, Naohiro; Iseki, Takayoshi

    1987-01-01

    Brazing of pressureless-sintered SiC to stainless steel using Ag-28 wt% Cu alloy was studied. In SiC plate joined to stainless steel rod (6 mm in diameter) using an Ag-Cu alloy powder containing 1.5 wt% Ti, the bond strength increased with decreasing brazing temperature and holding time. When the increased size of stainless steel plate (10 x 10 x 4 mm), joining was unsuccessful by the method mentioned above and even with Ti insert-metal. However, simultaneous use of Ti and Mo as insert-metal gave a good bonding in the order SiC/Ti/Mo/stainless steel, because of relaxation of residual stress due to thermal expansion mismatch. The shear strength was 30 - 50 MPa. A thin layer, probably Ti 3 SiC 2 , was observed at the interface between SiC and brazing filler immediately after melting. But with increasing both temperature and time, Ti 5 Si 3 (C) and TiC x were formed if Ti was continuously provided from the brazing filler. Since the interface of Ti 3 SiC 2 and either Ti 5 Si 3 (C) or TiC x seemed to be brittle, the formation of Ti 5 Si 3 (C) and TiC x decreased the bond strength. At lower temperature and short time, a high bond strength is expected when Ti was inserted in contact with SiC. (author)

  7. Ab initio study of 3C-SiC/M (M = Ti or Al) nano-hetero interfaces

    International Nuclear Information System (INIS)

    Tanaka, Shingo; Kohyama, Masanori

    2003-01-01

    Ab initio pseudopotential calculation of 3C-SiC(1 1 1)/Al nano-hetero interfaces have been performed and interface atom species dependence (IASD) and interface orientation dependence (IOD) of nano-hetero interfaces between 3C-SiC ((1 1 1) or (0 0 1) orientation) and metal (Ti or Al) have been studied systematically. Stable atomic configurations of the 3C-SiC(1 1 1)/Al interfaces are quite different from those of the 3C-SiC(1 1 1)/Ti interfaces. Two terminated, Si-terminated (Si-TERM) and C-terminated (C-TERM), 3C-SiC(1 1 1)/Al interfaces have covalent bonding nature. In 3C-SiC/M (M = Ti or Al) nano-hetero interfaces, the C-terminated interface has relative strong, covalent and ionic C-Ti or C-Al bonds as TiC or SiC while the Si-terminated interface has various type of bonding nature, relative weak Si-Ti or Si-Al bonds from metallic character at the (0 0 1) interface to covalent character at the (1 1 1) interface. Adhesive energy (AE) shows strong IASD and IOD. The AE of the C-terminated interface is larger than that of the Si-terminated one. In the C-terminated interface, the AE of the (1 1 1) interface is smaller than that of the (0 0 1) one while in the Si-terminated interface there exists opposite interrelation. Schottky barrier height (SBH) also shows strong IASD and IOD. The SBH of the C-terminated interface is smaller than that of the Si-terminated one. The C-terminated SiC/Al interfaces have extremely small SBHs. In comparison with some experimental SBH, the present result is reliable as the difference of SBH between the two terminated interfaces and qualitative properties

  8. Low temperature bonding of heterogeneous materials using Al2O3 as an intermediate layer

    DEFF Research Database (Denmark)

    Sahoo, Hitesh Kumar; Ottaviano, Luisa; Zheng, Yi

    2018-01-01

    Integration of heterogeneous materials is crucial for many nanophotonic devices. The integration is often achieved by bonding using polymer adhesives or metals. A much better and cleaner option is direct wafer bonding, but the high annealing temperatures required make it a much less attractive...... atomic layer deposited Al2O3 an excellent choice for the intermediate layer. The authors have optimized the bonding process to achieve a high interface energy of 1.7 J/m2 for a low temperature annealing of 300 °C. The authors also demonstrate wafer bonding of InP to SiO2 on Si and GaAs to sapphire using...

  9. Preparation and oxidation protection of CVD SiC/a-BC/SiC coatings for 3D C/SiC composites

    International Nuclear Information System (INIS)

    Liu Yongsheng; Zhang Litong; Cheng Laifei; Yang Wenbin; Zhang Weihua; Xu Yongdong

    2009-01-01

    An amorphous boron carbide (a-BC) coating was prepared by LPCVD process from BCl 3 -CH 4 -H 2 -Ar system. XPS result showed that the boron concentration was 15.0 at.%, and carbon was 82.0 at.%. One third of boron was distributed to a bonding with carbon and 37.0 at.% was dissolved in graphite lattice. A multiple-layered structure of CVD SiC/a-BC/SiC was coated on 3D C/SiC composites. Oxidation tests were conducted at 700, 1000, and 1200 deg. C in 14 vol.% H 2 O/8 vol.% O 2 /78 vol.% Ar atmosphere up to 100 h. The 3D C/SiC composites with the modified coating system had a good oxidation resistance. This resulted in the high strength retained ratio of the composites even after the oxidation.

  10. Adsorption of selenium atoms at the Si(1 1 1)-7 x 7 surface: A combination of scanning tunnelling microscopy and density functional theory studies

    International Nuclear Information System (INIS)

    Wu, S.Q.; Zhou Yinghui; Wu Qihui; Pakes, C.I.; Zhu Zizhong

    2011-01-01

    Graphical abstract: A selenium atom, which adsorbs at site close to a Si adatom and bonds with this Si adatom and one of its backbonding Si atoms on the Si(1 1 1)-7 x 7 surface, will break the Si-Si bond and consequently disorder the Si reconstruction surface. Research highlights: → STM and DFT are used to study the adsorption properties of Se atoms on a Si surface. → The adsorption site of Se atom on the Si surface has been identified. → The electronic effect of Se atom on the adsorbed Si surface has been ivestigaed. → The Se atom weakens the bond between two Si atom bonding with the Se atom. - Abstract: The adsorption of selenium (Se) atoms at the Si(1 1 1)-7 x 7 surface has been investigated using both scanning tunnelling microscopy (STM) and density functional theory calculations. A single Se atom prefers to adsorb at sites close to a Si adatom and bonds with this Si adatom and one of its backbonding Si atoms. The adsorption sites are referred to as A*-type sites in this article. The density of the conduction band (empty states) of the Si adatom increases as a result of the adsorption of a Se atom, which causes the Si adatom to become brighter in the empty state STM images. At the same time, the adsorption of the Se atom weakens the bonding between the Si adatom and its backbonding Si atom due to the charge transfer from them to the Se atom, and consequently destructs the ordered Si(1 1 1)-7 x 7 surface with increasing Se coverage.

  11. Effect of the valence electron concentration on the bulk modulus and chemical bonding in Ta2AC and Zr2AC (A=Al, Si, and P)

    International Nuclear Information System (INIS)

    Schneider, Jochen M.; Music, Denis; Sun Zhimei

    2005-01-01

    We have studied the effect of the valence electron concentration, on the bulk modulus and the chemical bonding in Ta 2 AC and Zr 2 AC (A=Al, Si, and P) by means of ab initio calculations. Our equilibrium volume and the hexagonal ratio (c/a) agree well (within 2.7% and 1.2%, respectively) with previously published experimental data for Ta 2 AlC. The bulk moduli of both Ta 2 AC and Zr 2 AC increase as Al is substituted with Si and P by 13.1% and 20.1%, respectively. This can be understood since the substitution is associated with an increased valence electron concentration, resulting in band filling and an extensive increase in cohesion

  12. Fabrication of Carbon Nanotube/SiO2and Carbon Nanotube/SiO2/Ag Nanoparticles Hybrids by Using Plasma Treatment

    Directory of Open Access Journals (Sweden)

    Li Haiqing

    2009-01-01

    Full Text Available Abstract Based on plasma-treated single wall carbon nanotubes (SWCNTs, SWCNT/SiO2and thiol groups-functionalized SWCNT/SiO2hybrids have been fabricated through a sol–gel process. By means of thiol groups, Ag nanoparticles have been in situ synthesized and bonded onto the SiO2shell of SWCNT/SiO2in the absence of external reducing agent, resulting in the stable carbon nanotube/SiO2/Ag nanoparticles hybrids. This strategy provides a facile, low–cost, and green methodology for the creation of carbon nanotube/inorganic oxides-metal nanoparticles hybrids.

  13. Reliable four-point flexion test and model for die-to-wafer direct bonding

    Energy Technology Data Exchange (ETDEWEB)

    Tabata, T., E-mail: toshiyuki.tabata@cea.fr; Sanchez, L.; Fournel, F.; Moriceau, H. [Univ. Grenoble Alpes, F-38000 Grenoble, France and CEA, LETI, MINATEC Campus, F-38054 Grenoble (France)

    2015-07-07

    For many years, wafer-to-wafer (W2W) direct bonding has been very developed particularly in terms of bonding energy measurement and bonding mechanism comprehension. Nowadays, die-to-wafer (D2W) direct bonding has gained significant attention, for instance, in photonics and microelectro-mechanics, which supposes controlled and reliable fabrication processes. So, whatever the stuck materials may be, it is not obvious whether bonded D2W structures have the same bonding strength as bonded W2W ones, because of possible edge effects of dies. For that reason, it has been strongly required to develop a bonding energy measurement technique which is suitable for D2W structures. In this paper, both D2W- and W2W-type standard SiO{sub 2}-to-SiO{sub 2} direct bonding samples are fabricated from the same full-wafer bonding. Modifications of the four-point flexion test (4PT) technique and applications for measuring D2W direct bonding energies are reported. Thus, the comparison between the modified 4PT and the double-cantilever beam techniques is drawn, also considering possible impacts of the conditions of measures such as the water stress corrosion at the debonding interface and the friction error at the loading contact points. Finally, reliability of a modified technique and a new model established for measuring D2W direct bonding energies is demonstrated.

  14. First-principles study of the structural and dynamic properties of the liquid and amorphous Li–Si alloys

    Energy Technology Data Exchange (ETDEWEB)

    Chiang, Han-Hsin; Kuo, Chin-Lung, E-mail: chinlung@ntu.edu.tw [Department of Materials Science and Engineering, National Taiwan University, Taipei 10617, Taiwan (China); Lu, Jian-Ming [National Center for High-Performance Computing, Tainan 74147, Taiwan (China)

    2016-01-21

    We have performed density functional theory calculations and ab initio molecular dynamics to investigate the structures and dynamic properties of the liquid and amorphous Li{sub x}Si alloys over a range of composition from x = 1.0 − 4.8. Our results show that Si atoms can form a variety of covalently bonded polyanions with diverse local bonding structures in the liquid alloys. Like in c-LiSi, Si atoms can form a continuous bond network in liquid Li{sub 1.0}Si at 1050 K, while it gradually disintegrates into many smaller Si polyanions as the Li content increases in the alloys. The average sizes of Si polyanions in these liquid alloys were found to be relatively larger than those in their crystalline counterparts, which can even persist in the highly lithiated Li{sub 4.81}Si alloy at 1500 K. Our results also show that amorphous Li{sub x}Si alloys have similar local bonding structures but a largely increased short-range order as compared to their liquid counterparts. The differences between the average coordination number of each atomic pair in amorphous solids and that in the liquids are less than 1.1. Furthermore, our calculations reveal that Li and Si atoms can exhibit very distinct dynamic behaviors in the liquids and their diffusivities appear to be largely dependent on the chemical composition of the alloys. The diffusivity of Li was found to increase with the Li content in the alloys primarily because of the reduced interactions between Li and Si atoms, while the Si diffusivity also increases due to the gradual disintegration of the strongly interconnected Si bond network. The diffusivity of Li in amorphous Li{sub x}Si was predicted to lie in the range between 10{sup −7} and 10{sup −9} cm{sup 2}/s at 300 K, which is more than 20-fold larger than that of Si over the composition range considered. Our calculations further show that the diffusivities of both Li and Si can increase by two orders of magnitude as x increases from 1.0 to 3.57 in amorphous Li

  15. Local atomic structure and chemical order in amorphous SiGe:H and SiC:H alloys

    International Nuclear Information System (INIS)

    Pisarkiewicz, T.; Stapinski, T.

    1994-01-01

    The local structure and chemical ordering in amorphous hydrogenated silicon-germanium and silicon-carbon alloys were analyzed mainly with the help of extended x-ray absorption fine structure (EXAFS) spectroscopy, Raman scattering and electron diffraction. Ge-Ge and Ge-Si distances were found to be independent of concentration and the composition of the first coordination shell around Ge is consistent with a random mixing of the two species in a-Si 1-x Ge:H alloy. The first-coordination-shell average bond lengths for Si-Si and SiC in a-Si 1-x C x :H are also constant with concentration x and the comparison of the first coordination shell composition around Si with average concentration indicates that the alloys tends to be chemically ordered. The degree of crystallinity in microcrystalline Si films determined by EXAFS is in agreement with that obtained in Raman scattering analysis. (author). 16 refs, 5 figs

  16. The diffusion bonding of advanced material

    International Nuclear Information System (INIS)

    Khan, T.I.

    2001-01-01

    As a joining process diffusion bonding has been used since early periods, and artifacts have been found which date back to 3000 years. However, over the last 20 years this joining process has been rediscovered and research has been carried out to understand the mechanisms of the process, and the application of the technique to advanced materials. This paper will review some of the reasons to why diffusion bonding may be preferred over other more conventional welding processes to join advanced alloy systems. It also describes in brief the different types of bonding processes, namely, solid-state and liquid phase bonding techniques. The paper demonstrates the application of diffusion bonding processes to join a range of dissimilar materials for instance: oxide dispersion strengthened superalloys, titanium to duplex stainless steels and engineering ceramics such as Si/sub 3/N/sub 4/ to metal alloys. The research work highlights the success and limitations of the diffusion bonding process and is based on the experience of the author and his colleagues. (author)

  17. Optical characterisation of sputtered hydrogenated amorphous silicon thin films

    International Nuclear Information System (INIS)

    Mellassi, K.; Chafik El Idrissi, M.; Chouiyakh, A.; Rjeb, A.; Barhdadi, A.

    2000-09-01

    The present work is devoted to the study of some optical properties of hydrogenated amorphous silicon (a-Si:H) thin films prepared by radio-frequency cathodic sputtering technique. It is essentially focused on investigating separately the effects of increasing partial hydrogen pressure during the deposition stage, and the effects of post deposition thermal annealing on the main optical parameters of the deposited layers (refraction index, optical gap Urbach energy, etc.). We show that low hydrogen pressures allow a saturation of the dangling bonds in the material, while high pressures lead to the creation of new defects. We also show that thermal annealing under moderate temperatures allows a good improvement of the structural quality of deposited films. (author)

  18. Joining of SiC/SiCf ceramic matrix composites for fusion reactor blanket applications

    International Nuclear Information System (INIS)

    Colombo, P.; Riccardi, B.; Donato, A.; Scarinci, G.

    2000-01-01

    Using a preceramic polymer, joints between SiC/SiC f ceramic matrix composites were obtained. The polymer, upon pyrolysis at high temperature, transforms into a ceramic material and develops an adhesive bonding with the composite. The surface morphology of 2D and 3D SiC/SiC f composites did not allow satisfactory results to be obtained by a simple application of the method initially developed for monolithic SiC bodies, which employed the use of a pure silicone resin. Thus, active or inert fillers were mixed with the preceramic polymer, in order to reduce its volumetric shrinkage which occurs during pyrolysis. In particular, the joints realized using the silicone resin with Al-Si powder as reactive additive displayed remarkable shear strength (31.6 MPa maximum). Large standard deviation for the shear strength has nevertheless been measured. The proposed joining method is promising for the realization of fusion reactor blanket structures, even if presently the measured strength values are not fully satisfactory

  19. Rapid thermally annealed plasma deposited SiNx:H thin films: Application to metal-insulator-semiconductor structures with Si, In0.53Ga0.47As, and InP

    International Nuclear Information System (INIS)

    Martil, I.; Prado, A. del; San Andres, E.; Gonzalez Diaz, G.; Martinez, F.L.

    2003-01-01

    We present in this article a comprehensive study of rapid thermal annealing (RTA) effects on the physical properties of SiN x :H thin films deposited by the electron cyclotron resonance plasma method. Films of different as-deposited compositions (defined in this article as the nitrogen to silicon ratio, x=N/Si) were analyzed: from Si-rich (x=0.97) to N-rich (x=1.6) films. The evolution of the composition, bonding configuration, and paramagnetic defects with the annealing temperature are explained by means of different network bond reactions that take place depending on the as-deposited film composition. All the analyzed films release hydrogen, while Si-rich and near-stoichiometric (x=1.43) ones also lose nitrogen upon annealing. These films were used to make Al/SiN x :H/semiconductor devices with Si, In 0.53 Ga 0.47 As, and InP. After RTA treatments, the electrical properties of the three different SiN x :H/semiconductor interfaces can be explained, noting the microstructural modifications that SiN x :H experiences upon annealing

  20. Hydrogen isotopic substitution experiments in nanostructured porous silicon

    International Nuclear Information System (INIS)

    Palacios, W.D.; Koropecki, R.R.; Arce, R.D.; Busso, A.

    2008-01-01

    Nanostructured porous silicon is usually prepared by electrochemical anodization of monocrystalline silicon using a fluorine-rich electrolyte. As a result of this process, the silicon atoms conserve their original crystalline location, and many of the dangling bonds appearing on the surface of the nanostructure are saturated by hydrogen coming from the electrolyte. This work presents an IR study of the effects produced by partial substitution of water in the electrolytic solution by deuterium oxide. The isotopic effects on the IR spectra are analyzed for the as-prepared samples and for the samples subjected to partial thermal effusion of hydrogen and deuterium. We demonstrate that, although deuterium is chemically indistinguishable from hydrogen, it presents a singular behaviour when used in porous silicon preparation. We found that deuterium preferentially bonds forming Si-DH groups. A possible explanation of the phenomenon is presented, based on the different diffusivities of hydrogen and deuterium

  1. Hydrogen isotopic substitution experiments in nanostructured porous silicon

    Energy Technology Data Exchange (ETDEWEB)

    Palacios, W.D. [Facultad de Ciencias Exactas y Naturales y Agrimensura - (UNNE), Avenida Libertad 5500, 3400 Corrientes (Argentina); Koropecki, R.R. [INTEC (CONICET-UNL), Gueemes 3450, 3000 Santa Fe (Argentina)], E-mail: rkoro@intec.ceride.gov.ar; Arce, R.D. [INTEC (CONICET-UNL), Gueemes 3450, 3000 Santa Fe (Argentina); Busso, A. [Facultad de Ciencias Exactas y Naturales y Agrimensura - (UNNE), Avenida Libertad 5500, 3400 Corrientes (Argentina)

    2008-04-30

    Nanostructured porous silicon is usually prepared by electrochemical anodization of monocrystalline silicon using a fluorine-rich electrolyte. As a result of this process, the silicon atoms conserve their original crystalline location, and many of the dangling bonds appearing on the surface of the nanostructure are saturated by hydrogen coming from the electrolyte. This work presents an IR study of the effects produced by partial substitution of water in the electrolytic solution by deuterium oxide. The isotopic effects on the IR spectra are analyzed for the as-prepared samples and for the samples subjected to partial thermal effusion of hydrogen and deuterium. We demonstrate that, although deuterium is chemically indistinguishable from hydrogen, it presents a singular behaviour when used in porous silicon preparation. We found that deuterium preferentially bonds forming Si-DH groups. A possible explanation of the phenomenon is presented, based on the different diffusivities of hydrogen and deuterium.

