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

NASA Astrophysics Data System (ADS)

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 This interaction led to hysteresis over each cantilever oscillation cycle; when the tip was retracted, the Si adatom likely returned to its original position.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.

Bond-length relaxation in crystalline Si1-xGex alloys: An extended x-ray-absorption fine-structure study

NASA Astrophysics Data System (ADS)

Kajiyama, Hiroshi; Muramatsu, Shin-Ichi; Shimada, Toshikazu; Nishino, Yoichi

1992-06-01

Extended x-ray-absorption fine-structure spectra for crystalline Si1-xGex alloys, measured at the K edge of Ge at room temperature, are analyzed with a curve-fitting method based on the spherical-wave approximation. The Ge-Ge and Ge-Si bond lengths, coordination numbers of Ge and Si atoms around a Ge atom, and Debye-Waller factors of Ge and Si atoms are obtained. It is shown that Ge-Ge and Ge-Si bonds relax completely, for all Ge concentrations of their study, while the lattice constant varies monotonically, following Vegard's law. As noted by Bragg and later by Pauling and Huggins, the Ge-Ge and Ge-Si bond lengths are close to the sum of their constituent-element atomic radii: nearly 2.45 Å for Ge-Ge bonds and 2.40 Å for Ge-Si bonds. A study on the coordination around a Ge atom in the alloys revealed that Ge and Si atoms mix randomly throughout the compositional range studied.

Atom-Level Understanding of the Sodiation Process in Silicon Anode Material.

PubMed

Jung, Sung Chul; Jung, Dae Soo; Choi, Jang Wook; Han, Young-Kyu

2014-04-03

Despite the exceptionally large capacities in Li ion batteries, Si has been considered inappropriate for applications in Na ion batteries. We report an atomic-level study on the applicability of a Si anode in Na ion batteries using ab initio molecular dynamics simulations. While crystalline Si is not suitable for alloying with Na atoms, amorphous Si can accommodate 0.76 Na atoms per Si atom, corresponding to a specific capacity of 725 mA h g(-1). Bader charge analyses reveal that the sodiation of an amorphous Si electrode continues until before the local Na-rich clusters containing neutral Na atoms are formed. The amorphous Na0.76Si phase undergoes a volume expansion of 114% and shows a Na diffusivity of 7 × 10(-10) cm(2) s(-1) at room temperature. Overall, the amorphous Si phase turns out quite attractive in performance compared to other alloy-type anode materials. This work suggests that amorphous Si might be a competitive candidate for Na ion battery anodes.

Grown from lithium flux, the ErCo5Si(3.17) silicide is a combination of disordered derivatives of the UCo5Si3 and Yb6Co30P19 structure types.

PubMed

Stetskiv, Andrij; Rozdzynska-Kielbik, Beata; Misztal, Renata; Pavlyuk, Volodymyr

2015-06-01

A ternary hexaerbium triacontacobalt enneakaidecasilicide, ErCo5Si(3.17), crystallizes as a combination of disordered variants of the hexagonal UCo5Si3 (P6₃/m) and Yb6Co30P19 (P6) structure types and is closely related to the Sc6Co30Si19 and Ce6Rh30Si19 types. The Er, Co and three of the Si atoms occupy sites of m.. symmetry and a fourth Si atom occupies a site of -6.. symmetry. The environment of the Er atom is a 21-vertex pseudo-Frank-Kasper polyhedron. Trigonal prismatic coordination is observed for the Si atoms. The Co atoms are enclosed in heavily deformed cuboctahedra and 11-vertex polyhedra. Crystallochemistry analysis and the data from electronic structure calculations (TB-LMTO-ASA) suggest that the Er atoms form positively charged cations which compensate the negative charge of the [Co12Si9](m-) polyanions.

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

PubMed

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

2015-07-28

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

Structure determination of the ordered (2 × 1) phase of NiSi surface alloy on Ni(111) using low-energy electron diffraction

NASA Astrophysics Data System (ADS)

Sazzadur Rahman, Md.; Amirul Islam, Md.; Saha, Bidyut Baran; Nakagawa, Takeshi; Mizuno, Seigi

2015-12-01

The (2 × 1) structure of the two-dimensional nickel silicide surface alloy on Ni(111) was investigated using quantitative low-energy electron diffraction analysis. The unit cell of the determined silicide structure contains one Si and one Ni atom, corresponding to a chemical formula of NiSi. The Si atoms adopt substitutional face-centered cubic hollow sites on the Ni(111) substrate. The Ni-Si bond lengths were determined to be 2.37 and 2.34 Å. Both the alloy surface and the underlying first layers of Ni atoms exhibit slight corrugation. The Ni-Si interlayer distance is smaller than the Ni-Ni interlayer distance, which indicates that Si atoms and underlying Ni atoms strongly interact.

Metal/silicon Interfaces and Their Oxidation Behavior - Photoemission Spectroscopy Analysis.

NASA Astrophysics Data System (ADS)

Yeh, Jyh-Jye

Synchrotron radiation photoemission spectroscopy was used to study Ni/Si and Au/Si interface properties on the atomic scale at room temperature, after high temperature annealing and after oxygen exposures. Room temperature studies of metal/Si interfaces provide background for an understanding of the interface structure after elevated temperature annealing. Oxidation studies of Si surfaces covered with metal overlayers yield insight about the effect of metal atoms in the Si oxidation mechanisms and are useful in the identification of subtle differences in bonding relations between atoms at the metal/Si interfaces. Core level and valence band spectra with variable surface sensitivities were used to study the interactions between metal, Si, and oxygen for metal coverages and oxide thickness in the monolayer region. Interface morphology at the initial stage of metal/Si interface formation and after oxidation was modeled on the basis of the evolutions of metal and Si signals at different probing depths in the photoemission experiment. Both Ni/Si and Au/Si interfaces formed at room temperature have a diffusive region at the interface. This is composed of a layer of metal-Si alloy, formed by Si outdiffusion into the metal overlayer, above a layer of interstitial metal atoms in the Si substrate. Different atomic structures of these two regions at Ni/Si interface can account for the two different growth orientations of epitaxial Ni disilicides on the Si(111) surface after thermal annealing. Annealing the Au/Si interface at high temperature depletes all the Au atoms except for one monolayer of Au on the Si(111) surface. These phenomena are attributed to differences in the metal-Si chemical bonding relations associated with specific atomic structures. After oxygen exposures, both the Ni disilicide surface and Au covered Si surfaces (with different coverages and surface orderings) show silicon in higher oxidation states, in comparison to oxidized silicon on a clean surface. Preferential Si dioxide growth on the Au/Si surface is related to the strong distortion of the Si lattice when Au-Si bonds are formed. In comparison, a monolayer of Ni on a Si surface, with its weaker Ni-Si bond, does not enhance oxide formation.

Probing structure, thermochemistry, electron affinity, and magnetic moment of thulium-doped silicon clusters TmSi n (n = 3-10) and their anions with density functional theory.

PubMed

Huang, Xintao; Yang, Jucai

2017-12-26

The most stable structures and electronic properties of TmSi n (n = 3-10) clusters and their anions have been probed by using the ABCluster global search technique combined with the PBE, TPSSh, and B3LYP density functional methods. The results revealed that the most stable structures of neutral TmSi n and their anions can be regarded as substituting a Si atom of the ground state structure of Si n + 1 with a Tm atom. The reliable AEAs, VDEs and simulated PES of TmSi n (n = 3-10) are presented. Calculations of HOMO-LUMO gap revealed that introducing Tm atom to Si cluster can improve photochemical reactivity of the cluster. The NPA analyses indicated that the 4f electron of Tm atom in TmSi n (n = 3-10) and their anions do not participate in bonding. The total magnetic moments of TmSi n are mainly provided by the 4f electrons of Tm atom. The dissociation energy of Tm atom from the most stable structure of TmSi n and their anions has been calculated to examine relative stability.

Transfer-free synthesis of graphene-like atomically thin carbon films on SiC by ion beam mixing technique

NASA Astrophysics Data System (ADS)

Zhang, Rui; Chen, Fenghua; Wang, Jinbin; Fu, Dejun

2018-03-01

Here we demonstrate the synthesis of graphene directly on SiC substrates at 900 °C using ion beam mixing technique with energetic carbon cluster ions on Ni/SiC structures. The thickness of 7-8 nm Ni films was evaporated on the SiC substrates, followed by C cluster ion bombarding. Carbon cluster ions C4 were bombarded at 16 keV with the dosage of 4 × 1016 atoms/cm2. After thermal annealing process Ni silicides were formed, whereas C atoms either from the decomposition of the SiC substrates or the implanted contributes to the graphene synthesis by segregating and precipitating process. The limited solubility of carbon atoms in silicides, involving SiC, Ni2Si, Ni5Si2, Ni3Si, resulted in diffusion and precipitation of carbon atoms to form graphene on top of Ni and the interface of Ni/SiC. The ion beam mixing technique provides an attractive production method of a transfer-free graphene growth on SiC and be compatible with current device fabrication.

Theoretical predictions of a bucky-diamond SiC cluster.

PubMed

Yu, Ming; Jayanthi, C S; Wu, S Y

2012-06-15

A study of structural relaxations of Si(n)C(m) clusters corresponding to different compositions, different relative arrangements of Si/C atoms, and different types of initial structure, reveals that the Si(n)C(m) bucky-diamond structure can be obtained for an initial network structure constructed from a truncated bulk 3C-SiC for a magic composition corresponding to n = 68 and m = 79. This study was performed using a semi-empirical Hamiltonian (SCED-LCAO) since it allowed an extensive search of different types of initial structures. However, the bucky-diamond structure predicted by this method was also confirmed by a more accurate density functional theory (DFT) based method. The bucky-diamond structure exhibited by a SiC-based system represents an interesting paradigm where a Si atom can form three-coordinated as well as four-coordinated networks with carbon atoms and vice versa and with both types of network co-existing in the same structure. Specifically, the bucky-diamond structure of the Si(68)C(79) cluster consists of a 35-atom diamond-like inner core (four-atom coordinations) suspended inside a 112-atom fullerene-like shell (three-atom coordinations).

First-principles calculations of orientation dependence of Si thermal oxidation based on Si emission model

NASA Astrophysics Data System (ADS)

Nagura, Takuya; Kawachi, Shingo; Chokawa, Kenta; Shirakawa, Hiroki; Araidai, Masaaki; Kageshima, Hiroyuki; Endoh, Tetsuo; Shiraishi, Kenji

2018-04-01

It is expected that the off-state leakage current of MOSFETs can be reduced by employing vertical body channel MOSFETs (V-MOSFETs). However, in fabricating these devices, the structure of the Si pillars sometimes cannot be maintained during oxidation, since Si atoms sometimes disappear from the Si/oxide interface (Si missing). Thus, in this study, we used first-principles calculations based on the density functional theory, and investigated the Si emission behavior at the various interfaces on the basis of the Si emission model including its atomistic structure and dependence on Si crystal orientation. The results show that the order in which Si atoms are more likely to be emitted during thermal oxidation is (111) > (110) > (310) > (100). Moreover, the emission of Si atoms is enhanced as the compressive strain increases. Therefore, the emission of Si atoms occurs more easily in V-MOSFETs than in planar MOSFETs. To reduce Si missing in V-MOSFETs, oxidation processes that induce less strain, such as wet or pyrogenic oxidation, are necessary.

Method for the hydrogenation of poly-si

DOEpatents

Wang, Qi

2013-11-12

A method for hydrogenating poly-si. Poly-si is placed into the interior of a chamber. A filament is placed into the interior of a chamber. The base pressure of the interior of the chamber is evacuated, preferably to 10.sup.-6 Torr or less. The poly-si is heated for a predetermined poly-si heating time. The filament is heated by providing an electrical power to the filament. Hydrogen is supplied into the pressurized interior of the chamber comprising the heated poly-si and the heated filament. Atomic hydrogen is produced by the filament at a rate whereby the atomic hydrogen surface density at the poly-si is less than the poly-si surface density. Preferably, the poly-si is covered from the atomic hydrogen produced by the heated filament for a first predetermined covering time. Preferably, the poly-si is then uncovered from the atomic hydrogen produced by the heated filament for a first hydrogenation time.

Atomic-scale planarization of 4H-SiC (0001) by combination of thermal oxidation and abrasive polishing

NASA Astrophysics Data System (ADS)

Deng, Hui; Endo, Katsuyoshi; Yamamura, Kazuya

2013-09-01

Thermal oxidation (TO) and abrasive polishing were combined for atomic-scale planarization of 4H-SiC. It was found that the oxide/SiC interface was atomically flat regardless of the thickness of the oxide. The specimen prepared by TO was dipped in HF solution to remove the oxide. However, owing to the residual silicon oxycarbide (Si-C-O), the step/terrace structure of 4H-SiC could not be observed. Nanoindentation tests revealed that the hardness of Si-C-O was much lower than that of SiC. A thermally oxidized SiC surface was polished using CeO2 abrasives, which resulted in an atomically flat surface with a well-ordered two-bilayer step/terrace structure.

Effects of the c-Si/a-SiO2 interfacial atomic structure on its band alignment: an ab initio study.

PubMed

Zheng, Fan; Pham, Hieu H; Wang, Lin-Wang

2017-12-13

The crystalline-Si/amorphous-SiO 2 (c-Si/a-SiO 2 ) interface is an important system used in many applications, ranging from transistors to solar cells. The transition region of the c-Si/a-SiO 2 interface plays a critical role in determining the band alignment between the two regions. However, the question of how this interface band offset is affected by the transition region thickness and its local atomic arrangement is yet to be fully investigated. Here, by controlling the parameters of the classical Monte Carlo bond switching algorithm, we have generated the atomic structures of the interfaces with various thicknesses, as well as containing Si at different oxidation states. A hybrid functional method, as shown by our calculations to reproduce the GW and experimental results for bulk Si and SiO 2 , was used to calculate the electronic structure of the heterojunction. This allowed us to study the correlation between the interface band characterization and its atomic structures. We found that although the systems with different thicknesses showed quite different atomic structures near the transition region, the calculated band offset tended to be the same, unaffected by the details of the interfacial structure. Our band offset calculation agrees well with the experimental measurements. This robustness of the interfacial electronic structure to its interfacial atomic details could be another reason for the success of the c-Si/a-SiO 2 interface in Si-based electronic applications. Nevertheless, when a reactive force field is used to generate the a-SiO 2 and c-Si/a-SiO 2 interfaces, the band offset significantly deviates from the experimental values by about 1 eV.

Effects of the c-Si/a-SiO 2 interfacial atomic structure on its band alignment: an ab initio study

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

Zheng, Fan; Pham, Hieu H.; Wang, Lin-Wang

The crystalline-Si/amorphous-SiO 2 (c-Si/a-SiO 2) interface is an important system used in many applications, ranging from transistors to solar cells. The transition region of the c-Si/a-SiO 2 interface plays a critical role in determining the band alignment between the two regions. However, the question of how this interface band offset is affected by the transition region thickness and its local atomic arrangement is yet to be fully investigated. Here in this study, by controlling the parameters of the classical Monte Carlo bond switching algorithm, we have generated the atomic structures of the interfaces with various thicknesses, as well as containingmore » Si at different oxidation states. A hybrid functional method, as shown by our calculations to reproduce the GW and experimental results for bulk Si and SiO 2, was used to calculate the electronic structure of the heterojunction. This allowed us to study the correlation between the interface band characterization and its atomic structures. We found that although the systems with different thicknesses showed quite different atomic structures near the transition region, the calculated band offset tended to be the same, unaffected by the details of the interfacial structure. Our band offset calculation agrees well with the experimental measurements. This robustness of the interfacial electronic structure to its interfacial atomic details could be another reason for the success of the c-Si/a-SiO 2 interface in Si-based electronic applications. Nevertheless, when a reactive force field is used to generate the a-SiO 2 and c-Si/a-SiO 2 interfaces, the band offset significantly deviates from the experimental values by about 1 eV« less

Effects of the c-Si/a-SiO 2 interfacial atomic structure on its band alignment: an ab initio study

DOE PAGES

Zheng, Fan; Pham, Hieu H.; Wang, Lin-Wang

2017-11-13

The crystalline-Si/amorphous-SiO 2 (c-Si/a-SiO 2) interface is an important system used in many applications, ranging from transistors to solar cells. The transition region of the c-Si/a-SiO 2 interface plays a critical role in determining the band alignment between the two regions. However, the question of how this interface band offset is affected by the transition region thickness and its local atomic arrangement is yet to be fully investigated. Here in this study, by controlling the parameters of the classical Monte Carlo bond switching algorithm, we have generated the atomic structures of the interfaces with various thicknesses, as well as containingmore » Si at different oxidation states. A hybrid functional method, as shown by our calculations to reproduce the GW and experimental results for bulk Si and SiO 2, was used to calculate the electronic structure of the heterojunction. This allowed us to study the correlation between the interface band characterization and its atomic structures. We found that although the systems with different thicknesses showed quite different atomic structures near the transition region, the calculated band offset tended to be the same, unaffected by the details of the interfacial structure. Our band offset calculation agrees well with the experimental measurements. This robustness of the interfacial electronic structure to its interfacial atomic details could be another reason for the success of the c-Si/a-SiO 2 interface in Si-based electronic applications. Nevertheless, when a reactive force field is used to generate the a-SiO 2 and c-Si/a-SiO 2 interfaces, the band offset significantly deviates from the experimental values by about 1 eV« less

High-resolution imaging of silicene on an Ag(111) surface by atomic force microscopy

NASA Astrophysics Data System (ADS)

Onoda, Jo; Yabuoshi, Keisuke; Miyazaki, Hiroki; Sugimoto, Yoshiaki

2017-12-01

Silicene, a two-dimensional (2D) honeycomb arrangement of Si atoms, is expected to have better electronic properties than graphene and has been mostly synthesized on Ag surfaces. Although scanning tunneling microscopy (STM) has been used for visualizing its atomic structure in real space, the interpretation of STM contrast is not straightforward and only the topmost Si atoms were observed on the (4 ×4 ) silicene/Ag(111) surface. Here, we demonstrate that high-resolution atomic force microscopy (AFM) can resolve all constituent Si atoms in the buckled honeycomb arrangement of the (4 ×4 ) silicene. Site-specific force spectroscopy attributes the origin of the high-resolution AFM images to chemical bonds between the AFM probe apex and the individual Si atoms on the (4 ×4 ) silicene. A detailed analysis of the geometric parameters suggests that the pulling up of lower-buckled Si atoms by the AFM tip could be a key for high-resolution AFM, implying a weakening of the Si-Ag interactions at the interface. We expect that high-resolution AFM will also unveil atomic structures of edges and defects of silicene, or other emerging 2D materials.

Crystal structure of the ternary silicide Gd2Re3Si5.

PubMed

Fedyna, Vitaliia; Kozak, Roksolana; Gladyshevskii, Roman

2014-12-01

A single crystal of the title compound, the ternary silicide digadolinium trirhenium penta-silicide, Gd2Re3Si5, was isolated from an alloy of nominal composition Gd20Re30Si50 synthesized by arc melting and investigated by X-ray single-crystal diffraction. Its crystal structure belongs to the U2Mn3Si5 structure type. All atoms in the asymmetric lie on special positions. The Gd site has site symmetry m..; the two Mn atoms have site symmetries m.. and 2.22; the three Si atoms have site symmetries m.., ..2 and 4.. . The coordination polyhedra of the Gd atoms have 21 vertices, while those of the Re atoms are cubo-octa-hedra and 13-vertex polyhedra. The Si atoms are arranged as tricapped trigonal prisms, bicapped square anti-prisms, or 11-vertex polyhedra. The crystal structure of the title compound is also related to the structure types CaBe2Ge2 and W5Si3. It can be represented as a stacking of Gd-centred polyhedra of composition [GdSi9]. The Re atoms form infinite chains with an Re-Re distance of 2.78163 (5) Å and isolated squares with an Re-Re distance of 2.9683 (6) Å.

Crystal structure of the ternary silicide Gd2Re3Si5

PubMed Central

Fedyna, Vitaliia; Kozak, Roksolana; Gladyshevskii, Roman

2014-01-01

A single crystal of the title compound, the ternary silicide digadolinium trirhenium penta­silicide, Gd2Re3Si5, was isolated from an alloy of nominal composition Gd20Re30Si50 synthesized by arc melting and investigated by X-ray single-crystal diffraction. Its crystal structure belongs to the U2Mn3Si5 structure type. All atoms in the asymmetric lie on special positions. The Gd site has site symmetry m..; the two Mn atoms have site symmetries m.. and 2.22; the three Si atoms have site symmetries m.., ..2 and 4.. . The coordination polyhedra of the Gd atoms have 21 vertices, while those of the Re atoms are cubo­octa­hedra and 13-vertex polyhedra. The Si atoms are arranged as tricapped trigonal prisms, bicapped square anti­prisms, or 11-vertex polyhedra. The crystal structure of the title compound is also related to the structure types CaBe2Ge2 and W5Si3. It can be represented as a stacking of Gd-centred polyhedra of composition [GdSi9]. The Re atoms form infinite chains with an Re—Re distance of 2.78163 (5) Å and isolated squares with an Re—Re distance of 2.9683 (6) Å. PMID:25552967

Atomistics of Ge deposition on Si(100) by atomic layer epitaxy.

PubMed

Lin, D S; Wu, J L; Pan, S Y; Chiang, T C

2003-01-31

Chlorine termination of mixed Ge/Si(100) surfaces substantially enhances the contrast between Ge and Si sites in scanning tunneling microscopy observations. This finding enables a detailed investigation of the spatial distribution of Ge atoms deposited on Si(100) by atomic layer epitaxy. The results are corroborated by photoemission measurements aided by an unusually large chemical shift between Cl adsorbed on Si and Ge. Adsorbate-substrate atomic exchange during growth is shown to be important. The resulting interface is thus graded, but characterized by a very short length scale of about one monolayer.

Carbon Displacement-Induced Single Carbon Atomic Chain Formation and its Effects on Sliding of SiC Fibers in SiC/graphene/SiC Composite

DOE PAGES

Wallace, Joseph B.; Chen, Di; Shao, Lin

2015-11-03

Understanding radiation effects on the mechanical properties of SiC composites is important to their application in advanced reactor designs. By means of molecular dynamics simulations, we found that due to strong interface bonding between the graphene layers and SiC, the sliding friction of SiC fibers is largely determined by the frictional behavior between graphene layers. Upon sliding, carbon displacements between graphene layers can act as seed atoms to induce the formation of single carbon atomic chains (SCACs) by pulling carbon atoms from the neighboring graphene planes. The formation, growth, and breaking of SCACs determine the frictional response to irradiation.

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

PubMed

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

2015-07-08

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

Si-centered capped trigonal prism ordering in liquid Pd 82Si 18 alloy study by first-principles calculations

DOE PAGES

Dong, F.; Yue, G. Q.; Ames Lab. and Iowa State Univ., Ames, IA; ...

2017-03-24

First-principles molecular dynamic (MD) simulation and X-ray diffraction were employed to study the local structures of Pd–Si liquid at the eutectic composition (Pd 82Si 18). Here, a strong repulsion is found between Si atoms, and Si atoms prefer to be evenly distributed in the liquid. The dominate local structures around Si atoms are found to be with of a trigonal prism capped by three half-octahedra and an archimedean anti-prism. The populations of these clusters increase significantly upon cooling, and may play an important role in the formation of Pd 82Si 18 alloy glass.

Si-centered capped trigonal prism ordering in liquid Pd 82Si 18 alloy study by first-principles calculations

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

Dong, F.; Yue, G. Q.; Ames Lab. and Iowa State Univ., Ames, IA

First-principles molecular dynamic (MD) simulation and X-ray diffraction were employed to study the local structures of Pd–Si liquid at the eutectic composition (Pd 82Si 18). Here, a strong repulsion is found between Si atoms, and Si atoms prefer to be evenly distributed in the liquid. The dominate local structures around Si atoms are found to be with of a trigonal prism capped by three half-octahedra and an archimedean anti-prism. The populations of these clusters increase significantly upon cooling, and may play an important role in the formation of Pd 82Si 18 alloy glass.

Influence of average ion energy and atomic oxygen flux per Si atom on the formation of silicon oxide permeation barrier coatings on PET

NASA Astrophysics Data System (ADS)

Mitschker, F.; Wißing, J.; Hoppe, Ch; de los Arcos, T.; Grundmeier, G.; Awakowicz, P.

2018-04-01

The respective effect of average incorporated ion energy and impinging atomic oxygen flux on the deposition of silicon oxide (SiO x ) barrier coatings for polymers is studied in a microwave driven low pressure discharge with additional variable RF bias. Under consideration of plasma parameters, bias voltage, film density, chemical composition and particle fluxes, both are determined relative to the effective flux of Si atoms contributing to film growth. Subsequently, a correlation with barrier performance and chemical structure is achieved by measuring the oxygen transmission rate (OTR) and by performing x-ray photoelectron spectroscopy. It is observed that an increase in incorporated energy to 160 eV per deposited Si atom result in an enhanced cross-linking of the SiO x network and, therefore, an improved barrier performance by almost two orders of magnitude. Furthermore, independently increasing the number of oxygen atoms to 10 500 per deposited Si atom also lead to a comparable barrier improvement by an enhanced cross-linking.

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

PubMed Central

2011-01-01

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

Atomic and electronic structure of the silicon and silicon-metal Si{sub 20}, Si{sub 20}{sup -}, NaSi{sub 20}, KSi{sub 20} nanoparticles

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

Borshch, N. A., E-mail: ssd18@phys.vsu.ru; Pereslavtseva, N. S.; Kurganskii, S. I.

The results of atomic-structure optimization and calculation of the electronic structure of the Si{sub 20}, Si{sub 20}{sup -}, NaSi{sub 20}, and KSi{sub 20} clusters are reported. The PM3 and AM1 semiempirical methods were used in the calculations. It is shown that the Na and K atoms stabilize the fullerene-like silicon structure. The effect of configuration of the clusters on their electronic structure is analyzed.

Mushroom-free selective epitaxial growth of Si, SiGe and SiGe:B raised sources and drains

NASA Astrophysics Data System (ADS)

Hartmann, J. M.; Benevent, V.; Barnes, J. P.; Veillerot, M.; Lafond, D.; Damlencourt, J. F.; Morvan, S.; Prévitali, B.; Andrieu, F.; Loubet, N.; Dutartre, D.

2013-05-01

We have evaluated various Cyclic Selective Epitaxial Growth/Etch (CSEGE) processes in order to grow "mushroom-free" Si and SiGe:B Raised Sources and Drains (RSDs) on each side of ultra-short gate length Extra-Thin Silicon-On-Insulator (ET-SOI) transistors. The 750 °C, 20 Torr Si CSEGE process we have developed (5 chlorinated growth steps with four HCl etch steps in-between) yielded excellent crystalline quality, typically 18 nm thick Si RSDs. Growth was conformal along the Si3N4 sidewall spacers, without any poly-Si mushrooms on top of unprotected gates. We have then evaluated on blanket 300 mm Si(001) wafers the feasibility of a 650 °C, 20 Torr SiGe:B CSEGE process (5 chlorinated growth steps with four HCl etch steps in-between, as for Si). As expected, the deposited thickness decreased as the total HCl etch time increased. This came hands in hands with unforeseen (i) decrease of the mean Ge concentration (from 30% down to 26%) and (ii) increase of the substitutional B concentration (from 2 × 1020 cm-3 up to 3 × 1020 cm-3). They were due to fluctuations of the Ge concentration and of the atomic B concentration [B] in such layers (drop of the Ge% and increase of [B] at etch step locations). Such blanket layers were a bit rougher than layers grown using a single epitaxy step, but nevertheless of excellent crystalline quality. Transposition of our CSEGE process on patterned ET-SOI wafers did not yield the expected results. HCl etch steps indeed helped in partly or totally removing the poly-SiGe:B mushrooms on top of the gates. This was however at the expense of the crystalline quality and 2D nature of the ˜45 nm thick Si0.7Ge0.3:B recessed sources and drains selectively grown on each side of the imperfectly protected poly-Si gates. The only solution we have so far identified that yields a lesser amount of mushrooms while preserving the quality of the S/D is to increase the HCl flow during growth steps.

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

PubMed

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

2014-03-01

Laser-assisted atom probe tomography has opened the way to three-dimensional visualization of nanostructures. However, many questions related to the laser-matter interaction remain unresolved. We demonstrate that the interface reaction can be activated by laser-assisted field evaporation and affects the quantification of the interfacial composition. At a vertical interface between Si and SiO2, a SiO2 molecule tends to combine with a Si atom and evaporate as a SiO molecule, reducing the evaporation field. The features of the reaction depend on the direction of the laser illumination and the inner structure of tip. A high concentration of SiO is observed at a vertical interface between Si and SiO2 when the Si column is positioned at the center of the tip, whereas no significant SiO is detected when the SiO2 layer is at the center. The difference in the interfacial compositions of two samples was due to preferential evaporation of the Si layer. This was explained using transmission electron microscopy observations before and after atom probe experiments. Copyright © 2013 Elsevier Ltd. All rights reserved.

Interaction of sodium atoms with stacking faults in silicon with different Fermi levels

NASA Astrophysics Data System (ADS)

Ohno, Yutaka; Morito, Haruhiko; Kutsukake, Kentaro; Yonenaga, Ichiro; Yokoi, Tatsuya; Nakamura, Atsutomo; Matsunaga, Katsuyuki

2018-06-01

Variation in the formation energy of stacking faults (SFs) with the contamination of Na atoms was examined in Si crystals with different Fermi levels. Na atoms agglomerated at SFs under an electronic interaction, reducing the SF formation energy. The energy decreased with the decrease of the Fermi level: it was reduced by more than 10 mJ/m2 in p-type Si, whereas it was barely reduced in n-type Si. Owing to the energy reduction, Na atoms agglomerating at SFs in p-type Si are stable compared with those in n-type Si, and this hypothesis was supported by ab initio calculations.

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

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

Chang, Cheng-Hsun-Tony; Fu, Tsu-Yi; Tsay, Jyh-Shen, E-mail: jstsay@phy.ntnu.edu.tw

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

Prediction of the electron redundant SinNn fullerenes

NASA Astrophysics Data System (ADS)

Yang, Huihui; Song, Yan; Zhang, Yan; Chen, Hongshan

2018-05-01

The stabilities and electronic structures of SimAln-mNn and SinNn (n = 16, 20, m = 12 and n = 24, m = 16) fullerene-like cages have been investigated using density functional method B3LYP and the second-order perturbation theory MP2. The results show that the SimAln-mNn and SinNn fullerenes are more stable than the AlN counterparts. Comparing with the corresponding AlnNn cages, one silicon atom in each Si2N2 square protrudes and the excess electrons reside as lone pair electrons at the outside of the protrudent Si atoms. Analyses on the electronic structures suggest that the Sisbnd N bonds are covalent bonding with strong polarity. The ELF (electron localization function) shows large electron pair probability between Si and N atoms. The orbital interactions between Si and N are stronger than that between Al and N atoms; the overlap integral is 0.40 per Sisbnd N bond in SinNn and 0.34 per Alsbnd N bond in AlnNn. The AIM (atoms in molecule) charges on the Al atoms in AlnNn and SimAln-mNn are 2.37 and 2.40. The charges on the in-plane and protrudent Si atoms are about 2.88 and 1.50 respectively. Considering the large local dipole moments around the protrudent Si atoms, the electrostatic interactions are also favorable to the SiN cages.

Redetermination of clinobaryl-ite, BaBe(2)Si(2)O(7).

PubMed

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].

Nanoscale plasmonic phenomena in CVD-grown MoS 2 monolayer revealed by ultra-broadband synchrotron radiation based nano-FTIR spectroscopy and near-field microscopy

DOE PAGES

Patoka, Piotr; Ulrich, Georg; Nguyen, Ariana E.; ...

2016-01-13

Here, nanoscale plasmonic phenomena observed in single and bi-layers of molybdenum disulfide (MoS 2) on silicon dioxide (SiO 2) are reported. A scattering type scanning near-field optical microscope (s-SNOM) with a broadband synchrotron radiation (SR) infrared source was used. We also present complementary optical mapping using tunable CO 2-laser radiation. Specifically, there is a correlation of the topography of well-defined MoS 2 islands grown by chemical vapor deposition, as determined by atomic force microscopy, with the infrared (IR) signature of MoS 2. The influence of MoS 2 islands on the SiO 2 phonon resonance is discussed. The results reveal themore » plasmonic character of the MoS 2 structures and their interaction with the SiO 2 phonons leading to an enhancement of the hybridized surface plasmon-phonon mode. A theoretical analysis shows that, in the case of monolayer islands, the coupling of the MoS 2 optical plasmon mode to the SiO 2 surface phonons does not affect the infrared spectrum significantly. For two-layer MoS 2, the coupling of the extra inter-plane acoustic plasmon mode with the SiO 2 surface transverse phonon leads to a remarkable increase of the surface phonon peak at 794 cm -1. This is in agreement with the experimental data. These results show the capability of the s-SNOM technique to study local multiple excitations in complex non-homogeneous structures.« less

Alkali (Li, K and Na) and alkali-earth (Be, Ca and Mg) adatoms on SiC single layer

NASA Astrophysics Data System (ADS)

Baierle, Rogério J.; Rupp, Caroline J.; Anversa, Jonas

2018-03-01

First-principles calculations within the density functional theory (DFT) have been addressed to study the energetic stability, and electronic properties of alkali and alkali-earth atoms adsorbed on a silicon carbide (SiC) single layer. We observe that all atoms are most stable (higher binding energy) on the top of a Si atom, which moves out of the plane (in the opposite direction to the adsorbed atom). Alkali atoms adsorbed give raise to two spin unpaired electronic levels inside the band gap leading the SiC single layer to exhibit n-type semiconductor properties. For alkaline atoms adsorbed there is a deep occupied spin paired electronic level inside the band gap. These finding suggest that the adsorption of alkaline and alkali-earth atoms on SiC layer is a powerful feature to functionalize two dimensional SiC structures, which can be used to produce new electronic, magnetic and optical devices as well for hydrogen and oxygen evolution reaction (HER and OER, respectively). Furthermore, we observe that the adsorption of H2 is ruled by dispersive forces (van der Waals interactions) while the O2 molecule is strongly adsorbed on the functionalized system.

Formation of atomically smooth epitaxial metal films on a chemically reactive interface: Mg on Si(111)

NASA Astrophysics Data System (ADS)

Özer, Mustafa M.; Weitering, Hanno H.

2013-07-01

Deposition of Mg on Si(111)7 × 7 produces an epitaxial magnesium silicide layer. Under identical annealing conditions, the thickness of this Mg2Si(111) layer increases with deposition amount, reaching a maximum of 4 monolayer (ML) and decreasing to ˜3 ML at higher Mg coverage. Excess Mg coalesces into atomically flat, crystalline Mg(0001) films. This surprising growth mode can be attributed to the accidental commensurability of the Mg(0001), Si(111), and Mg2Si(111) interlayer spacing and the concurrent minimization of in-plane Si mass transfer and domain-wall energies. The commensurability of the interlayer spacing defines a highly unique solid-phase epitaxial growth process capable of producing trilayer structures with atomically abrupt interfaces and atomically smooth surface morphologies.

Infrared Detector Research

DTIC Science & Technology

1976-08-01

Bratt, Howard Davis, Frank Renda , Paul Chia, Arthur Lockwood. Bell Telephone Labs Leo F. Johnson, Alfred U. MacRae, Paul Norton. Texas Ins truments Werner...impurities which can "donate" their extra electron not required for bonding with the silicon atoms. When there are more acceptors than donors the material...will be p-type. The extra electrons from the donors can complete the bond missing due to the boron atoms. This process is call compensation. The

Quantitative analysis of hydrogen in SiO{sub 2}/SiN/SiO{sub 2} stacks using atom probe tomography

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

Kunimune, Yorinobu, E-mail: yorinobu.kunimune.vz@renesas.com; Shimada, Yasuhiro; Sakurai, Yusuke

2016-04-15

We have demonstrated that it is possible to reproducibly quantify hydrogen concentration in the SiN layer of a SiO{sub 2}/SiN/SiO{sub 2} (ONO) stack structure using ultraviolet laser-assisted atom probe tomography (APT). The concentration of hydrogen atoms detected using APT increased gradually during the analysis, which could be explained by the effect of hydrogen adsorption from residual gas in the vacuum chamber onto the specimen surface. The amount of adsorbed hydrogen in the SiN layer was estimated by analyzing another SiN layer with an extremely low hydrogen concentration (<0.2 at. %). Thus, by subtracting the concentration of adsorbed hydrogen, the actualmore » hydrogen concentration in the SiN layer was quantified as approximately 1.0 at. %. This result was consistent with that obtained by elastic recoil detection analysis (ERDA), which confirmed the accuracy of the APT quantification. The present results indicate that APT enables the imaging of the three-dimensional distribution of hydrogen atoms in actual devices at a sub-nanometer scale.« less

An electronegativity-induced spin repulsion effect.

PubMed

Stirling, Andras; Pasquarello, Alfredo

2005-09-22

We present a spin delocalization effect in radical Si-containing systems, featuring a heteroatom of high electronegativity (such as N, O, or Cl) bonded to the unsaturated Si atom. We find that the higher the electronegativity of the heteroatom, the more the localized spin shifts away from the unsaturated Si atom and the heteroatom toward saturated Si neighbors. We demonstrate that this spin repulsion toward saturated Si atoms is induced by the electronegativity difference between the Si atom and the heteroatoms. We present a simple molecular-orbital-based mechanism which fully explains the structural and electronic effects. We contrast the present spin delocalization mechanism with the classical hyperconjugation in organic chemistry. The most important consequences of this spin redistribution are the electron-spin-resonance activity of the saturated Si neighbors and the enhanced stability of the radical centers. We predict a similar effect for Ge radicals and discuss why organic systems based on carbon do not feature such spin repulsion.

Pb chains on reconstructed Si(335) surface

NASA Astrophysics Data System (ADS)

Krawiec, Mariusz

2009-04-01

The structural and electronic properties of Si(335)-Au surface decorated with Pb atoms are studied by means of density-functional theory. The resulting structural model features Pb atoms bonded to neighboring Si and Au surface atoms, forming monoatomic chain located 0.2 nm above the surface. The presence of Pb chain leads to a strong rebonding of Si atoms at the step edge. The fact that Pb atoms occupy positions in the middle of terrace is consistent with scanning tunneling microscopy (STM) data and also confirmed by simulated STM images. The calculated band structure clearly shows one-dimensional metallic character. The calculated electronic bands remain in very good agreement with photoemission data.

Nano-SiC region formation in (100) Si-on-insulator substrate: Optimization of hot-C+-ion implantation process to improve photoluminescence intensity

NASA Astrophysics Data System (ADS)

Mizuno, Tomohisa; Omata, Yuhsuke; Kanazawa, Rikito; Iguchi, Yusuke; Nakada, Shinji; Aoki, Takashi; Sasaki, Tomokazu

2018-04-01

We experimentally studied the optimization of the hot-C+-ion implantation process for forming nano-SiC (silicon carbide) regions in a (100) Si-on-insulator substrate at various hot-C+-ion implantation temperatures and C+ ion doses to improve photoluminescence (PL) intensity for future Si-based photonic devices. We successfully optimized the process by hot-C+-ion implantation at a temperature of about 700 °C and a C+ ion dose of approximately 4 × 1016 cm-2 to realize a high intensity of PL emitted from an approximately 1.5-nm-thick C atom segregation layer near the surface-oxide/Si interface. Moreover, atom probe tomography showed that implanted C atoms cluster in the Si layer and near the oxide/Si interface; thus, the C content locally condenses even in the C atom segregation layer, which leads to SiC formation. Corrector-spherical aberration transmission electron microscopy also showed that both 4H-SiC and 3C-SiC nanoareas near both the surface-oxide/Si and buried-oxide/Si interfaces partially grow into the oxide layer, and the observed PL photons are mainly emitted from the surface SiC nano areas.

First-principles study of twin grain boundaries in epitaxial BaSi{sub 2} on Si(111)

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

Baba, Masakazu; Suemasu, Takashi, E-mail: suemasu@bk.tsukuba.ac.jp; Kohyama, Masanori

2016-08-28

Epitaxial films of BaSi{sub 2} on Si(111) for solar cell applications possess three epitaxial variants and exhibit a minority carrier diffusion length (ca. 9.4 μm) much larger than the domain size (ca. 0.2 μm); thus, the domain boundaries (DBs) between the variants do not act as carrier recombination centers. In this work, transmission electron microscopy (TEM) was used to observe the atomic arrangements around the DBs in BaSi{sub 2} epitaxial films on Si(111), and the most stable atomic configuration was determined by first-principles calculations based on density functional theory to provide possible interface models. Bright-field TEM along the a-axis of BaSi{sub 2}more » revealed that each DB was a twin boundary between two different epitaxial variants, and that Ba{sup (II)} atoms form hexagons containing central Ba{sup (I)} atoms in both the bulk and DB regions. Four possible interface models containing Ba{sup (I)}-atom interface layers were constructed, each consistent with TEM observations and distinguished by the relationship between the Si tetrahedron arrays in the two domains adjacent across the interface. This study assessed the structural relaxation of initial interface models constructed from surface slabs terminated by Ba{sup (I)} atoms or from zigzag surface slabs terminated by Si tetrahedra and Ba{sup (II)} atoms. In these models, the interactions or relative positions between Si tetrahedra appear to dominate the relaxation behavior and DB energies. One of the four interface models whose relationship between first-neighboring Si tetrahedra across the interface was the same as that in the bulk was particularly stable, with a DB energy of 95 mJ/m{sup 2}. There were no significant differences in the partial densities of states and band gaps between the bulk and DB regions, and it was therefore concluded that such DBs do not affect the minority carrier properties of BaSi{sub 2}.« less

Structure and properties of B20Si-/0/+ clusters

NASA Astrophysics Data System (ADS)

Lu, Qi Liang; Luo, Qi Quan; Li, Yi De; Huang, Shou Guo

2018-06-01

A global search for the lowest energy structure of B20Si-, B20Si0 and B20Si+ clusters is conducted. Structural transitions at different charge states are observed. B20Si- is a 2D planar configuration with no polygonal holes, and Si atom occupies a peripheral position. B20Si+ adopts a 3D tubular shape, and each Si is bonded with four B atoms. But for B20Si0, competition among quasi-planar, tubular and cage like structures is found. These structures differ greatly from that of pure B21 - cluster. The structural transition may result from changes in the framework of bonding, sp 2 hybridization, and structural mechanics. Some of the clusters' properties including frontier molecular orbital, on-site charge on Si atom, electron density, and magnetism are also discussed.

Polysilanes with Various Architectures

DTIC Science & Technology

1994-06-30

copolymers of RSiCI3 with RR’SiCl2 to make polysilane-polysilyne hybrid materials (Ref. 13); second, studies of copolymers of SiCl4 and Me2SiC12; and...to structures with Si atoms bonded to four other Si atoms. Our two strategies are the copolymerization of a tetrafunctional silane, SiCl4 with a...other ratios of SiCl4 to Me2SiCl2 and (SiMe2.,r)4Si will be reported later. 18. When the polarization transfer was set up for observing only the Si(CH3

A DFT investigation on geometry and chemical bonding of isoelectronic Si8N6V-, Si8N6Cr, and Si8N6Mn+ clusters

NASA Astrophysics Data System (ADS)

Tam, Nguyen Minh; Pham, Hung Tan; Cuong, Ngo Tuan; Tung, Nguyen Thanh

2017-10-01

The geometric feature and chemical bonding of isoelectronic systems Si8N6Mq (M = V, Cr, Mn and q = -1, 0, 1, respectively) are investigated by means of density-functional-theory calculations. The encapsulated form is found for all ground-state structures, where the metal atom locates at the central site of the hollow Si8N6 cage. The Si8N6 cage is established by adding two Si atoms to a distorted Si6N6 prism, which is a combination of Si4N2 and Si2N4 strings. Chemical bonding of Si8N6Mq systems is explored by using the electron localization indicator and theory of atom in molecule, revealing the vital role of metal center in stabilizing the clusters.

Interactions of atomic hydrogen with amorphous SiO2

NASA Astrophysics Data System (ADS)

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

2018-03-01

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

First principles study of the effect of hydrogen annealing on SiC MOSFETs

NASA Astrophysics Data System (ADS)

Chokawa, Kenta; Shiraishi, Kenji

2018-04-01

The high interfacial defect density at SiC/SiO2 interfaces formed by thermal oxidation is a crucial problem. Although post-oxidation annealing with H2 can reduce the defect density, some defects still remain at the interface. We investigate the termination of vacancy defects by H atoms at the 4H-SiC(0001)/SiO2 interface and discuss the stability of these H termination structures. Si vacancy defects can be terminated with H atoms to reduce the defect density, and the termination structure is stable even at high temperatures. On the other hand, it is difficult to terminate C vacancy defects with H atoms because the H atoms desorb from the dangling bonds and form H2 molecules below room temperature. However, we confirm that N atoms are effective for reducing the C vacancy defect states. Therefore, a defect-less interface can be achieved by post-oxidation annealing with H2 and N2.

Ion-Beam-Induced Atomic Mixing in Ge, Si, and SiGe, Studied by Means of Isotope Multilayer Structures

PubMed Central

Radek, Manuel; Liedke, Bartosz; Schmidt, Bernd; Voelskow, Matthias; Bischoff, Lothar; Lundsgaard Hansen, John; Nylandsted Larsen, Arne; Bougeard, Dominique; Böttger, Roman; Prucnal, Slawomir; Posselt, Matthias; Bracht, Hartmut

2017-01-01

Crystalline and preamorphized isotope multilayers are utilized to investigate the dependence of ion beam mixing in silicon (Si), germanium (Ge), and silicon germanium (SiGe) on the atomic structure of the sample, temperature, ion flux, and electrical doping by the implanted ions. The magnitude of mixing is determined by secondary ion mass spectrometry. Rutherford backscattering spectrometry in channeling geometry, Raman spectroscopy, and transmission electron microscopy provide information about the structural state after ion irradiation. Different temperature regimes with characteristic mixing properties are identified. A disparity in atomic mixing of Si and Ge becomes evident while SiGe shows an intermediate behavior. Overall, atomic mixing increases with temperature, and it is stronger in the amorphous than in the crystalline state. Ion-beam-induced mixing in Ge shows no dependence on doping by the implanted ions. In contrast, a doping effect is found in Si at higher temperature. Molecular dynamics simulations clearly show that ion beam mixing in Ge is mainly determined by the thermal spike mechanism. In the case of Si thermal spike, mixing prevails at low temperature whereas ion beam-induced enhanced self-diffusion dominates the atomic mixing at high temperature. The latter process is attributed to highly mobile Si di-interstitials formed under irradiation and during damage annealing. PMID:28773172

Ion-Beam-Induced Atomic Mixing in Ge, Si, and SiGe, Studied by Means of Isotope Multilayer Structures.

PubMed

Radek, Manuel; Liedke, Bartosz; Schmidt, Bernd; Voelskow, Matthias; Bischoff, Lothar; Hansen, John Lundsgaard; Larsen, Arne Nylandsted; Bougeard, Dominique; Böttger, Roman; Prucnal, Slawomir; Posselt, Matthias; Bracht, Hartmut

2017-07-17

Crystalline and preamorphized isotope multilayers are utilized to investigate the dependence of ion beam mixing in silicon (Si), germanium (Ge), and silicon germanium (SiGe) on the atomic structure of the sample, temperature, ion flux, and electrical doping by the implanted ions. The magnitude of mixing is determined by secondary ion mass spectrometry. Rutherford backscattering spectrometry in channeling geometry, Raman spectroscopy, and transmission electron microscopy provide information about the structural state after ion irradiation. Different temperature regimes with characteristic mixing properties are identified. A disparity in atomic mixing of Si and Ge becomes evident while SiGe shows an intermediate behavior. Overall, atomic mixing increases with temperature, and it is stronger in the amorphous than in the crystalline state. Ion-beam-induced mixing in Ge shows no dependence on doping by the implanted ions. In contrast, a doping effect is found in Si at higher temperature. Molecular dynamics simulations clearly show that ion beam mixing in Ge is mainly determined by the thermal spike mechanism. In the case of Si thermal spike, mixing prevails at low temperature whereas ion beam-induced enhanced self-diffusion dominates the atomic mixing at high temperature. The latter process is attributed to highly mobile Si di-interstitials formed under irradiation and during damage annealing.

Tight-binding study of Si2Cn (n = 3 to 42) fullerene-like or nanodiamonds microclusters: are Si atoms isolated or adjacent?

NASA Astrophysics Data System (ADS)

Leleyter, M.; Olivi-Tran, N.

2008-12-01

We studied in tight-binding approximation involving spν hybridization (ν=2,3), some Si2Cn (n=3 to 42) microclusters. We then investigated, on one hand, fragments of fullerene-like structures (sp2), and on the other hand, nanodiamonds (sp3) of adamantane-type or a 44-atom nanodiamond (with 2 inner atoms which are assumed to play the role of bulk atoms). We compared the stabilities, i.e. the electronic energies of these clusters, according to the various positions of the 2 Si atoms. Results are very different in the two kinds of hybridization. Besides, they can be analysed according to two different points of view: either the clusters are considered as small particles with limited sizes, or they are assumed to be used as models in order to simulate the Si-atom behaviour in very larger systems. In sp2 hybridization (fullerene-like geometries), the most stable isomer is always encountered when the 2 Si atoms build a Si2 group, and this result holds for both viewpoints quoted above. Conversely, in sp3 hybridization (nanodiamonds), since Si atoms “prefer” sites having the minimum connectivity, they are never found in adjacent sites. We see that with a simple and fast computational method we can explain an experimental fact which is very interesting such as the relative position of two heteroatoms in the cluster. This enhances the generality and the fecondity in the tight binding approximation due essentially to the link between this model and the graph theory, link based on the topology of the clusters.

Plasma processes for producing silanes and derivatives thereof

DOEpatents

Laine, Richard M; Massey, Dean Richard; Peterson, Peter Young

2014-03-25

The invention is generally related to process for generating one or more molecules having the formula Si.sub.xH.sub.y, Si.sub.xD.sub.y, Si.sub.xH.sub.yD.sub.z, and mixtures thereof, where x,y and z are integers .gtoreq.1, H is hydrogen and D is deuterium, such as silane, comprising the steps of: providing a silicon containing material, wherein the silicon containing material includes at least 20 weight percent silicon atoms based on the total weight of the silicon containing material; generating a plasma capable of vaporizing a silicon atom, sputtering a silicon atom, or both using a plasma generating device; and contacting the plasma to the silicon containing material in a chamber having an atmosphere that includes at least about 0.5 mole percent hydrogen atoms and/or deuterium atoms based on the total moles of atoms in the atmosphere; so that a molecule having the formula Si.sub.xH.sub.y; (e.g., silane) is generated. The process preferably includes a step of removing one or more impurities from the Si.sub.xH.sub.y (e.g., the silane) to form a clean Si.sub.xH.sub.y, Si.sub.xD.sub.y, Si.sub.xH.sub.yD.sub.z (e.g., silane). The process may also include a step of reacting the Si.sub.xH.sub.y, Si.sub.xD.sub.y, Si.sub.xH.sub.yD.sub.z (e.g., the silane) to produce a high purity silicon containing material such as electronic grade metallic silicon, photovoltaic grade metallic silicon, or both.

Triangular lattice atomic layer of Sn(1 × 1) at graphene/SiC(0001) interface

NASA Astrophysics Data System (ADS)

Hayashi, Shingo; Visikovskiy, Anton; Kajiwara, Takashi; Iimori, Takushi; Shirasawa, Tetsuroh; Nakastuji, Kan; Miyamachi, Toshio; Nakashima, Shuhei; Yaji, Koichiro; Mase, Kazuhiko; Komori, Fumio; Tanaka, Satoru

2018-01-01

Sn atomic layers attract considerable interest owing to their spin-related physical properties caused by their strong spin-orbit interactions. We performed Sn intercalation into the graphene/SiC(0001) interface and found a new type of Sn atomic layer. Sn atoms occupy on-top sites of Si-terminated SiC(0001) with in-plane Sn-Sn bondings, resulting in a triangular lattice. Angle-resolved photoemission spectroscopy revealed characteristic dispersions at \\bar{\\text{K}} and \\bar{\\text{M}} points, which agreed well with density functional theory calculations. The Sn triangular lattice atomic layer at the interface showed no oxidation upon exposure to air, which is useful for characterization and device fabrication ex situ.

Effects of guest atomic species on the lattice thermal conductivity of type-I silicon clathrate studied via classical molecular dynamics

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

Kumagai, Tomohisa, E-mail: kumagai@criepi.denken.or.jp; Nakamura, Kaoru; Yamada, Susumu

The effects of guest atomic species in Si clathrates on the lattice thermal conductivity were studied using classical molecular dynamics calculations. The interaction between a host atom and a guest atom was described by the Morse potential function while that between host atoms was described by the Tersoff potential. The parameters of the potentials were newly determined for this study such that the potential curves obtained from first-principles calculations for the insertion of a guest atom into a Si cage were successfully reproduced. The lattice thermal conductivities were calculated by using the Green-Kubo method. The experimental lattice thermal conductivity ofmore » Ba{sub 8}Ga{sub 16}Si{sub 30} can be successfully reproduced using the method. As a result, the lattice thermal conductivities of type-I Si clathrates, M{sub 8}Si{sub 46} (M = Na, Mg, K, Ca Rb, Sr, Cs, or Ba), were obtained. It is found that the lattice thermal conductivities of M{sub 8}Si{sub 46}, where M is IIA elements (i.e., M = Mg, Ca, Sr, or Ba) tend to be lower than those of M{sub 8}Si{sub 46}, where M is IA elements (i.e., M = Na, K, Rb, or Cs). Those of {sup m}M{sub 8}Si{sub 46}, where m was artificially modified atomic weight were also obtained. The obtained lattice thermal conductivity can be regarded as a function of a characteristic frequency, f{sub c}. That indicates minimum values around f{sub c}=2-4 THz, which corresponds to the center of the frequencies of the transverse acoustic phonon modes associated with Si cages.« less

The mixing mechanism during lithiation of Si negative electrode in Li-ion batteries: an ab initio molecular dynamics study.

PubMed

Johari, Priya; Qi, Yue; Shenoy, Vivek B

2011-12-14

In order to realize Si as a negative electrode material in commercial Li-ion batteries, it is important to understand the mixing mechanism of Li and Si, and stress evolution during lithiation in Si negative electrode of Li-ion batteries. Available experiments mainly provide the diffusivity of Li in Si as an averaged property, neglecting information regarding diffusivity of Si. However, if Si can diffuse as fast as Li, the stress generated during Li diffusion can be reduced. We, therefore, studied the diffusivity of Li as well as Si atoms in the Si-anode of Li-ion battery using an ab initio molecular dynamics-based methodology. The electrochemical insertion of Li into crystalline Si prompts a crystalline-to-amorphous phase transition. We considered this situation and thus examined the diffusion kinetics of Li and Si atoms in both crystalline and amorphous Si. We find that Li diffuses faster in amorphous Si as compared to crystalline Si, while Si remains relatively immobile in both cases and generates stresses during lithiation. To further understand the mixing mechanism and to relate the structure with electrochemical mixing, we analyzed the evolution of the structure during lithiation and studied the mechanism of breaking of Si-Si network by Li. We find that Li atoms break the Si rings and chains and create ephemeral structures such as stars and boomerangs, which eventually transform to Si-Si dumbbells and isolated Si atoms in the LiSi phase. Our results are found to be in agreement with the available experimental data and provide insights into the mixing mechanism of Li and Si in Si negative electrode of Li-ion batteries.

Quasi-2D silicon structures based on ultrathin Me2Si (Me = Mg, Ca, Sr, Ba) films

NASA Astrophysics Data System (ADS)

Migas, D. B.; Bogorodz, V. O.; Filonov, A. B.; Borisenko, V. E.; Skorodumova, N. V.

2018-04-01

By means of ab initio calculations with hybrid functionals we show a possibility for quasi-2D silicon structures originated from semiconducting Mg2Si, Ca2Si, Sr2Si and Ba2Si silicides to exist. Such a 2D structure is similar to the one of transition metal chalcogenides where silicon atoms form a layer in between of metal atoms aligned in surface layers. These metal surface atoms act as pseudo passivation species stabilizing crystal structure and providing semiconducting properties. Considered 2D Mg2Si, Ca2Si, Sr2Si and Ba2Si have band gaps of 1.14 eV, 0.69 eV, 0.33 eV and 0.19 eV, respectively, while the former one is also characterized by a direct transition with appreciable oscillator strength. Electronic states of the surface atoms are found to suppress an influence of the quantum confinement on the band gaps. Additionally, we report Sr2Si bulk in the cubic structure to have a direct band gap of 0.85 eV as well as sizable oscillator strength of the first direct transition.