  2. Investigation of ball bond integrity for 0.8 mil (20 microns) diameter gold bonding wire on low k die in wire bonding technology

    Science.gov (United States)

    Kudtarkar, Santosh Anil

    Microelectronics technology has been undergoing continuous scaling to accommodate customer driven demand for smaller, faster and cheaper products. This demand has been satisfied by using novel materials, design techniques and processes. This results in challenges for the chip connection technology and also the package technology. The focus of this research endeavor was restricted to wire bond interconnect technology using gold bonding wires. Wire bond technology is often regarded as a simple first level interconnection technique. In reality, however, this is a complex process that requires a thorough understanding of the interactions between the design, material and process variables, and their impact on the reliability of the bond formed during this process. This research endeavor primarily focused on low diameter, 0.8 mil thick (20 mum) diameter gold bonding wire. Within the scope of this research, the integrity of the ball bond formed by 1.0 mil (25 mum) and 0.8 mil (20 mum) diameter wires was compared. This was followed by the evaluation of bonds formed on bond pads having doped SiO2 (low k) as underlying structures. In addition, the effect of varying the percentage of the wire dopant, palladium and bonding process parameters (bonding force, bond time, ultrasonic energy) for 0.8 mil (20 mum) bonding wire was also evaluated. Finally, a degradation empirical model was developed to understand the decrease in the wire strength. This research effort helped to develop a fundamental understanding of the various factors affecting the reliability of a ball bond from a design (low diameter bonding wire), material (low k and bonding wire dopants), and process (wire bonding process parameters) perspective for a first level interconnection technique, namely wire bonding. The significance of this research endeavor was the systematic investigation of the ball bonds formed using 0.8 mil (20 microm) gold bonding wire within the wire bonding arena. This research addressed low k

  3. GeSn-on-insulator substrate formed by direct wafer bonding

    Energy Technology Data Exchange (ETDEWEB)

    Lei, Dian; Wang, Wei; Gong, Xiao, E-mail: elegong@nus.edu.sg, E-mail: yeo@ieee.org; Yeo, Yee-Chia, E-mail: elegong@nus.edu.sg, E-mail: yeo@ieee.org [Department of Electrical and Computer Engineering, National University of Singapore, Singapore 117576 (Singapore); Lee, Kwang Hong; Wang, Bing [Low Energy Electronic Systems (LEES), Singapore MIT Alliance for Research and Technology (SMART), 1 CREATE Way, #10-01 CREATE Tower, Singapore 138602 (Singapore); Bao, Shuyu [Low Energy Electronic Systems (LEES), Singapore MIT Alliance for Research and Technology (SMART), 1 CREATE Way, #10-01 CREATE Tower, Singapore 138602 (Singapore); School of Electrical and Electronic Engineering, Nanyang Technological University, 50 Nanyang Avenue, Singapore 639798 (Singapore); Tan, Chuan Seng [School of Electrical and Electronic Engineering, Nanyang Technological University, 50 Nanyang Avenue, Singapore 639798 (Singapore)

    2016-07-11

    GeSn-on-insulator (GeSnOI) on Silicon (Si) substrate was realized using direct wafer bonding technique. This process involves the growth of Ge{sub 1-x}Sn{sub x} layer on a first Si (001) substrate (donor wafer) followed by the deposition of SiO{sub 2} on Ge{sub 1-x}Sn{sub x}, the bonding of the donor wafer to a second Si (001) substrate (handle wafer), and removal of the Si donor wafer. The GeSnOI material quality is investigated using high-resolution transmission electron microscopy, high-resolution X-ray diffraction (HRXRD), atomic-force microscopy, Raman spectroscopy, and spectroscopic ellipsometry. The Ge{sub 1-x}Sn{sub x} layer on GeSnOI substrate has a surface roughness of 1.90 nm, which is higher than that of the original Ge{sub 1-x}Sn{sub x} epilayer before transfer (surface roughness is 0.528 nm). The compressive strain of the Ge{sub 1-x}Sn{sub x} film in the GeSnOI is as low as 0.10% as confirmed using HRXRD and Raman spectroscopy.

  4. Cavity-assisted quantum computing in a silicon nanostructure

    International Nuclear Information System (INIS)

    Tang Bao; Qin Hao; Zhang Rong; Xue Peng; Liu Jin-Ming

    2014-01-01

    We present a scheme of quantum computing with charge qubits corresponding to one excess electron shared between dangling-bond pairs of surface silicon atoms that couple to a microwave stripline resonator on a chip. By choosing a certain evolution time, we propose the realization of a set of universal single- and two-qubit logical gates. Due to its intrinsic stability and scalability, the silicon dangling-bond charge qubit can be regarded as one of the most promising candidates for quantum computation. Compared to the previous schemes on quantum computing with silicon bulk systems, our scheme shows such advantages as a long coherent time and direct control and readout. (general)

  5. The effect of Si content on the fracture toughness of CrAlN/Si3N4 coatings

    International Nuclear Information System (INIS)

    Liu, S.; Wheeler, J. M.; Davis, C. E.; Clegg, W. J.; Zeng, X. T.

    2016-01-01

    CrAlN/Si 3 N 4 nanocomposite coatings with different Si contents were deposited to understand how Si influences the microstructure and mechanical behaviour of the coatings, in particular, the fracture toughness. The coating composition, chemical bonding, microstructure, and mechanical properties were studied by energy dispersive spectroscopy, x-ray photoelectron spectroscopy, x-ray diffraction, and nanoindentation, respectively. Using a micro double cantilever beam sample, it was found that the fracture toughness of CrAlN/Si 3 N 4 coatings was higher than that of both the CrN and CrAlN coatings and increased with increasing Si content. Cross-sectional transmission electron microscopy suggested that this was caused by the suppression of cracking at columnar boundaries

  6. Nanodiamond resonators fabricated on 8″ Si substrates using adhesive wafer bonding

    Science.gov (United States)

    Lebedev, V.; Lisec, T.; Yoshikawa, T.; Reusch, M.; Iankov, D.; Giese, C.; Žukauskaitė, A.; Cimalla, V.; Ambacher, O.

    2017-06-01

    In this work, the adhesive wafer bonding of diamond thin films onto 8″ silicon substrates is reported. In order to characterize bonded nano-crystalline diamond layers, vibrometry and interferometry studies of micro-fabricated flexural beam and disk resonators were carried out. In particular, surface topology along with resonant frequencies, eigenmodes and mechanical quality factors were recorded and analyzed in order to obtain physical parameters of the transferred films. The vibration properties of the bonded resonators were compared to those fabricated directly on 3″ silicon substrates.

  7. Effect of CHF3 Plasma Treatment on the Characteristics of SiCOH Low-k Film

    International Nuclear Information System (INIS)

    Xing Zhenyu; Ye Chao; Yuan Jing; Xu Yijun; Ning Zhaoyuan

    2009-01-01

    The characteristics of SiCOH low dielectric constant film treated by a trifluromethane (CHF 3 ) electron cyclotron resonance (ECR) plasma was investigated. The flat-band voltage V FB and leakage current of the Cu/SiCOH/Si structure, and the hydrophobic property of the SiCOH film were obtained by the measurements of capacitance-voltage, current-voltage and water contact angle. The structures of the SiCOH film were also analyzed by Fourier transform infrared spectroscopy and atomic force microscopy. The CHF 3 plasma treatment of the SiCOH film led to a reduction in both the flat-band voltage V FB shift and leakage current of the Cu/SiCOH/Si structure, a decrease in surface roughness, and a deterioration of the hydrophobic property. The changes in the film's characteristics were related to the formation of Si-F bond, the increase in Si-OH bond, and the C:F deposition at the surface of the SiCOH film.

  8. C-H and C-C activation of n -butane with zirconium hydrides supported on SBA15 containing N-donor ligands: [(≡SiNH-)(≡SiX-)ZrH2], [(≡SiNH-)(≡SiX-)2ZrH], and[(≡SiN=)(≡SiX-)ZrH] (X = -NH-, -O-). A DFT study

    KAUST Repository

    Pasha, Farhan Ahmad

    2014-07-01

    Density functional theory (DFT) was used to elucidate the mechanism of n-butane hydrogenolysis (into propane, ethane, and methane) on well-defined zirconium hydrides supported on SBA15 coordinated to the surface via N-donor surface pincer ligands: [(≡SiNH-)(≡SiO-)ZrH2] (A), [(≡SiNH-)2ZrH2] (B), [(≡SiNH-)(≡SiO-) 2ZrH] (C), [(≡SiNH-)2(≡SiO-)ZrH] (D), [(≡SiN=)(≡Si-O-)ZrH] (E), and [(≡SiN=)(≡SiNH-)ZrH] (F). The roles of these hydrides have been investigated in C-H/C-C bond activation and cleavage. The dihydride A linked via a chelating [N,O] surface ligand was found to be more active than B, linked to the chelating [N,N] surface ligand. Moreover, the dihydride zirconium complexes are also more active than their corresponding monohydrides C-F. The C-C cleavage step occurs preferentially via β-alkyl transfer, which is the rate-limiting step in the alkane hydrogenolysis. The energetics of the comparative pathways over the potential energy surface diagram (PES) reveals the hydrogenolysis of n-butane into propane and ethane. © 2014 American Chemical Society.

  9. Influence wt.% of SiC and borax on the mechanical properties of AlSi-Mg-TiB-SiC composite by the method of semi solid stir casting

    Science.gov (United States)

    Bhiftime, E. I.; Guterres, Natalino F. D. S.; Haryono, M. B.; Sulardjaka, Nugroho, Sri

    2017-04-01

    SiC particle reinforced metal matrix composites (MMCs) with solid semi stir casting method is becoming popular in recent application (automotive, aerospace). Stirring the semi solid condition is proven to enhance the bond between matrix and reinforcement. The purpose of this study is to investigate the effect of the SiC wt.% and the addition of borax on mechanical properties of composite AlSi-Mg-TiB-SiC and AlSi-Mg-TiB-SiC/Borax. Specimens was tested focusing on the density, porosity, tensile test, impact test microstructure and SEM. AlSi is used as a matrix reinforced by SiC with percentage variations (10, 15, 20 wt.%). Giving wt.% Borax which is the ratio of 1: 4 between wt.% SiC. The addition of 1.5% of TiB gives grain refinement. The use of semi-solid stir casting method is able to increase the absorption of SiC particles into a matrix AlSi evenly. The improved composite presented here can be used as a guideline to make a new composite.

  10. Sulfur passivation for the formation of Si-terminated Al{sub 2}O{sub 3/}SiGe(0 0 1) interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Sardashti, Kasra [Department of Chemistry and Biochemistry, University of California, San Diego, La Jolla, CA (United States); Materials Science and Engineering Program, University of California, San Diego, La Jolla, CA (United States); Hu, Kai-Ting [Department of Chemistry and Biochemistry, University of California, San Diego, La Jolla, CA (United States); Department of Mechanical and Aerospace Engineering, University of California, San Diego, La Jolla, CA (United States); Tang, Kechao [Department of Materials Science and Engineering, Stanford University, CA (United States); Park, Sangwook; Kim, Hyonwoong [Department of Chemistry and Biochemistry, University of California, San Diego, La Jolla, CA (United States); Materials Science and Engineering Program, University of California, San Diego, La Jolla, CA (United States); Madisetti, Shailesh [Department of Nanoscale Science and Engineering, University at Albany—State University of New York, Albany, NY (United States); McIntyre, Paul [Department of Materials Science and Engineering, Stanford University, CA (United States); Oktyabrsky, Serge [Department of Nanoscale Science and Engineering, University at Albany—State University of New York, Albany, NY (United States); Siddiqui, Shariq; Sahu, Bhagawan [TD Research, GLOBALFOUNDRIES USA, Inc., Albany, NY (United States); Yoshida, Noami; Kachian, Jessica [Applied Materials, Inc., Santa Clara, CA (United States); Kummel, Andrew, E-mail: akummel@ucsd.edu [Department of Chemistry and Biochemistry, University of California, San Diego, La Jolla, CA (United States)

    2016-03-15

    Graphical abstract: - Highlights: • Effect of wet sulfur passivation on the electrical properties of Al{sub 2}O{sub 3}/SiGe(0 0 1) interfaces has been determined. • EOT of 2.1 nm has been achieved for ALD Al{sub 2}O{sub 3} deposited directly on SiGe(0 0 1) surfaces. • Sulfur passivation has been found to passivate the Al{sub 2}O{sub 3} interface with Si−O−Al bonds. • Sulfur passivation is found to significantly reduce the GeO{sub x} or Ge−O−Al content at the Al{sub 2}O{sub 3}/SiGe interface therefore improving the reliability. • Sulfur passivation extends the surface stability prior to oxide ALD to up to an hour with no dramatic change in D{sub it}, C{sub ox} or V{sub FB} of the resulting devices. - Abstract: Sulfur passivation is used to electrically and chemically passivate the silicon–germanium (SiGe) surfaces before and during the atomic layer deposition (ALD) of aluminum oxide (Al{sub 2}O{sub 3}). The electrical properties of the interfaces were examined by variable frequency capacitance–voltage (C–V) spectroscopy. Interface compositions were determined by angle-resolved X-ray photoelectron spectroscopy (AR-XPS). The sulfur adsorbs to a large fraction of surface sites on the SiGe(0 0 1) surface, protecting the surface from deleterious surface reactions during processing. Sulfur passivation (a) improved the air stability of the cleaned surfaces prior to ALD, (b) increased the stability of the surface during high-temperature deposition, and (c) increased the Al{sub 2}O{sub 3} ALD nucleation density on SiGe, thereby lowering the leakage current. S passivation suppressed formation of Ge−O bonds at the interface, leaving the majority of the Al{sub 2}O{sub 3}–SiGe interface terminated with direct Si−O−Al bonding.

  11. Fabrication of free standing LiNbO3 single crystal micro-platelets and their integration to Si-on-insulator platforms

    International Nuclear Information System (INIS)

    Lee, Yoo Seung; Lee, Sang-Shin; Lee, Wan-Gyu; Steier, William H.

    2011-01-01

    Free standing single crystal LiNbO 3 micro-platelets (mm long and 1 μm thick) have been obtained from a z-cut LiNbO 3 wafer by ion implantation and thermal treatment. X-ray diffraction measurement has proved that they have a single crystal structure. Their surface roughness and film quality have been investigated by atomic force microscope and field emission scanning electron microscope. These micro-platelets are transferable and bondable to other materials which require material properties of LiNbO 3 . They have been transferred, positioned and bonded to SiO 2 /LiNbO 3 , SiO 2 /Si, and Si-on-insulator (SOI: Si/SiO 2 /Si) by direct bonding method with optimum annealing conditions. For SiO 2 /Si and SOI substrates, there were large thermal mismatch between LiNbO 3 and Si. They were, however, bonded at high temperature since these ultra thin micro-platelets were flexible and stretchable. Finally, to realize multifunctional SOI applications, a hybrid structure of LiNbO 3 film and Si waveguide has been demonstrated.

  12. Fabrication of All-SiC Fiber-Optic Pressure Sensors for High-Temperature Applications.

    Science.gov (United States)

    Jiang, Yonggang; Li, Jian; Zhou, Zhiwen; Jiang, Xinggang; Zhang, Deyuan

    2016-10-17

    Single-crystal silicon carbide (SiC)-based pressure sensors can be used in harsh environments, as they exhibit stable mechanical and electrical properties at elevated temperatures. A fiber-optic pressure sensor with an all-SiC sensor head was fabricated and is herein proposed. SiC sensor diaphragms were fabricated via an ultrasonic vibration mill-grinding (UVMG) method, which resulted in a small grinding force and low surface roughness. The sensor head was formed by hermetically bonding two layers of SiC using a nickel diffusion bonding method. The pressure sensor illustrated a good linearity in the range of 0.1-0.9 MPa, with a resolution of 0.27% F.S. (full scale) at room temperature.

  13. Electrochemical characteristics of nc-Si/SiC composite for anode electrode of lithium ion batteries

    International Nuclear Information System (INIS)

    Jeon, Bup Ju; Lee, Joong Kee

    2014-01-01

    Graphical abstract: Cycling performances and coulombic efficiencies of the nc-Si/SiC composite anodes at different CH 4 /SiH 4 mole ratios. -- Highlights: • Our work has focused on irreversible discharge capacity and capacity retention of nc-Si/SiC composite particles. • Particles comprised a mixed construction of nc-Si/SiC structure with dual phases. • The SiC phase acted as retarding media, leading to enhanced cycle stability. -- Abstract: nc-Si/SiC composite particles were prepared as an anode material for lithium ion batteries using a plasma jet with DC arc discharge. The composition of the nc-Si/SiC composite particles was controlled by setting the mole ratio of CH 4 and SiH 4 precursor gases. X-ray diffraction, TEM images, and Raman shift analyses revealed that the synthesized nc-Si/SiC composite particles comprised a construction of nano-nocaled structure with crystalline phases of active silicon, highly disordered amorphous carbon of graphite and crystalline phases of β-SiC. In the experimental range examined, the nc-Si/SiC composite particles showed good coulombic efficiency in comparison with particles high Si–Si bonding content due to the interplay of particles with a small proportion of carbon and the buffering effect against volume expansion by structural stabilization, and played a role as retarding media for the rapid electrochemical reactions of the SiC crystal against lithium

  14. Electrochemical characteristics of nc-Si/SiC composite for anode electrode of lithium ion batteries

    Energy Technology Data Exchange (ETDEWEB)

    Jeon, Bup Ju [Department of Energy Resources, Shinhan University, 233-1, Sangpae-dong, Dongducheon, Gyeonggi-do, 483-777 (Korea, Republic of); Lee, Joong Kee, E-mail: leejk@kist.re.kr [Advanced Energy Materials Processing Laboratory, Center for Energy Convergence Research, Green City Technology Institute, Korea Institute of Science and Technology, Hwarangno 14-gil 5, Seongbuk-gu, Seoul 136-791 (Korea, Republic of)

    2014-03-25

    Graphical abstract: Cycling performances and coulombic efficiencies of the nc-Si/SiC composite anodes at different CH{sub 4}/SiH{sub 4} mole ratios. -- Highlights: • Our work has focused on irreversible discharge capacity and capacity retention of nc-Si/SiC composite particles. • Particles comprised a mixed construction of nc-Si/SiC structure with dual phases. • The SiC phase acted as retarding media, leading to enhanced cycle stability. -- Abstract: nc-Si/SiC composite particles were prepared as an anode material for lithium ion batteries using a plasma jet with DC arc discharge. The composition of the nc-Si/SiC composite particles was controlled by setting the mole ratio of CH{sub 4} and SiH{sub 4} precursor gases. X-ray diffraction, TEM images, and Raman shift analyses revealed that the synthesized nc-Si/SiC composite particles comprised a construction of nano-nocaled structure with crystalline phases of active silicon, highly disordered amorphous carbon of graphite and crystalline phases of β-SiC. In the experimental range examined, the nc-Si/SiC composite particles showed good coulombic efficiency in comparison with particles high Si–Si bonding content due to the interplay of particles with a small proportion of carbon and the buffering effect against volume expansion by structural stabilization, and played a role as retarding media for the rapid electrochemical reactions of the SiC crystal against lithium.

  15. Effects of interstitial additions on the structure of Ti5Si3

    International Nuclear Information System (INIS)

    Williams, J. J.; Kramer, M. J.; Akinc, M.; Malik, S. K.

    2000-01-01

    Changes in the structure of Ti 5 Si 3 were measured by x-ray and neutron diffraction as carbon, nitrogen, or oxygen atoms were systematically incorporated into the lattice. Additionally, the lattice parameters and variable atomic positions of pure Ti 5 Si 3 were determined to be a=7.460 Aa, c=5.152 Aa, x Ti =0.2509, and x Si =0.6072. The measured trends in lattice parameters as carbon, nitrogen, or oxygen atoms were added to Ti 5 Si 3 showed that most of the previous studies on supposedly pure Ti 5 Si 3 were actually contaminated by these pervasive light elements. Also, oxygen and carbon additions were shown to strongly draw in the surrounding titanium atoms--evidence for bonding between these atoms. The bonding changes that occurred on addition of carbon, nitrogen, or oxygen acted to decrease the measured anisotropic properties of Ti 5 Si 3 , such as thermal expansion. (c) 2000 Materials Research Society

  16. Origin of temperature-induced low friction of sputtered Si-containing amorphous carbon coatings

    International Nuclear Information System (INIS)

    Jantschner, O.; Field, S.K.; Holec, D.; Fian, A.; Music, D.; Schneider, J.M.; Zorn, K.; Mitterer, C.

    2015-01-01

    This work reports on a tribological study of magnetron-sputtered silicon-containing amorphous carbon thin films vs. their alumina counterparts. Temperature cycling during ball-on-disk tests in humid air revealed a decrease in the coefficient of friction from 0.3 to <0.02 beyond 240 ± 15 °C. Systematic variation of the environment confirmed oxygen to be responsible for the low friction. X-ray photoelectron spectroscopy of the wear tracks indicates oxidation of Si-C bonds and formation of Si-O-C bonds, followed by further oxidation to SiO 2 above 450 °C. Ab initio molecular dynamics simulations of gas interactions with the a-C surface revealed dissociation of O 2 and the formation of oxides. Additional density functional theory calculations of Si incorporation into a graphene layer, resembling the surface of the film, showed preferential attraction of gaseous species (H, O, -OH, H 2 O), to Si-sites as compared to C-sites. Hence, the temperature- and atmosphere-induced changes in friction coefficient can be understood based on correlative X-ray photoelectron spectroscopy and ab initio data: the formation of Si-O-C bonds stemming from a reaction of the as-deposited coating with atmosphere in the tribological contact is observed by theory and experiment

  17. Beyond sixfold coordinated Si in SiO2 glass at ultrahigh pressures.

    Science.gov (United States)

    Prescher, Clemens; Prakapenka, Vitali B; Stefanski, Johannes; Jahn, Sandro; Skinner, Lawrie B; Wang, Yanbin

    2017-09-19

    We investigated the structure of SiO 2 glass up to 172 GPa using high-energy X-ray diffraction. The combination of a multichannel collimator with diamond anvil cells enabled the measurement of structural changes in silica glass with total X-ray diffraction to previously unachievable pressures. We show that SiO 2 first undergoes a change in Si-O coordination number from fourfold to sixfold between 15 and 50 GPa, in agreement with previous investigations. Above 50 GPa, the estimated coordination number continuously increases from 6 to 6.8 at 172 GPa. Si-O bond length shows first an increase due to the fourfold to sixfold coordination change and then a smaller linear decrease up to 172 GPa. We reconcile the changes in relation to the oxygen-packing fraction, showing that oxygen packing decreases at ultrahigh pressures to accommodate the higher than sixfold Si-O coordination. These results give experimental insight into the structural changes of silicate glasses as analogue materials for silicate melts at ultrahigh pressures.

  18. Enhancement of sp3 hybridized C in amorphous carbon films by Ar ion bombardment and Si incorporation

    International Nuclear Information System (INIS)

    Jung, Hae-Suk; Park, Hyung-Ho; Mendieta, I.R.; Smith, D.A.