Low-temperature SiON films deposited by plasma-enhanced atomic layer deposition method using activated silicon precursor

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

Suh, Sungin; Kim, Jun-Rae; Kim, Seongkyung

2016-01-15

It has not been an easy task to deposit SiN at low temperature by conventional plasma-enhanced atomic layer deposition (PE-ALD) since Si organic precursors generally have high activation energy for adsorption of the Si atoms on the Si-N networks. In this work, in order to achieve successful deposition of SiN film at low temperature, the plasma processing steps in the PE-ALD have been modified for easier activation of Si precursors. In this modification, the efficiency of chemisorption of Si precursor has been improved by additional plasma steps after purging of the Si precursor. As the result, the SiN films preparedmore » by the modified PE-ALD processes demonstrated higher purity of Si and N atoms with unwanted impurities such as C and O having below 10 at. % and Si-rich films could be formed consequently. Also, a very high step coverage ratio of 97% was obtained. Furthermore, the process-optimized SiN film showed a permissible charge-trapping capability with a wide memory window of 3.1 V when a capacitor structure was fabricated and measured with an insertion of the SiN film as the charge-trap layer. The modified PE-ALD process using the activated Si precursor would be one of the most practical and promising solutions for SiN deposition with lower thermal budget and higher cost-effectiveness.« less

Redetermination of clinobaryl­ite, BaBe2Si2O7

PubMed Central

Domizio, Adrien J. Di; Downs, Robert T.; Yang, Hexiong

2012-01-01

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 BaM 2+ 2Si2O7, 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 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]. PMID:23125568

Phase separation in SiGe nanocrystals embedded in SiO{sub 2} matrix during high temperature annealing

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

Mogaddam, N. A. P.; Turan, R.; Alagoz, A. S.

2008-12-15

SiGe nanocrystals have been formed in SiO{sub 2} matrix by cosputtering Si, Ge, and SiO{sub 2} independently on Si substrate. Effects of the annealing time and temperature on structural and compositional properties are studied by transmission electron microscopy, x-ray diffraction (XRD), and Raman spectroscopy measurements. It is observed that Ge-rich Si{sub (1-x)}Ge{sub x} nanocrystals do not hold their compositional uniformity when annealed at high temperatures for enough long time. A segregation process leading to separation of Ge and Si atoms from each other takes place. This process has been evidenced by a double peak formation in the XRD and Ramanmore » spectra. We attributed this phase separation to the differences in atomic size, surface energy, and surface diffusion disparity between Si and Ge atoms leading to the formation of nonhomogenous structure consist of a Si-rich SiGe core covered by a Ge-rich SiGe shell. This experimental observation is consistent with the result of reported theoretical and simulation methods.« less

Reaction of Si(100) with NH3: Rate-limiting steps and reactivity enhancement via electronic excitation

NASA Astrophysics Data System (ADS)

Bozso, F.; Avouris, Ph.

1986-09-01

We report on the low-temperature reaction of ammonia with Si(100)-(2×1). The dangling bonds in the clean Si surface promote NH3 dissociation even at temperatures as low as 90 K. The N atoms thus produced occupy subsurface sites, while the H atoms bind to surface Si atoms, tie up the dangling bonds, and inactivate the surface. Thermal or electronic-excitation-induced hydrogen desorption restores the dangling bonds and the reactivity of the surface. Silicon nitride film growth is achieved at 90 K by simultaneous exposure of the Si surface to NH3 and an electron beam.

Towards atomic scale engineering of rare-earth-doped SiAlON ceramics through aberration-corrected scanning transmission electron microscopy

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

Yurdakul, Hilmi; Idrobo Tapia, Juan C; Pennycook, Stephen J

2011-01-01

Direct visualization of rare earths in {alpha}- and {beta}-SiAlON unit-cells is performed through Z-contrast imaging technique in an aberration-corrected scanning transmission electron microscope. The preferential occupation of Yb and Ce atoms in different interstitial locations of {beta}-SiAlON lattice is demonstrated, yielding higher solubility for Yb than Ce. The triangular-like host sites in {alpha}-SiAlON unit cell accommodate more Ce atoms than hexagonal sites in {beta}-SiAlON. We think that our results will be applicable as guidelines for many kinds of rare-earth-doped materials.

Effect of Atomic Hydrogen on Preparation of Highly Moisture-Resistive SiNx Films at Low Substrate Temperatures

NASA Astrophysics Data System (ADS)

Heya, Akira; Niki, Toshikazu; Takano, Masahiro; Yonezawa, Yasuto; Minamikawa, Toshiharu; Muroi, Susumu; Minami, Shigehira; Izumi, Akira; Masuda, Atsushi; Umemoto, Hironobu; Matsumura, Hideki

2004-12-01

Highly moisture-resistive SiNx films on a Si substrate are obtained at substrate temperatures of 80°C by catalytic chemical vapor deposition (Cat-CVD) using a source gas with H2. Atomic hydrogen effected the selective etching of a weak-bond regions and an increase in atomic density induced by the energy of the surface reaction. It is concluded that Cat-CVD using H2 is a promising candidate for the fabrication of highly moisture-resistive SiNx films at low temperatures.

Determination of silicon and aluminum in silicon carbide nanocrystals by high-resolution continuum source graphite furnace atomic absorption spectrometry.

PubMed

Dravecz, Gabriella; Bencs, László; Beke, Dávid; Gali, Adam

2016-01-15

The determination of Al contaminant and the main component Si in silicon carbide (SiC) nanocrystals with the size-distribution of 1-8nm dispersed in an aqueous solution was developed using high-resolution continuum source graphite furnace atomic absorption spectrometry (HR-CS-GFAAS). The vaporization/atomization processes were investigated in a transversally heated graphite atomizer by evaporating solution samples of Al and Si preserved in various media (HCl, HNO3). For Si, the best results were obtained by applying a mixture of 5µg Pd plus 5µg Mg, whereas for Al, 10µg Mg (each as nitrate solution) was dispensed with the samples, but the results obtained without modifier were found to be better. This way a maximum pyrolysis temperature of 1200°C for Si and 1300°C for Al could be used, and the optimum (compromise) atomization temperature was 2400°C for both analytes. The Si and Al contents of different sized SiC nanocrystals, dispersed in aqueous solutions, were determined against aqueous (external) calibration standards. The correlation coefficients (R values) of the calibrations were found to be 0.9963 for Si and 0.9991 for Al. The upper limit of the linear calibration range was 2mg/l Si and 0.25mg/l Al. The limit of detection was 3µg/l for Si and 0.5µg/l for Al. The characteristic mass (m0) was calculated to be 389pg Si and 6.4pg Al. The Si and Al content in the solution samples were found to be in the range of 1.0-1.7mg/l and 0.1-0.25mg/l, respectively. Copyright © 2015 Elsevier B.V. All rights reserved.

Graded Index Silicon Geranium on Lattice Matched Silicon Geranium Semiconductor Alloy

NASA Technical Reports Server (NTRS)

Park, Yeonjoon (Inventor); Choi, Sang H. (Inventor); King, Glen C. (Inventor); Elliott, James R., Jr. (Inventor); Stoakley, Diane M. (Inventor)

2009-01-01

A lattice matched silicon germanium (SiGe) semiconductive alloy is formed when a {111} crystal plane of a cubic diamond structure SiGe is grown on the {0001} C-plane of a single crystalline Al2O3 substrate such that a <110> orientation of the cubic diamond structure SiGe is aligned with a <1,0,-1,0> orientation of the {0001} C-plane. A lattice match between the substrate and the SiGe is achieved by using a SiGe composition that is 0.7223 atomic percent silicon and 0.2777 atomic percent germanium. A layer of Si(1-x), ,Ge(x) is formed on the cubic diamond structure SiGe. The value of X (i) defines an atomic percent of germanium satisfying 0.2277

Interfacial structure of two-dimensional epitaxial Er silicide on Si(111)

NASA Astrophysics Data System (ADS)

Tuilier, M. H.; Wetzel, P.; Pirri, C.; Bolmont, D.; Gewinner, G.

1994-07-01

Auger-electron diffraction (AED) and surface-extended x-ray-absorption fine structure (SEXAFS) have been used to obtain a complete description of the atomic structure of a two-dimensional epitaxial Er silicide layer on Si(111). AED reveals that a monolayer of Er is located underneath a buckled Si double layer. The relevant Er-Si interlayer spacings are determined by means of single scattering cluster simulations and a R-factor analysis to be 1.92+/-0.05 Å to the first and 2.70+/-0.05 Å to the second Si top layer. Er near-neighbor bond lengths and coordination numbers are obtained independently from polarization-dependent SEXAFS. The SEXAFS data, when combined with the Si top-layer geometry inferred from AED, permit the determination of the atomic positions at the silicide/Si(111) interface. The Er is found to reside in relaxed T4 sites of Si(111) with a single Er-Si distance of 3.09+/-0.04 Å to the first- and second-layer Si atoms of the substrate.

Electronic sputtering of vitreous SiO2: Experimental and modeling results

NASA Astrophysics Data System (ADS)

Toulemonde, M.; Assmann, W.; Trautmann, C.

2016-07-01

The irradiation of solids with swift heavy ions leads to pronounced surface and bulk effects controlled by the electronic energy loss of the projectiles. In contrast to the formation of ion tracks in bulk materials, the concomitant emission of atoms from the surface is much less investigated. Sputtering experiments with different ions (58Ni, 127I and 197Au) at energies around 1.2 MeV/u were performed on vitreous SiO2 (a-SiO2) in order to quantify the emission rates and compare them with data for crystalline SiO2 quartz. Stoichiometry of the sputtering process was verified by monitoring the thickness decreases of a thin SiO2 film deposited on a Si substrate. Angular distributions of the emitted atoms were measured by collecting sputtered atoms on arc-shaped Cu catcher foils. Subsequent analysis of the number of Si atoms deposited on the catcher foils was quantified by elastic recoil detection analysis providing differential as well as total sputtering yields. Compared to existing data for crystalline SiO2, the total sputtering yields for vitreous SiO2 are by a factor of about five larger. Differences in the sputtering rate and track formation characteristics between amorphous and crystalline SiO2 are discussed within the frame of the inelastic thermal spike model.

LiBSi2: a tetrahedral semiconductor framework from boron and silicon atoms bearing lithium atoms in the channels.

PubMed

Zeilinger, Michael; van Wüllen, Leo; Benson, Daryn; Kranak, Verina F; Konar, Sumit; Fässler, Thomas F; Häussermann, Ulrich

2013-06-03

Silicon swallows up boron: The novel open tetrahedral framework structure (OTF) of the Zintl phase LiBSi2 was made by applying high pressure to a mixture of LiB and elemental silicon. The compound represents a new topology in the B-Si net (called tum), which hosts Li atoms in the channels (see picture). LiBSi2 is the first example where B and Si atoms form an ordered common framework structure with B engaged exclusively in heteronuclear B-Si contacts.

Atomic steps on an ultraflat Si(111) surface upon sublimation

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

Sitnikov, S. V., E-mail: sitnikov@isp.nsc.ru; Latyshev, A. V.; Kosolobov, S. S.

2016-05-15

The kinetics of atomic steps on an ultraflat Si(111) surface is studied by in situ ultrahigh-vacuum reflection electron microscopy at temperatures of 1050–1350°C. For the first time it is experimentally shown that the rate of displacement of an atomic step during sublimation nonlinearly depends on the width of the adjacent terrace. It is established that the atomic mechanism of mass-transport processes at the surface at temperatures higher than 1200°C is controlled by nucleation and the diffusion of surface vacancies rather than of adsorbed Si atoms. The studies make it possible to estimate the activation energy of the dissolution of vacanciesmore » from the surface into the bulk of Si. The estimated activation energy is (4.3 ± 0.05) eV.« less

Atomic contributions from spin-orbit coupling to 29Si NMR chemical shifts in metallasilatrane complexes.

PubMed

Autschbach, Jochen; Sutter, Kiplangat; Truflandier, Lionel A; Brendler, Erica; Wagler, Jörg

2012-10-01

New members of a novel class of metallasilatrane complexes [X-Si-(μ-mt)(4)-M-Y], with M=Ni, Pd, Pt, X=F, Cl, Y=Cl, Br, I, and mt=2-mercapto-1-methylimidazolide, have been synthesized and characterized structurally by X-ray diffraction and by (29)Si solid-state NMR. Spin-orbit (SO) effects on the (29)Si chemical shifts induced by the metal, by the sulfur atoms in the ligand, and by heavy halide ligands Y=Cl, Br, I were investigated with the help of relativistic density functional calculations. Operators used in the calculations were constructed such that SO coupling can selectively be switched off for certain atoms. The unexpectedly large SO effects on the (29)Si shielding in the Ni complex with X=Y=Cl reported recently originate directly from the Ni atom, not from other moderately heavy atoms in the complex. With respect to Pd, SO effects are amplified for Ni owing to its smaller ligand-field splitting, despite the smaller nuclear charge. In the X=Cl, Y=Cl, Br, I series of complexes the Y ligand strongly modulates the (29)Si shift by amplifying or suppressing the metal SO effects. The pronounced delocalization of the partially covalent M←Y bond plays an important role in modulating the (29)Si shielding. We also demonstrate an influence from the X ligand on the (29)Si SO shielding contributions originating at Y. The NMR spectra for [X-Si-(μ-mt)(4)-M-Y] must be interpreted mainly based on electronic and relativistic effects, rather than structural differences between the complexes. The results highlight the sometimes unintuitive role of SO coupling in NMR spectra of complexes containing heavy atoms. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Microstructural investigation of Sr-modified Al-15 wt%Si alloys in the range from micrometer to atomic scale.

PubMed

Timpel, M; Wanderka, N; Vinod Kumar, G S; Banhart, J

2011-05-01

Strontium-modified Al-15 wt%Si casting alloys were investigated after 5 and 60 min of melt holding. The eutectic microstructures were studied using complementary methods at different length scales: focused ion beam-energy selective backscattered tomography, transmission electron microscopy and 3D atom probe. Whereas the samples after 5 min of melt holding show that the structure of eutectic Si changes into a fine fibrous morphology, the increase of prolonged melt holding (60 min) leads to the loss of Sr within the alloy with an evolution of an unmodified eutectic microstructure displaying coarse interconnected Si plates. Strontium was found at the Al/Si eutectic interfaces on the side of the eutectic Al region, measured by 3D atom probe. The new results obtained using 3D atom probe shed light on the location of Sr within the Al-Si eutectic microstructure. Copyright © 2010 Elsevier B.V. All rights reserved.

Electronic structures and thermochemical properties of the small silicon-doped boron clusters B(n)Si (n=1-7) and their anions.

PubMed

Tai, Truong Ba; Kadłubański, Paweł; Roszak, Szczepan; Majumdar, Devashis; Leszczynski, Jerzy; Nguyen, Minh Tho

2011-11-18

We perform a systematic investigation on small silicon-doped boron clusters B(n)Si (n=1-7) in both neutral and anionic states using density functional (DFT) and coupled-cluster (CCSD(T)) theories. The global minima of these B(n)Si(0/-) clusters are characterized together with their growth mechanisms. The planar structures are dominant for small B(n)Si clusters with n≤5. The B(6)Si molecule represents a geometrical transition with a quasi-planar geometry, and the first 3D global minimum is found for the B(7)Si cluster. The small neutral B(n)Si clusters can be formed by substituting the single boron atom of B(n+1) by silicon. The Si atom prefers the external position of the skeleton and tends to form bonds with its two neighboring B atoms. The larger B(7)Si cluster is constructed by doping Si-atoms on the symmetry axis of the B(n) host, which leads to the bonding of the silicon to the ring boron atoms through a number of hyper-coordination. Calculations of the thermochemical properties of B(n)Si(0/-) clusters, such as binding energies (BE), heats of formation at 0 K (ΔH(f)(0)) and 298 K (ΔH(f)([298])), adiabatic (ADE) and vertical (VDE) detachment energies, and dissociation energies (D(e)), are performed using the high accuracy G4 and complete basis-set extrapolation (CCSD(T)/CBS) approaches. The differences of heats of formation (at 0 K) between the G4 and CBS approaches for the B(n)Si clusters vary in the range of 0.0-4.6 kcal mol(-1). The largest difference between two approaches for ADE values is 0.15 eV. Our theoretical predictions also indicate that the species B(2)Si, B(4)Si, B(3)Si(-) and B(7)Si(-) are systems with enhanced stability, exhibiting each a double (σ and π) aromaticity. B(5)Si(-) and B(6)Si are doubly antiaromatic (σ and π) with lower stability. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Elucidation of the atomic-scale mechanism of the anisotropic oxidation rate of 4H-SiC between the (0001) Si-face and ( 000 1 ¯ ) C-face by using a new Si-O-C interatomic potential

NASA Astrophysics Data System (ADS)

Takamoto, So; Yamasaki, Takahiro; Ohno, Takahisa; Kaneta, Chioko; Hatano, Asuka; Izumi, Satoshi

2018-05-01

Silicon carbide (SiC) is an attractive semiconductor material for applications in power electronic devices. However, fabrication of a high-quality SiC/SiO2 interface has been a challenge. It is well-known that there is a great difference in the oxidation rate between the Si-face and the C-face and that the quality of oxide on the Si-face is greater than that on the C-face. However, the atomistic mechanism of the thermal oxidation of SiC remains to be solved. In this paper, a new Si-O-C interatomic potential was developed to reproduce the kinetics of the thermal oxidation of SiC. Using this newly developed potential, large-scale SiC oxidation simulations at various temperatures were performed. The results showed that the activation energy of the Si-face is much larger than that of the C-face. In the case of the Si-face, a flat and aligned interface structure including Si1+ was created. Based on the estimated activation energies of the intermediate oxide states, it is proposed that the stability of the flat interface structure is the origin of the high activation energy of the oxidation of the Si-face. In contrast, in the case of the C-face, it is found that the Si atom at the interface is easily pulled up by the O atoms. This process generates the disordered interface and decreases the activation energy of the oxidation. It is also proposed that many excess C atoms are created in the case of the C-face.

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

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

Paggel, J.J.; Hasselblatt, M.; Horn, K.

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 inmore » 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.« less

Fluorinion transfer in silver-assisted chemical etching for silicon nanowires arrays

NASA Astrophysics Data System (ADS)

Feng, Tianyu; Xu, Youlong; Zhang, Zhengwei; Mao, Shengchun

2015-08-01

Uniform silicon nanowires arrays (SiNWAs) were fabricated on unpolished rough silicon wafers through KOH pretreatment followed by silver-assisted chemical etching (SACE). Density functional theory (DFT) calculations were used to investigate the function of silver (Ag) at atomic scale in the etching process. Among three adsorption sites of Ag atom on Si(1 0 0) surface, Ag(T4) above the fourth-layer surface Si atoms could transfer fluorinion (F-) to adjacent Si successfully due to its stronger electrostatic attraction force between Ag(T4) and F-, smaller azimuth angle of Fsbnd Ag(T4)sbnd Si, shorter bond length of Fsbnd Si compared with Fsbnd Ag. As F- was transferred to adjacent Si by Ag(T4) one by one, the Si got away from the wafer in the form of SiF4 when it bonded with enough F- while Ag(T4) was still attached onto the Si wafer ready for next transfer. Cyclic voltammetry tests confirmed that Ag can improve the etching rate by transferring F- to Si.

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

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

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

1997-08-01

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

A multilayered approach of Si/SiO to promote carrier transport in electroluminescence of Si nanocrystals

PubMed Central

2012-01-01

The electroluminescence (EL) and photoluminescence of Si nanocrystals (Si-nc) from multilayered samples of Si/SiO are investigated. Si-nc are formed within Si and SiO layers after furnace annealing. It is found that the presence of Si interlayers creates extra carrier paths for EL emission. A comparative study is further performed on a multilayered Si/SiO sample and a single-layered one with Si and SiO homogeneously mixed. Both samples have the same ratio of Si to O and the same contents of Si and O. The multilayered sample is found to have higher EL intensity, less turn-on voltage, lower resistance, and higher current efficiency than the single-layered one. The results indicate that Si interlayers in Si/SiO may act as carrier channels, which promote carrier transport and enhance the EL emission of Si-nc. PMID:22448989

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

PubMed

Jabłoński, Mirosław

2016-06-23

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

Effect of clustering on the emission of light charged particles

NASA Astrophysics Data System (ADS)

Kundu, Samir; Bhattacharya, C.; Rana, T. K.; Bhattacharya, S.; Pandey, R.; Banerjee, K.; Roy, Pratap; Meena, J. K.; Mukherjee, G.; Ghosh, T. K.; Mukhopadhyay, S.; Saha, A. K.; Sahoo, J. K.; Mandal Saha, R.; Srivastava, V.; Sinha, M.; Asgar, Md. A.

2018-04-01

Energy spectra of light charged particles emitted in the reaction p + {}^{27}Al → {}^{28}Si^{\\ast} have been studied and compared with statistical model calculation. Unlike 16O + 12C where a large deformation was observed in 28Si*, the energy spectra of α-particles were well explained by the statistical model calculation with standard "deformability parameters" obtained using the rotating liquid drop model. It seems that the α-clustering in the entrance channel causes extra deformation in 28Si* in the case of 16O + 12C, but the reanalysis of other published data shows that there are several cases where extra deformation was observed for composites produced via non-α-cluster entrance channels also. An empirical relation was found between mass-asymmetry in the entrance channel and deformation, which indicates that along with α-clustering, mass-asymmetry may also affect the emission of a light charged particle.

Sigma-phase packing of icosahedral clusters in 780-atom tetragonal crystals of Cr5Ni3Si2 and V15Ni10Si that by twinning achieve 8-fold rotational point-group symmetry

PubMed Central

Pauling, Linus

1988-01-01

A 780-atom primitive tetragonal unit with edges 27.3, 27.3, and 12.6 Å is assigned to rapidly solidified Cu5Ni3Si2 and V15Ni10Si by analysis of electron diffraction photographs with the assumption that the crystals contain icosahedral clusters. There are thirty 26-atom clusters at the sigma-phase positions. Apparent 8-fold symmetry results from 45° twinning on the basal plane. PMID:16593915

Sigma-phase packing of icosahedral clusters in 780-atom tetragonal crystals of Cr(5)Ni(3)Si(2) and V(15)Ni(10)Si that by twinning achieve 8-fold rotational point-group symmetry.

PubMed

Pauling, L

1988-04-01

A 780-atom primitive tetragonal unit with edges 27.3, 27.3, and 12.6 A is assigned to rapidly solidified Cu(5)Ni(3)Si(2) and V(15)Ni(10)Si by analysis of electron diffraction photographs with the assumption that the crystals contain icosahedral clusters. There are thirty 26-atom clusters at the sigma-phase positions. Apparent 8-fold symmetry results from 45 degrees twinning on the basal plane.

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

NASA Astrophysics Data System (ADS)

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

2017-07-01

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

Status of the atomized uranium silicide fuel development at KAERI

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

Kim, C.K.; Kim, K.H.; Park, H.D.

1997-08-01

While developing KMRR fuel fabrication technology an atomizing technique has been applied in order to eliminate the difficulties relating to the tough property of U{sub 3}Si and to take advantage of the rapid solidification effect of atomization. The comparison between the conventionally comminuted powder dispersion fuel and the atomized powder dispersion fuel has been made. As the result, the processes, uranium silicide powdering and heat treatment for U{sub 3}Si transformation, become simplified. The workability, the thermal conductivity and the thermal compatibility of fuel meat have been investigated and found to be improved due to the spherical shape of atomized powder.more » In this presentation the overall developments of atomized U{sub 3}Si dispersion fuel and the planned activities for applying the atomizing technique to the real fuel fabrication are described.« less

Molecular dynamics study of structural damage in amorphous silica induced by swift heavy-ion radiation

NASA Astrophysics Data System (ADS)

Zhen, J. S.; Yang, Q.; Yan, Y. H.; Jiang, X. W.; Yan, S. A.; Chen, W.; Guo, X. Q.

2016-03-01

In this paper, the radiation defects induced by the swift heavy ions and the recoil atoms in amorphous SiO2 were studied. The energy of recoil atoms induced by the incident Au ions in SiO2 was calculated by using Monte Carlo method. Results show that the average energies of recoils reach the maximum (200 eV for Si and 130 eV for O, respectively) when the incident energy of Au ion is 100 MeV. Using Tersoff/zbl potential with the newly built parameters, the defects formation processes in SiO2 induced by the recoils were studied by using molecular dynamics method. The displacement threshold energies (Ed) for Si and O atoms are found to be 33.5 and 16.3 eV, respectively. Several types of under- and over-coordinated Si and O defects were analyzed. The results demonstrate that Si3, Si5, and O1 are the mainly defects in SiO2 after radiation. Besides, the size of cylindrical damage region produced by a single recoil atom was calculated. The calculation shows that the depth and the radius are up to 2.0 and 1.4 nm when the energy of recoils is 200 eV. Finally, it is estimated that the Au ion would induce a defected track with a diameter of 4 nm in SiO2.

Hybrid quantum and molecular mechanics embedded cluster models for chemistry on silicon and silicon carbide surfaces

NASA Astrophysics Data System (ADS)

Shoemaker, James Richard

Fabrication of silicon carbide (SiC) semiconductor devices are of interest for aerospace applications because of their high-temperature tolerance. Growth of an insulating SiO2 layer on SiC by oxidation is a poorly understood process, and sometimes produces interface defects that degrade device performance. Accurate theoretical models of surface chemistry, using quantum mechanics (QM), do not exist because of the huge computational cost of solving Schrodinger's equation for a molecular cluster large enough to represent a surface. Molecular mechanics (MM), which describes a molecule as a collection of atoms interacting through classical potentials, is a fast computational method, good at predicting molecular structure, but cannot accurately model chemical reactions. A new hybrid QM/MM computational method for surface chemistry was developed and applied to silicon and SiC surfaces. The addition of MM steric constraints was shown to have a large effect on the energetics of O atom adsorption on SiC. Adsorption of O atoms on Si-terminated SiC(111) favors above surface sites, in contrast to Si(111), but favors subsurface adsorption sites on C- terminated SiC(111). This difference, and the energetics of C atom etching via CO2 desorption, can explain the observed poor performance of SiC devices in which insulating layers were grown on C-terminated surfaces.

On the atomic structure of liquid Ni-Si alloys: a neutron diffraction study

NASA Astrophysics Data System (ADS)

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.

On the atomic structure of liquid Ni-Si alloys: a neutron diffraction study.

PubMed

Gruner, S; Marczinke, J; Hennet, L; Hoyer, W; Cuello, G J

2009-09-23

The atomic structure of the liquid NiSi and NiSi(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.

The Effects of Heteroatoms Si and S on Tuning the Optical Properties of Rhodamine- and Fluorescein-Based Fluorescence Probes: A Theoretical Analysis.

PubMed

Zhou, Panwang; Ning, Cai; Alsaedi, Ahmed; Han, Keli

2016-10-05

The effects of the incorporated heteroatoms Si and S on tuning the optical properties of rhodamine- and fluorescein-based fluorescence probes is investigated using DFT and time-dependent DFT with four different functionals. As previously proposed, the large redshift (90 nm) produced by a Si atom in both the absorption and emission spectra can be attributed to the σ*-π* conjugation between the σ* orbital of the Si atom and the π* orbital of the adjacent carbon atoms. However, the presence of a Si atom does not alter the fluorescence quenching mechanism of the nonfluorescent forms of the investigated compounds. For the first time, these theoretical results indicate that the n orbital of the S atom plays an important role in determining the optical properties of the nonfluorescent form of rhodamine-based fluorescence probes. It alters the fluorescence quenching mechanism by lowering the energy of the dark nπ* state, which is due to breakage of the C10-S52 bond upon photoexcitation. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

High-fidelity cluster state generation for ultracold atoms in an optical lattice.

PubMed

Inaba, Kensuke; Tokunaga, Yuuki; Tamaki, Kiyoshi; Igeta, Kazuhiro; Yamashita, Makoto

2014-03-21

We propose a method for generating high-fidelity multipartite spin entanglement of ultracold atoms in an optical lattice in a short operation time with a scalable manner, which is suitable for measurement-based quantum computation. To perform the desired operations based on the perturbative spin-spin interactions, we propose to actively utilize the extra degrees of freedom (DOFs) usually neglected in the perturbative treatment but included in the Hubbard Hamiltonian of atoms, such as, (pseudo-)charge and orbital DOFs. Our method simultaneously achieves high fidelity, short operation time, and scalability by overcoming the following fundamental problem: enhancing the interaction strength for shortening the operation time breaks the perturbative condition of the interaction and inevitably induces unwanted correlations among the spin and extra DOFs.

Metal-semiconductor interfacial reactions - Ni/Si system

NASA Technical Reports Server (NTRS)

Cheung, N. W.; Grunthaner, P. J.; Grunthaner, F. J.; Mayer, J. W.; Ullrich, B. M.

1981-01-01

X-ray photoelectron spectroscopy and channeling measurements with MeV He-4(+) ions have been used to probe the structure of the interface in the Ni/Si system. It is found that reactions occur where Ni is deposited on Si at 10 to the -10th torr: Si atoms are displaced from lattice sites, the Ni atoms are in an Si-rich environment, and the Ni/Si interface is graded in composition. Composition gradients are present at both interfaces in the Si/Ni2/Si/Ni system. For the Ni-Si system, cooling the substrate to 100 K slows down the reaction rate. The temperature dependence of the interfacial reactivity indicates the kinetic nature of metal-semiconductor interfaces.

Restoring defect structures in 3C-SiC/Si (001) from spherical aberration-corrected high-resolution transmission electron microscope images by means of deconvolution processing.

PubMed

Wen, C; Wan, W; Li, F H; Tang, D

2015-04-01

The [110] cross-sectional samples of 3C-SiC/Si (001) were observed with a spherical aberration-corrected 300 kV high-resolution transmission electron microscope. Two images taken not close to the Scherzer focus condition and not representing the projected structures intuitively were utilized for performing the deconvolution. The principle and procedure of image deconvolution and atomic sort recognition are summarized. The defect structure restoration together with the recognition of Si and C atoms from the experimental images has been illustrated. The structure maps of an intrinsic stacking fault in the area of SiC, and of Lomer and 60° shuffle dislocations at the interface have been obtained at atomic level. Copyright © 2015 Elsevier Ltd. All rights reserved.

Tuning negative differential resistance in single-atomic layer boron-silicon sheets

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

Zhou, Ming-Yue; Liu, Chun-Sheng, E-mail: csliu@njupt.edu.cn, E-mail: yanxh@njupt.edu.cn; Key Laboratory of Radio Frequency and Micro-Nano Electronics of Jiangsu Province, Nanjing 210023, Jiangsu

2015-03-21

Using density functional theory and nonequilibrium Green's function formalism for quantum transport calculation, we have quantified the ballistic transport properties along different directions in two-dimensional boron-silicon (B-Si) compounds, as well as the current response to bias voltage. The conductance of the most B-Si devices is higher than the conductance of one-atom-thick boron and silicene. Furthermore, the negative differential resistance phenomenon can be found at certain B-Si stoichiometric composition, and it occurs at various bias voltages. Also, the peak-to-valley ratio is sensitive to the B-Si composition and dependent of the direction considered for B-Si monolayers. The present findings could be helpfulmore » for applications of the single-atomic layer B-Si sheets in the field of semiconductor devices or low-dimensional electronic devices.« less

A Three-Step Atomic Layer Deposition Process for SiN x Using Si2Cl6, CH3NH2, and N2 Plasma.

PubMed

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%.

Atomic Resolution Study of the Interfacial Bonding at Si3N4/CeO2-δ Grain Boundaries

NASA Astrophysics Data System (ADS)

Klie, Robert F.; Walkosz, Weronika; Ogut, Serdar; Borisevich, A.; Becher, Paul F.; Pennycook, Steve J.; Idrobo, Juan C.

2008-03-01

Using a combination of atomic resolution Z-contrast imaging and electron energy-loss spectroscopy (EELS) in the scanning transmission electron microscope, we examine the atomic and electronic structures at the interface between Si3N4 (10 10) and CeO2-δ inter-granular film (IGF). Ce atoms are observed to segregate to the interface in a two-layer periodic arrangement, which is significantly different compared to the structure observed in a previous study. Our EELS experiments show that (i) oxygen is present at the interface in direct contact with the terminating Si3N4 open-ring structures, (ii) the Ce valence state changes from +3 to +4 in going from the interface into the IGF, and (iii) while the N concentration decreases away from the Si3N4 grains into the IGF, the Si concentration remains uniform across the whole width of the IGF. Possible reasons for these observed structural and electronic variations at the interface and their implications for future studies on Si3N4/rare-earth oxide interfaces are briefly discussed.

Giant (12 ×12 ) and (4 ×8 ) reconstructions of the 6 H -SiC(0001) surface obtained by progressive enrichment in Si atoms

NASA Astrophysics Data System (ADS)

Martrou, David; Leoni, Thomas; Chaumeton, Florian; Castanié, Fabien; Gauthier, Sébastien; Bouju, Xavier

2018-02-01

Silicon carbide (SiC) is nowadays a major material for applications in high power electronics, quantum optics, or nitride semiconductors growth. Mastering the surface of SiC substrate is crucial to obtain reproducible results. Previous studies on the 6 H -SiC(0001) surface have determined several reconstructions, including the (√{3 }×√{3 }) -R 30∘ and the (3 ×3 ) . Here, we introduce a process of progressive Si enrichment that leads to the formation of two reconstructions, the giant (12 ×12 ) and the (4 ×8 ) . From electron diffraction and tunneling microscopy completed by molecular dynamics simulations, we build models introducing a type of Si adatom bridging two Si surface atoms. Using these Si bridges, we also propose a structure for two other reconstructions, the (2 √{3 }×2 √{3 }) -R 30∘ and the (2 √{3 }×2 √{13 } ). We show that five reconstructions follow each other with Si coverage ranging from 1 and 1.444 monolayer. This result opens the way to greatly improve the control of 6 H -SiC(0001) at the atomic scale.

Direct Imaging and First Principles Studies of Si3N4/SiO2 Interface

NASA Astrophysics Data System (ADS)

Walkosz, Weronika; Klie, Robert; Ogut, Serdar; Mikijelj, Bilijana; Pennycook, Stephen; Idrobo, Juan C.

2010-03-01

It is well known that the composition of the integranular films (IGFs) in sintered polycrystalline silicon nitride (Si3N4) ceramics controls many of their physical and mechanical properties. A considerable effort has been made to characterize these films on the atomic scale using both experimental and theoretical methods. In this talk, we present results from a combined atomic-resolution Z-contrast and annular bright field imaging, electron energy-loss spectroscopy, as well as ab initio studies of the interface between β-Si3N4 (10-10) and SiO2 intergranular film. Our results show that O replaces N at the interface between the two materials in agreement with our theoretical calculations and that N is present in the SiO2 IGF. Moreover, they indicate the presence of atomic columns completing Si3N4 open rings, which have not been observed experimentally at the recently imaged Si3N4/rare-earth oxides interfaces, but have been predicted theoretically on bare Si3N4 surfaces. The structural and electronic variations at the Si3N4/SiO2 interface will be discussed in detail, focusing in particular on bonding characteristics.

Atomic structure of nano voids in irradiated 3C-SiC

NASA Astrophysics Data System (ADS)

Lin, Yan-Ru; Chen, Liu-Gu; Hsieh, Cheng-Yo; Hu, Alice; Lo, Sheng-Chuan; Chen, Fu-Rong; Kai, Ji-Jung

2018-01-01

It is important to understand the atomic structure of defect clusters in SiC, a promising material for nuclear application. In this study, we have directly observed and identified nano voids in ion irradiated 3C-SiC at 800 °C, 20 dpa through ABF and HAADF STEM images. A quantitative method was used to analyze HAADF images in which atomic columns with a difference in the number of atoms could be identified and scattered intensities can be computed. Our result shows that these voids are composed of atomic vacancies in an octahedral arrangement. The density of the void was measured by STEM to be 9.2 × 1019m-3 and the size was ∼1.5 nm.

Novel pathways for elimination of chlorine atoms from growing Si(100) surfaces in CVD reactors

NASA Astrophysics Data System (ADS)

Kunioshi, Nílson; Hagino, Sho; Fuwa, Akio; Yamaguchi, Katsunori

2018-05-01

Reactions leading to elimination of chlorine atoms from growing Si(100) surfaces were simulated using clusters of silicon atoms of different sizes and shapes, and at the UB3LYP/6-31 g(d,p) level of theory. The reactions of type SiCl2(s) + 2 H2(g), where (s) indicates an adsorbed species at the surface and (g) a gas-phase species, were found to proceed in two steps: SiCl2(s) + H2(g) → SiHCl(s) + HCl(g) and SiHCl(s) + H2(g) → SiH2(s) + HCl(g), each having activation energies around 55 kcal/mol, a value which is comparable to experimental values published in the literature. In addition, the results suggested that H-passivation of Si(100) surfaces support reactions leading to canonical epitaxial growth, providing a plausible explanation for the convenience of passivating the surfaces prior to silicon deposition. The reactions analyzed here can therefore be seen as important steps in the mechanism of epitaxial growth of Si(100) surfaces.

Surface Dangling-Bond States and Band Lineups in Hydrogen-Terminated Si, Ge, and Ge/Si Nanowires

NASA Astrophysics Data System (ADS)

Kagimura, R.; Nunes, R. W.; Chacham, H.

2007-01-01

We report an ab initio study of the electronic properties of surface dangling-bond (SDB) states in hydrogen-terminated Si and Ge nanowires with diameters between 1 and 2 nm, Ge/Si nanowire heterostructures, and Si and Ge (111) surfaces. We find that the charge transition levels ɛ(+/-) of SDB states behave as a common energy reference among Si and Ge wires and Si/Ge heterostructures, at 4.3±0.1eV below the vacuum level. Calculations of ɛ(+/-) for isolated atoms indicate that this nearly constant value is a periodic-table atomic property.

Ultralow-Noise Atomic-Scale Structures for Quantum Circuitry in Silicon.

PubMed

Shamim, Saquib; Weber, Bent; Thompson, Daniel W; Simmons, Michelle Y; Ghosh, Arindam

2016-09-14

The atomically precise doping of silicon with phosphorus (Si:P) using scanning tunneling microscopy (STM) promises ultimate miniaturization of field effect transistors. The one-dimensional (1D) Si:P nanowires are of particular interest, retaining exceptional conductivity down to the atomic scale, and are predicted as interconnects for a scalable silicon-based quantum computer. Here, we show that ultrathin Si:P nanowires form one of the most-stable electrical conductors, with the phenomenological Hooge parameter of low-frequency noise being as low as ≈10(-8) at 4.2 K, nearly 3 orders of magnitude lower than even carbon-nanotube-based 1D conductors. A in-built isolation from the surface charge fluctuations due to encapsulation of the wires within the epitaxial Si matrix is the dominant cause for the observed suppression of noise. Apart from quantum information technology, our results confirm the promising prospects for precision-doped Si:P structures in atomic-scale circuitry for the 11 nm technology node and beyond.

Identification of light elements in silicon nitride by aberration-corrected scanning transmission electron microscopy.

PubMed

Idrobo, Juan C; Walkosz, Weronika; Klie, Robert F; Oğüt, Serdar

2012-12-01

In silicon nitride structural ceramics, the overall mechanical and thermal properties are controlled by the atomic and electronic structures at the interface between the ceramic grains and the amorphous intergranular films (IGFs) formed by various sintering additives. In the last ten years the atomic arrangements of heavy elements (rare-earths) at the Si(3)N(4)/IGF interfaces have been resolved. However, the atomic position of light elements, without which it is not possible to obtain a complete description of the interfaces, has been lacking. This review article details the authors' efforts to identify the atomic arrangement of light elements such as nitrogen and oxygen at the Si(3)N(4)/SiO(2) interface and in bulk Si(3)N(4) using aberration-corrected scanning transmission electron microscopy. Published by Elsevier B.V.

Atomic resolution study of the interfacial bonding at Si3N4/CeO2-δ grain boundaries

NASA Astrophysics Data System (ADS)

Walkosz, W.; Klie, R. F.; Öǧüt, S.; Borisevich, A.; Becher, P. F.; Pennycook, S. J.; Idrobo, J. C.

2008-08-01

Using a combination of atomic-resolution Z-contrast imaging and electron energy-loss spectroscopy (EELS) in the scanning transmission electron microscope, we examine the atomic and electronic structures at the interface between Si3N4 (101¯0) and CeO2-d intergranular film (IGF). Ce atoms are observed to segregate to the interface in a two-layer periodic arrangement, which is significantly different from the structure observed in a previous study. Our EELS experiments show (i) oxygen in direct contact with the terminating Si3N4 open-ring structures, (ii) a change in the Ce valence from a nominal oxidation state of +3 to almost +4 moving from the interface into the IGF, and (iii) a uniform concentration of Si in the film.

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

Kang, Joongoo; Park, Ji -Sang; Stradins, Pauls

In this paper, nonequilibrium growth of Si-III-V or Si-II-VI alloys is a promising approach to obtaining optically more active Si-based materials. We propose a new class of nonisovalent Si 2AlP (or Si 2ZnS) alloys in which the Al-P (or Zn-S) atomic chains are as densely packed as possible in the host Si matrix. As a hybrid of the lattice-matched parent phases, Si2AlP (or Si2ZnS) provides an ideal material system with tunable local chemical orders around Si atoms within the same composition and structural motif. Here, using first-principles hybrid functional calculations, we discuss how the local chemical orders affect the electronicmore » and optical properties of the nonisovalent alloys.« less

Reliably counting atomic planes of few-layer graphene (n > 4).

PubMed

Koh, Yee Kan; Bae, Myung-Ho; Cahill, David G; Pop, Eric

2011-01-25

We demonstrate a reliable technique for counting atomic planes (n) of few-layer graphene (FLG) on SiO(2)/Si substrates by Raman spectroscopy. Our approach is based on measuring the ratio of the integrated intensity of the G graphene peak and the optical phonon peak of Si, I(G)/I(Si), and is particularly useful in the range n > 4 where few methods exist. We compare our results with atomic force microscopy (AFM) measurements and Fresnel equation calculations. Then, we apply our method to unambiguously identify n of FLG devices on SiO(2) and find that the mobility (μ ≈ 2000 cm(2) V(-1) s(-1)) is independent of layer thickness for n > 4. Our findings suggest that electrical transport in gated FLG devices is dominated by carriers near the FLG/SiO(2) interface and is thus limited by the environment, even for n > 4.

Interaction of epitaxial silicene with overlayers formed by exposure to Al atoms and O2 molecules.

PubMed

Friedlein, R; Van Bui, H; Wiggers, F B; Yamada-Takamura, Y; Kovalgin, A Y; de Jong, M P

2014-05-28

As silicene is not chemically inert, the study and exploitation of its electronic properties outside of ultrahigh vacuum environments require the use of insulating capping layers. In order to understand if aluminum oxide might be a suitable encapsulation material, we used high-resolution synchrotron photoelectron spectroscopy to study the interactions of Al atoms and O2 molecules, as well as the combination of both, with epitaxial silicene on thin ZrB2(0001) films grown on Si(111). The deposition of Al atoms onto silicene, up to the coverage of about 0.4 Al per Si atoms, has little effect on the chemical state of the Si atoms. The silicene-terminated surface is also hardly affected by exposure to O2 gas, up to a dose of 4500 L. In contrast, when Al-covered silicene is exposed to the same dose, a large fraction of the Si atoms becomes oxidized. This is attributed to dissociative chemisorption of O2 molecules by Al atoms at the surface, producing reactive atomic oxygen species that cause the oxidation. It is concluded that aluminum oxide overlayers prepared in this fashion are not suitable for encapsulation since they do not prevent but actually enhance the degradation of silicene.

Selective growth of Pb islands on graphene/SiC buffer layers

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

Liu, X. T.; Miao, Y. P.; Ma, D. Y.

2015-02-14

Graphene is fabricated by thermal decomposition of silicon carbide (SiC) and Pb islands are deposited by Pb flux in molecular beam epitaxy chamber. It is found that graphene domains and SiC buffer layer coexist. Selective growth of Pb islands on SiC buffer layer rather than on graphene domains is observed. It can be ascribed to the higher adsorption energy of Pb atoms on the 6√(3) reconstruction of SiC. However, once Pb islands nucleate on graphene domains, they will grow very large owing to the lower diffusion barrier of Pb atoms on graphene. The results are consistent with first-principle calculations. Sincemore » Pb atoms on graphene are nearly free-standing, Pb islands grow in even-number mode.« less

Structure and superconductivity in the ternary silicide CaAlSi

NASA Astrophysics Data System (ADS)

Ma, Rong; Huang, Gui-Qin; Liu, Mei

2007-06-01

Using the linear response-linearized Muffin-tin orbital (LR-LMTO) method, we study the electronic band structure, phonon spectra, electron-phonon coupling and superconductivity for c-axis ferromagnetic-like (F-like) and antiferromagnetic-like (AF-like) structures in ternary silicide CaAlSi. The following conclusions are drawn from our calculations. If Al and Si atoms are assumed to arrange along the c axis in an F-like long-range ordering (-Al-Al-Al-and-Si-Si-Si-), one could obtain the ultrasoft B1g phonon mode and thus very strong electron-phonon coupling in CaAlSi. However, the appearance of imaginary frequency phonon modes indicates the instability of such a structure. For Al and Si atoms arranging along the c axis in an AF-like long-range ordering (-Al-Si-Al-), the calculated electron-phonon coupling constant is equal to 0.8 and the logarithmically averaged frequency is 146.8 K. This calculated result can correctly yield the superconducting transition temperature of CaAlSi by the standard BCS theory in the moderate electron-phonon coupling strength. We propose that an AF-like superlattice model for Al (or Si) atoms along the c direction may mediate the inconsistency estimated from theory and experiment, and explain the anomalous superconductivity in CaAlSi.

Microstructure and high-temperature tribological properties of Si-doped hydrogenated diamond-like carbon films

NASA Astrophysics Data System (ADS)

Zhang, Teng Fei; Wan, Zhi Xin; Ding, Ji Cheng; Zhang, Shihong; Wang, Qi Min; Kim, Kwang Ho

2018-03-01

Si-doped DLC films have attracted great attention for use in tribological applications. However, their high-temperature tribological properties remain less investigated, especially in harsh oxidative working conditions. In this study, Si-doped hydrogenated DLC films with various Si content were synthesized and the effects of the addition of Si on the microstructural, mechanical and high-temperature tribological properties of the films were investigated. The results indicate that Si doping leads to an obvious increase in the sp3/sp2 ratio of DLC films, likely due to the silicon atoms preferentially substitute the sp2-hybridized carbon atoms and augment the number of sp3 sites. With Si doping, the mechanical properties, including hardness and adhesion strength, were improved, while the residual stress of the DLC films was reduced. The addition of Si leads to higher thermal and mechanical stability of DLC films because the Si atoms inhibit the graphitization of the films at an elevated temperature. Better high-temperature tribological properties of the Si-DLC films under oxidative conditions were observed, which can be attributed to the enhanced thermal stability and formation of a Si-containing lubricant layer on the surfaces of the wear tracks. The nano-wear resistance of the DLC films was also improved by Si doping.

Thermal equilibrium concentration of intrinsic point defects in heavily doped silicon crystals - Theoretical study of formation energy and formation entropy in area of influence of dopant atoms-

NASA Astrophysics Data System (ADS)

Kobayashi, K.; Yamaoka, S.; Sueoka, K.; Vanhellemont, J.

2017-09-01

It is well known that p-type, neutral and n-type dopants affect the intrinsic point defect (vacancy V and self-interstitial I) behavior in single crystal Si. By the interaction with V and/or I, (1) growing Si crystals become more V- or I-rich, (2) oxygen precipitation is enhanced or retarded, and (3) dopant diffusion is enhanced or retarded, depending on the type and concentration of dopant atoms. Since these interactions affect a wide range of Si properties ranging from as-grown crystal quality to LSI performance, numerical simulations are used to predict and to control the behavior of both dopant atoms and intrinsic point defects. In most cases, the thermal equilibrium concentrations of dopant-point defect pairs are evaluated using the mass action law by taking only the binding energy of closest pair to each other into account. The impacts of dopant atoms on the formation of V and I more distant than 1st neighbor and on the change of formation entropy are usually neglected. In this study, we have evaluated the thermal equilibrium concentrations of intrinsic point defects in heavily doped Si crystals. Density functional theory (DFT) calculations were performed to obtain the formation energy (Ef) of the uncharged V and I at all sites in a 64-atom supercell around a substitutional p-type (B, Ga, In, and Tl), neutral (C, Ge, and Sn) and n-type (P, As, and Sb) dopant atom. The formation (vibration) entropies (Sf) of free I, V and I, V at 1st neighboring site from B, C, Sn, P and As atoms were also calculated with the linear response method. The dependences of the thermal equilibrium concentrations of trapped and total intrinsic point defects (sum of free I or V and I or V trapped with dopant atoms) on the concentrations of B, C, Sn, P and As in Si were obtained. Furthermore, the present evaluations well explain the experimental results of the so-called ;Voronkov criterion; in B and C doped Si, and also the observed dopant dependent void sizes in P and As doped Si crystals. The expressions obtained in the present work are very useful for the numerical simulation of grown-in defect behavior, oxygen precipitation and dopant diffusion in heavily doped Si. DFT calculations also showed that Coulomb interaction reaches approximately 30 Å from p (n)-type dopant atoms to I (V) in Si.

FI-STM study of hydrogen adsorption on Si(100) surface

NASA Astrophysics Data System (ADS)

Hua, Lu; Xiang-dong, Wang; Motai, K.; Hashizume, T.; Sakurai, T.

1992-11-01

Chemisorption of atomic hydrogen on the Si(100)2 × 1 surface has been investigated in detail by using a field ion-scanning tunneling microscope (FI-STM). The results showed that the adsorption geometry changed from the 2 × 1 monohydride phase to the 1 × 1 dihydride phase with increasing exposure of hydrogen. The data of desorption of the hydrogen-saturated Si surface showed that on annealing at 670 K the surface becomes highly disordered: the 1 × 1 dihydride structure is eliminated and the 2 × 1 reconstructed monohydride is also hardly to identify. When the temperature rises to as high as 730 K, the surface is dominated by the 2 × 1 structure with missing dimer rows, and some adatom chains occur on the Si substrate terraces. We attribute the formation of these atomic chains to an epitaxial growth of Si atoms which are formed by the dissociation of SiHx (x = 1, 2, 3 or 4) compounds on the Si surface.

Comparative structural and electronic studies of hydrogen interaction with isolated versus ordered silicon nanoribbons grown on Ag(110)

NASA Astrophysics Data System (ADS)

Dávila, M. E.; Marele, A.; De Padova, P.; Montero, I.; Hennies, F.; Pietzsch, A.; Shariati, M. N.; Gómez-Rodríguez, J. M.; Le Lay, G.

2012-09-01

We have investigated the geometry and electronic structure of two different types of self-aligned silicon nanoribbons (SiNRs), forming either isolated SiNRs or a self-assembled 5 × 2/5 × 4 grating on an Ag(110) substrate, by scanning tunnelling microscopy and high resolution x-ray photoelectron spectroscopy. At room temperature we further adsorb on these SiNRs either atomic or molecular hydrogen. The hydrogen absorption process and hydrogenation mechanism are similar for isolated or 5 × 2/5 × 4 ordered SiNRs and are not site selective; the main difference arises from the fact that the isolated SiNRs are more easily attacked and destroyed faster. In fact, atomic hydrogen strongly interacts with any Si atoms, modifying their structural and electronic properties, while molecular hydrogen has first to dissociate. Hydrogen finally etches the Si nanoribbons and their complete removal from the Ag(110) surface could eventually be expected.

High-dose MeV electron irradiation of Si-SiO2 structures implanted with high doses Si+

NASA Astrophysics Data System (ADS)

Kaschieva, S.; Angelov, Ch; Dmitriev, S. N.

2018-03-01

The influence was studied of 22-MeV electron irradiation on Si-SiO2 structures implanted with high-fluence Si+ ions. Our earlier works demonstrated that Si redistribution is observed in Si+-ion-implanted Si-SiO2 structures (after MeV electron irradiation) only in the case when ion implantation is carried out with a higher fluence (1016 cm-2). We focused our attention on the interaction of high-dose MeV electron irradiation (6.0×1016 cm-2) with n-Si-SiO2 structures implanted with Si+ ions (fluence 5.4×1016 cm-2 of the same order magnitude). The redistribution of both oxygen and silicon atoms in the implanted Si-SiO2 samples after MeV electron irradiation was studied by Rutherford back-scattering (RBS) spectroscopy in combination with a channeling technique (RBS/C). Our results demonstrated that the redistribution of oxygen and silicon atoms in the implanted samples reaches saturation after these high doses of MeV electron irradiation. The transformation of amorphous SiO2 surface into crystalline Si nanostructures (after MeV electron irradiation) was evidenced by atomic force microscopy (AFM). Silicon nanocrystals are formed on the SiO2 surface after MeV electron irradiation. The shape and number of the Si nanocrystals on the SiO2 surface depend on the MeV electron irradiation, while their size increases with the dose. The mean Si nanocrystals height is 16-20 nm after irradiation with MeV electrons at the dose of 6.0×1016 cm-2.

CROSS-DISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY: Surface diffusion of Si, Ge and C adatoms on Si (001) substrate studied by the molecular dynamics simulation

NASA Astrophysics Data System (ADS)

Chen, Zhi-Hui; Yu, Zhong-Yuan; Lu, Peng-Fei; Liu, Yu-Min

2009-10-01

Depositions of Si, Ge and C atoms onto a preliminary Si (001) substrate at different temperatures are investigated by using the molecular dynamics method. The mechanism of atomic self-assembling occurring locally on the flat terraces between steps is suggested. Diffusion and arrangement patterns of adatoms at different temperatures are observed. At 900 K, the deposited atoms are more likely to form dimers in the perpendicular [110] direction due to the more favourable movement along the perpendicular [110] direction. C adatoms are more likely to break or reconstruct the dimers on the substrate surface and have larger diffusion distances than Ge and Si adatoms. Exchange between C adatoms and substrate atoms are obvious and the epitaxial thickness is small. Total potential energies of adatoms and substrate atoms involved in the simulation cell are computed. When a newly arrived adatom reaches the stable position, the potential energy of the system will decrease and the curves turns into a ladder-like shape. It is found that C adatoms can lead to more reduction of the system energy and the potential energy of the system will increase as temperature increases.

Nonisovalent Si-III-V and Si-II-VI alloys: Covalent, ionic, and mixed phases

DOE PAGES

Kang, Joongoo; Park, Ji -Sang; Stradins, Pauls; ...

2017-07-13

In this paper, nonequilibrium growth of Si-III-V or Si-II-VI alloys is a promising approach to obtaining optically more active Si-based materials. We propose a new class of nonisovalent Si 2AlP (or Si 2ZnS) alloys in which the Al-P (or Zn-S) atomic chains are as densely packed as possible in the host Si matrix. As a hybrid of the lattice-matched parent phases, Si2AlP (or Si2ZnS) provides an ideal material system with tunable local chemical orders around Si atoms within the same composition and structural motif. Here, using first-principles hybrid functional calculations, we discuss how the local chemical orders affect the electronicmore » and optical properties of the nonisovalent alloys.« less

Density functional study for crystalline structures and electronic properties of Si1- x Sn x binary alloys

NASA Astrophysics Data System (ADS)

Nagae, Yuki; Kurosawa, Masashi; Shibayama, Shigehisa; Araidai, Masaaki; Sakashita, Mitsuo; Nakatsuka, Osamu; Shiraishi, Kenji; Zaima, Shigeaki

2016-08-01

We have carried out density functional theory (DFT) calculation for Si1- x Sn x alloy and investigated the effect of the displacement of Si and Sn atoms with strain relaxation on the lattice constant and E- k dispersion. We calculated the formation probabilities for all atomic configurations of Si1- x Sn x according to the Boltzmann distribution. The average lattice constant and E- k dispersion were weighted by the formation probability of each configuration of Si1- x Sn x . We estimated the displacement of Si and Sn atoms from the initial tetrahedral site in the Si1- x Sn x unit cell considering structural relaxation under hydrostatic pressure, and we found that the breaking of the degenerated electronic levels of the valence band edge could be caused by the breaking of the tetrahedral symmetry. We also calculated the E- k dispersion of the Si1- x Sn x alloy by the DFT+U method and found that a Sn content above 50% would be required for the indirect-direct transition.