    2003-01-01

    We report an effective method of increasing the sp 3 hybridization fraction in sputtered amorphous carbon (a-C) film by the combination of Ar ion bombardment and Si incorporation. In the deposition of an a-C film, Ar ion bombardment by controlling the applied bias voltage plays a role in creating high stress in film and causes the local bonding configuration to change to a sp 3 hybridized bond. Simultaneously, the incorporated Si in an a-C network breaks the sp 2 hybridized bonded ring and promotes the formation of a sp 3 hybridized bond. This enhancement of the sp 3 hybridized bonding characteristic is maximized for an a-C film with 23 at. % of Si and 100-150 V of applied bias voltage. In this region, the increase of resistivity, optical band gap, and mechanical hardness of a-C is attributed to the reduction of the sp 2 hybridized bonded ring and increased fraction of the sp 3 hybridized bond. However, at a higher bias voltage above 150 V, the enhancement effect is reduced due to the resputtering and thermally activated reconversion of a sp 3 to a sp 2 hybridized bond

  19. γ-radiation resistance of amorphous films of a-Si1-xGex:H solid solution

    International Nuclear Information System (INIS)

    Najafov, B.A.; Isakov, G.I.; Figarov, V.R.

    2004-01-01

    Full text: a-Si 1-x Ge x :H solid solution amorphous films (with x=0.4; 0.7, H=17 at. %) were fabricated by the plasma-chemical deposition method 1 μm thick, at the substrate temperature of 200 deg. C, the rate of deposition was 0.1 A /s, and the distance between the target and the substrate was L∼25 cm. The dispersion process was conducted in a hydrogenous plasma medium, that had been obtained with the use of a magnetron and a RF field. Taken ESR spectra of a-Si 1-x Ge x :H at 80 K were asymmetric in form, inasmuch as they were composed of two kinds relating to free bonds of Si and Ge, respectively. At the same time the observed signal was not a simple superposition of the two signals (for Si and for Ge), since they violently interacted with each other and the resulting signal in the intervening interval aimed to assume the form of a sole line. Because of this the observed spectrum on the left and on the right could be depicted by a superposition of the two signal: with g-factor of g=2.004-2.006 and the line width of 51-65 G and with g=2.018-2.022 and 73-86 G relating to the silicon and germanium free bonds, respectively. In this way it could be evaluated densities of Si and Ge free bonds, taken separately. But in accordance with computation of molecular orbitals in a-Si 1-x Ge x :H, the presence of atoms, adjacent to the orbitals, almost does not alter g-value of ESR-signals from both Si and Ge free bonds. By the IR absorption spectrum determining a number of Si-H bonds, and also a number of Ge-H bonds, it may assert that a number of Ge free bonds is 8-10 times larger than that of Si. It is proved that in a-Si 1 x Ge x : H films H atoms are mainly bound to Si atoms and so a total number of H is reduced with increasing of Ge content. That stands for the density of Ge free bonds decreases a number of H atoms, bound to Ge, but it does not a number of H atoms, bound to Si. This fact is also confirmed by ESR investigations. ESR investigations in a-Si 1-x Ge x :H

  20. A Three-Step Atomic Layer Deposition Process for SiN x Using Si2Cl6, CH3NH2, and N2 Plasma.

    Science.gov (United States)

    Ovanesyan, Rafaiel A; Hausmann, Dennis M; Agarwal, Sumit

    2018-06-06

    We report a novel three-step SiN x atomic layer deposition (ALD) process using Si 2 Cl 6 , CH 3 NH 2 , and N 2 plasma. In a two-step process, nonhydrogenated chlorosilanes such as Si 2 Cl 6 with N 2 plasmas lead to poor-quality SiN x films that oxidize rapidly. The intermediate CH 3 NH 2 step was therefore introduced in the ALD cycle to replace the NH 3 plasma step with a N 2 plasma, while using Si 2 Cl 6 as the Si precursor. This three-step process lowers the atomic H content and improves the film conformality on high-aspect-ratio nanostructures as Si-N-Si bonds are formed during a thermal CH 3 NH 2 step in addition to the N 2 plasma step. During ALD, the reactive surface sites were monitored using in situ surface infrared spectroscopy. Our infrared spectra show that, on the post-N 2 plasma-treated SiN x surface, Si 2 Cl 6 reacts primarily with the surface -NH 2 species to form surface -SiCl x ( x = 1, 2, or 3) bonds, which are the reactive sites during the CH 3 NH 2 cycle. In the N 2 plasma step, reactive -NH 2 surface species are created because of the surface H available from the -CH 3 groups. At 400 °C, the SiN x films have a growth per cycle of ∼0.9 Å with ∼12 atomic percent H. The films grown on high-aspect-ratio nanostructures have a conformality of ∼90%.

  1. Ductile mode grinding of reaction-bonded silicon carbide mirrors.

    Science.gov (United States)

    Dong, Zhichao; Cheng, Haobo

    2017-09-10

    The demand for reaction-bonded silicon carbide (RB-SiC) mirrors has escalated recently with the rapid development of space optical remote sensors used in astronomy or Earth observation. However, RB-SiC is difficult to machine due to its high hardness. This study intends to perform ductile mode grinding to RB-SiC, which produces superior surface integrity and fewer subsurface damages, thus minimizing the workload of subsequent lapping and polishing. For this purpose, a modified theoretical model for grain depth of cut of grinding wheels is presented, which correlates various processing parameters and the material characteristics (i.e., elastic module) of a wheel's bonding matrix and workpiece. Ductile mode grinding can be achieved as the grain depth of cut of wheels decreases to be less than the critical cut depth of workpieces. The theoretical model gives a roadmap to optimize the grinding parameters for ductile mode grinding of RB-SiC and other ultra-hard brittle materials. Its feasibility was validated by experiments. With the optimized grinding parameters for RB-SiC, the ductile mode grinding produced highly specular surfaces (with roughness of ∼2.2-2.8  nm Ra), which means the material removal mechanism of RB-SiC is dominated by plastic deformation rather than brittle fracture. Contrast experiments were also conducted on fused silica, using the same grinding parameters; this produced only very rough surfaces, which further validated the feasibility of the proposed model.

  2. Experimental observations of the chemistry of the SiO2/Si interface

    Science.gov (United States)

    Grunthaner, F. J.; Maserjian, J.

    1977-01-01

    Changes in silicon surface preparation prior to thermal oxidation are shown to leave a signature by altering the final SiO2/Si interface structure. Surface analytical techniques, including XPS, static SIMS, ion milling, and newly developed wet-chemical profiling procedures are used to obtain detailed information on the chemical structure of the interface. The oxides are shown to be essentially SiO2 down to a narrow transitional interface layer (3-7 A). A number of discrete chemical species are observed in this interface layer, including different silicon bonds (e.g., C-, OH-, H-) and a range of oxidation states of silicon (0 to +4). The effect of surface preparation and the observed chemical species are correlated with oxide growth rate, surface-state density, and flatband shifts after irradiation.

  3. Endotaxially stabilized B2-FeSi nanodots in Si (100) via ion beam co-sputtering

    Energy Technology Data Exchange (ETDEWEB)

    Cassidy, Cathal, E-mail: c.cassidy@oist.jp; Singh, Vidyadhar; Grammatikopoulos, Panagiotis [Nanoparticles by Design Unit, Okinawa Institute of Science and Technology (OIST) Graduate University, 1919-1 Onna-Son, Okinawa 904-0495 (Japan); Kioseoglou, Joseph [Department of Physics, Aristotle University of Thessaloniki, GR-54124 Thessaloniki (Greece); Lal, Chhagan [Department of Physics, University of Rajasthan, Jaipur, Rajasthan 302005 (India); Sowwan, Mukhles, E-mail: mukhles@oist.jp [Nanoparticles by Design Unit, Okinawa Institute of Science and Technology (OIST) Graduate University, 1919-1 Onna-Son, Okinawa 904-0495 (Japan); Nanotechnology Research Laboratory, Al-Quds University, East Jerusalem, P.O. Box 51000, Palestine (Country Unknown)

    2014-04-21

    We report on the formation of embedded B2-FeSi nanodots in [100]-oriented Si substrates, and investigate the crystallographic mechanism underlying the stabilization of this uncommon, bulk-unstable, phase. The nanodots were approximately 10 nm in size, and were formed by iron thin film deposition and subsequent annealing. Cross-sectional transmission electron microscopy, energy loss spectroscopy mapping, and quantitative image simulation and analysis were utilized to identify the phase, strain, and orientational relationship of the nanodots to the host silicon lattice. X-ray photoelectron spectroscopy was utilized to analyze the surface composition and local bonding. Elasticity calculations yielded a nanodot residual strain value of −18%. Geometrical phase analysis graphically pinpointed the positions of misfit dislocations, and clearly showed the presence of pinned (11{sup ¯}1{sup ¯}){sub Si}//(100){sub FeSi}, and unpinned (2{sup ¯}42){sub Si}//(010){sub FeSi}, interfaces. This partial endotaxy in the host silicon lattice was the mechanism that stabilized the B2-FeSi phase.

  4. Nucleophilicities of Lewis Bases B and Electrophilicities of Lewis Acids A Determined from the Dissociation Energies of Complexes B⋯A Involving Hydrogen Bonds, Tetrel Bonds, Pnictogen Bonds, Chalcogen Bonds and Halogen Bonds.

    Science.gov (United States)

    Alkorta, Ibon; Legon, Anthony C

    2017-10-23

    It is shown that the dissociation energy D e for the process B⋯A = B + A for 250 complexes B⋯A composed of 11 Lewis bases B (N₂, CO, HC≡CH, CH₂=CH₂, C₃H₆, PH₃, H₂S, HCN, H₂O, H₂CO and NH₃) and 23 Lewis acids (HF, HCl, HBr, HC≡CH, HCN, H₂O, F₂, Cl₂, Br₂, ClF, BrCl, H₃SiF, H₃GeF, F₂CO, CO₂, N₂O, NO₂F, PH₂F, AsH₂F, SO₂, SeO₂, SF₂, and SeF₂) can be represented to good approximation by means of the equation D e = c ' N B E A , in which N B is a numerical nucleophilicity assigned to B, E A is a numerical electrophilicity assigned to A, and c ' is a constant, conveniently chosen to have the value 1.00 kJ mol -1 here. The 250 complexes were chosen to cover a wide range of non-covalent interaction types, namely: (1) the hydrogen bond; (2) the halogen bond; (3) the tetrel bond; (4) the pnictogen bond; and (5) the chalcogen bond. Since there is no evidence that one group of non-covalent interaction was fitted any better than the others, it appears the equation is equally valid for all the interactions considered and that the values of N B and E A so determined define properties of the individual molecules. The values of N B and E A can be used to predict the dissociation energies of a wide range of binary complexes B⋯A with reasonable accuracy.

  5. Electron doping through lithium intercalation to interstitial channels in tetrahedrally bonded SiC

    Energy Technology Data Exchange (ETDEWEB)

    Sakai, Yuki [Department of Applied Physics, The University of Tokyo, 7-3-1, Hongo, Bunkyo-ku, Tokyo 113-8656 (Japan); Center for Computational Materials, Institute for Computational Engineering and Sciences, The University of Texas at Austin, Austin, Texas 78712 (United States); Oshiyama, Atsushi [Department of Applied Physics, The University of Tokyo, 7-3-1, Hongo, Bunkyo-ku, Tokyo 113-8656 (Japan)

    2015-11-07

    We report on first-principles calculations that clarify the effect of lithium atom intercalation into zinc blende 3C-silicon carbide (3C-SiC) on electronic and structural properties. Lithium atoms inside 3C-SiC are found to donate electrons to 3C-SiC that is an indication of a new way of electron doping through the intercalation. The electrons doped into the conduction band interact with lithium cations and reduce the band spacing between the original valence and conduction bands. We have also found that a silicon monovacancy in 3C-SiC promotes the lithium intercalation, showing that the vacancy generation makes SiC as a possible anode material for lithium-ion battery.

  6. Dielectric properties of PMMA-SiO2 hybrid films

    KAUST Repository

    Morales-Acosta, M. D.; Quevedo-Ló pez, Manuel Angel Quevedo; Alshareef, Husam N.; Gnade, Bruce E.; Ramí rez-Bon, Rafael

    2010-01-01

    Organic-inorganic hybrid films were synthesized by a modified sol-gel process. PMMASiO2 films were prepared using methylmethacrylate (MMA), tetraethil-orthosilicate (TEOS) as silicon dioxide source, and 3-trimetoxi-silil-propil-methacrylate (TMSPM) as coupling agent. FTIR measurements were performed on the hybrid films to confirm the presence of PMMA-SiO2 bonding. In addition, metal-insulator-metal (MIM) devices were fabricated to study the dielectric constant of the films as function of frequency (1 KHz to 1 MHz). Electrical results show a weak trend of the dielectric constant of the hybrid films with MMA molar ratio. More importantly, the PMMA-SiO2 hybrid films showed a higher dielectric constant than SiO2 and PMMA layers, which is likely due to the presence of additional C-O-C bond. © (2010) Trans Tech Publications.

  7. Dielectric properties of PMMA-SiO2 hybrid films

    KAUST Repository

    Morales-Acosta, M. D.

    2010-03-01

    Organic-inorganic hybrid films were synthesized by a modified sol-gel process. PMMASiO2 films were prepared using methylmethacrylate (MMA), tetraethil-orthosilicate (TEOS) as silicon dioxide source, and 3-trimetoxi-silil-propil-methacrylate (TMSPM) as coupling agent. FTIR measurements were performed on the hybrid films to confirm the presence of PMMA-SiO2 bonding. In addition, metal-insulator-metal (MIM) devices were fabricated to study the dielectric constant of the films as function of frequency (1 KHz to 1 MHz). Electrical results show a weak trend of the dielectric constant of the hybrid films with MMA molar ratio. More importantly, the PMMA-SiO2 hybrid films showed a higher dielectric constant than SiO2 and PMMA layers, which is likely due to the presence of additional C-O-C bond. © (2010) Trans Tech Publications.

  8. Optical properties of silicene, Si/Ag(111), and Si/Ag(110)

    Science.gov (United States)

    Hogan, C.; Pulci, O.; Gori, P.; Bechstedt, F.; Martin, D. S.; Barritt, E. E.; Curcella, A.; Prevot, G.; Borensztein, Y.

    2018-05-01

    We present a state-of-the-art study of the optical properties of free-standing silicene and of single-layer Si one- and two-dimensional (1D and 2D) nanostructures supported on Ag(110) and Ag(111) substrates. Ab initio simulations of reflectance anisotropy spectroscopy (RAS) and surface differential reflectivity spectroscopy (SDRS) applied to the clean Ag surface and Si/Ag interfaces are compared with new measurements. For Si/Ag(110), we confirm a pentagonal nanoribbon geometry, strongly bonded to the substrate, and rule out competing zigzag chain and silicenelike models. For Si/Ag(111), we reproduce the main experimental features and isolate the optical signal of the epitaxial silicene overlayer. The absorption spectrum of a silicene sheet computed including excitonic and local field effects is found to be quite similar to that calculated within an independent particle approximation and shows strong modifications when adsorbed on a Ag substrate. Important details of the computational approach are examined and the origins of the RAS and SDRS signals are explained in terms of the interface and substrate response functions. Our study does not find any evidence for Si adlayers that retain the properties of freestanding silicene.

  9. Influences of H on the Adsorption of a Single Ag Atom on Si(111-7 × 7 Surface

    Directory of Open Access Journals (Sweden)

    Lin Xiu-Zhu

    2009-01-01

    Full Text Available Abstract The adsorption of a single Ag atom on both clear Si(111-7 × 7 and 19 hydrogen terminated Si(111-7 × 7 (hereafter referred as 19H-Si(111-7 × 7 surfaces has been investigated using first-principles calculations. The results indicated that the pre-adsorbed H on Si surface altered the surface electronic properties of Si and influenced the adsorption properties of Ag atom on the H terminated Si surface (e.g., adsorption site and bonding properties. Difference charge density data indicated that covalent bond is formed between adsorbed Ag and H atoms on 19H-Si(111-7 × 7 surface, which increases the adsorption energy of Ag atom on Si surface.

  10. Deep levels in silicon–oxygen superlattices

    International Nuclear Information System (INIS)

    Simoen, E; Jayachandran, S; Delabie, A; Caymax, M; Heyns, M

    2016-01-01

    This work reports on the deep levels observed in Pt/Al 2 O 3 /p-type Si metal-oxide-semiconductor capacitors containing a silicon–oxygen superlattice (SL) by deep-level transient spectroscopy. It is shown that the presence of the SL gives rise to a broad band of hole traps occurring around the silicon mid gap, which is absent in reference samples with a silicon epitaxial layer. In addition, the density of states of the deep layers roughly scales with the number of SL periods for the as-deposited samples. Annealing in a forming gas atmosphere reduces the maximum concentration significantly, while the peak energy position shifts from close-to mid-gap towards the valence band edge. Based on the flat-band voltage shift of the Capacitance–Voltage characteristics it is inferred that positive charge is introduced by the oxygen atomic layers in the SL, indicating the donor nature of the underlying hole traps. In some cases, a minor peak associated with P b dangling bond centers at the Si/SiO 2 interface has been observed as well. (paper)

  11. Atom-resolved surface chemistry using scanning tunneling microscopy (STM) and spectroscopy (STS)

    International Nuclear Information System (INIS)

    Avouris, P.

    1989-01-01

    The author shows that by using STM and STS one can study chemistry with atomic resolution. The author uses two examples: the reaction of Si(111)-(7x7) with (a) NH 3 and (b) decaborane (DB). In case (a) the authors can directly observe the spatial distribution of the reaction. He determined which surface atoms have reacted and how the products of the reaction are distributed. He found that the different dangling-bond sites have significantly different reactivities and explain these differences in terms of the local electronic structure. In case (b) the 7x7 reconstruction is eliminated and at high temperatures, (√3 x √3) R30 degree reconstructions are observed. Depending on the amount of DB and the annealing temperature the √3 structures contain variable numbers of B and Si adatoms on T 4 -sites. Calculations show that the structure involving B adatoms, although kinetically favored, is not the lowest energy configuration. The lowest energy state involves B in a substitutional site under a Si adatom

  12. Preparation and characterization of polymer-derived amorphous silicon carbide with silicon-rich stoichiometry

    Energy Technology Data Exchange (ETDEWEB)

    Masuda, Takashi, E-mail: mtakashi@jaist.ac.jp [School of Material and Science, Japan Advanced Institute of Science and Technology, 1-1 Asahidai, Nomi, Ishikawa 923-1292 (Japan); Iwasaka, Akira [School of Material and Science, Japan Advanced Institute of Science and Technology, 1-1 Asahidai, Nomi, Ishikawa 923-1292 (Japan); Takagishi, Hideyuki [Faculty of Symbiotic System Science, Fukushima University, 1 Kanayagawa, Fukushima-shi, Fukushima 960-1296 (Japan); Shimoda, Tatsuya [School of Material and Science, Japan Advanced Institute of Science and Technology, 1-1 Asahidai, Nomi, Ishikawa 923-1292 (Japan)

    2016-08-01

    Polydihydrosilane with pendant hexyl groups was synthesized to obtain silicon-rich amorphous silicon carbide (a-SiC) films via the solution route. Unlike conventional polymeric precursors, this polymer requires neither catalysts nor oxidation for its synthesis and cross-linkage. Therefore, the polymer provides sufficient purity for the fabrication of semiconducting a-SiC. Here, we investigated the correlation of Si/C stoichiometry between the polymer and the resultant a-SiC film. The structural, optical, and electrical properties of the films with various carbon contents were also explored. Experimental results suggested that the excess carbon that did not participate in Si−C configurations was decomposed and was evaporated during polymer-to-SiC conversion. Consequently, the upper limit of the carbon in resultant a-SiC film was < 50 at.%; namely, the polymer provided silicon-rich a-SiC, whereas the conventionally used polycarbosilane inevitably provides carbon-rich one. These features of this unusual polymer open up a frontier of polymer-derived SiC and solution-processed SiC electronics. - Highlights: • Polymeric precursor solution for silicon carbide (SiC) is synthesized. • Semiconducting amorphous SiC is prepared via solution route. • The excess carbon is decomposed during cross-linking resulting in Si-rich SiC films. • The grown SiC films contain substantial amount of hydrogen atoms as SiH{sub n}/CH{sub n} entities. • Presence of CH{sub n} entities induces dangling bonds, causing poor electrical properties.

  13. Electronic Structures and Bonding Properties of Ti2AlC and Ti3AlC2

    Institute of Scientific and Technical Information of China (English)

    MIN Xinmin; REN Yi

    2007-01-01

    The relation among electronic structure, chemical bond and property of Ti2AlC, Ti3AlC2 and doping Si into Ti2AlC was studied by density function and the discrete variation (DFT-DVM) method. After adding Si into Ti2AlC, the interaction between Si and Ti is weaker than that between Al and Ti, and the strengths of ionic and covalent bonds decrease both. The ionic and covalent bonds in Ti3AlC2, especially in Ti-Al, are stronger than those in Ti2AlC. Therefore, in synthesis of Ti2AlC, the addition of Si enhances the Ti3AlC2 content instead of Ti2AlC. The density of state (DOS) shows that there is mixed conductor characteristic in Ti2AlC and Ti3AlC2. The DOS of Ti3AlC2 is much like that of Ti2AlC. Ti2SixAl1-x C has more obvious tendency to form a semiconductor than Ti2AlC, which is seen from the obvious difference of partial DOS between Si and Al3p.