Computational simulation of the effects of oxygen on the electronic states of hydrogenated 3C-porous SiC

PubMed Central

2012-01-01

A computational study of the dependence of the electronic band structure and density of states on the chemical surface passivation of cubic porous silicon carbide (pSiC) was performed using ab initio density functional theory and the supercell method. The effects of the porosity and the surface chemistry composition on the energetic stability of pSiC were also investigated. The porous structures were modeled by removing atoms in the [001] direction to produce two different surface chemistries: one fully composed of silicon atoms and one composed of only carbon atoms. The changes in the electronic states of the porous structures as a function of the oxygen (O) content at the surface were studied. Specifically, the oxygen content was increased by replacing pairs of hydrogen (H) atoms on the pore surface with O atoms attached to the surface via either a double bond (X = O) or a bridge bond (X-O-X, X = Si or C). The calculations show that for the fully H-passivated surfaces, the forbidden energy band is larger for the C-rich phase than for the Si-rich phase. For the partially oxygenated Si-rich surfaces, the band gap behavior depends on the O bond type. The energy gap increases as the number of O atoms increases in the supercell if the O atoms are bridge-bonded, whereas the band gap energy does not exhibit a clear trend if O is double-bonded to the surface. In all cases, the gradual oxygenation decreases the band gap of the C-rich surface due to the presence of trap-like states. PMID:22913486

Direct atomic fabrication and dopant positioning in Si using electron beams with active real-time image-based feedback.

PubMed

Jesse, Stephen; Hudak, Bethany M; Zarkadoula, Eva; Song, Jiaming; Maksov, Artem; Fuentes-Cabrera, Miguel; Ganesh, Panchapakesan; Kravchenko, Ivan; Snijders, Panchapakesan C; Lupini, Andrew R; Borisevich, Albina Y; Kalinin, Sergei V

2018-06-22

Semiconductor fabrication is a mainstay of modern civilization, enabling the myriad applications and technologies that underpin everyday life. However, while sub-10 nanometer devices are already entering the mainstream, the end of the Moore's law roadmap still lacks tools capable of bulk semiconductor fabrication on sub-nanometer and atomic levels, with probe-based manipulation being explored as the only known pathway. Here we demonstrate that the atomic-sized focused beam of a scanning transmission electron microscope can be used to manipulate semiconductors such as Si on the atomic level, inducing growth of crystalline Si from the amorphous phase, reentrant amorphization, milling, and dopant front motion. These phenomena are visualized in real-time with atomic resolution. We further implement active feedback control based on real-time image analytics to automatically control the e-beam motion, enabling shape control and providing a pathway for atom-by-atom correction of fabricated structures in the near future. These observations open a new epoch for atom-by-atom manufacturing in bulk, the long-held dream of nanotechnology.

Direct atomic fabrication and dopant positioning in Si using electron beams with active real-time image-based feedback

NASA Astrophysics Data System (ADS)

Jesse, Stephen; Hudak, Bethany M.; Zarkadoula, Eva; Song, Jiaming; Maksov, Artem; Fuentes-Cabrera, Miguel; Ganesh, Panchapakesan; Kravchenko, Ivan; Snijders, Panchapakesan C.; Lupini, Andrew R.; Borisevich, Albina Y.; Kalinin, Sergei V.

2018-06-01

Semiconductor fabrication is a mainstay of modern civilization, enabling the myriad applications and technologies that underpin everyday life. However, while sub-10 nanometer devices are already entering the mainstream, the end of the Moore’s law roadmap still lacks tools capable of bulk semiconductor fabrication on sub-nanometer and atomic levels, with probe-based manipulation being explored as the only known pathway. Here we demonstrate that the atomic-sized focused beam of a scanning transmission electron microscope can be used to manipulate semiconductors such as Si on the atomic level, inducing growth of crystalline Si from the amorphous phase, reentrant amorphization, milling, and dopant front motion. These phenomena are visualized in real-time with atomic resolution. We further implement active feedback control based on real-time image analytics to automatically control the e-beam motion, enabling shape control and providing a pathway for atom-by-atom correction of fabricated structures in the near future. These observations open a new epoch for atom-by-atom manufacturing in bulk, the long-held dream of nanotechnology.

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

Kozlovski, V. V.; Lebedev, A. A.; Bogdanova, E. V.

The model of conductivity compensation in SiC under irradiation with high-energy electrons is presented. The following processes are considered to cause a decrease in the free carrier concentration: (i) formation of deep traps by intrinsic point defects, Frenkel pairs produced by irradiation; (ii) 'deactivation' of the dopant via formation of neutral complexes including a dopant atom and a radiation-induced point defect; and (iii) formation of deep compensating traps via generation of charged complexes constituted by a dopant atom and a radiation-induced point defect. To determine the compensation mechanism, dose dependences of the deep compensation of moderately doped SiC (CVD) undermore » electron irradiation have been experimentally studied. It is demonstrated that, in contrast to n-FZ-Si, moderately doped SiC (CVD) exhibits linear dependences (with a strongly nonlinear dependence observed for Si). Therefore, the conductivity compensation in silicon carbide under electron irradiation occurs due to deep traps formed by primary radiation defects (vacancies and interstitial atoms) in the silicon and carbon sublattices. It is known that the compensation in silicon is due to the formation of secondary radiation defects that include a dopant atom. It is shown that, in contrast to n-SiC (CVD), primary defects in only the carbon sublattice of moderately doped p-SiC (CVD) cannot account for the compensation process. In p-SiC, either primary defects in the silicon sublattice or defects in both sublattices are responsible for the conductivity compensation.« less

Surface reconstruction switching induced by tensile stress of DB steps: From Ba/Si(0 0 1)- 2 × 3 to Ba/Si(0 0 1)-4° off- 3 × 2

NASA Astrophysics Data System (ADS)

Kim, Hidong; Lkhagvasuren, Altaibaatar; Zhang, Rui; Seo, Jae M.

2018-05-01

The alkaline-earth metal adsorption on Si(0 0 1) has attracted much interest for finding a proper template in the growth of high- κ and crystalline films. Up to now on the flat Si(0 0 1) surface with double domains and single-layer steps, the adsorbed Ba atoms are known to induce the 2 × 3 structure through removing two Si dimers and adding a Ba atom per unit cell in each domain. In the present investigation, the Si(0 0 1)-4° off surface with DB steps and single domains has been employed as a substrate and the reconstruction at the initial stage of Ba adsorption has been investigated by scanning tunneling microscopy and synchrotron photoemission spectroscopy. On this vicinal and single domain terrace, a novel 3 × 2 structure rotated by 90° from the 2 × 3 structure has been found. Such a 3 × 2 structure turns out to be formed by adding a Ba atom and a Si dimer per unit cell. This results from the fact that the adsorbed Ba2+ ions with a larger ionic radius relieve tensile stress on the original Si dimers exerted by the rebonded atoms at the DB step.

Spatially confined synthesis of SiOx nano-rod with size-controlled Si quantum dots in nano-porous anodic aluminum oxide membrane.

PubMed

Pai, Yi-Hao; Lin, Gong-Ru

2011-01-17

By depositing Si-rich SiOx nano-rod in nano-porous anodic aluminum oxide (AAO) membrane using PECVD, the spatially confined synthesis of Si quantum-dots (Si-QDs) with ultra-bright photoluminescence spectra are demonstrated after low-temperature annealing. Spatially confined SiOx nano-rod in nano-porous AAO membrane greatly increases the density of nucleated positions for Si-QD precursors, which essentially impedes the route of thermally diffused Si atoms and confines the degree of atomic self-aggregation. The diffusion controlled growth mechanism is employed to determine the activation energy of 6.284 kJ mole(-1) and diffusion length of 2.84 nm for SiO1.5 nano-rod in nano-porous AAO membrane. HRTEM results verify that the reduced geometric dimension of the SiOx host matrix effectively constrain the buried Si-QD size at even lower annealing temperature. The spatially confined synthesis of Si-QD essentially contributes the intense PL with its spectral linewidth shrinking from 210 to 140 nm and its peak intensity enhancing by two orders of magnitude, corresponding to the reduction on both the average Si-QD size and its standard deviation from 2.6 to 2.0 nm and from 25% to 12.5%, respectively. The red-shifted PL wavelength of the Si-QD reveals an inverse exponential trend with increasing temperature of annealing, which is in good agree with the Si-QD size simulation via the atomic diffusion theory.

Atomic oxygen undercutting of defects on SiO2 protected polyimide solar array blankets

NASA Technical Reports Server (NTRS)

Banks, Bruce A.; Rutledge, Sharon K.; Auer, Bruce M.; Difilippo, Frank

1990-01-01

Low Earth Orbital (LEO) atomic oxygen can oxidize SiO2-protected polyimide kapton solar array blanket material which is not totally protected as a result of pinholes or scratches in the SiO2 coatings. The probability of atomic oxygen reaction upon initial impact is low, thus inviting oxidation by secondary impacts. The secondary impacts can produce atomic oxygen undercutting which may lead to coating mechanical failure and ever increasing mass loss rates of kapton. Comparison of undercutting effects in isotropic plasma asher and directed beam tests are reported. These experimental results are compared with computational undercutting profiles based on Monte Carlo methods and their implication on LEO performance of protected polymers.

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

NASA Astrophysics Data System (ADS)

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

2016-07-01

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

Bridging Redox Species-Coated Graphene Oxide Sheets to Electrode for Extending Battery Life Using Nanocomposite Electrolyte.

PubMed

Huang, Yi Fu; Ruan, Wen Hong; Lin, Dong Ling; Zhang, Ming Qiu

2017-01-11

Substituting conventional electrolyte for redox electrolyte has provided a new intriguing method for extending battery life. The efficiency of utilizing the contained redox species (RS) in the redox electrolyte can benefit from increasing the specific surface area of battery electrodes from the electrode side of the electrode-electrolyte interface, but is not limited to that. Herein, a new strategy using nanocomposite electrolyte is proposed to enlarge the interface with the aid of nanoinclusions from the electrolyte side. To do this, graphene oxide (GO) sheets are first dispersed in the electrolyte solution of tungstosilicic salt/lithium sulfate/poly(vinyl alcohol) (SiWLi/Li 2 SO 4 /PVA), and then the sheets are bridged to electrode, after casting and evaporating the solution on the electrode surface. By applying in situ conductive atomic force microscopy and Raman spectra, it is confirmed that the GO sheets doped with RS of SiWLi/Li 2 SO 4 can be bridged and electrically reduced as an extended electrode-electrolyte interface. As a result, the RS-coated GO sheets bridged to LiTi 2 (PO 4 ) 3 //LiMn 2 O 4 battery electrodes are found to deliver extra energy capacity (∼30 mAh/g) with excellent electrochemical cycling stability, which successfully extends the battery life by over 50%.

Gold atoms and dimers on amorphous SiO(2): calculation of optical properties and cavity ringdown spectroscopy measurements.

PubMed

Del Vitto, Annalisa; Pacchioni, Gianfranco; Lim, Kok Hwa; Rösch, Notker; Antonietti, Jean-Marie; Michalski, Marcin; Heiz, Ulrich; Jones, Harold

2005-10-27

We report on the optical absorption spectra of gold atoms and dimers deposited on amorphous silica in size-selected fashion. Experimental spectra were obtained by cavity ringdown spectroscopy. Issues on soft-landing, fragmentation, and thermal diffusion are discussed on the basis of the experimental results. In parallel, cluster and periodic supercell density functional theory (DFT) calculations were performed to model atoms and dimers trapped on various defect sites of amorphous silica. Optically allowed electronic transitions were calculated, and comparisons with the experimental spectra show that silicon dangling bonds [[triple bond]Si(.-)], nonbridging oxygen [[triple bond]Si-O(.-)], and the silanolate group [[triple bond]Si-O(-)] act as trapping centers for the gold particles. The results are not only important for understanding the chemical bonding of atoms and clusters on oxide surfaces, but they will also be of fundamental interest for photochemical studies of size-selected clusters on surfaces.

Combustión turbulenta de materia nuclear en materia extraña

NASA Astrophysics Data System (ADS)

Vucetich, H.

La simulación numérica de supernovas tipo II muestra que los mecanismos físicos convencionales no son suficientes como para producir la explosión. La detonación de materia nuclear en materia extraña es un mecanismo físico capaz de proveer la energía faltante en las simulaciones. En esta comunicación se muestra que la turbulencia en el corazón compacto de una supernova, después del primer choque, es capaz de transformar una combustión lenta en una detonación. Se concluye que, si la materia extraña existe, todas las ``estrellas de neutrones'' son, en realidad, ``estrellas extrañas''.

Properties of zirconium silicate and zirconium-silicon oxynitride high-k dielectric alloys for advanced microelectronic applications: Chemical and electrical characterizations

NASA Astrophysics Data System (ADS)

Ju, Byongsun

2005-11-01

As the microelectronic devices are aggressively scaled down to the 1999 International Technology Roadmap, the advanced complementary metal oxide semiconductor (CMOS) is required to increase packing density of ultra-large scale integrated circuits (ULSI). High-k alternative dielectrics can provide the required levels of EOT for device scaling at larger physical thickness, thereby providing a materials pathway for reducing the tunneling current. Zr silicates and its end members (SiO2 and ZrO2) and Zr-Si oxynitride films, (ZrO2)x(Si3N 4)y(SiO2)z, have been deposited using a remote plasma-enhanced chemical vapor deposition (RPECVD) system. After deposition of Zr silicate, the films were exposed to He/N2 plasma to incorporate nitrogen atoms into the surface of films. The amount of incorporated nitrogen atoms was measured by on-line Auger electron spectrometry (AES) as a function of silicate composition and showed its local minimum around the 30% silicate. The effect of nitrogen atoms on capacitance-voltage (C-V) and leakage-voltage (J-V) were also investigated by fabricating metal-oxide-semiconductor (MOS) capacitors. Results suggested that incorporating nitrogen into silicate decreased the leakage current in SiO2-rich silicate, whereas the leakage increased in the middle range of silicate. Zr-Si oxynitride was a pseudo-ternary alloy and no phase separation was detected by x-ray photoelectron spectroscopy (XPS) analysis up to 1100°C annealing. The leakage current of Zr-Si oxynitride films showed two different temperature dependent activation energies, 0.02 eV for low temperature and 0.3 eV for high temperature. Poole-Frenkel emission was the dominant leakage mechanism. Zr silicate alloys with no Si3N4 phase were chemically separated into the SiO2 and ZrO2 phase as annealed above 900°C. While chemical phase separation in Zr silicate films with Si 3N4 phase (Zr-Si oxynitride) were suppressed as increasing the amount of Si3N4 phase due to the narrow bonding network m Si3N4 phase. (3.4 bonds/atom for Si3 N4 network, 2.67 bonds/atom for SiO2 network).

Growth kinetics of indium metal atoms on Si(1 1 2) surface

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

Raj, Vidur; Chauhan, Amit Kumar Singh; Gupta, Govind, E-mail: govind@nplindia.org

Graphical abstract: Controlled growth of indium atoms on Si(1 1 2) surface has been carried out systematically and the influence of substrate temperature on the kinetics is analysed under various growth conditions. Temperature induced anomalous layer-to-clusters transformation during thermal desorption has also been reported. - Highlights: • Controlled growth of indium atoms on Si(1 1 2) surface & their thermal stability. • Influence of substrate temperature on the kinetics under various growth conditions. • Temperature induced layer-to-clusters transformation during thermal desorption. - Abstract: The growth kinetics and desorption behavior of indium (In) atoms grown on high index Si(1 1 2)more » surface at different substrate temperatures has been studied. Auger electron spectroscopy analysis revealed that In growth at room temperature (RT) and high substrate temperature (HT) ∼250 °C follows Frank–van der Merve growth mode whereas at temperatures ≥450 °C, In growth evolves through Volmer–Weber growth mode. Thermal desorption studies of RT and 250 °C grown In/Si(1 1 2) systems show temperature induced rearrangement of In atoms over Si(1 1 2) surface leading to clusters to layer transformation. The monolayer and bilayer desorption energies for RT grown In/Si(1 1 2) system are calculated to be 2.5 eV and 1.52 eV, while for HT-250 °C the values are found to be 1.6 eV and 1.3 eV, respectively. This study demonstrates the effect of temperature on growth kinetics as well as on the multilayer/monolayer desorption pathway of In on Si(1 1 2) surface.« less

Wet-chemical passivation of atomically flat and structured silicon substrates for solar cell application

NASA Astrophysics Data System (ADS)

Angermann, H.; Rappich, J.; Korte, L.; Sieber, I.; Conrad, E.; Schmidt, M.; Hübener, K.; Polte, J.; Hauschild, J.

2008-04-01

Special sequences of wet-chemical oxidation and etching steps were optimised with respect to the etching behaviour of differently oriented silicon to prepare very smooth silicon interfaces with excellent electronic properties on mono- and poly-crystalline substrates. Surface photovoltage (SPV) and photoluminescence (PL) measurements, atomic force microscopy (AFM) and scanning electron microscopy (SEM) investigations were utilised to develop wet-chemical smoothing procedures for atomically flat and structured surfaces, respectively. Hydrogen-termination as well as passivation by wet-chemical oxides were used to inhibit surface contamination and native oxidation during the technological processing. Compared to conventional pre-treatments, significantly lower micro-roughness and densities of surface states were achieved on mono-crystalline Si(100), on evenly distributed atomic steps, such as on vicinal Si(111), on silicon wafers with randomly distributed upside pyramids, and on poly-crystalline EFG ( Edge-defined Film-fed- Growth) silicon substrates. The recombination loss at a-Si:H/c-Si interfaces prepared on c-Si substrates with randomly distributed upside pyramids was markedly reduced by an optimised wet-chemical smoothing procedure, as determined by PL measurements. For amorphous-crystalline hetero-junction solar cells (ZnO/a-Si:H(n)/c-Si(p)/Al) with textured c-Si substrates the smoothening procedure results in a significant increase of short circuit current Isc, fill factor and efficiency η. The scatter in the cell parameters for measurements on different cells is much narrower, as compared to conventional pre-treatments, indicating more well-defined and reproducible surface conditions prior to a-Si:H emitter deposition and/or a higher stability of the c-Si surface against variations in the a-Si:H deposition conditions.

Surface passivation of n-type doped black silicon by atomic-layer-deposited SiO2/Al2O3 stacks

NASA Astrophysics Data System (ADS)

van de Loo, B. W. H.; Ingenito, A.; Verheijen, M. A.; Isabella, O.; Zeman, M.; Kessels, W. M. M.

2017-06-01

Black silicon (b-Si) nanotextures can significantly enhance the light absorption of crystalline silicon solar cells. Nevertheless, for a successful application of b-Si textures in industrially relevant solar cell architectures, it is imperative that charge-carrier recombination at particularly highly n-type doped black Si surfaces is further suppressed. In this work, this issue is addressed through systematically studying lowly and highly doped b-Si surfaces, which are passivated by atomic-layer-deposited Al2O3 films or SiO2/Al2O3 stacks. In lowly doped b-Si textures, a very low surface recombination prefactor of 16 fA/cm2 was found after surface passivation by Al2O3. The excellent passivation was achieved after a dedicated wet-chemical treatment prior to surface passivation, which removed structural defects which resided below the b-Si surface. On highly n-type doped b-Si, the SiO2/Al2O3 stacks result in a considerable improvement in surface passivation compared to the Al2O3 single layers. The atomic-layer-deposited SiO2/Al2O3 stacks therefore provide a low-temperature, industrially viable passivation method, enabling the application of highly n- type doped b-Si nanotextures in industrial silicon solar cells.

The influence of coadsorbed sodium atoms on the chemisorption of benzoic acid on Si(100)-2×1

NASA Astrophysics Data System (ADS)

Bitzer, T.; Richardson, N. V.

1999-06-01

The adsorption of benzoic acid on Na-Si(100)-2×1 ( ΘNa=0.5) at room temperature leads to benzoate in a bidentate coordination. High-resolution electron energy loss spectroscopy spectra show an intense ν s(OCO) stretching vibration, which is characteristic for benzoate aligned perpendicular to the substrate surface. In contrast, we observe monodentate benzoate species following the exposure of Si(100)-2×1 to benzoic acid at room temperature. On both surfaces, the dissociated hydrogen atom bonds to one of the silicon surface atoms. Removal of benzoate from Na-Si(100)-2×1 is observed after heating the silicon substrate to 300°C for 1 min.

Strong Fermi-Level Pinning at Metal/n-Si(001) Interface Ensured by Forming an Intact Schottky Contact with a Graphene Insertion Layer.

PubMed

Yoon, Hoon Hahn; Jung, Sungchul; Choi, Gahyun; Kim, Junhyung; Jeon, Youngeun; Kim, Yong Soo; Jeong, Hu Young; Kim, Kwanpyo; Kwon, Soon-Yong; Park, Kibog

2017-01-11

We report the systematic experimental studies demonstrating that a graphene layer inserted at metal/n-Si(001) interface is efficient to explore interface Fermi-level pinning effect. It is confirmed that an inserted graphene layer prevents atomic interdiffusion to form an atomically abrupt Schottky contact. The Schottky barriers of metal/graphene/n-Si(001) junctions show a very weak dependence on metal work-function, implying that the metal Fermi-level is almost completely pinned at charge neutrality level close to the valence band edge of Si. The atomically impermeable and electronically transparent properties of graphene can be used generally to form an intact Schottky contact for all semiconductors.

Multiloop atom interferometer measurements of chameleon dark energy in microgravity

NASA Astrophysics Data System (ADS)

Chiow, Sheng-wey; Yu, Nan

2018-02-01

Chameleon field is one of the promising candidates of dark energy scalar fields. As in all viable candidate field theories, a screening mechanism is implemented to be consistent with all existing tests of general relativity. The screening effect in the chameleon theory manifests its influence limited only to the thin outer layer of a bulk object, thus producing extra forces orders of magnitude weaker than that of the gravitational force of the bulk. For pointlike particles such as atoms, the depth of screening is larger than the size of the particle, such that the screening mechanism is ineffective and the chameleon force is fully expressed on the atomic test particles. Extra force measurements using atom interferometry are thus much more sensitive than bulk mass based measurements, and indeed have placed the most stringent constraints on the parameters characterizing chameleon field. In this paper, we present a conceptual measurement approach for chameleon force detection using atom interferometry in microgravity, in which multiloop atom interferometers exploit specially designed periodic modulation of chameleon fields. We show that major systematics of the dark energy force measurements, i.e., effects of gravitational forces and their gradients, can be suppressed below all hypothetical chameleon signals in the parameter space of interest.

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

PubMed

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

2009-04-01

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

Crystal structure refinement of ReSi1.75 with an ordered arrangement of silicon vacancies

NASA Astrophysics Data System (ADS)

Harada, Shunta; Hoshikawa, Hiroaki; Kuwabara, Kosuke; Tanaka, Katsushi; Okunishi, Eiji; Inui, Haruyuki

2011-08-01

The crystal structure and microstructure of ReSi1.75 were investigated by synchrotron X-ray diffraction combined with scanning transmission electron microscopy. ReSi1.75 contains an ordered arrangement of vacancies in Si sites in the underlying tetragonal C11b lattice of the MoSi2-type and the crystal structure is monoclinic with the space group Cm. Atomic positions of Si atoms near vacancies are considerably displaced from the corresponding positions in the parent C11b structure, and they exhibit anomalously large local thermal vibration accompanied by large values of atomic displacement parameter. There are four differently-oriented domains with two of them being related to each other by the 90° rotation about the c-axis of the underlying C11b lattice and the other two being their respective twins. The habit planes for domain boundaries observed experimentally are consistent with those predicted with ferroelastic theory.

In and Si adatoms on Si(111)5×2-Au : Scanning tunneling microscopy and first-principles density functional calculations

NASA Astrophysics Data System (ADS)

Stępniak, A.; Nita, P.; Krawiec, M.; Jałochowski, M.

2009-09-01

Structural properties of monatomic indium chains on Si(111)5×2-Au surface are investigated by scanning tunneling microscopy (STM) and first-principles density functional calculations (DFT). The STM topography data show that submonolayer coverage of indium leads to a well-ordered chain structure with the same periodicity as the Si adatoms form on Si(111)5×2-Au surface. Bias-dependent STM topography and spectroscopy reveal two different mechanisms of In-atoms adsorption on the surface: bonding to Si adatoms and substitution for Si atoms in the adatom positions. Those mechanisms are further corroborated by DFT calculations. The obtained structural model of In-modified Si(111)5×2-Au surface remains in good agreement with the experimental data.

C 60 -induced Devil's Staircase transformation on a Pb/Si(111) wetting layer

DOE PAGES

Wang, Lin -Lin; Johnson, Duane D.; Tringides, Michael C.

2015-12-03

Density functional theory is used to study structural energetics of Pb vacancy cluster formation on C 60/Pb/Si(111) to explain the unusually fast and error-free transformations between the “Devil's Staircase” (DS) phases on the Pb/Si(111) wetting layer at low temperature (~110K). The formation energies of vacancy clusters are calculated in C 60/Pb/Si(111) as Pb atoms are progressively ejected from the initial dense Pb wetting layer. Vacancy clusters larger than five Pb atoms are found to be stable with seven being the most stable, while vacancy clusters smaller than five are highly unstable, which agrees well with the observed ejection rate ofmore » ~5 Pb atoms per C 60. Furthermore, the high energy cost (~0.8 eV) for the small vacancy clusters to form indicates convincingly that the unusually fast transformation observed experimentally between the DS phases, upon C 60 adsorption at low temperature, cannot be the result of single-atom random walk diffusion but of correlated multi-atom processes.« less

Novel silicon-carbon fullerene-like nanostructures: an Ab initio study on the stability of Si54C6 and Si60C6 clusters.

PubMed

Srinivasan, Aravind; Ray, Asok K

2006-01-01

Silicon fullerene like nanostructures with six carbon atoms on the surface of Si60 cages by substitution, as well as inside the cage at various symmetry orientations have been studied within the generalized gradient approximation to density functional theory. Full geometry optimizations have been performed without any symmetry constraints using the Gaussian 03 suite of programs and the LANL2DZ basis set. Thus, for the silicon atom, the Hay-Wadt pseudopotential with the associated basis set are used for the core electrons and the valence electrons, respectively. For the carbon atom, the Dunning/Huzinaga double zeta basis set is employed. Electronic and geometric properties of the nanostructures are presented and discussed in detail. It was found that optimized silicon-carbon fullerene like nanostructures have increased stability compared to bare Si60 cage and the stability depends on the orientation of carbon atoms, as well as on the nature of bonding between silicon and carbon atoms and also on the carbon-carbon bonding.

Realisation of magnetically and atomically abrupt half-metal/semiconductor interface: Co2FeSi0.5Al0.5/Ge(111)

PubMed Central

Nedelkoski, Zlatko; Kuerbanjiang, Balati; Glover, Stephanie E.; Sanchez, Ana M.; Kepaptsoglou, Demie; Ghasemi, Arsham; Burrows, Christopher W.; Yamada, Shinya; Hamaya, Kohei; Ramasse, Quentin M.; Hasnip, Philip J.; Hase, Thomas; Bell, Gavin R.; Hirohata, Atsufumi; Lazarov, Vlado K.

2016-01-01

Halfmetal-semiconductor interfaces are crucial for hybrid spintronic devices. Atomically sharp interfaces with high spin polarisation are required for efficient spin injection. In this work we show that thin film of half-metallic full Heusler alloy Co2FeSi0.5Al0.5 with uniform thickness and B2 ordering can form structurally abrupt interface with Ge(111). Atomic resolution energy dispersive X-ray spectroscopy reveals that there is a small outdiffusion of Ge into specific atomic planes of the Co2FeSi0.5Al0.5 film, limited to a very narrow 1 nm interface region. First-principles calculations show that this selective outdiffusion along the Fe-Si/Al atomic planes does not change the magnetic moment of the film up to the very interface. Polarized neutron reflectivity, x-ray reflectivity and aberration-corrected electron microscopy confirm that this interface is both magnetically and structurally abrupt. Finally, using first-principles calculations we show that this experimentally realised interface structure, terminated by Co-Ge bonds, preserves the high spin polarization at the Co2FeSi0.5Al0.5/Ge interface, hence can be used as a model to study spin injection from half-metals into semiconductors. PMID:27869132

Combined wet and dry cleaning of SiGe(001)

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

Park, Sang Wook; Kaufman-Osborn, Tobin; Kim, Hyonwoong

Combined wet and dry cleaning via hydrofluoric acid (HF) and atomic hydrogen on Si{sub 0.6}Ge{sub 0.4}(001) surface was studied at the atomic level using ultrahigh vacuum scanning tunneling microscopy (STM), scanning tunneling spectroscopy (STS), and x-ray photoelectron spectroscopy to understand the chemical transformations of the surface. Aqueous HF removes native oxide, but residual carbon and oxygen are still observed on Si{sub 0.6}Ge{sub 0.4}(001) due to hydrocarbon contamination from post HF exposure to ambient. The oxygen contamination can be eliminated by shielding the sample from ambient via covering the sample in the HF cleaning solution until the sample is introduced tomore » the vacuum chamber or by transferring the sample in an inert environment; however, both processes still leave carbon contaminant. Dry in-situ atomic hydrogen cleaning above 330 °C removes the carbon contamination on the surface consistent with a thermally activated atomic hydrogen reaction with surface hydrocarbon. A postdeposition anneal at 550 °C induces formation of an atomically flat and ordered SiGe surface observed by STM. STS verifies that the wet and dry cleaned surface has an unpinned Fermi level with no states between the conduction and valence band edge comparable to sputter cleaned SiGe surfaces.« less

Surface Modification of Poly(ethylene naphthalate) Substrate and Its Effect on SiNx Film Deposition by Atomic Hydrogen Annealing

NASA Astrophysics Data System (ADS)

Heya, Akira; Matsuo, Naoto

2007-07-01

The surface modification of a plastic substrate by atomic hydrogen annealing (AHA) was investigated for flexible displays. In this method, the plastic substrate was exposed to atomic hydrogen generated by cracking hydrogen molecules on heated tungsten wire. Both surface roughness and contact angle of water droplet on poly(ethylene naphthalate) (PEN) substrates were increased by AHA. The surface of a PEN substrate was reduced by atomic hydrogen without optical transmittance degradation. In addition, the properties of a silicon nitride (SiNx) film deposited on a PEN substrate were changed by AHA, and the adhesion between the SiNx film and the PEN substrate was excellent for application to flexible displays.