  14. Fabrication of All-SiC Fiber-Optic Pressure Sensors for High-Temperature Applications

    Directory of Open Access Journals (Sweden)

    Yonggang Jiang

    2016-10-01

    Full Text Available Single-crystal silicon carbide (SiC-based pressure sensors can be used in harsh environments, as they exhibit stable mechanical and electrical properties at elevated temperatures. A fiber-optic pressure sensor with an all-SiC sensor head was fabricated and is herein proposed. SiC sensor diaphragms were fabricated via an ultrasonic vibration mill-grinding (UVMG method, which resulted in a small grinding force and low surface roughness. The sensor head was formed by hermetically bonding two layers of SiC using a nickel diffusion bonding method. The pressure sensor illustrated a good linearity in the range of 0.1–0.9 MPa, with a resolution of 0.27% F.S. (full scale at room temperature.

  15. Magnetism in Mn-nanowires and -clusters as δ-doped layers in group IV semiconductors (Si, Ge)

    Science.gov (United States)

    Simov, K. R.; Glans, P.-A.; Jenkins, C. A.; Liberati, M.; Reinke, P.

    2018-01-01

    Mn doping of group-IV semiconductors (Si/Ge) is achieved by embedding nanostructured Mn-layers in group-IV matrix. The Mn-nanostructures are monoatomic Mn-wires or Mn-clusters and capped with an amorphous Si or Ge layer. The precise fabrication of δ-doped Mn-layers is combined with element-specific detection of the magnetic signature with x-ray magnetic circular dichroism. The largest moment (2.5 μB/Mn) is measured for Mn-wires with ionic bonding character and a-Ge overlayer cap; a-Si capping reduces the moment due to variations of bonding in agreement with theoretical predictions. The moments in δ-doped layers dominated by clusters is quenched with an antiferromagnetic component from Mn-Mn bonding.

  16. Bonding of aluminium matrix composites for application in the transport industry

    International Nuclear Information System (INIS)

    Urena, A.; Gomez de Salazar, J.M.

    1993-01-01

    A discontinuously reinforced MMC containing 12 vol % SiC particles in an Al-Cu-Mg alloy (AA 2124) matrix has been diffusion bonded. Thick interlayers of different superplastic aluminium alloys (Al-Li 8090 and Al-Cu SUPRAL) were used to reduce the bonding pressure and ensure complete surface contact. Microstructural studies shown higher continuity in joints bonded with 8090 interlayer than with other alloys. Precipitation of rich-copper intermetallic was detected, after bonding, in the interlayer because diffusion of Cu from 2124 matrix. Results suggest that Li contained in the interlayer favours the partial disruption of the aluminium oxide film, making easier the solid state bonding. (orig.)

  17. Research and development of photovoltaic power system. Study on structural defects in silicon-based amorphous materials; Taiyoko hatsuden system no kenkyu kaihatsu. Amorphous silicon kei zairyo no kozo kekkan ni kansuru kenkyu

    Energy Technology Data Exchange (ETDEWEB)

    Shimizu, T [Kanazawa University, Ishikawa (Japan). Faculty of Engineering

    1994-12-01

    Described herein are the results of the FY1994 research program for structural defects of silicon-based amorphous materials for solar cells. The study on light generation defects of the a-Si:H system and rejuvenation process by annealing establishes the effects of light irradiation time on changed neutral dangling bond density as a result of light irradiation at varying temperature of 77K, room temperature and 393K. The study on annealing to rejuvenate light generation defects of various types of a-Si-H systems establishes the activation energy distribution with respect to annealing to remove light-induced defects, showing that hydrogen affects the distribution of light-induced defects. The study on decaying process of light-induced ESR for undoped and N-doped a-Si:H systems observes the decaying process of light-induced ESR, after light is cut off, extending for a period of several seconds to several hours at 77K for the a-Si-H systems containing N in a range from 0 to 12at%. The other results presented are space distribution of neutral defects of light-irradiated a-Si-H systems, and rejuvenation process of light-induced spin for the a-Si(1-x)N(x):H composition. 6 figs.

  18. A density functional theory study of the TMG adsorption on the GaN surface

    Energy Technology Data Exchange (ETDEWEB)

    Ptasinska, Maria; Soltys, Jakub; Piechota, Jacek [Interdisciplinary Centre for Materials Modelling, University of Warsaw, ul. Pawinskiego 5a, 02-106 Warszawa (Poland); Krukowski, Stanislaw [Interdisciplinary Centre for Materials Modelling, University of Warsaw, ul. Pawinskiego 5a, 02-106 Warszawa (Poland); Institute of High Pressure Physics, Polish Academy of Sciences, ul. Sokolowska 29/37, 01-142 Warsaw (Poland)

    2011-07-01

    TMG (trimetylogallium) and NH{sub 3} (ammonia) are widely used reactants in the metal organic chemical vapor deposition (MOCVD) technique used in the growth of the GaN thin films. We have recently examined theoretically, with the help of the density functional theory (DFT), TMG adsorption on the GaN(0001) surface in order to study formation of bonds between Ga and N. Dangling bonds on the GaN(0001) surface were saturated with the hydrogen atoms. The slab polarization, which is due to the dangling bonds present on the GaN(0001) surface, and energy of the system in the vicinity of TMG was computed for different distances between the surface atoms and TMG. We also studied TMG diffusion on the GaN surface. As a result, the energy path for diffusion from Top N to Hollow was obtained.

  19. Magnetism of zigzag edge phosphorene nanoribbons

    Energy Technology Data Exchange (ETDEWEB)

    Zhu, Zhili, E-mail: zlzhu@zzu.edu.cn, E-mail: jiayu@zzu.edu.cn; Li, Chong; Yu, Weiyang; Chang, Dahu; Sun, Qiang; Jia, Yu, E-mail: zlzhu@zzu.edu.cn, E-mail: jiayu@zzu.edu.cn [International Joint Research Laboratory for Quantum Functional Materials of Henan, and School of Physics and Engineering, Zhengzhou University, Zhengzhou 450001 (China)

    2014-09-15

    We have investigated, by means of ab initio calculations, the electronic and magnetic structures of zigzag edge phosphorene nanoribbons (ZPNRs) with various widths. The stable magnetic state was found in pristine ZPNRs by allowing the systems to be spin-polarized. The ground state of pristine ZPNRs prefers ferromagnetic order in the same edge but antiferromagnetic order between two opposite edges. The magnetism arises from the dangling bond states as well as edge localized π-orbital states. The presence of a dangling bond is crucial to the formation of the magnetism of ZPNRs. The hydrogenated ZPNRs get nonmagnetic semiconductors with a direct band gap. While, the O-saturated ZPNRs show magnetic ground states due to the weak P-O bond in the ribbon plane between the p{sub z}-orbitals of the edge O and P atoms.

  20. The structure of liquid Li-Si at the eutectic composition

    International Nuclear Information System (INIS)

    Jonc, P.H.K. de; Verkerk, P.

    1993-01-01

    Neutron diffraction data concerning liquid Li 57 Si 43 at 615 deg C and 800 deg C have been analyzed with the Reverse Monte Carlo method (RMC). The obtained Si-Si partial pair correlation functions at these two temperatures are well defined and the first maximum indicates that covalently bonded Si is present at both temperatures. The major part of the Si atoms are present in large clusters. These entities partially dissociate at increasing temperature. The results are compared with results from an ab-initio MD simulation of K Si and with RMC results for Li 65 Si 35 . (authors) 4 figs., 1 tab., 8 refs

  1. Graphene synthesis on SiC: Reduced graphitization temperature by C-cluster and Ar-ion implantation

    International Nuclear Information System (INIS)

    Zhang, R.; Li, H.; Zhang, Z.D.; Wang, Z.S.; Zhou, S.Y.; Wang, Z.; Li, T.C.; Liu, J.R.; Fu, D.J.

    2015-01-01

    Thermal decomposition of SiC is a promising method for high quality production of wafer-scale graphene layers, when the high decomposition temperature of SiC is substantially reduced. The high decomposition temperature of SiC around 1400 °C is a technical obstacle. In this work, we report on graphene synthesis on 6H–SiC with reduced graphitization temperature via ion implantation. When energetic Ar, C 1 and C 6 -cluster ions implanted into 6H–SiC substrates, some of the Si–C bonds have been broken due to the electronic and nuclear collisions. Owing to the radiation damage induced bond breaking and the implanted C atoms as an additional C source the graphitization temperature was reduced by up to 200 °C

  2. Operational test of bonded magnetocaloric plates

    DEFF Research Database (Denmark)

    Bahl, Christian; Navickaité, Kristina; Neves Bez, Henrique

    2017-01-01

    Bonded plates made by hot pressing La0.85Ce0.15Fe11.25Mn0.25Si1.5Hy particles and resin have been tested as active magnetic regenerators in a small scale magnetocaloric device. Firstly the plates were carefully characterised magnetically and thermally. The plates were prepared with 5 wt% resin...

  3. Assessment of Effective Prestressed Force of Nuclear Containment Building using SI Technique

    Energy Technology Data Exchange (ETDEWEB)

    Lee, H. P.; Jang, J. B.; Hwang, K. M.; Song, Y. C. [Korea Electric Power Research Institute, Daejeon (Korea, Republic of)

    2010-10-15

    Bonded tendons have been used in reactor buildings of heavy water reactors and the light water reactors of some nuclear power plants operating in Korea. The assessment of prestressed forces on those bonded tendons is becoming an important issue in assuring their continuous operation beyond their design life. In order to assess the effective prestressed force on the bonded tendon, indirect assessment techniques have been applying to the test beams which were manufactured on construction time. Therefore, this research mainly forced to establish the assessment methodology to measure directly the effective prestressed force on the bonded tendon of containment buildings using System Identification (SI) technique. To accomplish this purpose, simple SI method was proposed and adapted three dimensional finite element analysis of the 1:4 scale prestressed concrete containment vessel (PCCV) tested by Sandia National Laboratory in 2000

  4. Characterization of Amorphous Silicon Advanced Materials and PV Devices: Final Technical Report, 15 December 2001--31 January 2005

    Energy Technology Data Exchange (ETDEWEB)

    Taylor, P. C.

    2005-11-01

    The major objectives of this subcontract have been: (1) understand the microscopic properties of the defects that contribute to the Staebler-Wronski effect to eliminate this effect, (2) perform correlated studies on films and devices made by novel techniques, especially those with promise to improve stability or deposition rates, (3) understand the structural, electronic, and optical properties of films of hydrogenated amorphous silicon (a-Si:H) made on the boundary between the amorphous and microcrystalline phases, (4) search for more stable intrinsic layers of a-Si:H, (5) characterize the important defects, impurities, and metastabilities in the bulk and at surfaces and interfaces in a-Si:H films and devices and in important alloy systems, and (6) make state-of-the-art plasma-enhanced chemical vapor deposition (PECVD) devices out of new, advanced materials, when appropriate. All of these goals are highly relevant to improving photovoltaic devices based on a-Si:H and related alloys. With regard to the first objective, we have identified a paired hydrogen site that may be the defect that stabilizes the silicon dangling bonds formed in the Staebler-Wronski effect.

  5. Durability Evaluation of a Thin Film Sensor System With Enhanced Lead Wire Attachments on SiC/SiC Ceramic Matrix Composites

    Science.gov (United States)

    Lei, Jih-Fen; Kiser, J. Douglas; Singh, Mrityunjay; Cuy, Mike; Blaha, Charles A.; Androjna, Drago

    2000-01-01

    An advanced thin film sensor system instrumented on silicon carbide (SiC) fiber reinforced SiC matrix ceramic matrix composites (SiC/SiC CMCs), was evaluated in a Mach 0.3 burner rig in order to determine its durability to monitor material/component surface temperature in harsh environments. The sensor system included thermocouples in a thin film form (5 microns thick), fine lead wires (75 microns diameter), and the bonds between these wires and the thin films. Other critical components of the overall system were the heavy, swaged lead wire cable (500 microns diameter) that contained the fine lead wires and was connected to the temperature readout, and ceramic attachments which were bonded onto the CMCs for the purpose of securing the lead wire cables, The newly developed ceramic attachment features a combination of hoops made of monolithic SiC or SiC/SiC CMC (which are joined to the test article) and high temperature ceramic cement. Two instrumented CMC panels were tested in a burner rig for a total of 40 cycles to 1150 C (2100 F). A cycle consisted of rapid heating to 1150 C (2100 F), a 5 minute hold at 1150 C (2100 F), and then cooling down to room temperature in 2 minutes. The thin film sensor systems provided repeatable temperature measurements for a maximum of 25 thermal cycles. Two of the monolithic SiC hoops debonded during the sensor fabrication process and two of the SiC/SiC CMC hoops failed during testing. The hoops filled with ceramic cement, however, showed no sign of detachment after 40 thermal cycle test. The primary failure mechanism of this sensor system was the loss of the fine lead wire-to-thin film connection, which either due to detachment of the fine lead wires from the thin film thermocouples or breakage of the fine wire.

  6. The Use of Ion Implantation for Materials Processing.

    Science.gov (United States)

    1986-03-06

    end station .’ which could be gassy (such as motors and insulated shown in fig. 3. A computer program generated thewires) are encased in separate vacuum...presented above support the crystalline homopolar bond if only the dangling bonds were view that the physical properties being measured are intrin

  7. The formal combination of three singlet biradicaloid entities to a singlet hexaradicaloid metalloid Ge14[Si(SiMe3)3]5[Li(THF)2]3 cluster.

    Science.gov (United States)

    Schenk, Christian; Kracke, Andreas; Fink, Karin; Kubas, Adam; Klopper, Wim; Neumaier, Marco; Schnöckel, Hansgeorg; Schnepf, Andreas

    2011-03-02

    The reaction of GeBr with LiSi(SiMe(3))(3) leads to the metalloid cluster compound [(THF)(2)Li](3)Ge(14)[Si(SiMe(3))(3)](5) (1). After the introduction of a first cluster of this type, in which 14 germanium atoms form an empty polyhedron, [(THF)(2)Li](3)Ge(14)[Ge(SiMe(3))(3)](5) (2), we present here further investigations on 1 to obtain preliminary insight into its chemical and bonding properties. The molecular structure of 1 is determined via X-ray crystal structure solution using synchrotron radiation. The electronic structure of the Ge(14) polyhedron is further examined by quantum chemical calculations, which indicate that three singlet biradicaloid entities formally combine to yield the singlet hexaradicaloid character of 1. Moreover, the initial reactions of 1 after elimination of the [Li(THF)(2)](+) groups by chelating ligands (e.g., TMEDA or 12-crown-4) are presented. Collision induced dissociation experiments in the gas phase, employing FT-ICR mass spectrometry, lead to the elimination of the singlet biradicaloid Ge(5)H(2)[Si(SiMe(3))(3)](2) cluster. The unique multiradicaloid bonding character of the metalloid cluster 1 might be used as a model for reactions and properties in the field of surface science and nanotechnology.

  8. Structural investigation of the amorphous/crystalline interface by means of quantitative high-resolution transmission electron microscopy on the systems a-Si/c-Si and a-Ge/c-Si; Strukturelle Untersuchung der amorph/kristallinen Grenzflaeche mittels quantitativer hochaufloesender Transmissionselektronenmikroskopie an den Systemen a-Si/c-Si und a-Ge/c-Si

    Energy Technology Data Exchange (ETDEWEB)

    Thiel, K.

    2006-11-02

    In this Thesis the interfaces between covalently bonded crystalline and amorphous materials were studied with regard to the induced ordering in the amorphous material in the interfacial region by means of high-resolution transmission electron microscopy (HREM). The interface between amorphous germanium and crystalline silicon and the interface between amorphous and crystalline silicon served as material system. In order to quantify the influence of the crystalline order on the amorphous material, the HREM images were periodically averaged along the interface. The intensity components, which are correlated with the period of the lattice image, could thus be separated from the statistical intensity fluctuations, which are characteristic for images of amorphous materials. Since amorphous materials can only be described meaningful by statistical distribution functions, for the induced order a three-dimensional distribution function {rho}{sub 3D}(r) was taken as a basis, which describes the probability to find an atom in the amorphous material, if r=0 is the position of an atom in the crystal. Its two-dimensional projection, {rho}, can be determined using iterative image matching techniques on averaged experimental and simulated interface images. For the analyzed material systems {rho} exhibits lateral ordering as well as a pronounced layering in the vicinity of the interface. In the case of the a-Si/c-Si sample the mean orientation of bonds was 70.5 , as is in the case of the undistorted diamond lattice, while for the a-Ge/c-Si sample 65 resulted. The standard deviation for the distribution of the deviations from the mean bond angle yields for the a-Ge/c-Si sample in the first atomic layer a value of 11.3 and for the a-Si/c-Si sample 1.9 . These results suggest the conclusion, that the differences in these values are to be interpreted as the reaction of the amorphous material to the volume misfit. Although for both material systems 1.4 nm was calculated for the width

  9. MoO3 trapping layers with CF4 plasma treatment in flash memory applications

    International Nuclear Information System (INIS)

    Kao, Chuyan Haur; Chen, Hsiang; Chen, Su-Zhien; Chen, Chian Yu; Lo, Kuang-Yu; Lin, Chun Han

    2014-01-01

    Highlights: • MoO 3 -based flash memories have been fabricated. • CF4 plasma treatment could enhance good memory performance. • Material analyses confirm that plasma treatment eliminated defects. • Fluorine atoms might fix the dangling bonds. - Abstract: In this research, we used MoO 3 with CF 4 plasma treatment as charge trapping layer in metal-oxide-high-k -oxide-Si-type memory. We analyzed material properties and electrical characteristics with multiple analyses. The plasma treatment could increase the trapping density, reduce the leakage current, expand band gap, and passivate the defect to enhance the memory performance. The MoO 3 charge trapping layer memory with suitable CF 4 plasma treatment is promising for future nonvolatile memory applications

  10. Influence of Si and N additions on structure and phase stability of Ge(2)Sb(2)Te(5) thin films.

    Science.gov (United States)

    Kölpin, Helmut; Music, Denis; Laptyeva, Galyna; Ghadimi, Reza; Merget, Florian; Richter, Silvia; Mykhaylonka, Ruslàn; Mayer, Joachim; Schneider, Jochen M

    2009-10-28

    The influence of Si and N in Ge(2)Sb(2)Te(5) (space group [Formula: see text]) on structure and phase stability thereof was studied experimentally by thin film growth and characterization as well as theoretically by ab initio calculations. It was found that Si and N most probably accumulate in the amorphous matrix embedding Ge(2)Sb(2)Te(5) grains. The incorporation of Si and N in these samples causes an increase of the crystallization temperature and the formation of finer grains. N is more efficient in increasing the crystallization temperature and in reducing the grain size than Si which can be understood based on the bonding analysis. The incorporation of both Si and N in Ge(2)Sb(2)Te(5) is energetically unfavourable, leading to finer grains and larger crystallization temperatures. While in the case of Si additions no significant changes in bonding are observed, N additions appear to enable the formation of strong Te-N bonds in the amorphous matrix, which are shown to be almost twice as strong as the strongest bonds in unalloyed Ge(2)Sb(2)Te(5).

  11. Influence of Si and N additions on structure and phase stability of Ge2Sb2Te5 thin films

    International Nuclear Information System (INIS)

    Koelpin, Helmut; Music, Denis; Mykhaylonka, Ruslan; Schneider, Jochen M; Laptyeva, Galyna; Ghadimi, Reza; Richter, Silvia; Mayer, Joachim; Merget, Florian

    2009-01-01

    The influence of Si and N in Ge 2 Sb 2 Te 5 (space group Fm3-barm) on structure and phase stability thereof was studied experimentally by thin film growth and characterization as well as theoretically by ab initio calculations. It was found that Si and N most probably accumulate in the amorphous matrix embedding Ge 2 Sb 2 Te 5 grains. The incorporation of Si and N in these samples causes an increase of the crystallization temperature and the formation of finer grains. N is more efficient in increasing the crystallization temperature and in reducing the grain size than Si which can be understood based on the bonding analysis. The incorporation of both Si and N in Ge 2 Sb 2 Te 5 is energetically unfavourable, leading to finer grains and larger crystallization temperatures. While in the case of Si additions no significant changes in bonding are observed, N additions appear to enable the formation of strong Te-N bonds in the amorphous matrix, which are shown to be almost twice as strong as the strongest bonds in unalloyed Ge 2 Sb 2 Te 5 .

  12. Early-transition-metal ketenimine complexes. Synthesis, reactivity, and structural characterization of complexes with. eta. sup 2 (C,N)-ketenimine groups bound to the halogenobis((trimethylsilyl)cyclopentadienyl)niobium unit. X-ray structure of Nb(. eta. sup 5 -C sub 5 H sub 4 SiMe sub 3 ) sub 2 Cl(. eta. sup 2 (C,N)-PhN double bond C double bond CPh sub 2 )

    Energy Technology Data Exchange (ETDEWEB)

    Antinolo, A.; Fajardo, M.; Lopez Mardomingo, C.; Otero, A. (Univ. de Alcala de Henares (Spain)); Mourad, Y.; Mugnier, Y. (Centre National de la Recherche Scientifique, Dijon (France)); Sanz-Aparicio, J.; Fonseca, I.; Florencio, F. (CSIC, Madrid (Spain))

    1990-11-01

    The reaction of Nb({eta}{sup 5}-C{sub 5}H{sub 4}SiMe{sub 3}){sub 2}X (X = Cl, Br) with 1 equiv of various ketenimines, R{sup 1}N{double bond}C{double bond}CR{sup 2}R{sup 3}, leads to the niobium derivatives Nb({eta}{sup 5}-C{sub 5}H{sub 4}SiMe{sub 3}){sub 2}X({eta}{sup 2}(C,N)-R{sup 1}N{double bond}C{double bond}CR{sup 2}R{sup 3}) (1, X = Cl, R{sup 1} = R{sup 2} = R{sup 3} = C{sub 6}H{sub 5}; 2, X = Cl, R{sup 1} = p-CH{sub 3}-C{sub 6}H{sub 4}, R{sup 2} = R{sup 3} = C{sub 6}H{sub 5}; 3, X = Br, R{sup 1} = R{sup 2} = R{sup 3} = C{sub 6}H{sub 5}; 4, X = Br, R{sup 1} = p-CH{sub 3}-C{sub 6}H{sub 4}, R{sup 2} = R{sup 3} = C{sub 6}H{sub 5}; 5, X = Cl, R{sup 1} = R{sup 2} = C{sub 6}H{sub 5}, R{sup 3} = CH{sub 3}; 6, X = Br, R{sup 1} = R{sup 2} = C{sub 6}H{sub 5}, R{sup 3} = CH{sub 3}) with the expected ketenimine C{double bond}N bonding mode. Reduction of 1 with 1 equiv of Na/Hg gives the complex Nb({eta}{sup 5}-C{sub 5}H{sub 4}SiMe{sub 3}){sub 2}({eta}{sup 2}(C,N)-PhN{double bond}C{double bond}CPh{sub 2}) (9) as a paramagnetic compound. The reduction of 9 with 1 equiv of Na/Hg and the subsequent addition of a proton source (ethanol) leads to the iminoacyl compound Nb({eta}{sup 5}-C{sub 5}H{sub 4}SiMe{sub 3}){sub 2}(CRNR{sup 1}) (10, R = CH(Ph{sub 2}), R{sup 1} = Ph). The one- and two-electron reductions of 1 have been studied by cyclic voltammetry experiments. The structure of 1 was determined by single-crystal X-ray diffractometry: a = 24.4904 (14) {angstrom}, b = 11.0435 (04) {angstrom}, c = 26.6130 (15) {angstrom}, {beta} = 109.890 (5){degree}, monoclinic, space group C2/c, Z = 8, V = 6,768.4 (5) {angstrom}{sup 3}, {rho}{sub calcd} = 1.3194 g/mL, R = 0.048, R{sub w} = 0.060 based on 4,806 observed reflections. The structure contains a niobium atom bonded to two cyclopentadienyl rings in a {eta}{sup 5} fashion; the coordination of the metal is completed by a Cl atom and a {eta}{sup 2}(C,N)-bonded ketenimine ligand.

  13. Magnetism in Mn-nanowires and -clusters as δ-doped layers in group IV semiconductors (Si, Ge

    Directory of Open Access Journals (Sweden)

    K. R. Simov

    2018-01-01

    Full Text Available Mn doping of group-IV semiconductors (Si/Ge is achieved by embedding nanostructured Mn-layers in group-IV matrix. The Mn-nanostructures are monoatomic Mn-wires or Mn-clusters and capped with an amorphous Si or Ge layer. The precise fabrication of δ-doped Mn-layers is combined with element-specific detection of the magnetic signature with x-ray magnetic circular dichroism. The largest moment (2.5 μB/Mn is measured for Mn-wires with ionic bonding character and a-Ge overlayer cap; a-Si capping reduces the moment due to variations of bonding in agreement with theoretical predictions. The moments in δ-doped layers dominated by clusters is quenched with an antiferromagnetic component from Mn–Mn bonding.

  14. The effect of Si content on the fracture toughness of CrAlN/Si{sub 3}N{sub 4} coatings

    Energy Technology Data Exchange (ETDEWEB)

    Liu, S. [Singapore Institute of Manufacturing Technology, 71 Nanyang Drive, Singapore 638075 (Singapore); Gordon Laboratory, Department of Materials Science and Metallurgy, 27 Charles Babbage Rd., Cambridge CB3 0FS (United Kingdom); Wheeler, J. M. [Laboratory for Nanometallurgy, ETH Zürich, Vladimir-Prelog-Weg 5, 8093 Zurich (Switzerland); Davis, C. E.; Clegg, W. J. [Gordon Laboratory, Department of Materials Science and Metallurgy, 27 Charles Babbage Rd., Cambridge CB3 0FS (United Kingdom); Zeng, X. T. [Singapore Institute of Manufacturing Technology, 71 Nanyang Drive, Singapore 638075 (Singapore)

    2016-01-14

    CrAlN/Si{sub 3}N{sub 4} nanocomposite coatings with different Si contents were deposited to understand how Si influences the microstructure and mechanical behaviour of the coatings, in particular, the fracture toughness. The coating composition, chemical bonding, microstructure, and mechanical properties were studied by energy dispersive spectroscopy, x-ray photoelectron spectroscopy, x-ray diffraction, and nanoindentation, respectively. Using a micro double cantilever beam sample, it was found that the fracture toughness of CrAlN/Si{sub 3}N{sub 4} coatings was higher than that of both the CrN and CrAlN coatings and increased with increasing Si content. Cross-sectional transmission electron microscopy suggested that this was caused by the suppression of cracking at columnar boundaries.

  15. Microstructure and properties of an Al-Ti-Cu-Si brazing alloy for SiC-metal joining

    Science.gov (United States)

    Dai, Chun-duo; Ma, Rui-na; Wang, Wei; Cao, Xiao-ming; Yu, Yan

    2017-05-01

    An Al-Ti-Cu-Si solid-liquid dual-phase alloy that exhibits good wettability and appropriate interfacial reaction with SiC at 500-600°C was designed for SiC-metal joining. The microstructure, phases, differential thermal curves, and high-temperature wetting behavior of the alloy were analyzed using scanning electron microscopy, X-ray diffraction analysis, differential scanning calorimetry, and the sessile drop method. The experimental results show that the 76.5Al-8.5Ti-5Cu-10Si alloy is mainly composed of Al-Al2Cu and Al-Si hypoeutectic low-melting-point microstructures (493-586°C) and the high-melting-point intermetallic compound AlTiSi (840°C). The contact angle, determined by high-temperature wetting experiments, is approximately 54°. Furthermore, the wetting interface is smooth and contains no obvious defects. Metallurgical bonding at the interface is attributable to the reaction between Al and Si in the alloy and ceramic, respectively. The formation of the brittle Al4C3 phase at the interface is suppressed by the addition of 10wt% Si to the alloy.

  16. Investigation of the flatband voltage (V(FB)) shift of Al2O3 on N2 plasma treated Si substrate.

    Science.gov (United States)

    Kim, Hyungchul; Lee, Jaesang; Jeon, Heeyoung; Park, Jingyu; Jeon, Hyeongtag

    2013-09-01

    The relationships between the physical and electrical characteristics of films treated with N2 plasma followed by forming gas annealing (FGA) were investigated. The Si substrates were treated with various radio frequency (RF) power levels under a N2 ambient. Al2O3 films were then deposited on Si substrates via remote plasma atomic-layer deposition. The plasma characteristics, such as the radical and ion density, were investigated using optical emission spectroscopy. Through X-ray photoelectron spectroscopy, the chemical-bonding configurations of the samples treated with N2 plasma and FGA were examined. The quantity of Si-N bonds increased as the RF power was increased, and Si--O--N bonds were generated after FGA. The flatband voltage (VFB) was shifted in the negative direction with increasing RF power, but the VFB values of the samples after FGA shifted in the positive direction due to the formation of Si--O--N bonds. N2 plasma treatment with various RF power levels slightly increased the leakage current due to the generation of defect sites.

  17. Multi-frequency EDMR studies of light-activated paramagnetic centers in μc-Si:H thin-film solar cells

    International Nuclear Information System (INIS)

    Meier, Christoph

    2014-01-01

    This thesis presents a comprehensive study of paramagnetic centers in fully-processed microcrystalline silicon (μc-Si:H) thin-film solar cells. The heterogeneous material gives rise to a complex band structure with deep defects in the middle of the energy band gap as well as localized states close to the energy band edges. They can act as recombination centers and traps and, thereby, influence the charge transport of photogenerated charge carriers. Thus, they diminish the performance of the cell. To reduce the disadvantageous influence of the defect states on the cell efficiency, a detailed understanding of the charge transport processes via these states is necessary. In this work, light-activated paramagnetic centers are studied with electrically detected magnetic resonance (EDMR) at various microwave frequencies. This technique combines electron paramagnetic resonance spectroscopy (EPR) with the photocurrent measurement in the solar cell, thus, delivering information about the transport processes and magnetic parameters of the involved defect states. Multi-frequency EDMR at low temperatures reveals four paramagnetic states in μc-Si:H. Dangling bond (db) defects and holes in valence band tail (h) states are located in the disordered phase, whereas so-called CE and V states originate from the crystalline phase. The multi-frequency approach allows for a separation of field-dependent and -independent line widths. All EDMR signals are affected by line broadening due to spin-spin interaction, which could be used to estimate mean inter-spin distances of around ∼ 0.5 nm for the V center and of ∼ 1-2 nm for the remaining centers. Based on the strong spin-spin coupling and on transient nutation experiments the V signal could be correlated with a vacancy site in its excited triplet state. From the particular properties of the CE line it was concluded that the corresponding states are located in inversion layers and potential wells close to the conduction band of

  18. Theoretical study of the elasticity, mechanical behavior, electronic structure, interatomic bonding, and dielectric function of an intergranular glassy film model in prismatic β-Si3N4

    International Nuclear Information System (INIS)

    Ching, W. Y.; Rulis, Paul; Aryal, Sitaram; Ouyang, Lizhi; Misra, Anil

    2010-01-01

    Microstructures such as intergranular glassy films (IGFs) are ubiquitous in many structural ceramics. They control many of the important physical properties of polycrystalline ceramics and can be influenced during processing to modify the performance of devices that contain them. In recent years, there has been intense research, both experimentally and computationally, on the structure and properties of IGFs. Unlike grain boundaries or dislocations with well-defined crystalline planes, the atomic scale structure of IGFs, their fundamental electronic interactions, and their bonding characteristics are far more complicated and not well known. In this paper, we present the results of theoretical simulations using ab initio methods on an IGF model in β-Si 3 N 4 with prismatic crystalline planes. The 907-atom model has a dimension of 14.533 A x 15.225 A x 47.420 A . The IGF layer is perpendicular to the z axis, 16.4 A wide, and contains 72 Si, 32 N, and 124 O atoms. Based on this model, the mechanical and elastic properties, the electronic structure, the interatomic bonding, the localization of defective states, the distribution of electrostatic potential, and the optical dielectric function are evaluated and compared with crystalline β-Si 3 N 4 . We have also performed a theoretical tensile experiment on this model by incrementally extending the structure in the direction perpendicular to the IGF plane until the model fully separated. It is shown that fracture occurs at a strain of 9.42% with a maximum stress of 13.9 GPa. The fractured segments show plastic behavior and the formation of surfacial films on the β-Si 3 N 4 . These results are very different from those of a previously studied basal plane model [J. Chen et al., Phys. Rev. Lett. 95, 256103 (2005)] and add insights to the structure and behavior of IGFs in polycrystalline ceramics. The implications of these results and the need for further investigations are discussed.

  19. Ideality and Tunneling Level Systems (TLS) in amorphous silicon films.

    Science.gov (United States)

    Hellman, Frances

    Heat capacity, sound velocity, and internal friction of covalently bonded amorphous silicon (a-Si) films with and without hydrogen show that low energy excitations commonly called tunneling or two level systems (TLS) can be tuned over nearly 3 decades, from below detectable limits to the range commonly seen in glassy systems. This tuning is accomplished by growth temperature, thickness, growth rate, light soaking or annealing. We see a strong correlation with atomic density in a-Si and in literature analysis of other glasses, as well as with dangling bond density, sound velocity, and bond angle distribution as measured by Raman spectroscopy, but TLS density varies by orders of magnitude while these other measures of disorder vary by less than a factor of two. The lowest TLS films are grown at temperatures near 0.8 of the theoretical glass transition temperature of Si, similar to work on polymer films and suggestive that the high surface mobility at relatively low temperature of vapor deposition can produce materials close to an ideal glass, with higher density, lower energy, and low TLS due to fewer nearby configurations with similarly low energy. The TLS measured by heat capacity and internal friction are strongly correlated for pure a-Si, but not for hydrogenated a-Si, suggesting that the standard TLS model works for a-Si, but that a-Si:H possess TLS that are decoupled from the acoustic waves measured by internal friction. Internal friction measures those TLS that introduce mechanical damping; we are in the process of measuring low T dielectric loss which yield TLS with dipole moments in order to explore the correlation between different types of TLS. Additionally, a strong correlation is found between an excess T3 term (well above the sound velocity-derived Debye contribution) and the linear term in heat capacity, suggesting a common origin. I thank members of my research group and my collaborators for contributions to this work and NSF-DMR-1508828 for support.

  20. Microwave joining of SiC ceramics and composites

    Energy Technology Data Exchange (ETDEWEB)

    Ahmad, I.; Silberglitt, R.; Tian, Y.L. [FM Technologies, Inc., Fairfax, VA (United States); Katz, J.D. [Los Alamos National Lab., NM (United States)

    1997-04-01

    Potential applications of SiC include components for advanced turbine engines, tube assemblies for radiant burners and petrochemical processing and heat exchangers for high efficiency electric power generation systems. Reliable methods for joining SiC are required in order to cost-effectively fabricate components for these applications from commercially available shapes and sizes. This manuscript reports the results of microwave joining experiments performed using two different types of SiC materials. The first were on reaction bonded SiC, and produced joints with fracture toughness equal to or greater than that of the base material over an extended range of joining temperatures. The second were on continuous fiber-reinforced SiC/SiC composite materials, which were successfully joined with a commercial active brazing alloy, as well as by using a polymer precursor.

  1. GaN microring waveguide resonators bonded to silicon substrate by a two-step polymer process.

    Science.gov (United States)

    Hashida, Ryohei; Sasaki, Takashi; Hane, Kazuhiro

    2018-03-20

    Using a polymer bonding technique, GaN microring waveguide resonators were fabricated on a Si substrate for future hybrid integration of GaN and Si photonic devices. The designed GaN microring consisted of a rib waveguide having a core of 510 nm in thickness, 1000 nm in width, and a clad of 240 nm in thickness. A GaN crystalline layer of 1000 nm in thickness was grown on a Si(111) substrate by metal organic chemical vapor deposition using a buffer layer of 300 nm in thickness for the compensation of lattice constant mismatch between GaN and Si crystals. The GaN/Si wafer was bonded to a Si(100) wafer by a two-step polymer process to prevent it from trapping air bubbles. The bonded GaN layer was thinned from the backside by a fast atom beam etching to remove the buffer layer and to generate the rib waveguides. The transmission characteristics of the GaN microring waveguide resonators were measured. The losses of the straight waveguides were measured to be 4.0±1.7  dB/mm around a wavelength of 1.55 μm. The microring radii ranged from 30 to 60 μm, where the measured free-spectral ranges varied from 2.58 to 5.30 nm. The quality factors of the microring waveguide resonators were from 1710 to 2820.

  2. Effects of annealing temperatures on the morphological, mechanical, surface chemical bonding, and solar selectivity properties of sputtered TiAlSiN thin films

    International Nuclear Information System (INIS)

    Rahman, M. Mahbubur; Jiang, Zhong-Tao; Zhou, Zhi-feng; Xie, Zonghan; Yin, Chun Yang; Kabir, Humayun; Haque, Md. Mahbubul; Amri, Amun; Mondinos, Nicholas; Altarawneh, Mohammednoor

    2016-01-01

    Quaternary sputtered TiAlSiN coatings were investigated for their high temperature structural stability, surface morphology, mechanical behaviors, surface chemical bonding states, solar absorptance and thermal emittance for possible solar selective surface applications. The TiAlSiN films were synthesized, via unbalanced magnetron sputtered technology, on AISI M2 steel substrate and annealed at 500 °C - 800 °C temperature range. SEM micrographs show nanocomposite-like structure with amorphous grain boundaries. Nanoindentation analyses indicate a decrease of hardness, plastic deformation and constant yield strength for the coatings. XPS analysis show mixed Ti, Al and Si nitride and oxide as main coating components but at 800 °C the top layer of the coatings is clearly composed of only Ti and Al oxides. Synchrotron radiation XRD (SR-XRD) results indicate various Ti, Al and Si nitride and oxide phases, for the above annealing temperature range with a phase change occurring with the Fe component of the substrate. UV–Vis spectroscopy, FTIR spectroscopy studies determined a high solar selectivity, s of 24.6 for the sample annealed at 600 °C. Overall results show good structural and morphological stability of these coatings at temperatures up to 800 °C with a very good solar selectivity for real world applications. - Highlights: • TiAlSiN sputtered coatings were characterized for solar selective applications. • In situ synchrotron radiation XRD were studies show the occurrence of multiple stable phases. • A high selectivity of 24.63 has been achieved for the coatings annealed at 700 °C. • Existence of XRD phases were also confirmed by XPS measurements. • At high temperature annealing the mechanical properties of films were governed by the utmost surfaces of the films.

  3. Characterization of anodic SiO2 films on P-type 4H-SiC

    International Nuclear Information System (INIS)

    Woon, W.S.; Hutagalung, S.D.; Cheong, K.Y.

    2009-01-01

    The physical and electronic properties of 100-120-nm thick anodic silicon dioxide film grown on p-type 4H-SiC wafer and annealed at different temperatures (500, 600, 700, and 800 deg. C ) have been investigated and reported. Chemical bonding of the films has been analyzed by Fourier transform infra red spectroscopy. Smooth and defect-free film surface has been revealed under field emission scanning electron microscope. Atomic force microscope has been used to study topography and surface roughness of the films. Electronic properties of the film have been investigated by high frequency capacitance-voltage and current-voltage measurements. As the annealing temperature increased, refractive index, dielectric constant, film density, SiC surface roughness, effective oxide charge, and leakage current density have been reduced until 700 deg. C . An increment of these parameters has been observed after this temperature. However, a reversed trend has been demonstrated in porosity of the film and barrier height between conduction band edge of SiO 2 and SiC

  4. Atomic-scale models of early-stage alkali depletion and SiO2-rich gel formation in bioactive glasses.

    Science.gov (United States)

    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.

  5. Fourier transform infrared spectroscopic study of gamma irradiated SiO2 nanoparticles

    Science.gov (United States)

    Huseynov, Elchin; Garibov, Adil; Mehdiyeva, Ravan; Huseynova, Efsane

    2018-03-01

    In the present work, nano SiO2 particles are investigated before and after gamma irradiation (25, 50, 75, 100 and 200 kGy) using Fourier transform infrared (FTIR) spectroscopy method for the wavenumber between 400-4000 cm-1. It is found that as a result of spectroscopic analysis, five new peaks have appeared after gamma radiation. Two of new obtained peaks (which are located at 687 cm-1 and 2357 cm-1 of wavenumber) were formed as a result of gamma radiation interaction with Si-O bonds. Another three new peaks (peaks appropriate to 941, 2052 and 2357 cm-1 values of wavenumber) appear as a result of interaction of water with nano SiO2 particles after gamma irradiation. It has been defined as asymmetrical bending vibration, symmetrical bending vibration, symmetrical stretching vibration and asymmetrical stretching vibration of Si-O bonds appropriate to peaks.

  6. AFM and FTIR characterization of microcrystalline Si obtained from isothermal annealing of Al/a-Si:H

    Energy Technology Data Exchange (ETDEWEB)

    Rojas-Lopez, M.; Orduna-Diaz, A.; Delgado-Macuil, R. [Centro de Investigacion en Biotecnologia Aplicada (CIBA), IPN, Tlaxcala, Tlax. 72197 (Mexico); Olvera-Hernandez, J. [Centro de Investigacion en Dispositivos Semiconductores (CIDS), BUAP, Puebla, Pue. 72570 (Mexico); Navarro-Contreras, H.; Vidal, M.A.; Saucedo, N.; Mendez-Garcia, V.H. [Instituto de Investigacion en Comunicacion Optica (IICO), UASLP, San Luis Potosi, S.L.P. 78100 (Mexico)

    2007-04-15

    Atomic force microscopy and Fourier transform infrared spectroscopy were used to investigate the morphology of the microcrystalline surface, and also the amorphous-crystalline structural transformation of a-Si:H films, isothermally annealed during several hours. Crystallization process was strongly influenced by the deposition of an Al layer on the surface of a-Si:H samples. Representative AFM images show the presence of grains, which increase in diameter with the annealing time. Relative crystallized fraction as a function of the annealing time can be described adequately by using the Avrami equation. The kinetic of this crystallization process suggest a two-dimensional growth of the Si nuclei. Fourier transform infrared measurements show the presence of an intense band near 512 cm{sup -1} associated to Si-Si bonding. We observed the relative diminishing of the intensity of the Si-H wagging mode at 694 cm{sup -1} with annealing time, suggesting effusion of hydrogen to the surface of microcrystalline films. (copyright 2007 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  7. Corrosive sliding wear behavior of laser clad Mo2Ni3Si/NiSi intermetallic coating

    International Nuclear Information System (INIS)

    Lu, X.D.; Wang, H.M.