Nucleation of the diamond phase in aluminium-solid solutions

NASA Technical Reports Server (NTRS)

Hornbogen, E.; Mukhopadhyay, A. K.; Starke, E. A., Jr.

1993-01-01

Precipitation was studied from fcc solid solutions with silicon, germanium, copper and magnesium. Of all these elements only silicon and germanium form diamond cubic (DC) precipitates in fcc Al. Nucleation of the DC structure is enhanced if both types of atom are dissolved in the fcc lattice. This is interpreted as due to atomic size effects in the prenucleation stage. There are two modes of interference of fourth elements with nucleation of the DC phase in Al + Si, Ge. The formation of the DC phase is hardly affected if the atoms (for example, copper) are rejected from the (Si, Ge)-rich clusters. If additional types of atom are attracted by silicon and/or germanium, DC nuclei are replaced by intermetallic compounds (for example Mg2Si).

Atomically Flat Surfaces Developed for Improved Semiconductor Devices

NASA Technical Reports Server (NTRS)

Powell, J. Anthony

2001-01-01

New wide bandgap semiconductor materials are being developed to meet the diverse high temperature, -power, and -frequency demands of the aerospace industry. Two of the most promising emerging materials are silicon carbide (SiC) for high-temperature and high power applications and gallium nitride (GaN) for high-frequency and optical (blue-light-emitting diodes and lasers) applications. This past year Glenn scientists implemented a NASA-patented crystal growth process for producing arrays of device-size mesas whose tops are atomically flat (i.e., step-free). It is expected that these mesas can be used for fabricating SiC and GaN devices with major improvements in performance and lifetime. The promising new SiC and GaN devices are fabricated in thin-crystal films (known as epi films) that are grown on commercial single-crystal SiC wafers. At this time, no commercial GaN wafers exist. Crystal defects, known as screw defects and micropipes, that are present in the commercial SiC wafers propagate into the epi films and degrade the performance and lifetime of subsequently fabricated devices. The new technology isolates the screw defects in a small percentage of small device-size mesas on the surface of commercial SiC wafers. This enables atomically flat surfaces to be grown on the remaining defect-free mesas. We believe that the atomically flat mesas can also be used to grow GaN epi films with a much lower defect density than in the GaN epi films currently being grown. Much improved devices are expected from these improved low-defect epi films. Surface-sensitive SiC devices such as Schottky diodes and field effect transistors should benefit from atomically flat substrates. Also, we believe that the atomically flat SiC surface will be an ideal surface on which to fabricate nanoscale sensors and devices. The process for achieving atomically flat surfaces is illustrated. The surface steps present on the "as-received" commercial SiC wafer is also illustrated. because of the small tilt angle between the crystal "basal" plane and the polished wafer surface. These steps are used in normal SiC epi film growth in a process known as stepflow growth to produce material for device fabrication. In the new process, the first step is to etch an array of mesas on the SiC wafer top surface. Then, epi film growth is carried out in the step flow fashion until all steps have grown themselves out of existence on each defect-free mesa. If the size of the mesas is sufficiently small (about 0.1 by 0.1 mm), then only a small percentage of the mesas will contain an undesired screw defect. Mesas with screw defects supply steps during the growth process, allowing a rough surface with unwanted hillocks to form on the mesa. The improvement in SiC epi surface morphology achievable with the new technology is shown. An atomic force microscope image of a typical SiC commercial epilayer surface is also shown. A similar image of an SiC atomically flat epi surface grown in a Glenn laboratory is given. With the current screw defect density of commercial wafers (about 5000 defects/cm2), the yield of atomically free 0.1 by 0.l mm mesas is expected to be about 90 percent. This is large enough for many types of electronic and optical devices. The implementation of this new technology was recently published in Applied Physics Letters. This work was initially carried out in-house under a Director's Discretionary Fund project and is currently being further developed under the Information Technology Base Program.

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

NASA Astrophysics Data System (ADS)

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

2014-12-01

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

Synthesis and structural property of Si nanosheets connected to Si nanowires using MnCl2/Si powder source

NASA Astrophysics Data System (ADS)

Meng, Erchao; Ueki, Akiko; Meng, Xiang; Suzuki, Hiroaki; Itahara, Hiroshi; Tatsuoka, Hirokazu

2016-08-01

Si nanosheets connected to Si nanowires were synthesized using a MnCl2/Si powder source with an Au catalyst. The synthesis method has benefits in terms of avoiding conventionally used air-sensitive SiH4 or SiCl4. The existence of the Si nanosheets connected to the Si<111> nanowires, like sprouts or leaves with petioles, was observed, and the surface of the nanosheets was Si{111}. The nanosheets were grown in the growth direction of <211> perpendicular to that of the Si nanowires. It was evident from these structural features of the nanosheets that the nanosheets were formed by the twin-plane reentrant-edge mechanism. The feature of the observed lattice fringes, which do not appear for Si bulk crystals, of the Si(111) nanosheets obtained by high resolution transmission electron microscopy was clearly explained due to the extra diffraction spots that arose by the reciprocal lattice streaking effect.

Effects of lithium insertion on thermal conductivity of silicon nanowires

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

Xu, Wen; Institute of High Performance Computing, A*STAR, Singapore, Singapore 138632; Zhang, Gang, E-mail: zhangg@ihpc.a-star.edu.sg

2015-04-27

Recently, silicon nanowires (SiNWs) have been applied as high-performance Li battery anodes, since they can overcome the pulverization and mechanical fracture during lithiation. Although thermal stability is one of the most important parameters that determine safety of Li batteries, thermal conductivity of SiNWs with Li insertion remains unclear. In this letter, using molecular dynamics simulations, we study room temperature thermal conductivity of SiNWs with Li insertion. It is found that compared with the pristine SiNW, there is as much as 60% reduction in thermal conductivity with 10% concentration of inserted Li atoms, while under the same impurity concentration the reductionmore » in thermal conductivity of the mass-disordered SiNW is only 30%. With lattice dynamics calculations and normal mode decomposition, it is revealed that the phonon lifetimes in SiNWs decrease greatly due to strong scattering of phonons by vibrational modes of Li atoms, especially for those high frequency phonons. The observed strong phonon scattering phenomenon in Li-inserted SiNWs is similar to the phonon rattling effect. Our study serves as an exploration of thermal properties of SiNWs as Li battery anodes or weakly coupled with impurity atoms.« less

Effects of lithium insertion on thermal conductivity of silicon nanowires

NASA Astrophysics Data System (ADS)

Xu, Wen; Zhang, Gang; Li, Baowen

2015-04-01

Recently, silicon nanowires (SiNWs) have been applied as high-performance Li battery anodes, since they can overcome the pulverization and mechanical fracture during lithiation. Although thermal stability is one of the most important parameters that determine safety of Li batteries, thermal conductivity of SiNWs with Li insertion remains unclear. In this letter, using molecular dynamics simulations, we study room temperature thermal conductivity of SiNWs with Li insertion. It is found that compared with the pristine SiNW, there is as much as 60% reduction in thermal conductivity with 10% concentration of inserted Li atoms, while under the same impurity concentration the reduction in thermal conductivity of the mass-disordered SiNW is only 30%. With lattice dynamics calculations and normal mode decomposition, it is revealed that the phonon lifetimes in SiNWs decrease greatly due to strong scattering of phonons by vibrational modes of Li atoms, especially for those high frequency phonons. The observed strong phonon scattering phenomenon in Li-inserted SiNWs is similar to the phonon rattling effect. Our study serves as an exploration of thermal properties of SiNWs as Li battery anodes or weakly coupled with impurity atoms.

Atomic hydrogen cleaning of EUV multilayer optics

NASA Astrophysics Data System (ADS)

Graham, Samuel, Jr.; Steinhaus, Charles A.; Clift, W. Miles; Klebanoff, Leonard E.; Bajt, Sasa

2003-06-01

Recent studies have been conducted to investigate the use of atomic hydrogen as an in-situ contamination removal method for EUV optics. In these experiments, a commercial source was used to produce atomic hydrogen by thermal dissociation of molecular hydrogen using a hot filament. Samples for these experiments consisted of silicon wafers coated with sputtered carbon, Mo/Si optics with EUV-induced carbon, and bare Si-capped and Ru-B4C-capped Mo/Si optics. Samples were exposed to an atomic hydrogen source at a distance of 200 - 500 mm downstream and angles between 0-90° with respect to the source. Carbon removal rates and optic oxidation rates were measured using Auger electron spectroscopy depth profiling. In addition, at-wavelength peak reflectance (13.4 nm) was measured using the EUV reflectometer at the Advanced Light Source. Data from these experiments show carbon removal rates up to 20 Ê/hr for sputtered carbon and 40 Ê/hr for EUV deposited carbon at a distance of 200 mm downstream. The cleaning rate was also observed to be a strong function of distance and angular position. Experiments have also shown that the carbon etch rate can be increased by a factor of 4 by channeling atomic hydrogen through quartz tubes in order to direct the atomic hydrogen to the optic surface. Atomic hydrogen exposures of bare optic samples show a small risk in reflectivity degradation after extended periods. Extended exposures (up to 20 hours) of bare Si-capped Mo/Si optics show a 1.2% loss (absolute) in reflectivity while the Ru-B4C-capped Mo/Si optics show a loss on the order of 0.5%. In order to investigate the source of this reflectivity degradation, optic samples were exposed to atomic deuterium and analyzed using low energy ion scattering direct recoil spectroscopy to determine any reactions of the hydrogen with the multilayer stack. Overall, the results show that the risk of over-etching with atomic hydrogen is much less than previous studies using RF discharge cleaning while providing cleaning rates suitable for EUV lithography operations.

Atomic hydrogen cleaning of EUV multilayer optics

NASA Astrophysics Data System (ADS)

Graham, Samuel, Jr.; Steinhaus, Charles A.; Clift, W. Miles; Klebanoff, Leonard E.; Bajt, Sasa

2003-06-01

Recent studies have been conducted to investigate the use of atomic hydrogen as an in-situ contamination removal method for EUV optics. In these experiments, a commercial source was used to produce atomic hydrogen by thermal dissociation of molecular hydrogen using a hot filament. Samples for these experiments consisted of silicon wafers coated with sputtered carbon, Mo/Si optics with EUV-induced carbon, and bare Si-capped and Ru-B4C-capped Mo/Si optics. Samples were exposed to an atomic hydrogen source at a distance of 200 - 500 mm downstream and angles between 0-90° with respect to the source. Carbon removal rates and optic oxidation rates were measured using Auger electron spectroscopy depth profiling. In addition, at-wavelength peak reflectance (13.4 nm) was measured using the EUV reflectometer at the Advanced Light Source. Data from these experiments show carbon removal rates up to 20 Å/hr for sputtered carbon and 40 Å/hr for EUV deposited carbon at a distance of 200 mm downstream. The cleaning rate was also observed to be a strong function of distance and angular position. Experiments have also shown that the carbon etch rate can be increased by a factor of 4 by channeling atomic hydrogen through quartz tubes in order to direct the atomic hydrogen to the optic surface. Atomic hydrogen exposures of bare optic samples show a small risk in reflectivity degradation after extended periods. Extended exposures (up to 20 hours) of bare Si-capped Mo/Si optics show a 1.2% loss (absolute) in reflectivity while the Ru-B4C-capped Mo/Si optics show a loss on the order of 0.5%. In order to investigate the source of this reflectivity degradation, optic samples were exposed to atomic deuterium and analyzed using low energy ion scattering direct recoil spectroscopy to determine any reactions of the hydrogen with the multilayer stack. Overall, the results show that the risk of over-etching with atomic hydrogen is much less than previous studies using RF discharge cleaning while providing cleaning rates suitable for EUV lithography operations.

Dopant distributions in n-MOSFET structure observed by atom probe tomography.

PubMed

Inoue, K; Yano, F; Nishida, A; Takamizawa, H; Tsunomura, T; Nagai, Y; Hasegawa, M

2009-11-01

The dopant distributions in an n-type metal-oxide-semiconductor field effect transistor (MOSFET) structure were analyzed by atom probe tomography. The dopant distributions of As, P, and B atoms in a MOSFET structure (gate, gate oxide, channel, source/drain extension, and halo) were obtained. P atoms were segregated at the interface between the poly-Si gate and the gate oxide, and on the grain boundaries of the poly-Si gate, which had an elongated grain structure along the gate height direction. The concentration of B atoms was enriched near the edge of the source/drain extension where the As atoms were implanted.

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

PubMed

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

2009-04-30

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

Thermal decomposition of silane to form hydrogenated amorphous Si

DOEpatents

Strongin, M.; Ghosh, A.K.; Wiesmann, H.J.; Rock, E.B.; Lutz, H.A. III

Hydrogenated amorphous silicon is produced by thermally decomposing silane (SiH/sub 4/) or other gases comprising H and Si, at elevated temperatures of about 1700 to 2300/sup 0/C, in a vacuum of about 10/sup -8/ to 10/sup -4/ torr. A gaseous mixture is formed of atomic hydrogen and atomic silicon. The gaseous mixture is deposited onto a substrate to form hydrogenated amorphous silicon.

Effective atomic numbers and electron densities of bioactive glasses for photon interaction

NASA Astrophysics Data System (ADS)

Shantappa, Anil; Hanagodimath, S. M.

2015-08-01

This work was carried out to study the nature of mass attenuation coefficient of bioactive glasses for gamma rays. Bioactive glasses are a group of synthetic silica-based bioactive materials with unique bone bonding properties. In the present study, we have calculated the effective atomic number, electron density for photon interaction of some selected bioactive glasses viz., SiO2-Na2O, SiO2-Na2O-CaO and SiO2-Na2O-P2O5 in the energy range 1 keV to 100 MeV. We have also computed the single valued effective atomic number by using XMuDat program. It is observed that variation in effective atomic number (ZPI, eff) depends also upon the weight fractions of selected bioactive glasses and range of atomic numbers of the elements. The results shown here on effective atomic number, electron density will be more useful in the medical dosimetry for the calculation of absorbed dose and dose rate.

Resolving mass spectral overlaps in atom probe tomography by isotopic substitutions - case of TiSi15N.

PubMed

Engberg, David L J; Johnson, Lars J S; Jensen, Jens; Thuvander, Mattias; Hultman, Lars

2018-01-01

Mass spectral overlaps in atom probe tomography (APT) analyses of complex compounds typically limit the identification of elements and microstructural analysis of a material. This study concerns the TiSiN system, chosen because of severe mass-to-charge-state ratio overlaps of the 14 N + and 28 Si 2+ peaks as well as the 14 N 2 + and 28 Si + peaks. By substituting 14 N with 15 N, mass spectrum peaks generated by ions composed of one or more N atoms will be shifted toward higher mass-to-charge-state ratios, thereby enabling the separation of N from the predominant Si isotope. We thus resolve thermodynamically driven Si segregation on the nanometer scale in cubic phase Ti 1- x Si x 15 N thin films for Si contents 0.08 ≤ x ≤ 0.19 by APT, as corroborated by transmission electron microscopy. The APT analysis yields a composition determination that is in good agreement with energy dispersive X-ray spectroscopy and elastic recoil detection analyses. Additionally, a method for determining good voxel sizes for visualizing small-scale fluctuations is presented and demonstrated for the TiSiN system. Copyright © 2017 Elsevier B.V. All rights reserved.

Bonding reactivity descriptor from conceptual density functional theory and its applications to elucidate bonding formation

NASA Astrophysics Data System (ADS)

Zhou, Pan-Pan; Liu, Shubin; Ayers, Paul W.; Zhang, Rui-Qin

2017-10-01

Condensed-to-atom Fukui functions which reflect the atomic reactivity like the tendency susceptible to either nucleophilic or electrophilic attack demonstrate the bonding trend of an atom in a molecule. Accordingly, Fukui functions based concepts, that is, bonding reactivity descriptors which reveal the bonding properties of molecules in the reaction were put forward and then applied to pericyclic and cluster reactions to confirm their effectiveness and reliability. In terms of the results from the bonding descriptors, a covalent bond can readily be predicted between two atoms with large Fukui functions (i.e., one governs nucleophilic attack while the other one governs electrophilic attack, or both of them govern radical attacks) for pericyclic reactions. For SinOm clusters' reactions, the clusters with a low O atom ratio readily form a bond between two Si atoms with big values of their Fukui functions in which they respectively govern nucleophilic and electrophilic attacks or both govern radical attacks. Also, our results from bonding descriptors show that Si—Si bonds can be formed via the radical mechanism between two Si atoms, and formations of Si—O and O—O bonds are possible when the O content is high. These results conform with experimental findings and can help experimentalists design appropriate clusters to synthesize Si nanowires with high yields. The approach established in this work could be generalized and applied to study reactivity properties for other systems.

The role of phase separation for self-organized surface pattern formation by ion beam erosion and metal atom co-deposition

NASA Astrophysics Data System (ADS)

Hofsäss, H.; Zhang, K.; Pape, A.; Bobes, O.; Brötzmann, M.

2013-05-01

We investigate the ripple pattern formation on Si surfaces at room temperature during normal incidence ion beam erosion under simultaneous deposition of different metallic co-deposited surfactant atoms. The co-deposition of small amounts of metallic atoms, in particular Fe and Mo, is known to have a tremendous impact on the evolution of nanoscale surface patterns on Si. In previous work on ion erosion of Si during co-deposition of Fe atoms, we proposed that chemical interactions between Fe and Si atoms of the steady-state mixed Fe x Si surface layer formed during ion beam erosion is a dominant driving force for self-organized pattern formation. In particular, we provided experimental evidence for the formation of amorphous iron disilicide. To confirm and generalize such chemical effects on the pattern formation, in particular the tendency for phase separation, we have now irradiated Si surfaces with normal incidence 5 keV Xe ions under simultaneous gracing incidence co-deposition of Fe, Ni, Cu, Mo, W, Pt, and Au surfactant atoms. The selected metals in the two groups (Fe, Ni, Cu) and (W, Pt, Au) are very similar regarding their collision cascade behavior, but strongly differ regarding their tendency to silicide formation. We find pronounced ripple pattern formation only for those co deposited metals (Fe, Mo, Ni, W, and Pt), which are prone to the formation of mono and disilicides. In contrast, for Cu and Au co-deposition the surface remains very flat, even after irradiation at high ion fluence. Because of the very different behavior of Cu compared to Fe, Ni and Au compared to W, Pt, phase separation toward amorphous metal silicide phases is seen as the relevant process for the pattern formation on Si in the case of Fe, Mo, Ni, W, and Pt co-deposition.

First principles study of crystal Si-doped Ge2Sb2Te5

NASA Astrophysics Data System (ADS)

Yan, Beibei; Yang, Fei; Chen, Tian; Wang, Minglei; Chang, Hong; Ke, Daoming; Dai, Yuehua

2017-02-01

Ge2Sb2Te5 (GST) and Si-doped GST with hexagonal structure were investigated by means of First-principles calcucations. We performed many kinds of doping types and studied the electronic properties of Si-doped GST with various Si concentrations. The theoretical calculations show that the lowest formation energy appeared when Si atoms substitute the Sb atoms (SiSb). With the increasing of Si concentrations from 10% to 30%, the impurity states arise around the Fermi level and the band gap of the SiSb structure broadens. Meanwhile, the doping supercell has the most favorable structure when the doping concentration keeps in 20%. The Si-doped GST exhibits p-type metallic characteristics more distinctly owing to the Fermi level moves toward the valence band. The Te p, d-orbitals electrons have greater impact on electronic properties than that of Te s-orbitals.

Double-walled silicon nanotubes: an ab initio investigation

NASA Astrophysics Data System (ADS)

Lima, Matheus P.

2018-02-01

The synthesis of silicon nanotubes realized in the last decade demonstrates multi-walled tubular structures consisting of Si atoms in {{sp}}2 and the {{sp}}3 hybridizations. However, most of the theoretical models were elaborated taking as the starting point {{sp}}2 structures analogous to carbon nanotubes. These structures are unfavorable due to the natural tendency of the Si atoms to undergo {{sp}}3. In this work, through ab initio simulations based on density functional theory, we investigated double-walled silicon nanotubes proposing layered tubes possessing most of the Si atoms in an {{sp}}3 hybridization, and with few {{sp}}2 atoms localized at the outer wall. The lowest-energy structures have metallic behavior. Furthermore, the possibility to tune the band structure with the application of a strain was demonstrated, inducing a metal-semiconductor transition. Thus, the behavior of silicon nanotubes differs significantly from carbon nanotubes, and the main source of the differences is the distortions in the lattice associated with the tendency of Si to make four chemical bonds.

The Light-Induced Field-Effect Solar Cell Concept - Perovskite Nanoparticle Coating Introduces Polarization Enhancing Silicon Cell Efficiency.

PubMed

Wang, Yusheng; Xia, Zhouhui; Liu, Lijia; Xu, Weidong; Yuan, Zhongcheng; Zhang, Yupeng; Sirringhaus, Henning; Lifshitz, Yeshayahu; Lee, Shui-Tong; Bao, Qiaoliang; Sun, Baoquan

2017-05-01

Solar cell generates electrical energy from light one via pulling excited carrier away under built-in asymmetry. Doped semiconductor with antireflection layer is general strategy to achieve this including crystalline silicon (c-Si) solar cell. However, loss of extra energy beyond band gap and light reflection in particular wavelength range is known to hinder the efficiency of c-Si cell. Here, it is found that part of short wavelength sunlight can be converted into polarization electrical field, which strengthens asymmetry in organic-c-Si heterojunction solar cell through molecule alignment process. The light harvested by organometal trihalide perovskite nanoparticles (NPs) induces molecular alignment on a conducting polymer, which generates positive electrical surface field. Furthermore, a "field-effect solar cell" is successfully developed and implemented by combining perovskite NPs with organic/c-Si heterojunction associating with light-induced molecule alignment, which achieves an efficiency of 14.3%. In comparison, the device with the analogous structure without perovskite NPs only exhibits an efficiency of 12.7%. This finding provides a novel concept to design solar cell by sacrificing part of sunlight to provide "extra" asymmetrical field continuously as to drive photogenerated carrier toward respective contacts under direct sunlight. Moreover, it also points out a method to combine promising perovskite material with c-Si solar cell. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Self-learning kinetic Monte Carlo simulations of diffusion in ferromagnetic α-Fe-Si alloys

NASA Astrophysics Data System (ADS)

Nandipati, Giridhar; Jiang, Xiujuan; Vemuri, Rama S.; Mathaudhu, Suveen; Rohatgi, Aashish

2018-01-01

Diffusion of Si atom and vacancy in the A2-phase of α-Fe-Si alloys in the ferromagnetic state, with and without magnetic order and in various temperature ranges, are studied using AKSOME, an on-lattice self-learning KMC code. Diffusion of the Si atom and the vacancy are studied in the dilute limit and up to 12 at.% Si, respectively, in the temperature range 350-700 K. Local Si neighborhood dependent activation energies for vacancy hops were calculated on-the-fly using a broken-bond model based on pairwise interaction. The migration barrier and prefactor for the Si diffusion in the dilute limit were obtained and found to agree with published data within the limits of uncertainty. Simulations results show that the prefactor and the migration barrier for the Si diffusion are approximately an order of magnitude higher, and a tenth of an electron-volt higher, respectively, in the magnetic disordered state than in the fully ordered state. However, the net result is that magnetic disorder does not have a significant effect on Si diffusivity within the range of parameters studied in this work. Nevertheless, with increasing temperature, the magnetic disorder increases and its effect on the Si diffusivity also increases. In the case of vacancy diffusion, with increasing Si concentration, its diffusion prefactor decreases while the migration barrier more or less remained constant and the effect of magnetic disorder increases with Si concentration. Important vacancy-Si/Fe atom exchange processes and their activation barriers were identified, and the effect of energetics on ordered phase formation in Fe-Si alloys are discussed.

NO Chemisorption on Cu/SSZ-13: a Comparative Study from Infrared Spectroscopy and DFT Calculations

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

Zhang, Renqin; McEwen, Jean-Sabin; Kollar, Marton

The locations and energies of Cu ions in a Cu/SSZ-13 zeolite catalyst were investigated by density functional theory (DFT) calculations. For 'naked' Cu2+ ions (i.e., Cu2+ ions with no ligands in their coordination spheres other than zeolite lattice oxygen atoms), the more energetically favorable sites are within a 6-membered ring. However, with the presence of various adsorbates, the energy difference between 6- and 8-membered ring locations greatly diminishes. Specifically, Cu2+ ions are substantially stabilized by -OH ligands (as [CuII(OH)]+), making the extra-framework sites in an 8-membered ring energetically more favorable than 6-membered ring sites. Under fully dehydrated high vacuum conditionsmore » with different Si/Al and Cu/Al ratios, three chemisorbed NO species coexist upon exposure of NO to Cu/SSZ-13: NO+, Cu2+-NO and Cu+-NO. The relative signal intensities for these bands vary greatly with Si/Al ratios. The vibrational frequency of chemisorbed NO was found to be very sensitive to the location of Cu2+ ions. On the one hand, with the aid from DFT calculations, the nature for these vibrations can be assigned in detail. On the other hand, the relative intensities for various Cu2+-NO species provide a good measure of the nature of Cu2+ ions as functions of Si/Al and Cu/Al ratios and the presence of humidity. These new findings cast doubt on the generally accepted proposal that only Cu2+ ions located in 6-membered rings are catalytically active for NH3-SCR.« less

A Novel Intrinsic Interface State Controlled by Atomic Stacking Sequence at Interfaces of SiC/SiO2.

PubMed

Matsushita, Yu-Ichiro; Oshiyama, Atsushi

2017-10-11

On the basis of ab initio total-energy electronic-structure calculations, we find that electron states localized at the SiC/SiO 2 interface emerge in the energy region between 0.3 eV below and 1.2 eV above the bulk conduction-band minimum (CBM) of SiC, being sensitive to the sequence of atomic bilayers in SiC near the interface. These new interface states unrecognized in the past are due to the peculiar characteristics of the CBM states that are distributed along the crystallographic channels. We also find that the electron doping modifies the energetics among the different stacking structures. Implication for performance of electron devices fabricated on different SiC surfaces is discussed.

Nonisovalent Si-III-V and Si-II-VI alloys: Covalent, ionic, and mixed phases

NASA Astrophysics Data System (ADS)

Kang, Joongoo; Park, Ji-Sang; Stradins, Pauls; Wei, Su-Huai

2017-07-01

Nonequilibrium growth of Si-III-V or Si-II-VI alloys is a promising approach to obtaining optically more active Si-based materials. We propose a new class of nonisovalent S i2AlP (or S i2ZnS ) alloys in which the Al-P (or Zn-S) atomic chains are as densely packed as possible in the host Si matrix. As a hybrid of the lattice-matched parent phases, S i2AlP (or S i2ZnS ) provides an ideal material system with tunable local chemical orders around Si atoms within the same composition and structural motif. Here, using first-principles hybrid functional calculations, we discuss how the local chemical orders affect the electronic and optical properties of the nonisovalent alloys.