    2005-01-01

    Many ternary metal silicides such as W 2 Ni 3 Si, Ti 2 Ni 3 Si and Mo 2 Ni 3 Si with the topologically closed-packed (TCP) hP12 MgZn 2 type Laves phase crystal structure are expected to have outstanding wear and corrosion resistance due to their inherent high hardness and sluggish temperature dependence and strong atomic bonds. In this paper, Mo 2 Ni 3 Si/NiSi intermetallic coating was fabricated on substrate of an austenitic stainless steel AISI321 by laser cladding using Ni-Mo-Si elemental alloy powders. Microstructure of the coating was characterized by optical microscopy (OM), scanning electron microscopy (SEM), X-ray diffraction (XRD) and energy dispersive X-ray analysis (EDS). Wear resistance of the coating is evaluated under corrosive sliding wear test condition. Influence of corrosion solutions on the wear resistance of the coating was studied and the wear mechanism was discussed based on observations of worn surface morphology. Results showed that the laser clad Mo 2 Ni 3 Si/NiSi composite coating have a fine microstructure of Mo 2 Ni 3 Si primary dendrites and the interdendritic Mo 2 Ni 3 Si/NiSi eutectics. The coating has excellent corrosive wear resistance compared with austenitic stainless steel AISI321 under acid, alkaline and saline corrosive environments

  8. Study of Fe-Ni-Si-B alloy and films on its base by X-ray photospectroscopy method

    International Nuclear Information System (INIS)

    Kozlenko, V.G.; Parfenenok, M.A.; Pukhov, I.K.; Shaposhnikov, A.N.; Shirkov, A.V.

    1983-01-01

    By the method of X ray photoelectron spectroscopy the chemical composition of Fe-Ni-Si-B alloy and films on its base prepared by ion-plasma sputtering is investigated. The identity of chemical bonds in film samples and initial target is revealed, realized are in them mostly Fe-B, Ni-C, Si-Si interatomic bonds. It is shown that lono. films contact with atmosphere is the cause of difference of film composition in the near-surface region (up to 100 nm) from its main volume composition

  9. High-κ Al{sub 2}O{sub 3} material in low temperature wafer-level bonding for 3D integration application

    Energy Technology Data Exchange (ETDEWEB)

    Fan, J., E-mail: fanji@hust.edu.cn; Tu, L. C. [MOE Key Laboratory of Fundamental Physical Quantities Measurement, School of Physics, Huazhong University of Science and Technology, Wuhan 430074 (China); Tan, C. S. [School of Electrical and Electronics Engineering, Nanyang Technological University, 50 Nanyang Avenue, Singapore 639798 (Singapore)

    2014-03-15

    This work systematically investigated a high-κ Al{sub 2}O{sub 3} material for low temperature wafer-level bonding for potential applications in 3D microsystems. A clean Si wafer with an Al{sub 2}O{sub 3} layer thickness of 50 nm was applied as our experimental approach. Bonding was initiated in a clean room ambient after surface activation, followed by annealing under inert ambient conditions at 300 °C for 3 h. The investigation consisted of three parts: a mechanical support study using the four-point bending method, hermeticity measurements using the helium bomb test, and thermal conductivity analysis for potential heterogeneous bonding. Compared with samples bonded using a conventional oxide bonding material (SiO{sub 2}), a higher interfacial adhesion energy (∼11.93 J/m{sup 2}) and a lower helium leak rate (∼6.84 × 10{sup −10} atm.cm{sup 3}/sec) were detected for samples bonded using Al{sub 2}O{sub 3}. More importantly, due to the excellent thermal conductivity performance of Al{sub 2}O{sub 3}, this technology can be used in heterogeneous direct bonding, which has potential applications for enhancing the performance of Si photonic integrated devices.

  10. Cat-CVD-prepared oxygen-rich μc-Si:H for wide-bandgap material

    International Nuclear Information System (INIS)

    Matsumoto, Yasuhiro; Ortega, Mauricio; Peza, Juan-Manuel; Reyes, Mario-Alfredo; Escobosa, Arturo

    2005-01-01

    Microcrystalline phase-involved oxygen-rich a-Si:H (hydrogenated amorphous silicon) films have been obtained using catalytic chemical vapor deposition (Cat-CVD) process. Pure SiH 4 (silane), H 2 (hydrogen), and O 2 (oxygen) gases were introduced in the chamber by maintaining a pressure of 0.1 Torr. A tungsten catalyzer was fixed at temperatures of 1750 and 1950 deg. C for film deposition on glass and crystalline silicon substrates at 200 deg. C. As revealed from X-ray diffraction spectra, the microcrystalline phase appears for oxygen-rich a-Si:H samples deposited at a catalyzer temperature of 1950 deg. C. However, this microcrystalline phase tends to disappear for further oxygen incorporation. The oxygen content in the deposited films was corroborated by FTIR analysis revealing Si-O-Si bonds and typical Si-H bonding structures. The optical bandgap of the sample increases from 2.0 to 2.7 eV with oxygen gas flow and oxygen incorporation to the deposited films. In the present thin film deposition conditions, no strong tungsten filament degradation was observed after a number of sample preparations

  11. First-principle study of silicon cluster doped with rhodium: Rh{sub 2}Si{sub n} (n = 1–11) clusters

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Shuai; Luo, Chang Geng; Li, Hua Yang [Department of Physics, Nanyang Normal University, Nanyang 473061 (China); Lu, Cheng, E-mail: lucheng@calypso.cn [Department of Physics, Nanyang Normal University, Nanyang 473061 (China); State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012 (China); Li, Gen Quan; Lu, Zhi Wen [Department of Physics, Nanyang Normal University, Nanyang 473061 (China)

    2015-06-15

    The geometries, stabilities and electronic properties of rhodium-doped silicon clusters Rh{sub 2}Si{sub n} (n = 1–11) have been systematically studied by using density functional calculations at the B3LYP/GENECP level. The optimized results show that the lowest-energy isomers of Rh{sub 2}Si{sub n} clusters favor three-dimensional structures for n = 2–11. Based on the averaged binding energy, fragmentation energy, second-order energy difference and HOMO-LUMO energy gap, the stabilities of Rh{sub 2}Si{sub n} (n = 1–11) clusters have been analyzed. The calculated results suggest that the Rh{sub 2}Si{sub 6} cluster has the strongest relative stability and the doping with rhodium atoms can reduce the chemical stabilities of Si{sub n} clusters. The natural population and natural electron configuration analysis indicate that there is charge transfer from the Si atoms and 5s orbital of the Rh atoms to the 4d and 5p orbitals of Rh atoms. The analysis of electron localization function reveal that the Si–Si bonds are mainly covalent bonds and the Si–Rh bonds are almost ionic bonds. Moreover, the vertical ionization potential, vertical electron affinity, chemical hardness, chemical potential, vibrational spectrum and polarizability are also discussed. - Highlights: • The geometric structures of Rh{sub 2}Si{sub n} (n = 1–11) clusters are determined. • The stabilities and electronic properties of Rh{sub 2}Si{sub n} clusters are discussed. • The Rh{sub 2}Si{sub 6} cluster has the higher stability than other clusters. • The doped rhodium atoms can reduce the chemical stabilities of Si{sub n} clusters.

  12. Adsorption Mechanisms of NH3 on Chlorinated Si(100)-2 x 1 Surface

    International Nuclear Information System (INIS)

    Lee, Hee Soon; Choi, Cheol Ho

    2012-01-01

    The potential energy surfaces of ammonia molecule adsorptions on the symmetrically chlorinated Si(100)- 2 x 1 surface were explored with SIMOMM:MP2/6-31G(d). It was found that the initial nucleophilic attack by ammonia nitrogen to the surface Si forms a S N 2 type transition state, which eventually leads to an HCl molecular desorption. The second ammonia molecule adsorption requires much less reaction barrier, which can be rationalized by the surface cooperative effect. In general, it was shown that the surface Si-Cl bonds can be easily subjected to the substitution reactions by ammonia molecules yielding symmetric surface Si-NH 2 bonds, which can be a good initial template for subsequent surface chemical modifications. The ammonia adsorptions are in general more facile than the corresponding water adsorption, since ammonia is better nucleophile

  13. Cu Pillar Low Temperature Bonding and Interconnection Technology of for 3D RF Microsystem

    Science.gov (United States)

    Shi, G. X.; Qian, K. Q.; Huang, M.; Yu, Y. W.; Zhu, J.

    2018-03-01

    In this paper 3D interconnects technologies used Cu pillars are discussed with respect to RF microsystem. While 2.5D Si interposer and 3D packaging seem to rely to cu pillars for the coming years, RF microsystem used the heterogeneous chip such as GaAs integration with Si interposers should be at low temperature. The pillars were constituted by Cu (2 micron) -Ni (2 micron) -Cu (3 micron) -Sn (1 micron) multilayer metal and total height is 8 micron on the front-side of the wafer by using electroplating. The wafer backside Cu pillar is obtained by temporary bonding, thinning and silicon surface etching. The RF interposers are stacked by Cu-Sn eutectic bonding at 260 °C. Analyzed the reliability of different pillar bonding structure.

  14. Bonded Multilayer Laue Lens for focusing hard X-rays

    International Nuclear Information System (INIS)

    Liu Chian; Conley, R.; Qian, J.; Kewish, C.M.; Macrander, A.T.; Maser, J.; Kang, H.C.; Yan, H.; Stephenson, G.B.

    2007-01-01

    We have fabricated partial Multilayer Laue Lens (MLL) linear zone plate structures with thousands of alternating WSi 2 and Si layers and various outermost zone widths according to the Fresnel zone plate formula. Using partial MLL structures, we were able to focus hard X-rays to line foci with a width of 30 nm and below. Here, we describe challenges and approaches used to bond these multilayers to achieve line and point focusing. Bonding was done by coating two multilayers with AuSn and heating in a vacuum oven at 280-300 o C. X-ray reflectivity measurements confirmed that there was no change in the multilayers after heating to 350 o C. A bonded MLL was polished to a 5-25 μm wedge without cracking. SEM image analyses found well-positioned multilayers after bonding. These results demonstrate the feasibility of a bonded full MLL for focusing hard X-rays

  15. Nucleophilicities of Lewis Bases B and Electrophilicities of Lewis Acids A Determined from the Dissociation Energies of Complexes B⋯A Involving Hydrogen Bonds, Tetrel Bonds, Pnictogen Bonds, Chalcogen Bonds and Halogen Bonds

    Directory of Open Access Journals (Sweden)

    Ibon Alkorta

    2017-10-01

    Full Text Available It is shown that the dissociation energy D e for the process B⋯A = B + A for 250 complexes B⋯A composed of 11 Lewis bases B (N2, CO, HC≡CH, CH2=CH2, C3H6, PH3, H2S, HCN, H2O, H2CO and NH3 and 23 Lewis acids (HF, HCl, HBr, HC≡CH, HCN, H2O, F2, Cl2, Br2, ClF, BrCl, H3SiF, H3GeF, F2CO, CO2, N2O, NO2F, PH2F, AsH2F, SO2, SeO2, SF2, and SeF2 can be represented to good approximation by means of the equation D e = c ′ N B E A , in which N B is a numerical nucleophilicity assigned to B, E A is a numerical electrophilicity assigned to A, and c ′ is a constant, conveniently chosen to have the value 1.00 kJ mol−1 here. The 250 complexes were chosen to cover a wide range of non-covalent interaction types, namely: (1 the hydrogen bond; (2 the halogen bond; (3 the tetrel bond; (4 the pnictogen bond; and (5 the chalcogen bond. Since there is no evidence that one group of non-covalent interaction was fitted any better than the others, it appears the equation is equally valid for all the interactions considered and that the values of N B and E A so determined define properties of the individual molecules. The values of N B and E A can be used to predict the dissociation energies of a wide range of binary complexes B⋯A with reasonable accuracy.

  16. AES study of the reaction between a thin Fe-film and β-SiC (100) surface

    International Nuclear Information System (INIS)

    Mizokawa, Yusuke; Nakanishi, Shigemitsu; Miyase, Sunao

    1989-01-01

    The solid state reaction between thin Fe-films and β-SiC(100) in UHV has been studied using AES. Even at room temperature, the reaction between the thin Fe-film and SiC occurred and formed Fe-silicide and graphite with a minor product of Fe-carbide (Fe 3 C). The reaction proceeded with an increase of Fe-coverage to some extent. With annealing of 15 A-Fe-film/SiC below 540degC, the Fe-silicide formation was accelerated, but because the amount of available Fe was small, the dissolved carbon atoms were forced to form not the Fe-carbide but the graphite phase. Above 640degC, the Fe-silicide started to decompose and the carbon atoms diffused to the surface and formed surface graphite layers. With annealing at 1080degC, the free-Si segregats at the surface and formed Si-Si bonds, as well as the Si-C bonds consuming the surface graphite phase. (author)

  17. Si etching with reactive neutral beams of very low energy

    Energy Technology Data Exchange (ETDEWEB)

    Hara, Yasuhiro [Organization for Research and Development of Innovative Science and Technology, Kansai University, 3-3-35 Yamate-chou, Suita, Osaka 565-0871 (Japan); Hamagaki, Manabu; Mise, Takaya [RIKEN, 2-1, Hirosawa, Wako, Saitama 351-0198 (Japan); Iwata, Naotaka; Hara, Tamio [Toyota Technological Institute, 2-12-1 Hisakata, Tenpaku-ku, Nagoya 468-8511 (Japan)

    2014-12-14

    A Si etching process has been investigated with reactive neutral beams (NBs) extracted using a low acceleration voltage of less than 100 V from CF{sub 4} and Ar mixed plasmas. The etched Si profile shows that the etching process is predominantly anisotropic. The reactive NB has a constant Si etching rate in the acceleration voltage range from 20 V to 80 V. It is considered that low-energy NBs can trigger Si etching because F radicals adsorb onto the Si surface and weaken Si–Si bonds. The etching rate per unit beam flux is 33 times higher than that with Ar NB. These results show that the low-energy reactive NB is useful for damage-free high speed Si etching.

  18. H2O incorporation in the phosphorene/a-SiO2 interface: a first-principles study.

    Science.gov (United States)

    Scopel, Wanderlã L; Souza, Everson S; Miwa, R H

    2017-02-22

    Based on first-principles calculations, we investigate (i) the energetic stability and electronic properties of single-layer phosphorene (SLP) adsorbed on an amorphous SiO 2 surface (SLP/a-SiO 2 ), and (ii) the further incorporation of water molecules at the phosphorene/a-SiO 2 interface. In (i), we find that the phosphorene sheet binds to a-SiO 2 through van der Waals interactions, even in the presence of oxygen vacancies on the surface. The SLP/a-SiO 2 system presents a type-I band alignment, with the valence (conduction) band maximum (minimum) of the phosphorene lying within the energy gap of the a-SiO 2 substrate. The structure and the surface-potential corrugations promote the formation of electron-rich and electron-poor regions on the phosphorene sheet and at the SLP/a-SiO 2 interface. Such charge density puddles are strengthened by the presence of oxygen vacancies in a-SiO 2 . In (ii), because of the amorphous structure of the surface, we consider a number of plausible geometries for H 2 O embedded in the SLP/a-SiO 2 interface. There is an energetic preference for the formation of hydroxyl (OH) groups on the a-SiO 2 surface. Meanwhile, in the presence of oxygenated water or interstitial oxygen in the phosphorene sheet, we observe the formation of metastable OH bonded to the phosphorene, and the formation of energetically stable P-O-Si chemical bonds at the SLP/a-SiO 2 interface. Further x-ray absorption spectra simulations are performed, which aim to provide additional structural/electronic information on the oxygen atoms forming hydroxyl groups or P-O-Si chemical bonds at the interface region.

  19. Redetermination of clinobaryl-ite, BaBe(2)Si(2)O(7).

    Science.gov (United States)

    Domizio, Adrien J Di; Downs, Robert T; Yang, Hexiong

    2012-10-01

    Clinobaryl-ite, ideally BaBe(2)Si(2)O(7) (chemical name barium diberyllium disilicate), is a sorosilicate mineral and dimorphic with baryl-ite. It belongs to a group of compounds characterized by the general formula BaM(2+) (2)Si(2)O(7), with M(2+) = Be, Mg, Fe, Mn, Zn, Co, or Cu, among which the Be-, Fe-, and Cu-members have been found in nature. The crystal structure of clinobaryl-ite has been re-examined in this study based on single-crystal X-ray diffraction data collected from a natural sample from the type locality (Khibiny Massif, Kola Peninsula, Russia). The structure of clinobaryl-ite can be considered as a framework of BeO(4) and SiO(4) tetra-hedra, with one of the O atoms coordinated to two Be and one Si, one coordinated to two Si, and two O atoms coordinated to one Si and one Be atom. The BeO(4) tetra-hedra share corners, forming chains parallel to the c axis, which are inter-linked by the Si(2)O(7) units oriented parallel to the a axis. The Ba(2+) cations (site symmetry m..) are in the framework channels and are coordinated by eleven O atoms in form of an irregular polyhedron. The Si-O(br) (bridging O atom, at site symmetry m..) bond length, the Si-O(nbr) (non-bridging O atoms) bond lengths, and the Si-O-Si angle within the Si(2)O(7) unit are in marked contrast to the corresponding values determined in the previous study [Krivovichev et al. (2004 ▶). N. Jb. Miner. Mh. pp. 373-384].

  20. UV created weak and dangling bonds in aryl-substituted polysilylenes

    Czech Academy of Sciences Publication Activity Database

    Schauer, F.; Kuřitka, I.; Sáha, P.; Nešpůrek, Stanislav; Lipson, S.

    2006-01-01

    Roč. 352, 9-20 (2006), s. 1679-1682 ISSN 0022-3093. [International Conference on Amorphous and Nanocrystalline Semiconductors /21./. Lisbon, 4.9.2005-9.9.2005] Grant - others:GA MŠk(CZ) 1P05ME734; GA MŠk(CZ) 1P05ME729 Program:1P Institutional research plan: CEZ:AV0Z40500505 Keywords : polymers and organics Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.362, year: 2006

  1. In situ metalation of free base phthalocyanine covalently bonded to silicon surfaces

    Directory of Open Access Journals (Sweden)

    Fabio Lupo

    2014-11-01

    Full Text Available Free 4-undecenoxyphthalocyanine molecules were covalently bonded to Si(100 and porous silicon through thermic hydrosilylation of the terminal double bonds of the undecenyl chains. The success of the anchoring strategy on both surfaces was demonstrated by the combination of X-ray photoelectron spectroscopy with control experiments performed adopting the commercially available 2,3,9,10,16,17,23,24-octakis(octyloxy-29H,31H-phthalocyanine, which is not suited for silicon anchoring. Moreover, the study of the shape of the XPS N 1s band gave relevant information on the interactions occurring between the anchored molecules and the substrates. The spectra suggest that the phthalocyanine ring interacts significantly with the flat Si surface, whilst ring–surface interactions are less relevant on porous Si. The surface-bonded molecules were then metalated in situ with Co by using wet chemistry. The efficiency of the metalation process was evaluated by XPS measurements and, in particular, on porous silicon, the complexation of cobalt was confirmed by the disappearance in the FTIR spectra of the band at 3290 cm−1 due to –NH stretches. Finally, XPS results revealed that the different surface–phthalocyanine interactions observed for flat and porous substrates affect the efficiency of the in situ metalation process.