Surface Passivation in Empirical Tight Binding

NASA Astrophysics Data System (ADS)

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.

Silicene on Ag(1 1 1): Geometric and electronic structures of a new honeycomb material of Si

NASA Astrophysics Data System (ADS)

Takagi, Noriaki; Lin, Chun-Liang; Kawahara, Kazuaki; Minamitani, Emi; Tsukahara, Noriyuki; Kawai, Maki; Arafune, Ryuichi

2015-02-01

Silicene, a two-dimensional honeycomb sheet consisting of Si atoms, has attracted much attention as a new low-dimensional material because it gains various fascinating characteristics originating from the combination of Dirac fermion features with spin-orbit coupling. The novel properties such as the quantum spin Hall effect and the compatibility with the current Si device technologies have fueled competition to realize the silicene. This review article focuses on the geometric and electronic structures of silicene grown on Ag(1 1 1) investigated by scanning tunneling microcopy (STM), low energy electron diffraction (LEED) and density functional theory (DFT) calculations. The silicene on Ag(1 1 1) takes locally-buckled structure in which the Si atoms are displaced perpendicularly to the basal plane. As a result, several superstructures such as 4 × 4,√{ 13 } ×√{ 13 } R 13.9 °, 4 /√{ 3 } × 4 /√{ 3 } , and etc. emerge. The atomic arrangement of the 4 × 4 silicene has been determined by STM, DFT calculations and LEED dynamical analysis, while the other superstructures remain to be fully-resolved. In the 4 × 4 silicene, Si atoms are arranged to form a buckled honeycomb structure where six Si atoms of 18 Si atoms in the unit cell are displaced vertically. The displacements lead to the vertical shift of the substrate Ag atoms, indicating the non-negligible coupling at the interface between the silicene layer and the substrate. The interface coupling significantly modifies the electronic structure of the 4 × 4 silicene. No Landau level sequences were observed by scanning tunneling spectroscopy (STS) with magnetic fields applied perpendicularly to the sample surface. The DFT calculations showed that the π and π∗ bands derived from the Si 3pz are hybridized with the Ag electronic states, leading to the drastic modification in the band structure and then the absence of Dirac fermion features together with the two-dimensionality in the electronic states. These findings demonstrate that the strong coupling at the interface causes the symmetry breaking for the 4 × 4 silicene and as a result the disappearance of Dirac fermion features. The geometric and electronic structures of other superstructures are also discussed.

On the clathrate form of elemental silicon, Si 136: preparation and characterisation of Na xSi 136 ( x→0)

NASA Astrophysics Data System (ADS)

Ammar, Abdelaziz; Cros, Christian; Pouchard, Michel; Jaussaud, Nicolas; Bassat, Jean-Marc; Villeneuve, Gérard; Duttine, Mathieu; Ménétrier, Michel; Reny, Edouard

2004-05-01

The clathrate form of silicon, Si 136 (otherwise known as Si 34), having a residual sodium content as low as 35 ppm (i.e., x˜0.0058 in Na xSi 136), has been prepared by thermal decomposition of NaSi under high vacuum, followed by several other treatments under vacuum, and completed by repeated reactions with iodine. The residual amount of sodium has been determined by a combination of analytic and spectroscopic methods involving XRD, electron probe microanalysis, atomic absorption, NMR and EPR. This latter technique proved to be very appropriate to the characterisation of very diluted sodium atoms in such clathrate structure and to the quantitative determination of its residual concentration.

Li15Al3Si6 (Li14.6Al3.4Si6), a compound displaying a heterographite-like anionic framework.

PubMed

Spina, Laurent; Tillard, Monique; Belin, Claude

2003-02-01

The title compound, lithium aluminium silicide (15/3/6), crystallizes in the hexagonal centrosymmetric space group P6(3)/m. The three-dimensional structure of this ternary compound may be depicted as two interpenetrating lattices, namely a graphite-like Li(3)Al(3)Si(6) layer and a distorted diamond-like lithium lattice. As is commonly found for LiAl alloys, the Li and Al atoms are found to share some crystallographic sites. The diamond-like lattice is built up of Li cations, and the graphite-like anionic layer is composed of Si, Al and Li atoms in which Si and Al are covalently bonded [Si-Al = 2.4672 (4) A].

The crystal structure of the interrupted framework silicate K{sub 9.6}Ca{sub 1.2}Si{sub 12}O{sub 30} determined from laboratory X-ray diffraction data

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

Kahlenberg, V.; Kaindl, R.; Christian-Doppler-Laboratory for Advanced Hard Coatings at the Institute of Mineralogy and Petrography, University of Innsbruck, Innrain 52, A-6020 Innsbruck

2006-07-15

The crystal structure of a potassium calcium silicate with composition K{sub 9.6}Ca{sub 1.2}Si{sub 12}O{sub 30} (or K{sub 8}CaSi{sub 10}O{sub 25}) has been solved by direct methods aided by distance least squares optimization from laboratory X-ray powder diffraction data. The trigonal compound adopts the non-centrosymmetric space group R3c with the following basic crystallographic data: a=11.13623(5)A, c=21.9890(2)A, V=2361.63(2)A{sup 3}, Z=3, D{sub calc}=2.617gcm{sup -3}. The crystal structure can be classified as an interrupted framework with exclusively Q{sup 3}-units. It can be thought of as being built from layers parallel to (001) containing isolated six-membered tetrahedral rings in UDUDUD conformation. Corner sharing of tetrahedramore » belonging to adjacent sheets results in a tetrahedral framework. The framework density of the structure is 15.2 T-atoms/1000A{sup 3}. The coordination sequences are identical for both silicon atoms in the asymmetric unit: 3-6-11-20-32-46-60-80-102-122. The vertex symbols for the two tetrahedral centers are 10{sub 2}.10{sub 2}.6{sub 1}. Topologically, the structure can be described as an Archimedean three-dimensional 3-connected net. It can be derived from the diamond or cristobalite net by removing 20% of the knots. Charge compensation in the structure is achieved by the incorporation of mono- and divalent M-cations (M: K, Ca). These extra-framework ions are coordinated by six to nine oxygen ligands. Ca/K distributions for the five symmetrically independent M-sites were obtained from a combination of bond distance considerations, site occupancy refinements and the bulk chemical composition. The structural characterization is completed by a detailed Raman spectroscopic study. Furthermore, possible implications of the structural chemistry of interrupted framework silicates for the field of silicate glass research are addressed.« less

Defect-Induced Luminescence Quenching vs. Charge Carrier Generation of Phosphorus Incorporated in Silicon Nanocrystals as Function of Size.

PubMed

Hiller, Daniel; López-Vidrier, Julian; Gutsch, Sebastian; Zacharias, Margit; Nomoto, Keita; König, Dirk

2017-04-13

Phosphorus doping of silicon nanostructures is a non-trivial task due to problems with confinement, self-purification and statistics of small numbers. Although P-atoms incorporated in Si nanostructures influence their optical and electrical properties, the existence of free majority carriers, as required to control electronic properties, is controversial. Here, we correlate structural, optical and electrical results of size-controlled, P-incorporating Si nanocrystals with simulation data to address the role of interstitial and substitutional P-atoms. Whereas atom probe tomography proves that P-incorporation scales with nanocrystal size, luminescence spectra indicate that even nanocrystals with several P-atoms still emit light. Current-voltage measurements demonstrate that majority carriers must be generated by field emission to overcome the P-ionization energies of 110-260 meV. In absence of electrical fields at room temperature, no significant free carrier densities are present, which disproves the concept of luminescence quenching via Auger recombination. Instead, we propose non-radiative recombination via interstitial-P induced states as quenching mechanism. Since only substitutional-P provides occupied states near the Si conduction band, we use the electrically measured carrier density to derive formation energies of ~400 meV for P-atoms on Si nanocrystal lattice sites. Based on these results we conclude that ultrasmall Si nanovolumes cannot be efficiently P-doped.

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

Alexandrova, Anastassia N.; Nayhouse, Michael J.; Huynh, Mioy T.

CAl₄²-/- (D₄h, ¹A₁g) is is a cluster ion that has been established to be planar, aromatic, and contain a tetracoordinate planar C atom. Valence isoelectronic substitution of C with Si and Ge in this cluster leads to a radical change of structure toward distorted pentagonal species. We find that this structural change goes together with the cluster acquiring partial covalency of bonding between Si/Ge and Al₄, facilitated by hybridization of the atomic orbitals (AOs). Counter intuitively, for the AAl₄²-/- (A = C, Si, Ge) clusters, hybridization in the dopant atom is strengthened from C, to Si, and to Ge, evenmore » though typically AOs are more likely to hybridize if they are closer in energy (i.e. in earlier elements in the Periodic Table). The trend is explained by the better overlap of the hybrids of the heavier dopants with the orbitals of Al₄. From the thus understood trend, it is inferred that covalency in such clusters can be switched off, by varying the relative sizes of the AOs of the main element and the dopant. Using this mechanism, we then successfully killed covalency in Si, and predicted a new aromatic cluster ion containing a tetracoordinate square planar Si, SiIn₄²-/-.« less

SiO2 decoration dramatically enhanced the stability of PtRu electrocatalysts with undetectable deterioration in fuel cell performance.

PubMed

Yu, Xinxin; Xu, Zejun; Yang, Zehui; Xu, Sen; Zhang, Quan; Ling, Ying; Zhang, Yunfeng; Cai, Weiwei

2018-06-15

Prevention of Ru dissolution is essential for steady CO tolerance of anodic electrocatalysts in direct methanol fuel cells. Here, we demonstrate a facile way to stabilize Ru atoms by decorating commercial CB/PtRu with SiO 2 , which shows a six-fold higher stability and similar activity toward a methanol oxidation reaction leading to no discernible degradation in fuel cell performance compared to commercial CB/PtRu electrocatalysts. The higher stability and stable CO tolerance of SiO 2 -decorated electrocatalysts originate from the SiO 2 coating, since Ru atoms are partially ionized during SiO 2 decorating, resulting in difficulties in dissolution; while, in the case of commercial CB/PtRu, the dissolved Ru offers active sites for Pt coalescences and CO species resulting in the rapid decay of the electrochemical surface area and fuel cell performance. To the best of our knowledge, this is the first study about the stabilization of Ru atoms by SiO 2 . The highest stability is obtained for a PtRu electrocatalyst with negligible effect on the electrochemical properties.

Electronic and thermoelectric properties of atomically thin C₃Si₃/C and C₃Ge₃/C superlattices.

PubMed

Ali, Muhammad; Pi, Xiaodong; Liu, Yong; Yang, Deren

2017-12-01

The nanostructuring of graphene into superlattices offers the possibility of tuning both the electronic and thermal properties of graphene. Using classical and quantum mechanical calculations, we have investigated the electronic and thermoelectric properties of the atomically thin superlattice of C3Si3/C (C3Ge3/C) formed by the incorporation of Si (Ge) atoms into graphene. The bandgap and phonon thermal conductivity of C3Si3/C (C3Ge3/C) are 0.54 (0.51) eV and 15.48 (12.64) Wm-1K-1, respectively, while the carrier mobility of C3Si3/C (C3Ge3/C) is 1.285 x 105 (1.311 x 105) cm2V-1s-1 at 300 K. The thermoelectric figure of merit for C3Si3/C (C3Ge3/C) can be optimized via the tuning of carrier concentration to obtain the prominent ZT value of 1.95 (2.72). © 2017 IOP Publishing Ltd.

SiO2 decoration dramatically enhanced the stability of PtRu electrocatalysts with undetectable deterioration in fuel cell performance

NASA Astrophysics Data System (ADS)

Yu, Xinxin; Xu, Zejun; Yang, Zehui; Xu, Sen; Zhang, Quan; Ling, Ying; Zhang, Yunfeng; Cai, Weiwei

2018-06-01

Prevention of Ru dissolution is essential for steady CO tolerance of anodic electrocatalysts in direct methanol fuel cells. Here, we demonstrate a facile way to stabilize Ru atoms by decorating commercial CB/PtRu with SiO2, which shows a six-fold higher stability and similar activity toward a methanol oxidation reaction leading to no discernible degradation in fuel cell performance compared to commercial CB/PtRu electrocatalysts. The higher stability and stable CO tolerance of SiO2-decorated electrocatalysts originate from the SiO2 coating, since Ru atoms are partially ionized during SiO2 decorating, resulting in difficulties in dissolution; while, in the case of commercial CB/PtRu, the dissolved Ru offers active sites for Pt coalescences and CO species resulting in the rapid decay of the electrochemical surface area and fuel cell performance. To the best of our knowledge, this is the first study about the stabilization of Ru atoms by SiO2. The highest stability is obtained for a PtRu electrocatalyst with negligible effect on the electrochemical properties.

Interdiffusion in nanometer-scale multilayers investigated by in situ low-angle x-ray diffraction

NASA Astrophysics Data System (ADS)

Wang, Wei-Hua; Bai, Hai Yang; Zhang, Ming; Zhao, J. H.; Zhang, X. Y.; Wang, W. K.

1999-04-01

An in situ low-angle x-ray diffraction technique is used to investigate interdiffusion phenomena in various metal-metal and metal-amorphous Si nanometer-scale compositionally modulated multilayers (ML's). The temperature-dependent interdiffusivities are obtained by accurately monitoring the decay of the first-order modulation peak as a function of annealing time. Activation enthalpies and preexponential factors for the interdiffusion in the Fe-Ti, Ag-Bi, Fe-Mo, Mo-Si, Ni-Si, Nb-Si, and Ag-Si ML's are determined. Activation enthalpies and preexponential factors for the interdiffusion in the ML's are very small compared with that in amorphous alloys and crystalline solids. The relation between the atomic-size difference and interdiffusion in the ML's are investigated. The observed interdiffusion characteristics are compared with that in amorphous alloys and crystalline α-Zr, α-Ti, and Si. The experimental results suggest that a collective atomic-jumping mechanism govern the interdiffusion in the ML's, the collective proposal involving 8-15 atoms moving between extended nonequilibrium defects by thermal activation. The role of the interdiffusion in the solid-state reaction in the ML's is also discussed.

Kinetics of Semiconductor Surface Chemistry: Silicon Atomic Layer Processing

DTIC Science & Technology

1993-05-01

H20 --> Si-OH + HCI; and (B) Si-OH + SiCl4 -- > Si-O-SiCl 3 + HC1. We examined reaction (A) for SiO 2 growth on Si(111)7x7 and porous silicon and... SiCl4 > Si-O-SiCl3 + HCI Repeat... • Reaction (A) and (B) are self-limiting * Expect excellent conformality Si-Cl + H20 ->Si-OH + HC1 SiCl2 LITD

Quasi free-standing epitaxial graphene fabrication on 3C-SiC/Si(111)

NASA Astrophysics Data System (ADS)

Amjadipour, Mojtaba; Tadich, Anton; Boeckl, John J.; Lipton-Duffin, Josh; MacLeod, Jennifer; Iacopi, Francesca; Motta, Nunzio

2018-04-01

Growing graphene on SiC thin films on Si is a cheaper alternative to the growth on bulk SiC, and for this reason it has been recently intensively investigated. Here we study the effect of hydrogen intercalation on epitaxial graphene obtained by high temperature annealing on 3C-SiC/Si(111) in ultra-high vacuum. By using a combination of core-level photoelectron spectroscopy, low energy electron diffraction, and near-edge x-ray absorption fine structure (NEXAFS) we find that hydrogen saturates the Si atoms at the topmost layer of the substrate, leading to free-standing graphene on 3C-SiC/Si(111). The intercalated hydrogen fully desorbs after heating the sample at 850 °C and the buffer layer appears again, similar to what has been reported for bulk SiC. However, the NEXAFS analysis sheds new light on the effect of hydrogen intercalation, showing an improvement of graphene’s flatness after annealing in atomic H at 600 °C. These results provide new insight into free-standing graphene fabrication on SiC/Si thin films.

Synthesis, structures, and solution dynamics of tetrasubstituted nine-atom germanium deltahedral clusters.

PubMed

Li, Feng; Sevov, Slavi C

2014-08-27

Reported are the rational synthesis, structures, and solution dynamics of three tetrasubstituted and neutral Ge9-based deltahedral clusters [Ge9R3R'](0), where R = Si(SiMe3)3 and R' = Et (1), Sn(n)Bu3 (2), or Tl (3). The first step of the synthesis is a reaction of an acetonitrile suspension of the intermetallic precursor compound K4Ge9 with {Si(SiMe3)3}Cl which produces the trisubstituted monoanions [Ge9{Si(SiMe3)3}](-). A benzene suspension of the latter is then reacted with Sn(n)Bu3Cl or TlCp to produce 2 and 3, respectively, while the same acetonitrile solution is reacted with EtBr in order to produce 1. All three structures can be viewed as tricapped trigonal prisms of Ge9 with the three "hypersilyl" substituents, Si(SiMe3)3, exo-bonded to the capping atoms. The fourth substituent in 1, the ethyl group, is exo-bonded to one of the six available Ge atoms with the Ge-C bond positioned radially to the Ge9 core. In the case of 2, on the other hand, the tin fragment is found above one of the triangular bases of the prism interacting with one or more Ge atoms in three crystallographically different molecules in the structure. Lastly, the Tl atom in the structure of 3 is found capping a pseudosquare face between two hypersilyl substituents. NMR spectroscopy indicates that all three compounds are dynamic at room temperature. Variable-temperature studies suggest that the process in 1 and 2 is intramolecular while the process in 3 involves dissociation of the Tl(+) ion from the molecule followed by association at the same or another equivalent pseudosquare face of the molecule. Thus, the latter compound may be considered to a large extent to be ionic as it is made of a thallium cation and a trisubstituted cluster anion.

Cooperative effect of silicon and other alloying elements on creep resistance of titanium alloys: insight from first-principles calculations

PubMed Central

Li, Yang; Chen, Yue; Liu, Jian-Rong; Hu, Qing-Miao; Yang, Rui

2016-01-01

Creep resistance is one of the key properties of titanium (Ti) alloys for high temperature applications such as in aero engines and gas turbines. It has been widely recognized that moderate addition of Si, especially when added together with some other elements (X), e.g., Mo, significantly improves the creep resistance of Ti alloys. To provide some fundamental understandings on such a cooperative effect, the interactions between Si and X in both hexagonal close-packed α and body-centered cubic β phases are systematically investigated by using a first-principles method. We show that the transition metal (TM) atoms with the number of d electrons (Nd) from 3 to 7 are attractive to Si in α phase whereas those with Nd > 8 and simple metal (SM) alloying atoms are repulsive to Si. All the alloying atoms repel Si in the β phase except for the ones with fewer d electrons than Ti. The electronic structure origin underlying the Si-X interaction is discussed based on the calculated electronic density of states and Bader charge. Our calculations suggest that the beneficial X-Si cooperative effect on the creep resistance is attributable to the strong X-Si attraction. PMID:27466045

Universal behavior of surface-dangling bonds in hydrogen-terminated Si, Ge, and Si/Ge nanowires.

NASA Astrophysics Data System (ADS)

Nunes, Ricardo; Kagimura, Ricardo; Chacham, Hélio

2007-03-01

We report an ab initio study of the electronic properties of surface dangling bond (SDB) states in hydrogen-terminated Si, Ge, and Si/Ge nanowires with diameters between 1 and 2 nm. We find that the charge transition levels ɛ(+/-) of SDB states are deep in the bandgap for Si wires, and shallow (near the valence band edge) for Ge wires. In both Si and Ge wires, the SDB states are localized. We also find that the SDB ɛ(+/-) levels behave as a ``universal" energy reference level among Si, Ge, and Si/Ge wires within a precision of 0.1 eV. By computing the average bewteen the electron affinity and ionization energy in the atomi limit of several atoms from the III, IV and V columns, we conjecture that the universality is a periodic-table atomic property.

Analysis of Etched CdZnTe Substrates

NASA Astrophysics Data System (ADS)

Benson, J. D.; Bubulac, L. O.; Jaime-Vasquez, M.; Lennon, C. M.; Arias, J. M.; Smith, P. J.; Jacobs, R. N.; Markunas, J. K.; Almeida, L. A.; Stoltz, A.; Wijewarnasuriya, P. S.; Peterson, J.; Reddy, M.; Jones, K.; Johnson, S. M.; Lofgreen, D. D.

2016-09-01

State-of-the-art as-received (112)B CdZnTe substrates have been examined for surface impurity contamination and polishing residue. Two 4 cm × 4 cm and one 6 cm × 6 cm (112)B state-of-the-art as-received CdZnTe wafers were analyzed. A maximum surface impurity concentration of Al = 1.7 × 1015 atoms cm-2, Si = 3.7 × 1013 atoms cm-2, Cl = 3.12 × 1015 atoms cm-2, S = 1.7 × 1014 atoms cm-2, P = 1.1 × 1014 atoms cm-2, Fe = 1.0 × 1013 atoms cm-2, Br = 1.2 × 1014 atoms cm-2, and Cu = 4 × 1012 atoms cm-2 was observed on the as-received CdZnTe wafers. CdZnTe particulates and residual SiO2 polishing grit were observed on the surface of the as-received (112)B CdZnTe substrates. The polishing grit/CdZnTe particulate density on CdZnTe wafers was observed to vary across a 6 cm × 6 cm wafer from ˜4 × 107 cm-2 to 2.5 × 108 cm-2. The surface impurity and damage layer of the (112)B CdZnTe wafers dictate that a molecular beam epitaxy (MBE) preparation etch is required. The contamination for one 4 cm × 4 cm and one 6 cm × 6 cm CdZnTe wafer after a standard MBE Br:methanol preparation etch procedure was also analyzed. A maximum surface impurity concentration of Al = 2.4 × 1015 atoms cm-2, Si = 4.0 × 1013 atoms cm-2, Cl = 7.5 × 1013 atoms cm-2, S = 4.4 × 1013 atoms cm-2, P = 9.8 × 1013 atoms cm-2, Fe = 1.0 × 1013 atoms cm-2, Br = 2.9 × 1014 atoms cm-2, and Cu = 5.2 × 1012 atoms cm-2 was observed on the MBE preparation-etched CdZnTe wafers. The MBE preparation-etched surface contamination consists of Cd(Zn)Te particles/flakes. No residual SiO2 polishing grit was observed on the (112)B surface.

Quantitative Phase Analysis of Plasma-Treated High-Silica Materials

NASA Astrophysics Data System (ADS)

Kosmachev, P. V.; Abzaev, Yu. A.; Vlasov, V. A.

2018-06-01

The paper presents the X-ray diffraction (XRD) analysis of the crystal structure of SiO2 in two modifications, namely quartzite and quartz sand before and after plasma treatment. Plasma treatment enables the raw material to melt and evaporate after which the material quenches and condenses to form nanoparticles. The Rietveld refinement method is used to identify the lattice parameters of SiO2 phases. It is found that after plasma treatment SiO2 oxides are in the amorphous state, which are modeled within the microcanonical ensemble. Experiments show that amorphous phases are stable, and model X-ray reflection intensities approximate the experimental XRD patterns with fine precision. Within the modeling, full information is obtained for SiO2 crystalline and amorphous phases, which includes atom arrangement, structural parameters, atomic population of silicon and oxygen atoms in lattice sites.

Initial stages of Lutetium growth on Si (111)-7 × 7 probed by STM and core-level photoelectron spectroscopy

NASA Astrophysics Data System (ADS)

Smykalla, Lars; Shukrynau, Pavel; Hietschold, Michael

2017-09-01

The interaction of small amounts of Lutetium with the Si (111)-7 × 7 reconstructed surface was investigated in detail using a combination of Scanning Tunneling Microscopy (STM) and Photoelectron Spectroscopy (XPS and UPS). Various immobile and also fastly moving atoms and nanocluster were found in the initial growth of the Lu/Si interface. Density functional theory calculations and photoelectron spectroscopy results suggest that the most attractive adsorption sites for the Lu atoms are basins around Si rest-atoms and there is no strong interaction between Lu and Si at the initial steps of film growth. However Lu nanocluster could also be found on other adsorption sites which results in a different voltage dependence in STM. Coverage-dependent STM images reveal the growth of a closed Lu metal overlayer by joining of the clusters. The existence of a stoichiometric Lu silicide compound was not detected on the surface in the initial growth for deposition at room temperature.

Mechanical Testing of Silicon Carbide on MISSE-7

DTIC Science & Technology

2012-07-15

JS) ii Abstract Silicon carbide ( SiC ) mechanical test specimens were included on the second Optical and Reflector Materials Experiment (ORMatE II...2. Vendor 2 EFS Weibull Results (normalized to Extra Disks Weibull parameters) 12 1. Introduction Silicon carbide ( SiC ) mechanical test...AEROSPACE REPORT NO ATR-2012(8921)-5 Mechanical Testing of Silicon Carbide on MISSE-7 Jul> 15. 2012 David B. Witkin Space Materials Laboratory

Tuning the conductivity along atomic chains by selective chemisorption

NASA Astrophysics Data System (ADS)

Edler, F.; Miccoli, I.; Stöckmann, J. P.; Pfnür, H.; Braun, C.; Neufeld, S.; Sanna, S.; Schmidt, W. G.; Tegenkamp, C.

2017-03-01

Adsorption of Au on vicinal Si(111) surfaces results in growth of long-range ordered metallic quantum wires. In this paper, we utilized site-specific and selective adsorption of oxygen to modify chemically the transport via different channels in the systems Si(553)-Au and Si(557)-Au. They were analyzed by electron diffraction and four-tip STM-based transport experiments. Modeling of the adsorption process by density functional theory shows that the adatoms and rest atoms on Si(557)-Au provide energetically favored adsorption sites, which predominantly alter the transport along the wire direction. Since this structural motif is missing on Si(553)-Au, the transport channels remain almost unaffected by oxidation.

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

NASA Astrophysics Data System (ADS)

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

1999-08-01

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

Understanding the Mechanism of SiC Plasma-Enhanced Chemical Vapor Deposition (PECVD) and Developing Routes toward SiC Atomic Layer Deposition (ALD) with Density Functional Theory.

PubMed

Filatova, Ekaterina A; Hausmann, Dennis; Elliott, Simon D

2018-05-02

Understanding the mechanism of SiC chemical vapor deposition (CVD) is an important step in investigating the routes toward future atomic layer deposition (ALD) of SiC. The energetics of various silicon and carbon precursors reacting with bare and H-terminated 3C-SiC (011) are analyzed using ab initio density functional theory (DFT). Bare SiC is found to be reactive to silicon and carbon precursors, while H-terminated SiC is found to be not reactive with these precursors at 0 K. Furthermore, the reaction pathways of silane plasma fragments SiH 3 and SiH 2 are calculated along with the energetics for the methane plasma fragments CH 3 and CH 2 . SiH 3 and SiH 2 fragments follow different mechanisms toward Si growth, of which the SiH 3 mechanism is found to be more thermodynamically favorable. Moreover, both of the fragments were found to show selectivity toward the Si-H bond and not C-H bond of the surface. On the basis of this, a selective Si deposition process is suggested for silicon versus carbon-doped silicon oxide surfaces.

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

PubMed

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

2016-07-27

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

Effective atomic numbers and electron densities of bioactive glasses for photon interaction

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

Shantappa, Anil, E-mail: anilmalipatil@yahoo.co.in; Hanagodimath, S. M., E-mail: smhmath@rediffmail.com

2015-08-28

This work was carried out to study the nature of mass attenuation coefficient of bioactive glasses for gamma rays. Bioactive glasses are a group of synthetic silica-based bioactive materials with unique bone bonding properties. In the present study, we have calculated the effective atomic number, electron density for photon interaction of some selected bioactive glasses viz., SiO{sub 2}-Na{sub 2}O, SiO{sub 2}-Na{sub 2}O-CaO and SiO{sub 2}-Na{sub 2}O-P{sub 2}O{sub 5} in the energy range 1 keV to 100 MeV. We have also computed the single valued effective atomic number by using XMuDat program. It is observed that variation in effective atomic number (Z{submore » PI,} {sub eff}) depends also upon the weight fractions of selected bioactive glasses and range of atomic numbers of the elements. The results shown here on effective atomic number, electron density will be more useful in the medical dosimetry for the calculation of absorbed dose and dose rate.« less

Method of produce ultra-low friction carbon films

DOEpatents

Erdemir, Ali; Fenske, George R.; Eryilmaz, Osman Levent; Lee, Richard H.