  2. Anisotropy in elastic properties of TiSi2 (C49, C40 and C54), TiSi and Ti5Si3: an ab-initio density functional study

    International Nuclear Information System (INIS)

    Niranjan, Manish K

    2015-01-01

    We present a comparative study of the anisotropy in the elastic properties of the C49, C54 and C40 phases of TiSi 2 , as well as orthorhombic TiSi and hexagonal Ti 5 Si 3 . The elastic constants, elastic moduli, Debye temperature and sound velocities are computed within the framework of density functional theory. The computed values of the elastic constants and moduli are found to be in excellent agreement with available experimental values. The average elastic moduli, such as Young’s modulus, shear modulus, bulk modulus and Poisson’s ratio, of polycrystalline aggregates are computed using the computed elastic constants of single crystals. The anisotropy in elastic properties is analyzed using estimates of shear anisotropic factors, bulk modulus anisotropic factors and variations in Young’s and bulk moduli in different crystallographic directions. Among the Ti–Si phases, the computed directional Young’s modulus profiles of C49 TiSi 2 and C40 TiSi 2 are found to be quite similar to those of bulk Si and Ti, respectively. In addition to the elastic properties, the electronic structure of five Ti–Si phases is studied. The density of states and planar charge density profiles reveal mixed covalent–metallic bonding in all Ti–Si phases. (paper)

  3. Ionic ASi{sub 2}N{sub 3} (A=Li, Na, K and Rb) stabilized by the covalent Si–N bonding: First-principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Huijun [College of Information Science and Engineering, Yanshan University, Qinhuangdao 066004 (China); Ren, Jiadong, E-mail: jdren@ysu.edu.cn [College of Information Science and Engineering, Yanshan University, Qinhuangdao 066004 (China); Wu, Lailei [Key Laboratory of Metastable Materials Science and Technology, College of Material Science and Engineering, Yanshan University, Qinhuangdao 066004 (China); Zhang, Jingwu, E-mail: zjw@ysu.edu.cn [Key Laboratory of Metastable Materials Science and Technology, College of Material Science and Engineering, Yanshan University, Qinhuangdao 066004 (China)

    2017-01-15

    The structural, elastic and electronic properties of LiSi{sub 2}N{sub 3} and its substitutions by Na, K and Rb were investigated through first-principles computations. The expansion of lattice parameters of ASi{sub 2}N{sub 3} from Li, Na, K to Rb is found to be determined by the bond angle of Si–N1–Si, which suggests a possible way to improve the lithium ionic conductivity by substitutions. ASi{sub 2}N{sub 3} (A=Li, Na, K and Rb) shows the similar elastic behaviors, while the electronic band gap gradually decreases from 5.1 to 3.4 eV from LiSi{sub 2}N{sub 3} to RbSi{sub 2}N{sub 3}. Interestingly, the analysis of electronic structure, crystal orbital Hamiltonian populations and Bader charges shows that the covalence of Si–N bonding is critical for the stability of ASi{sub 2}N{sub 3} phase. Among ASi{sub 2}N{sub 3} phases, there is a relatively high ionicity in NaSi{sub 2}N{sub 3}; the Si–N bond strength in [Si{sub 2}N{sub 3}]{sup −} net for KSi{sub 2}N{sub 3} and RbSi{sub 2}N{sub 3} is comparable to LiSi{sub 2}N{sub 3}, but stronger than NaSi{sub 2}N{sub 3}. - Graphic abstract: Universal trend of structural and electronic properties in alkaline metal silicon nitrides, ASi{sub 2}N{sub 3}, A=Li, Na, K and Rb. - Highlights: • Trend in structure, electronic and mechanical properties of ASi{sub 2}N{sub 3} (A=Li-Rb) were predicted. • Lattice expansion of ASi{sub 2}N{sub 3} induced by the bond angle of Si–N1–Si was found. • Calculated band gap decreases from 5.1 to 3.4 eV from LiSi{sub 2}N{sub 3} to RbSi{sub 2}N{sub 3}. • Covalent Si–N bonding is critical for the stability of ASi{sub 2}N{sub 3}.

  4. Room-Temperature Growth of SiC Thin Films by Dual-Ion-Beam Sputtering Deposition

    Directory of Open Access Journals (Sweden)

    C. G. Jin

    2008-01-01

    Full Text Available Silicon carbide (SiC films were prepared by single and dual-ion-beamsputtering deposition at room temperature. An assisted Ar+ ion beam (ion energy Ei = 150 eV was directed to bombard the substrate surface to be helpful for forming SiC films. The microstructure and optical properties of nonirradicated and assisted ion-beam irradicated films have been characterized by transmission electron microscopy (TEM, scanning electron microscopy (SEM, Fourier transform infrared spectroscopy (FTIR, and Raman spectra. TEM result shows that the films are amorphous. The films exposed to a low-energy assisted ion-beam irradicated during sputtering from a-SiC target have exhibited smoother and compacter surface topography than which deposited with nonirradicated. The ion-beam irradicated improves the adhesion between film and substrate and releases the stress between film and substrate. With assisted ion-beam irradicated, the density of the Si–C bond in the film has increased. At the same time, the excess C atoms or the size of the sp2 bonded clusters reduces, and the a-Si phase decreases. These results indicate that the composition of the film is mainly Si–C bond.

  5. Examining the free radical bonding mechanism of benzoquinone– and hydroquinone–methanol passivation of silicon surfaces

    International Nuclear Information System (INIS)

    Kotulak, Nicole A.; Chen, Meixi; Schreiber, Nikolas; Jones, Kevin; Opila, Robert L.

    2015-01-01

    Highlights: • Photons are required for high levels of c-Si passivation by both BQ/ME and HQ/ME solutions. • Protons are required for high levels of c-Si passivation by both BQ/ME and HQ/ME solutions. • The free radical QH· is the likely passivating species for c-Si surfaces from BQ/ME and HQ/ME solutions. - Abstract: The surface passivation of p-benzoquinone (BQ) and hydroquinone (HQ) when dissolved in methanol (ME) has been examined through effective lifetime testing of crystalline silicon (c-Si) wafers treated with the aforementioned solutions. Changes in the availability of both photons and protons in the solutions were demonstrated to affect the level of passivation achieved. The requirement of both excess protons and ambient light exposure to maintain high effective lifetimes supports the presence of a free radical species that drives the surface passivation. Surface analysis suggests a 1:1 ratio of HQ-like bonds to methoxy bonds on the c-Si surface after treatment with a BQ/ME solution.

  6. Redetermination of clinobarylite, BaBe2Si2O7

    Directory of Open Access Journals (Sweden)

    Adrien J. Di Domizio

    2012-10-01

    Full Text Available Clinobarylite, ideally BaBe2Si2O7 (chemical name barium diberyllium disilicate, is a sorosilicate mineral and dimorphic with barylite. It belongs to a group of compounds characterized by the general formula BaM2+2Si2O7, with M2+ = Be, Mg, Fe, Mn, Zn, Co, or Cu, among which the Be-, Fe-, and Cu-members have been found in nature. The crystal structure of clinobarylite has been re-examined in this study based on single-crystal X-ray diffraction data collected from a natural sample from the type locality (Khibiny Massif, Kola Peninsula, Russia. The structure of clinobarylite can be considered as a framework of BeO4 and SiO4 tetrahedra, with one of the O atoms coordinated to two Be and one Si, one coordinated to two Si, and two O atoms coordinated to one Si and one Be atom. The BeO4 tetrahedra share corners, forming chains parallel to the c axis, which are interlinked by the Si2O7 units oriented parallel to the a axis. The Ba2+ cations (site symmetry m.. are in the framework channels and are coordinated by eleven O atoms in form of an irregular polyhedron. The Si—Obr (bridging O atom, at site symmetry m.. bond length, the Si—Onbr (non-bridging O atoms bond lengths, and the Si—O—Si angle within the Si2O7 unit are in marked contrast to the corresponding values determined in the previous study [Krivovichev et al. (2004. N. Jb. Miner. Mh. pp. 373–384].

  7. Muonium hyperfine parameters in Si1-x Ge x alloys

    International Nuclear Information System (INIS)

    King, Philip; Lichti, Roger; Cottrell, Stephen; Yonenaga, Ichiro

    2006-01-01

    We present studies of muonium behaviour in bulk, Czochralski-grown Si 1- x Ge x alloy material, focusing in particular on the hyperfine parameter of the tetrahedral muonium species. In contrast to the bond-centred species, the hyperfine parameter of the tetrahedral-site muonium centre (Mu T ) appears to vary non-linearly with alloy composition. The temperature dependence of the Mu T hyperfine parameter observed in low-Ge alloy material is compared with that seen in pure Si, and previous models of the Mu T behaviour in Si are discussed in the light of results from Si 1- x Ge x alloys

  8. Influence of Si and N additions on structure and phase stability of Ge{sub 2}Sb{sub 2}Te{sub 5} thin films

    Energy Technology Data Exchange (ETDEWEB)

    Koelpin, Helmut; Music, Denis; Mykhaylonka, Ruslan; Schneider, Jochen M [Materials Chemistry, RWTH Aachen University, D-52056 Aachen (Germany); Laptyeva, Galyna; Ghadimi, Reza; Richter, Silvia; Mayer, Joachim [Central Facility for Electron Microscopy, RWTH Aachen University, Ahornstrasse 55, D-52074 Aachen (Germany); Merget, Florian [Institute of Semiconductor Electronics, RWTH Aachen University, Sommerfeldstrasse 24, D-52074 Aachen (Germany)

    2009-10-28

    The influence of Si and N in Ge{sub 2}Sb{sub 2}Te{sub 5} (space group Fm3-barm) on structure and phase stability thereof was studied experimentally by thin film growth and characterization as well as theoretically by ab initio calculations. It was found that Si and N most probably accumulate in the amorphous matrix embedding Ge{sub 2}Sb{sub 2}Te{sub 5} grains. The incorporation of Si and N in these samples causes an increase of the crystallization temperature and the formation of finer grains. N is more efficient in increasing the crystallization temperature and in reducing the grain size than Si which can be understood based on the bonding analysis. The incorporation of both Si and N in Ge{sub 2}Sb{sub 2}Te{sub 5} is energetically unfavourable, leading to finer grains and larger crystallization temperatures. While in the case of Si additions no significant changes in bonding are observed, N additions appear to enable the formation of strong Te-N bonds in the amorphous matrix, which are shown to be almost twice as strong as the strongest bonds in unalloyed Ge{sub 2}Sb{sub 2}Te{sub 5}.

  9. Passive characterization and active testing of epoxy bonded regenerators for room temperature magnetic refrigeration

    DEFF Research Database (Denmark)

    Lei, Tian; Navickaité, Kristina; Engelbrecht, Kurt

    2017-01-01

    -layer AMR based on spherical particles is tested actively in a small reciprocating magnetic refrigerator, achieving a no-load temperature span of 16.8 °C using about 143 g of epoxy-bonded La(Fe,Mn,Si)13Hy materials. Simulations based on a one-dimensional (1D) AMR model are also implemented to validate......Epoxy bonded regenerators of both spherical and irregular La(Fe,Mn,Si)13Hy particles have been developed aiming at increasing the mechanical strength of active magnetic regenerators (AMR) loaded with brittle magnetocaloric materials and improving the flexibility of shaping the regenerator geometry....... Although the magnetocaloric properties of these materials are well studied, the flow and heat transfer characteristics of the epoxy bonded regenerators have seldom been investigated. This paper presents a test apparatus that passively characterizes regenerators using a liquid heat transfer fluid...

  10. Wet etching characteristics of a HfSiON high-k dielectric in HF-based solutions

    International Nuclear Information System (INIS)

    Li Yongliang; Xu Qiuxia

    2010-01-01

    The wet etching properties of a HfSiON high-k dielectric in HF-based solutions are investigated. HF-based solutions are the most promising wet chemistries for the removal of HfSiON, and etch selectivity of HF-based solutions can be improved by the addition of an acid and/or an alcohol to the HF solution. Due to densification during annealing, the etch rate of HfSiON annealed at 900 0 C for 30 s is significantly reduced compared with as-deposited HfSiON in HF-based solutions. After the HfSiON film has been completely removed by HF-based solutions, it is not possible to etch the interfacial layer and the etched surface does not have a hydrophobic nature, since N diffuses to the interface layer or Si substrate formation of Si-N bonds that dissolves very slowly in HF-based solutions. Existing Si-N bonds at the interface between the new high-k dielectric deposit and the Si substrate may degrade the carrier mobility due to Coulomb scattering. In addition, we show that N 2 plasma treatment before wet etching is not very effective in increasing the wet etch rate for a thin HfSiON film in our case. (semiconductor technology)

  11. First principles investigation of interaction between impurity atom (Si, Ge, Sn) and carbon atom in diamond-like carbon system

    International Nuclear Information System (INIS)

    Li, Xiaowei; Wang, Aiying; Lee, Kwang-Ryeol

    2012-01-01

    The interaction between impurity atom (Si, Ge, and Sn) and carbon atom in diamond-like carbon (DLC) system was investigated by the first principles simulation method based on the density functional theory. The tetrahedral configuration was selected as the calculation model for simplicity. When the bond angle varied in a range of 90°–130° from the equivalent state of 109.471°, the distortion energy and the electronic structures including charge density of the highest occupied molecular orbital (HOMO) and partial density of state (PDOS) in the different systems were calculated. The results showed that the addition of Si, Ge and Sn atom into amorphous carbon matrix significantly decreased the distortion energy of the system as the bond angles deviated from the equilibrium one. Further studies of the HOMO and PDOS indicated that the weak covalent bond between Si(Ge, Sn) and C atoms was formed with the decreased strength and directionality, which were influenced by the electronegative difference. These results implied that the electron transfer behavior at the junction of carbon nano-devices could be tailored by the impurity element, and the compressive stress in DLC films could be reduced by the incorporation of Si, Ge and Sn because of the formation of weaker covalent bonds. - Highlights: ►Distortion energy after bond angle distortion was decreased comparing with C-C unit. ►The weak covalent bond was formed between impurity atoms and corner carbon atoms. ►Observed electron transfer behavior affected the strength and directionality of bond. ►Reduction of strength and directionality of bond contributed to small energy change.

  12. Coupling gold nanoparticles to silica nanoparticles through disulfide bonds for glutathione detection

    International Nuclear Information System (INIS)

    Shi Yupeng; Zhang Heng; Zhang Zhaomin; Yi Changqing; Yue Zhenfeng; Teng, Kar-Seng; Li Meijin; Yang Mengsu

    2013-01-01

    Advances in the controlled assembly of nanoscale building blocks have resulted in functional devices which can find applications in electronics, biomedical imaging, drug delivery etc. In this study, novel covalent nanohybrid materials based upon [Ru(bpy) 3 ] 2+ -doped silica nanoparticles (SiNPs) and gold nanoparticles (AuNPs), which could be conditioned as OFF–ON probes for glutathione (GSH) detection, were designed and assembled in sequence, with the disulfide bonds as the bridging elements. The structural and optical properties of the nanohybrid architectures were characterized using transmission electron microscopy, UV–vis spectroscopy and fluorescence spectroscopy, respectively. Zeta potential measurements, x-ray photoelectron spectroscopy and Fourier transform infrared spectroscopy were employed to monitor the reaction processes of the SiNPs–S–S–COOH and SiNPs–S–S–AuNPs synthesis. It was found that the covalent nanohybrid architectures were fluorescently dark (OFF state), indicating that SiNPs were effectively quenched by AuNPs. The fluorescence of the OFF–ON probe was resumed (ON state) when the bridge of the disulfide bond was cleaved by reducing reagents such as GSH. This work provides a new platform and strategy for GSH detection using covalent nanohybrid materials. (paper)

  13. Preparation and properties of isotropic Nd-Fe-B bonded magnets with sodium silicate binder

    Energy Technology Data Exchange (ETDEWEB)

    Liu, W.Q.; Hu, R.J.; Yue, M., E-mail: yueming@bjut.edu.cn; Yin, Y.X.; Zhang, D.T.

    2017-08-01

    Graphical abstract: To improve the working temperature of bonded Nd-Fe-B magnets, the heat-resistant binder, sodium silicate, was used to prepare new type bonded Nd-Fe-B magnets. The three-dimensional Si-O-Si structure formed in the curing process has excellent strength; it can ensure that the bonded magnets have a certain shape and usable magnetic properties when working at 200 °C. - Highlights: • Sodium silicate enables bonded Nd-Fe-B magnets to be used for higher operation temperatures. • The sodium silicate bonded magnets exhibit usable maximum energy product of 4.057 MGOe at 200 °C. • The compressive strength of sodium silicate bonded magnets is twice bigger than that of epoxy resin bonded magnets. - Abstract: In present study, sodium silicate, a kind of heat-resistant binder, was used to prepare bonded Nd-Fe-B magnets with improved thermal stability and mechanical strength. Effect of curing temperature and curing time of the new binder to the magnetic properties, microstructure, and mechanical strength of the magnets was systematically investigated. Fracture surface morphology observation show that sodium silicate in bonded magnets could completely be cured at 175 °C for 40 min, and the magnets prepared under this condition exhibit optimal properties. They exhibit usable magnetic properties of B{sub r} of 4.66 kGs, H{sub cj} of 4.84 kOe, and (BH){sub max} of 4.06 MGOe at 200 °C. Moreover, the magnets possess high compressive strength of 63 MPa.

  14. Realizing a facile and environmental-friendly fabrication of high-performance multi-crystalline silicon solar cells by employing ZnO nanostructures and an Al2O3 passivation layer

    Science.gov (United States)

    Chen, Hong-Yan; Lu, Hong-Liang; Sun, Long; Ren, Qing-Hua; Zhang, Hao; Ji, Xin-Ming; Liu, Wen-Jun; Ding, Shi-Jin; Yang, Xiao-Feng; Zhang, David Wei

    2016-01-01

    Nowadays, the multi-crystalline silicon (mc-Si) solar cells dominate the photovoltaic industry. However, the current acid etching method on mc-Si surface used by firms can hardly suppress the average reflectance value below 25% in the visible light spectrum. Meanwhile, the nitric acid and the hydrofluoric contained in the etching solution is both environmental unfriendly and highly toxic to human. Here, a mc-Si solar cell based on ZnO nanostructures and an Al2O3 spacer layer is demonstrated. The eco-friendly fabrication is realized by low temperature atomic layer deposition of Al2O3 layer as well as ZnO seed layer. Moreover, the ZnO nanostructures are prepared by nontoxic and low cost hydro-thermal growth process. Results show that the best passivation quality of the n+ -type mc-Si surface can be achieved by balancing the Si dangling bond saturation level and the negative charge concentration in the Al2O3 film. Moreover, the average reflectance on cell surface can be suppressed to 8.2% in 400–900 nm range by controlling the thickness of ZnO seed layer. With these two combined refinements, a maximum solar cell efficiency of 15.8% is obtained eventually. This work offer a facile way to realize the environmental friendly fabrication of high performance mc-Si solar cells. PMID:27924911

  15. Chemical state analysis of heavily phosphorus-doped epitaxial silicon films grown on Si (1 0 0) by X-ray photoelectron spectroscopy

    Science.gov (United States)

    Lee, Minhyeong; Kim, Sungtae; Ko, Dae-Hong

    2018-06-01

    In this work, we investigated the chemical bonding states in highly P-doped Si thin films epitaxially grown on Si (0 0 1) substrates using high-resolution X-ray photoelectron spectroscopy (HR-XPS). HR-XPS P 2p core-level spectra clearly show spin-orbital splitting between P 2p1/2 and P 2p3/2 peaks in Si films doped with a high concentration of P. Moreover, the intensities of P 2p1/2 and P 2p3/2 peaks for P-doped Si films increase with P concentrations, while their binding energies remained almost identical. These results indicate that more P atoms are incorporated into the substitutional sites of the Si lattice with the increase of P concentrations. In order to identify the chemical states of P-doped Si films shown in XPS Si 2p spectra, the spectra of bulk Si were subtracted from those of Si:P samples, which enables us to clearly identify the new chemical state related to Sisbnd P bonds. We observed that the presence of the two well-resolved new peaks only for the Si:P samples at the binding energy higher than those of a Sisbnd Si bond, which is due to the strong electronegativity of P than that of Si. Experimental findings in this study using XPS open up new doors for evaluating the chemical states of P-doped Si materials in fundamental researches as well as in industrial applications.

  16. Laser-induced transformation of GaS and GaSe nanosheets to ...

    Indian Academy of Sciences (India)

    Administrator

    Carbon nanotubes and fullerenes formed by rolling and wrapping of graphene layers have captivated the ... to the c-axis (||c) show the presence of dangling bonds due to the absence of S or M/W atoms at the ... actions and bonding within a layer is predominantly cova- lent. On the basis of strain energy arguments, it is.

  17. Why is the Bond Multiplicity in C2 so Elusive?

    Czech Academy of Sciences Publication Activity Database

    Cooper, D.L.; Penotti, F.E.; Ponec, Robert

    2015-01-01

    Roč. 1053, SI (2015), s. 189-194 ISSN 2210-271X Institutional support: RVO:67985858 Keywords : bond multiplicity in C2 * spin correlation matrices * full GVB and spin-coupled Subject RIV: CC - Organic Chemistry Impact factor: 1.403, year: 2015

  18. Nb{sub 2}OsB{sub 2}, with a new twofold superstructure of the U{sub 3}Si{sub 2} type: Synthesis, crystal chemistry and chemical bonding

    Energy Technology Data Exchange (ETDEWEB)

    Mbarki, Mohammed; Touzani, Rachid St.; Fokwa, Boniface P.T., E-mail: boniface.fokwa@ac.rwth-aachen.de

    2013-07-15

    The new ternary metal-rich boride, Nb{sub 2}OsB{sub 2}, was synthesized by arc-melting the elements in a water-cooled copper crucible under an argon atmosphere. The compound was characterized from single-crystal X-ray data and EDX measurements. It crystallizes as a new superstructure (space group P4/mnc, no. 128) of the tetragonal U{sub 3}Si{sub 2}-structure type with lattice parameters a=5.922(1) Å and c=6.879(2) Å. All of the B atoms are involved in B{sub 2} dumbbells with B–B distances of 1.89(4) Å. Structure relaxation using VASP (Vienna ab intio Simulation Package) has confirmed the space group and the lattice parameters. According to electronic structure calculations (TB–LMTO–ASA), the homoatomic B–B interactions are optimized and very strong, but relatively strong heteroatomic Os–B, Nb–B and Nb–Os bonds are also found: These interactions, which together build a three-dimensional network, are mainly responsible for the structural stability of this new phase. The density of state at the Fermi level predicts metallic behavior, as expected, from this metal-rich boride. - Graphical abstract: Nb{sub 2}OsB{sub 2} is, to the best of our knowledge, the first fully characterized phase in the ternary Nb–Os–B system. It crystallizes (space group P4/mnc, 128) with a new twofold superstructure of the U{sub 3}Si{sub 2} structure type (space group P4/mbm, 127), and is therefore the first boride in this structure family crystallizing with a superstructure of the U{sub 3}Si{sub 2} structure type. We show that the distortions leading to this superstructure occurs mainly in the Nb-layer, which tries to accommodate the large osmium atoms. The consequence of this puckering is the building osmium dumbbells instead of chains along [001]. - Highlights: • First compound in the Nb–Os–B system. • New twofold superstructure of U{sub 3}Si{sub 2} structure type. • Puckering of Nb-layer responsible for superstructure occurrence. • Chemical bonding studied

  19. The Effects of Al and Ti Additions on the Structural Stability, Mechanical and Electronic Properties of D8m-Structured Ta5Si3

    Directory of Open Access Journals (Sweden)

    Linlin Liu

    2016-05-01

    Full Text Available In the present study, the influence of substitutional elements (Ti and Al on the structural stability, mechanical properties, electronic properties and Debye temperature of Ta5Si3 with a D8m structure were investigated by first principle calculations. The Ta5Si3 alloyed with Ti and Al shows negative values of formation enthalpies, indicating that these compounds are energetically stable. Based on the values of formation enthalpies, Ti exhibits a preferential occupying the Ta4b site and Al has a strong site preference for the Si8h site. From the values of the bulk modulus (B, shear modulus (G and Young’s modulus (E, we determined that both Ti and Al additions decrease both the shear deformation resistance and the elastic stiffness of D8m structured Ta5Si3. Using the shear modulus/bulk modulus ratio (G/B, Poisson’s ratio (υ and Cauchy’s pressure, the effect of Ti and Al additions on the ductility of D8m-structured Ta5Si3 are explored. The results show that Ti and Al additions reduce the hardness, resulting in solid solution softening, but improve the ductility of D8m-structured Ta5Si3. The electronic calculations reveal that Ti and Al additions change hybridization between Ta-Si and Si-Si atoms for the binary D8m-structured Ta5Si3. The new Ta-Al bond is weaker than the Ta-Si covalent bonds, reducing the covalent property of bonding in D8m-structured Ta5Si3, while the new strong Ti4b-Ti4b anti-bonding enhances the metallic behavior of the binary D8m-structured Ta5Si3. The change in the nature of bonding can well explain the improved ductility of D8m-structured Ta5Si3 doped by Ti and Al. Moreover, the Debye temperatures, ΘD, of D8m-structured Ta5Si3 alloying with Ti and Al are decreased as compared to the binary Ta5Si3.

  20. Effect of oxygen clusters on optics, magnetism, and conductivity of (In2O3)0.9(SrO)0.1

    Science.gov (United States)

    Okunev, V. D.; Szymczak, H.; Szymczak, R.; Gierłowski, P.; Glot, A. B.; Bondarchuk, A. N.; Burkhovetski, V. V.

    2016-04-01

    We show that in In2O3-SrO ceramics with disordered structure and oxygen clusters in nanovoids, the band tails of valence and conduction bands form "negative" gap. Two types of magnetism are observed. One of them caused by formation of the "dangling bond+O2- ion" centers has been found in the samples saturated with oxygen. Another type is associated with the presence of dangling bonds in the oxygen-depleted samples. At Tconductivity of the samples. At T<54.8 K, the effects related to magnetic phase transitions in the clusters of crystalline oxygen are observed. The changes in resistance of the samples in the range of T=5-300 K correspond to the Mott's law at a dependence of local activation energy on the phase state of oxygen clusters.

  1. Impact of recess etching and surface treatments on ohmic contacts regrown by molecular-beam epitaxy for AlGaN/GaN high electron mobility transistors

    Energy Technology Data Exchange (ETDEWEB)

    Joglekar, S.; Azize, M.; Palacios, T. [Microsystems Technology Laboratories, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, Massachusetts 02139 (United States); Beeler, M.; Monroy, E. [Université Grenoble-Alpes, 38000 Grenoble (France); CEA Grenoble, INAC-PHELIQS, 38000 Grenoble (France)

    2016-07-25

    Ohmic contacts fabricated by regrowth of n{sup +} GaN are favorable alternatives to metal-stack-based alloyed contacts in GaN-based high electron mobility transistors. In this paper, the influence of reactive ion dry etching prior to regrowth on the contact resistance in AlGaN/GaN devices is discussed. We demonstrate that the dry etch conditions modify the surface band bending, dangling bond density, and the sidewall depletion width, which influences the contact resistance of regrown contacts. The impact of chemical surface treatments performed prior to regrowth is also investigated. The sensitivity of the contact resistance to the surface treatments is found to depend upon the dangling bond density of the sidewall facets exposed after dry etching. A theoretical model has been developed in order to explain the observed trends.

  2. Enstatite, Mg2Si2O6: A neutron diffraction refinement of the crystal structure and a rigid-body analysis of the thermal vibration

    International Nuclear Information System (INIS)

    Ghose, S.; Schomaker, V.; McMullan, R.K.

    1986-01-01

    Synthetic enstatite, Mg 2 Si 2 O 6 , is orthorhombic, space group Pbca, with eight formula units per cell and lattice parameters a = 18.235(3), b = 8.818(1), c = 5.179(1) A at 23 0 C. A least-squares structure refinement based on 1790 neutron intensity data converged with an agreement factor R(F 2 ) = 0.032, yielding Mg-O and Si-O bond lengths with standard deviations of 0.0007 and 0.0008 A, respectively. The variations observed in the Si-O bond lengths within the silicate tetrahedra A and B are caused by the differences in primary coordination of the oxygen atoms and the proximity of the magnesium ions to the silicon atoms. The latter effect is most pronounced for the bridging bonds of tetrahedron. A. The smallest O-Si-O angle is the result of edge-sharing by the Mg(2) octahedron and the A tetrahedron. An analysis of rigid-body thermal vibrations of the two crystallographically independent [SiO 4 ] tetrahedra indicates considerable librational motion, leading to a thermal correction of apparent Si-O bond lengths as large as +0.002 A at room temperature. (orig.)

  3. Structural and electronic properties of low-index stoichiometric BiOI surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Dai, Wen-Wu; Zhao, Zong-Yan, E-mail: zzy@kmust.edu.cn

    2017-06-01

    As promising photocatalyst driven by visible-light, BiOI has attracted more and more attention in the past years. However, the surface structure and properties of BiOI that is the most important place for the photocatalytic have not been investigated in details. To this end, density functional theory was performed to calculate the structural and electronic properties of four low-index stoichiometric surfaces of BiOI. It is found that the relaxation of the low-index BiOI surfaces are relatively small, especially the (001) surface. Thus, the surface energies of BiOI are very relatively small. Moreover, there are a few surface states below the bottom of conduction band in the first layer except the (001) surface, which maybe capture the photo-excited carriers. In all of the most stable terminated planes, all the dangling bonds are cleaved from the broken Bi-O bonds. In the case of (001) surface, the dangling bond density of Bi atoms for the (001) surface is zero per square nano. Therefore, the (001) surface is thermodynamically lowest-energy surface of BiOI, and it is the predominant surface (51.4%). As a final remark, the dangling bonds density of bismuth atoms determines not only the surface energy, but also the surface relaxation. Finally, the equilibrium morphology of BiOI was also proposed and provided, which is determined through the Wulff construction. These results will help us to better understand the underlying photocatalytic mechanism that is related to BiOI surfaces, and provide theoretical support for some experimental studies about BiOI-based photocatalyst in future. - Highlights: • Four low-index BiOI surfaces have been calculated by DFT method. • The relaxations of the low-index BiOI surfaces are relatively small. • There are a few surface states below the bottom of conduction band in the first layer. • The dangling bonds density of bismuth atoms determines not only the surface energy, but also the surface relaxation. • The thermodynamic

  4. Graphene composites containing chemically bonded metal oxides

    Indian Academy of Sciences (India)

    the oxide layers are chemically bonded to graphene (Zhang ... sists of three glass chambers, one to contain the metal halide. (TiCl4, SiCl4 ... In this step, the metal halide reacts with the oxygen function- ... 1·0 g of FeCl3 were vigorously stirred in 30 ml of ethylene ... Reaction with water vapour results in hydrolysis of the un-.

  5. On the atomic structure of liquid Ni-Si alloys: a neutron diffraction study

    Science.gov (United States)

    Gruner, S.; Marczinke, J.; Hennet, L.; Hoyer, W.; Cuello, G. J.

    2009-09-01

    The atomic structure of the liquid NiSi and NiSi2 alloys is investigated by means of neutron diffraction experiments with isotopic substitution. From experimental data-sets obtained using four Ni isotopes, partial structure factors and pair correlation functions are obtained by applying a reverse Monte Carlo modelling approach. Both alloys were found to exhibit a strong tendency to hetero-coordination within the first coordination shell. In particular, covalent Si-Si bonds with somewhat greater distances seem to influence the structure of the liquid NiSi alloy.

  6. On the atomic structure of liquid Ni-Si alloys: a neutron diffraction study

    Energy Technology Data Exchange (ETDEWEB)

    Gruner, S; Marczinke, J; Hoyer, W [Institute of Physics, Chemnitz University of Technology, D-09107 Chemnitz (Germany); Hennet, L [CNRS-CEMHTI, University of Orleans, F-45071 Orleans (France); Cuello, G J, E-mail: sascha.gruner@physik.tu-chemnitz.d [Institute Laue-Langevin, PO Box 156, F-38042 Grenoble (France)

    2009-09-23

    The atomic structure of the liquid NiSi and NiSi{sub 2} alloys is investigated by means of neutron diffraction experiments with isotopic substitution. From experimental data-sets obtained using four Ni isotopes, partial structure factors and pair correlation functions are obtained by applying a reverse Monte Carlo modelling approach. Both alloys were found to exhibit a strong tendency to hetero-coordination within the first coordination shell. In particular, covalent Si-Si bonds with somewhat greater distances seem to influence the structure of the liquid NiSi alloy.

  7. Application of SiC masses as tube liners in municipal incinerators. Anwendung von SiC-Massen fuer Rohrverkleidungen in kommunalen Muellverbrennungsanlagen

    Energy Technology Data Exchange (ETDEWEB)

    Jeon, In Soo.

    1993-09-02

    Phosphate-bonded SiC masses with different additives were investigated. The reference mass was a SiC mass consisting of 90% by mass of SiC and 10% by mass of Al[sub 2]O[sub 3]. The reactive alumina ([alpha]-Al[sub 2]O[sub 3]) served as reaction partner for the aluminium phosphate binder. The physical and thermomechanical properties as well as the corrosion resistance of the developed SiC masses were investigated, and the reactions of the additives with the aluminium phosphate binder were investigated. The best combination of properties required of a refractory liner for waste incinerators was found in masses with Si[sub 3]N[sub 4] additives. These masses have optimal physical and thermomechanical properties and a high resistance to the corrosive gases and alkaline slags produced in modern incinerators. (orig./EF)

  8. III–Vs on Si for photonic applications—A monolithic approach

    International Nuclear Information System (INIS)

    Wang, Zhechao; Junesand, Carl; Metaferia, Wondwosen; Hu, Chen; Wosinski, Lech; Lourdudoss, Sebastian

    2012-01-01

    Highlights: ► Monolithic evanescently coupled silicon laser (MECSL) structure treated. ► Optical mode profiles and thermal resistivity of MECSL optimized by simulation. ► MECSL through epitaxial lateral overgrowth (ELOG) of InP on Si exemplified. ► Passive waveguide in MECSL also acts as the defect filtering mask in ELOG. ► Growth of dislocation free thin InP layer on Si by ELOG for MECSL demonstrated. - Abstract: Epitaxial lateral overgrowth (ELOG) technology is demonstrated as a viable technology to realize monolithic integration of III-Vs on silicon. As an alternative to wafer-to-wafer bonding and die-to-wafer bonding, ELOG provides an attractive platform for fabricating discrete and integrated components in high volume at low cost. A possible route for monolithic integration of III–Vs on silicon for silicon photonics is exemplified by the case of a monolithic evanescently coupled silicon laser (MECSL) by combining InP on Si/SiO 2 through ELOG. Passive waveguide in MECSL also acts as the defect filtering mask in ELOG. The structural design of a monolithic evanescently coupled silicon laser (MECSL) and its thermal resistivity are established through simulations. Material studies to realize the above laser through ELOG are undertaken by studying appropriate ELOG pattern designs to achieve InP on narrow regions of silicon. We show that defect-free InP can be obtained on SiO 2 as the first step which paves the way for realizing active photonic devices on Si/SiO 2 waveguides, e.g. an MECSL.

  9. Combined Thermomechanical and Environmental Durability of Environmental Barrier Coating Systems on SiC/SiC Ceramic Matrix Composites

    Science.gov (United States)

    Zhu, Dongming; Harder, Bryan; Bhatt, Ramakrishna

    2016-01-01

    Environmental barrier coatings (EBCs) and SiC/SiC ceramic matrix composites (CMCs) will play a crucial role in next generation turbine engines for hot-section component applications. The development of prime-reliant environmental barrier coatings is essential to the EBC-CMC system durability, ensuring the successful implementations of the high temperature and lightweight engine component technologies for engine applications.This paper will emphasize recent NASA environmental barrier coating and CMC developments for SiC/SiC turbine airfoil components, utilizing advanced coating compositions and processing methods. The emphasis has been particularly placed on thermomechanical and environment durability evaluations of EBC-CMC systems. We have also addressed the integration of the EBCs with advanced SiC/SiC CMCs, and studied the effects of combustion environments and Calcium-Magnesium-Alumino-Silicate (CMAS) deposits on the durability of the EBC-CMC systems under thermal gradient and mechanical loading conditions. Advanced environmental barrier coating systems, including multicomponent rare earth silicate EBCs and HfO2-Si based bond coats, will be discussed for the performance improvements to achieve better temperature capability and CMAS resistance for future engine operating conditions.

  10. Low temperature internal friction in La75Al20Si5 metallic glass

    International Nuclear Information System (INIS)

    Zolotukhin, I.V.; Kalinin, Yu.E.

    1991-01-01

    Results of investigation of temperature dependence of internal friction (IF) in amorphous alloy La 75 Al 20 Si 5 are presented. The amorphous state was atteined by quenching from liquid melt at a rate of 10 5 -10 6 K/s. Two IF maxima at Q -1 (T) dependence are observed at the temperatures of 185 and 230 K. Increase in the frequency of mechanical vibrations results in the shift of IF maxima to the side of high temperatures, which indicates their relaxation origin. The first peak of IF in the studied alloy La 75 Al 20 Si 5 is in all probability related to reorientation of chemical bonds La-La and La-Al. The maximum at T∼230 K is related to the switching of La-Si chemical bonds

  11. On the Mass Fractal Character of Si-Based Structural Networks in Amorphous Polymer Derived Ceramics

    Directory of Open Access Journals (Sweden)

    Sabyasachi Sen

    2015-03-01

    Full Text Available The intermediate-range packing of SiNxC4−x (0 ≤ x ≤ 4 tetrahedra in polysilycarbodiimide and polysilazane-derived amorphous SiCN ceramics is investigated using 29Si spin-lattice relaxation nuclear magnetic resonance (SLR NMR spectroscopy. The SiCN network in the polysilylcarbodiimide-derived ceramic consists predominantly of SiN4 tetrahedra that are characterized by a 3-dimensional spatial distribution signifying compact packing of such units to form amorphous Si3N4 clusters. On the other hand, the SiCN network of the polysilazane-derived ceramic is characterized by mixed bonded SiNxC4−x tetrahedra that are inefficiently packed with a mass fractal dimension of Df ~2.5 that is significantly lower than the embedding Euclidean dimension (D = 3. This result unequivocally confirms the hypothesis that the presence of dissimilar atoms, namely, 4-coordinated C and 3-coordinated N, in the nearest neighbor environment of Si along with some exclusion in connectivity between SiCxN4−x tetrahedra with widely different N:C ratios and the absence of bonding between C and N result in steric hindrance to an efficient packing of these structural units. It is noted that similar inefficiencies in packing are observed in polymer-derived amorphous SiOC ceramics as well as in proteins and binary hard sphere systems.

  12. Confined high-pressure chemical deposition of hydrogenated amorphous silicon.

    Science.gov (United States)

    Baril, Neil F; He, Rongrui; Day, Todd D; Sparks, Justin R; Keshavarzi, Banafsheh; Krishnamurthi, Mahesh; Borhan, Ali; Gopalan, Venkatraman; Peacock, Anna C; Healy, Noel; Sazio, Pier J A; Badding, John V

    2012-01-11

    Hydrogenated amorphous silicon (a-Si:H) is one of the most technologically important semiconductors. The challenge in producing it from SiH(4) precursor is to overcome a significant kinetic barrier to decomposition at a low enough temperature to allow for hydrogen incorporation into a deposited film. The use of high precursor concentrations is one possible means to increase reaction rates at low enough temperatures, but in conventional reactors such an approach produces large numbers of homogeneously nucleated particles in the gas phase, rather than the desired heterogeneous deposition on a surface. We report that deposition in confined micro-/nanoreactors overcomes this difficulty, allowing for the use of silane concentrations many orders of magnitude higher than conventionally employed while still realizing well-developed films. a-Si:H micro-/nanowires can be deposited in this way in extreme aspect ratio, small-diameter optical fiber capillary templates. The semiconductor materials deposited have ~0.5 atom% hydrogen with passivated dangling bonds and good electronic properties. They should be suitable for a wide range of photonic and electronic applications such as nonlinear optical fibers and solar cells. © 2011 American Chemical Society

  13. The Nature of the Idealized Triple Bonds Between Principal Elements and the σ Origins of Trans-Bent Geometries-A Valence Bond Study.

    Science.gov (United States)

    Ploshnik, Elina; Danovich, David; Hiberty, Philippe C; Shaik, Sason

    2011-04-12

    We describe herein a valence bond (VB) study of 27 triply bonded molecules of the general type X≡Y, where X and Y are main element atoms/fragments from groups 13-15 in the periodic table. The following conclusions were derived from the computational data: (a) Single π-bond and double π-bond energies for the entire set correlate with the "molecular electronegativity", which is the sum of the X and Y electronegativites for X≡Y. The correlation with the molecular electronegativity establishes a simple rule of periodicity: π-bonding strength generally increases from left to right in a period and decreases down a column in the periodic table. (b) The σ frame invariably prefers trans bending, while π-bonding gets destabilized and opposes the trans distortion. In HC≡CH, the π-bonding destabilization overrides the propensity of the σ frame to distort, while in the higher row molecules, the σ frame wins out and establishes trans-bent molecules with 2(1)/2 bonds, in accord with recent experimental evidence based on solid state (29)Si NMR of the Sekiguchi compound. Thus, in the trans-bent molecules "less bonds pay more". (c) All of the π bonds show significant bonding contributions from the resonance energy due to covalent-ionic mixing. This quantity is shown to correlate linearly with the corresponding "molecular electronegativity" and to reflect the mechanism required to satisfy the equilibrium condition for the bond. The π bonds for molecules possessing high molecular electronegativity are charge-shift bonds, wherein bonding is dominated by the resonance energy of the covalent and ionic forms, rather than by either form by itself.

  14. The effect of dentine surface preparation and reduced application time of adhesive on bonding strength.

    Science.gov (United States)

    Saikaew, Pipop; Chowdhury, A F M Almas; Fukuyama, Mai; Kakuda, Shinichi; Carvalho, Ricardo M; Sano, Hidehiko

    2016-04-01

    This study evaluated the effects of surface preparation and the application time of adhesives on the resin-dentine bond strengths with universal adhesives. Sixty molars were cut to exposed mid-coronal dentine and divided into 12 groups (n=5) based on three factors; (1) adhesive: G-Premio Bond (GP, GC Corp., Tokyo, Japan), Clearfil Universal Bond (CU, Kuraray Noritake Dental Inc., Okayama, Japan) and Scotchbond Universal Adhesive (SB, 3M ESPE, St. Paul, MN, USA); (2) smear layer preparation: SiC paper ground dentine or bur-cut dentine; (3) application time: shortened time or as manufacturer's instruction. Fifteen resin-dentine sticks per group were processed for microtensile bond strength test (μTBS) according to non-trimming technique (1mm(2)) after storage in distilled water (37 °C) for 24h. Data were analyzed by three-way ANOVA and Dunnett T3 tests (α=0.05). Fractured surfaces were observed under scanning electron microscope (SEM). Another 12 teeth were prepared and cut into slices for SEM examination of bonded interfaces. μTBS were higher when bonded to SiC-ground dentine according to manufacturer's instruction. Bonding to bur-cut dentine resulted in significantly lower μTBS (padhesive resin interface. This was more pronounced when adhesives were bonded with a reduced application time and on bur cut dentine. The performance of universal adhesives can be compromised on bur cut dentine and when applied with a reduced application time. Copyright © 2016 Elsevier Ltd. All rights reserved.

  15. Rare-earth transition-metal intermetallics: Structure-bonding-property r