2003-04-15

A method and article of manufacture of amorphous diamond-like carbon. The method involves providing a substrate in a chamber, providing a mixture of a carbon containing gas and hydrogen gas with the mixture adjusted such that the atomic molar ratio of carbon to hydrogen is less than 0.3, including all carbon atoms and all hydrogen atoms in the mixture. A plasma is formed of the mixture and the amorphous diamond-like carbon film is deposited on the substrate. To achieve optimum bonding an intervening bonding layer, such as Si or SiO.sub.2, can be formed from SiH.sub.4 with or without oxidation of the layer formed.

Electron doping through lithium intercalation to interstitial channels in tetrahedrally bonded SiC

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

Sakai, Yuki; Center for Computational Materials, Institute for Computational Engineering and Sciences, The University of Texas at Austin, Austin, Texas 78712; Oshiyama, Atsushi

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-ionmore » battery.« less

Nanomanufacturing of silicon surface with a single atomic layer precision via mechanochemical reactions.

PubMed

Chen, Lei; Wen, Jialin; Zhang, Peng; Yu, Bingjun; Chen, Cheng; Ma, Tianbao; Lu, Xinchun; Kim, Seong H; Qian, Linmao

2018-04-18

Topographic nanomanufacturing with a depth precision down to atomic dimension is of importance for advancement of nanoelectronics with new functionalities. Here we demonstrate a mask-less and chemical-free nanolithography process for regio-specific removal of atomic layers on a single crystalline silicon surface via shear-induced mechanochemical reactions. Since chemical reactions involve only the topmost atomic layer exposed at the interface, the removal of a single atomic layer is possible and the crystalline lattice beneath the processed area remains intact without subsurface structural damages. Molecular dynamics simulations depict the atom-by-atom removal process, where the first atomic layer is removed preferentially through the formation and dissociation of interfacial bridge bonds. Based on the parametric thresholds needed for single atomic layer removal, the critical energy barrier for water-assisted mechanochemical dissociation of Si-Si bonds was determined. The mechanochemical nanolithography method demonstrated here could be extended to nanofabrication of other crystalline materials.

Temperature-dependent local structural properties of redox Pt nanoparticles on TiO 2 and ZrO 2 supports

DOE PAGES

Jeong, Eun -Suk; Park, Chang -In; Jin, Zhenlan; ...

2015-01-21

This paper examined the local structural properties of Pt nanoparticles on SiO 2, TiO 2–SiO 2, and ZrO 2–SiO 2 supports to better understand the impact of oxide-support type on the performance of Pt-based catalysts. In situ X-ray absorption fine structure (XAFS) measurements were taken for the Pt L3-edge in a temperature range from 300 to 700 K in He, H 2, and O 2 gas environments. The XAFS measurements demonstrated that Pt atoms were highly dispersed on TiO 2–SiO 2 and ZrO 2–SiO 2 forming pancake-shaped nanoparticles, whereas Pt atoms formed larger particles of hemispherical shapes on SiO 2more » supports. Contrary to the SiO 2 case, the coordination numbers for Pt, Ti, and Zr around Pt atoms on the TiO 2–SiO 2 and ZrO 2–SiO 2 supports were nearly constant from 300 to 700 K under the different gas environments. These results are consistent with the improvements in thermal stability of Pt nanoparticles achieved by incorporating TiO 2 or ZrO 2 on the surface of SiO 2 supports. XAFS analysis further indicated that the enhanced dispersion and stability of Pt were a consequence of the strong metal support interaction via Pt–Ti and Pt–Zr bonds.« less

Selected AB4 2−/− (A = C, Si, Ge; B = Al, Ga, In) ions: a battle between covalency and aromaticity, and prediction of square planar Si in SiIn4 2−/−†

PubMed Central

Alexandrova, Anastassia N.; Nayhouse, Michael J.; Huynh, Mioy T.; Kuo, Jonathan L.; Melkonian, Arek V.; Chavez, Gerardo; Hernando, Nina M.; Kowal, Matthew D.; Liu, Chi-Ping

2012-01-01

CAl4 2−/− (D4h, 1A1g) is a cluster ion that has been established to be planar, aromatic, and contain a tetracoordinate planar C atom. Valence isoelectronic substitution of C with Si and Ge in this cluster leads to a radical change of structure toward distorted pentagonal species. We find that this structural change goes together with the cluster acquiring partial covalency of bonding between Si/Ge and Al4, facilitated by hybridization of the atomic orbitals (AOs). Counter intuitively, for the AAl4 2−/− (A = C, Si, Ge) clusters, hybridization in the dopant atom is strengthened from C, to Si, and to Ge, even though typically AOs are more likely to hybridize if they are closer in energy (i.e. in earlier elements in the Periodic Table). The trend is explained by the better overlap of the hybrids of the heavier dopants with the orbitals of Al4. From the thus understood trend, it is inferred that covalency in such clusters can be switched off, by varying the relative sizes of the AOs of the main element and the dopant. Using this mechanism, we then successfully killed covalency in Si, and predicted a new aromatic cluster ion containing a tetracoordinate square planar Si, SiIn4 2−/−. PMID:22868353

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

Wang, Lin -Lin; Johnson, Duane D.; Tringides, Michael C.

Density functional theory is used to study structural energetics of Pb vacancy cluster formation on C 60/Pb/Si(111) to explain the unusually fast and error-free transformations between the “Devil's Staircase” (DS) phases on the Pb/Si(111) wetting layer at low temperature (~110K). The formation energies of vacancy clusters are calculated in C 60/Pb/Si(111) as Pb atoms are progressively ejected from the initial dense Pb wetting layer. Vacancy clusters larger than five Pb atoms are found to be stable with seven being the most stable, while vacancy clusters smaller than five are highly unstable, which agrees well with the observed ejection rate ofmore » ~5 Pb atoms per C 60. Furthermore, the high energy cost (~0.8 eV) for the small vacancy clusters to form indicates convincingly that the unusually fast transformation observed experimentally between the DS phases, upon C 60 adsorption at low temperature, cannot be the result of single-atom random walk diffusion but of correlated multi-atom processes.« less

Peculiarities of FeSi phonon spectrum induced by a change of atomic volume

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

Parshin, P. P., E-mail: Parshin-PP@nrcki.ru, E-mail: neupar45@yandex.ru; Chumakov, A. I.; Alekseev, P. A.

2016-12-15

We analyze in detail the results of experimental investigations of the evolution of the thermal vibration spectra for iron atoms in iron monosilicide FeSi depending on two external parameters, viz., temperature T (in the range 46–297 K at pressure P = 0.1 MPa) and pressure P (in the range 0.1 MPa–43 GPa at temperature T = 297 K), obtained by nuclear inelastic scattering of synchrotron radiation. The decrease of the atomic volume is accompanied by a rearrangement of the phonon spectrum, which is manifested, in particular, in the splitting of the low-energy peak in the spectrum and in an increasemore » of the energy for all phonons. The changes of the average energy of the iron atom vibrational spectrum and of the Debye energy with decreasing atomic volume are analyzed. Different versions of FeSi electron spectrum variation, which can be used to explain the observed phonon anomalies, are considered.« less

A Theoretical Simulation of the Radiation Responses of Si, Ge, and Si/Ge Superlattice to Low-Energy Irradiation.

PubMed

Jiang, Ming; Xiao, Haiyan; Peng, Shuming; Yang, Guixia; Liu, Zijiang; Qiao, Liang; Zu, Xiaotao

2018-05-02

In this study, the low-energy radiation responses of Si, Ge, and Si/Ge superlattice are investigated by an ab initio molecular dynamics method and the origins of their different radiation behaviors are explored. It is found that the radiation resistance of the Ge atoms that are around the interface of Si/Ge superlattice is comparable to bulk Ge, whereas the Si atoms around the interface are more difficult to be displaced than the bulk Si, showing enhanced radiation tolerance as compared with the bulk Si. The mechanisms for defect generation in the bulk and superlattice structures show somewhat different character, and the associated defects in the superlattice are more complex. Defect formation and migration calculations show that in the superlattice structure, the point defects are more difficult to form and the vacancies are less mobile. The enhanced radiation tolerance of the Si/Ge superlattice will benefit for its applications as electronic and optoelectronic devices under radiation environment.

A Theoretical Simulation of the Radiation Responses of Si, Ge, and Si/Ge Superlattice to Low-Energy Irradiation

NASA Astrophysics Data System (ADS)

Jiang, Ming; Xiao, Haiyan; Peng, Shuming; Yang, Guixia; Liu, Zijiang; Qiao, Liang; Zu, Xiaotao

2018-05-01

In this study, the low-energy radiation responses of Si, Ge, and Si/Ge superlattice are investigated by an ab initio molecular dynamics method and the origins of their different radiation behaviors are explored. It is found that the radiation resistance of the Ge atoms that are around the interface of Si/Ge superlattice is comparable to bulk Ge, whereas the Si atoms around the interface are more difficult to be displaced than the bulk Si, showing enhanced radiation tolerance as compared with the bulk Si. The mechanisms for defect generation in the bulk and superlattice structures show somewhat different character, and the associated defects in the superlattice are more complex. Defect formation and migration calculations show that in the superlattice structure, the point defects are more difficult to form and the vacancies are less mobile. The enhanced radiation tolerance of the Si/Ge superlattice will benefit for its applications as electronic and optoelectronic devices under radiation environment.

Homo-endotaxial one-dimensional Si nanostructures

DOE PAGES

Song, Jiaming; Hudak, Bethany M.; Sims, Hunter; ...

2017-11-29

One-dimensional (1D) nanostructures are highly sought after, both for their novel electronic properties as well as for their improved functionality. However, due to their nanoscale dimensions, these properties are significantly affected by the environment in which they are embedded. Here in this paper, we report on the creation of 1D homo-endotaxial Si nanostructures, i.e. 1D Si nanostructures with a lattice structure that is uniquely different from the Si diamond lattice in which they are embedded. We use scanning tunneling microscopy and spectroscopy, scanning transmission electron microscopy, density functional theory, and conductive atomic force microscopy to elucidate their formation and properties.more » Depending on kinetic constraints during growth, they can be prepared as endotaxial 1D Si nanostructures completely embedded in crystalline Si, or underneath a stripe of amorphous Si containing a large concentration of Bi atoms. Lastly, these homo-endotaxial 1D Si nanostructures have the potential to be useful components in nanoelectronic devices based on the technologically mature Si platform.« less

First-principles investigation on the composition of Ni-Si precipitates formed in irradiated stainless steels

NASA Astrophysics Data System (ADS)

Chen, Dongyue; Murakami, Kenta; Dohi, Kenji; Nishida, Kenji; Ohnuma, Toshiharu; Soneda, Naoki; Li, Zhengcao; Liu, Li; Sekimura, Naoto

2017-10-01

Recent atom probe tomography (APT) study has revealed the complicated nature of Ni-Si precipitates in irradiated stainless steels. Although Ni3Si γ‧ phase has been confirmed under transmission electron microscopy (TEM), the Ni/Si ratio of the precipitates detected by APT is smaller than its theoretical value 3. An interpretation of the APT results is provided in this work by considering the lattice defects in the Ni3Si γ‧ phase. Using first principles calculations, Si substitutions on Ni sites were found to be the most thermodynamically stable among all the single defects considered here. Although two such substitutional defects are repulsive to each other, the repulsion decreases quickly as their separation distance grows. By keeping a large enough distance between each other, multiple Si substitutions can appear at high densities in the γ‧ phase, which can be one important contributor to the small Ni/Si atom ratio in Ni-Si precipitates observed by APT.

Revealing heterogeneous nucleation of primary Si and eutectic Si by AlP in hypereutectic Al-Si alloys.

PubMed

Li, Jiehua; Hage, Fredrik S; Liu, Xiangfa; Ramasse, Quentin; Schumacher, Peter

2016-04-28

The heterogeneous nucleation of primary Si and eutectic Si can be attributed to the presence of AlP. Although P, in the form of AlP particles, is usually observed in the centre of primary Si, there is still a lack of detailed investigations on the distribution of P within primary Si and eutectic Si in hypereutectic Al-Si alloys at the atomic scale. Here, we report an atomic-scale experimental investigation on the distribution of P in hypereutectic Al-Si alloys. P, in the form of AlP particles, was observed in the centre of primary Si. However, no significant amount of P was detected within primary Si, eutectic Si and the Al matrix. Instead, P was observed at the interface between the Al matrix and eutectic Si, strongly indicating that P, in the form of AlP particles (or AlP 'patch' dependent on the P concentration), may have nucleated on the surface of the Al matrix and thereby enhanced the heterogeneous nucleation of eutectic Si. The present investigation reveals some novel insights into heterogeneous nucleation of primary Si and eutectic Si by AlP in hypereutectic Al-Si alloys and can be used to further develop heterogeneous nucleation mechanisms based on adsorption.

Three-Dimensional Intercalated Porous Graphene on Si(111)

NASA Astrophysics Data System (ADS)

Pham, Trung T.; Sporken, Robert

2018-02-01

Three-dimensional intercalated porous graphene has been formed on Si(111) by electron beam evaporation under appropriate conditions and its structural and electronic properties investigated in detail by reflection high-energy electron diffraction, x-ray photoemission spectroscopy, Raman spectroscopy, high-resolution scanning electron microscopy, atomic force microscopy, and scanning tunneling microscopy. The results show that the crystalline quality of the porous graphene depended not only on the substrate temperature but also on the SiC layer thickness during carbon atom deposition.

Thermal decomposition of silane to form hydrogenated amorphous Si film

DOEpatents

Strongin, Myron; Ghosh, Arup K.; Wiesmann, Harold J.; Rock, Edward B.; Lutz, III, Harry A.

1980-01-01

This invention relates to hydrogenated amorphous silicon produced by thermally decomposing silano (SiH.sub.4) or other gases comprising H and Si, at elevated temperatures of about 1700.degree.-2300.degree. C., and preferably in a vacuum of about 10.sup.-8 to 10.sup.-4 torr, to form a gaseous mixture of atomic hydrogen and atomic silicon, and depositing said gaseous mixture onto a substrate outside said source of thermal decomposition to form hydrogenated amorphous silicon.

Realization of a quantum Hamiltonian Boolean logic gate on the Si(001):H surface.

PubMed

Kolmer, Marek; Zuzak, Rafal; Dridi, Ghassen; Godlewski, Szymon; Joachim, Christian; Szymonski, Marek

2015-08-07

The design and construction of the first prototypical QHC (Quantum Hamiltonian Computing) atomic scale Boolean logic gate is reported using scanning tunnelling microscope (STM) tip-induced atom manipulation on an Si(001):H surface. The NOR/OR gate truth table was confirmed by dI/dU STS (Scanning Tunnelling Spectroscopy) tracking how the surface states of the QHC quantum circuit on the Si(001):H surface are shifted according to the input logical status.

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

Petkov, Valeri; Hessel, Colin M.; Ovtchinnikoff, Justine

High-energy synchrotron X-ray diffraction coupled to atomic pair distribution function analysis and computer simulations is used to determine the atomic-scale structure of silicon (Si) nanoparticles obtained by two different synthetic routes. Results show that Si nanoparticles may have significant structural differences depending on the synthesis route and surface chemistry. In this case, one method produced Si nanoparticles that are highly crystalline but surface oxidized, whereas a different method yields organic ligand-passivated nanoparticles without surface oxide but that are structurally distorted at the atomic scale. Particular structural features of the oxide-free Si nanoparticles such as average first coordination numbers, length ofmore » structural coherence, and degree of local distortions are compared to their optical properties such as photoluminescence emission energy, quantum yield, and Raman spectra. A clear structure–properties correlation is observed indicating that the former may need to be taken into account when considering the latter.« less

Si Nanoribbons on Ag(110) Studied by Grazing-Incidence X-Ray Diffraction, Scanning Tunneling Microscopy, and Density-Functional Theory: Evidence of a Pentamer Chain Structure.

PubMed

Prévot, Geoffroy; Hogan, Conor; Leoni, Thomas; Bernard, Romain; Moyen, Eric; Masson, Laurence

2016-12-30

We report a combined grazing incidence x-ray diffraction (GIXD), scanning tunneling microscopy (STM), and density-functional theory (DFT) study which clearly elucidates the atomic structure of the Si nanoribbons grown on the missing-row reconstructed Ag(110) surface. Our study allows us to discriminate between the theoretical models published in the literature, including the most stable atomic configurations and those based on a missing-row reconstructed Ag(110) surface. GIXD measurements unambiguously validate the pentamer model grown on the reconstructed surface, obtained from DFT. This pentamer atomistic model accurately matches the high-resolution STM images of the Si nanoribbons adsorbed on Ag(110). Our study closes the long-debated atomic structure of the Si nanoribbons grown on Ag(110) and definitively excludes a honeycomb structure similar to that of freestanding silicene.

Dangling-bond logic gates on a Si(100)-(2 × 1)-H surface.

PubMed

Kawai, Hiroyo; Ample, Francisco; Wang, Qing; Yeo, Yong Kiat; Saeys, Mark; Joachim, Christian

2012-03-07

Atomic-scale Boolean logic gates (LGs) with two inputs and one output (i.e. OR, NOR, AND, NAND) were designed on a Si(100)-(2 × 1)-H surface and connected to the macroscopic scale by metallic nano-pads physisorbed on the Si(100)-(2 × 1)-H surface. The logic inputs are provided by saturating and unsaturating two surface Si dangling bonds, which can, for example, be achieved by adding and extracting two hydrogen atoms per input. Quantum circuit design rules together with semi-empirical elastic-scattering quantum chemistry transport calculations were used to determine the output current intensity of the proposed switches and LGs when they are interconnected to the metallic nano-pads by surface atomic-scale wires. Our calculations demonstrate that the proposed devices can reach ON/OFF ratios of up to 2000 for a running current in the 10 µA range.

Tracking paraglacial sediment with cosmogenic 10Be using an example from the northwest Scottish Highlands

NASA Astrophysics Data System (ADS)

Fame, Michelle L.; Owen, Lewis A.; Spotila, James A.; Dortch, Jason M.; Caffee, Marc W.

2018-02-01

Beryllium-10 concentrations in samples of sediment and bedrock from five study sites across the Scottish Highlands trace paraglacial sediment sources and define the nature of glacial erosion for the late Quaternary. Exposure ages derived from 10Be concentrations in ridge and lower elevation bedrock range from 10 to 33 ka, which suggest that polythermal ice and warm based ice were primarily responsible for producing glacial sediment. Comparisons of 10Be concentrations between catchment-wide sediment (2.06 ± 0.34 × 104 to 11.24 ± 1.54 × 104 atoms g-1 SiO2; n = 33), near surface deposits (2.71 ± 0.33 × 104 to 3.48 ± 0.49 × 104 atoms g-1 SiO2; n = 6), 4-m-thick deep till (0.68 × 10410Be atoms g-1 SiO2; n = 1), ridge bedrock (8.93 ± 0.47 × 104 to 34.05 ± 1.66 × 104 atoms g-1 SiO2; n = 20), and lower elevation polished bedrock (6.74 ± 0.67 × 104 to 12.65 ± 0.7 × 104 atoms g-1 SiO2, n = 5) indicate that most sand fluxing through catchments in the Scottish Highlands is sourced from the remobilization and vertical mixing of near surface deposits. These findings indicate that glaciogenic material continues to dominate paraglacial sediment budgets more than 11 ka after deglaciation.

Synthesis and Crystal Structure of a New Ruthenium Silicophosphate: RuP 3SiO 11

NASA Astrophysics Data System (ADS)

Fukuoka, Hiroshi; Imoto, Hideo; Saito, Taro

1996-01-01

A new ruthenium silicophosphate RuP3SiO11was obtained and the structure was determined by single-crystal X-ray diffraction. It crystallizes in the trigonal space groupR3cwitha= 8.253(3)Å,c= 39.317(4)Å,V= 2319(2)Å3,Z= 12,R= 0.029, andRW= 0.026. The structure is composed of RuO6, Si2O7, and P2O7units. The Si2O7unit shares the six oxygen atoms with six P2O7units, while the P2O7unit shares the six oxygen atoms with two Si2O7units and four RuO6octahedra. The anionic part forms an infinite three-dimensional network of silicophosphate. RuP3SiO11is isotypic with MoP3SiO11.

Dopant activation mechanism of Bi wire-δ-doping into Si crystal, investigated with wavelength dispersive fluorescence x-ray absorption fine structure and density functional theory.

PubMed

Murata, Koichi; Kirkham, Christopher; Shimomura, Masaru; Nitta, Kiyofumi; Uruga, Tomoya; Terada, Yasuko; Nittoh, Koh-Ichi; Bowler, David R; Miki, Kazushi

2017-04-20

We successfully characterized the local structures of Bi atoms in a wire-δ-doped layer (1/8 ML) in a Si crystal, using wavelength dispersive fluorescence x-ray absorption fine structure at the beamline BL37XU, in SPring-8, with the help of density functional theory calculations. It was found that the burial of Bi nanolines on the Si(0 0 1) surface, via growth of Si capping layer at 400 °C by molecular beam epitaxy, reduced the Bi-Si bond length from [Formula: see text] to [Formula: see text] Å. We infer that following epitaxial growth the Bi-Bi dimers of the nanoline are broken, and the Bi atoms are located at substitutional sites within the Si crystal, leading to the shorter Bi-Si bond lengths.

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

Duan, Guo Xing; Hatchtel, Jordan; Shen, Xiao

Here, we investigate negative-bias temperature instabilities in SiGe pMOSFETs with SiO 2/HfO 2 gate dielectrics. The activation energies we measured for interface-trap charge buildup during negative-bias temperature stress were lower for SiGe channel pMOSFETs with SiO 2/HfO 2 gate dielectrics and Si capping layers than for conventional Si channel pMOSFETs with SiO 2 gate dielectrics. Electron energy loss spectroscopy and scanning transmission electron microscopy images demonstrate that Ge atoms can diffuse from the SiGe layer into the Si capping layer, which is adjacent to the SiO 2/HfO 2 gate dielectric. Density functional calculations show that these Ge atoms reduce themore » strength of nearby Si-H bonds and that Ge-H bond energies are still lower, thereby reducing the activation energy for interface-trap generation for the SiGe devices. Moreover, activation energies for oxide-trap charge buildup during negative-bias temperature stress are similarly small for SiGe pMOSFETs with SiO 2/HfO 2 gate dielectrics and Si pMOSFETs with SiO 2 gate dielectrics, suggesting that, in both cases, the oxide-trap charge buildup likely is rate-limited by hole tunneling into the near-interfacial SiO 2.« less

Mn-silicide nanostructures aligned on massively parallel silicon nano-ribbons

NASA Astrophysics Data System (ADS)

De Padova, Paola; Ottaviani, Carlo; Ronci, Fabio; Colonna, Stefano; Olivieri, Bruno; Quaresima, Claudio; Cricenti, Antonio; Dávila, Maria E.; Hennies, Franz; Pietzsch, Annette; Shariati, Nina; Le Lay, Guy

2013-01-01

The growth of Mn nanostructures on a 1D grating of silicon nano-ribbons is investigated at atomic scale by means of scanning tunneling microscopy, low energy electron diffraction and core level photoelectron spectroscopy. The grating of silicon nano-ribbons represents an atomic scale template that can be used in a surface-driven route to control the combination of Si with Mn in the development of novel materials for spintronics devices. The Mn atoms show a preferential adsorption site on silicon atoms, forming one-dimensional nanostructures. They are parallel oriented with respect to the surface Si array, which probably predetermines the diffusion pathways of the Mn atoms during the process of nanostructure formation.

Mn-silicide nanostructures aligned on massively parallel silicon nano-ribbons.

PubMed

De Padova, Paola; Ottaviani, Carlo; Ronci, Fabio; Colonna, Stefano; Olivieri, Bruno; Quaresima, Claudio; Cricenti, Antonio; Dávila, Maria E; Hennies, Franz; Pietzsch, Annette; Shariati, Nina; Le Lay, Guy

2013-01-09

The growth of Mn nanostructures on a 1D grating of silicon nano-ribbons is investigated at atomic scale by means of scanning tunneling microscopy, low energy electron diffraction and core level photoelectron spectroscopy. The grating of silicon nano-ribbons represents an atomic scale template that can be used in a surface-driven route to control the combination of Si with Mn in the development of novel materials for spintronics devices. The Mn atoms show a preferential adsorption site on silicon atoms, forming one-dimensional nanostructures. They are parallel oriented with respect to the surface Si array, which probably predetermines the diffusion pathways of the Mn atoms during the process of nanostructure formation.

GeAs and SiAs monolayers: Novel 2D semiconductors with suitable band structures

NASA Astrophysics Data System (ADS)

Zhou, Liqin; Guo, Yu; Zhao, Jijun

2018-01-01

Two dimensional (2D) materials provide a versatile platform for nanoelectronics, optoelectronics and clean energy conversion. Based on first-principles calculations, we propose a novel kind of 2D materials - GeAs and SiAs monolayers and investigate their atomic structure, thermodynamic stability, and electronic properties. The calculations show that monolayer GeAs and SiAs sheets are energetically and dynamically stable. Their small interlayer cohesion energies (0.191 eV/atom for GeAs and 0.178 eV/atom for SiAs) suggest easy exfoliation from the bulk solids that exist in nature. As 2D semiconductors, GeAs and SiAs monolayers possess band gap of 2.06 eV and 2.50 eV from HSE06 calculations, respectively, while their band gap can be further engineered by the number of layers. The relatively small and anisotropic carrier effective masses imply fast electric transport in these 2D semiconductors. In particular, monolayer SiAs is a direct gap semiconductor and a potential photocatalyst for water splitting. These theoretical results shine light on utilization of monolayer or few-layer GeAs and SiAs materials for the next-generation 2D electronics and optoelectronics with high performance and satisfactory stability.

Solution of hydrogen in accident tolerant fuel candidate material: U3Si2

NASA Astrophysics Data System (ADS)

Middleburgh, S. C.; Claisse, A.; Andersson, D. A.; Grimes, R. W.; Olsson, P.; Mašková, S.

2018-04-01

Hydrogen uptake and accommodation into U3Si2, a candidate accident-tolerant fuel system, has been modelled on the atomic scale using the density functional theory. The solution energy of multiple H atoms is computed, reaching a stoichiometry of U3Si2H2 which has been experimentally observed in previous work (reported as U3Si2H1.8). The absorption of hydrogen is found to be favourable up to U3Si2H2 and the associated volume change is computed, closely matching experimental data. Entropic effects are considered to assess the dissociation temperature of H2, estimated to be at ∼800 K - again in good agreement with the experimentally observed transition temperature.

Direct observation for atomically flat and ordered vertical {111} side-surfaces on three-dimensionally figured Si(110) substrate using scanning tunneling microscopy

NASA Astrophysics Data System (ADS)

Yang, Haoyu; Hattori, Azusa N.; Ohata, Akinori; Takemoto, Shohei; Hattori, Ken; Daimon, Hiroshi; Tanaka, Hidekazu

2017-11-01

A three-dimensional Si{111} vertical side-surface structure on a Si(110) wafer was fabricated by reactive ion etching (RIE) followed by wet-etching and flash-annealing treatments. The side-surface was studied with scanning tunneling microscopy (STM) in atomic scale for the first time, in addition to atomic force microscopy (AFM), scanning electron microscopy (SEM), and low-energy electron diffraction (LEED). AFM and SEM showed flat and smooth vertical side-surfaces without scallops, and STM proved the realization of an atomically-flat 7 × 7-reconstructed structure, under optimized RIE and wet-etching conditions. STM also showed that a step-bunching occurred on the produced {111} side-surface corresponding to a reversely taped side-surface with a tilt angle of a few degrees, but did not show disordered structures. Characteristic LEED patterns from both side- and top-reconstructed surfaces were also demonstrated.

Prediction of a new graphenelike Si2BN solid

NASA Astrophysics Data System (ADS)

Andriotis, Antonis N.; Richter, Ernst; Menon, Madhu

2016-02-01

While the possibility to create a single-atom-thick two-dimensional layer from any material remains, only a few such structures have been obtained other than graphene and a monolayer of boron nitride. Here, based upon ab initio theoretical simulations, we propose a new stable graphenelike single-atomic-layer Si2BN structure that has all of its atoms with s p2 bonding with no out-of-plane buckling. The structure is found to be metallic with a finite density of states at the Fermi level. This structure can be rolled into nanotubes in a manner similar to graphene. Combining first- and second-row elements in the Periodic Table to form a one-atom-thick material that is also flat opens up the possibility for studying new physics beyond graphene. The presence of Si will make the surface more reactive and therefore a promising candidate for hydrogen storage.

HF treatment effect for carbon deposition on silicon (111) by DC sputtering technique

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

Aji, A. S., E-mail: aji.ravazes70@gmail.com; Darma, Y., E-mail: aji.ravazes70@gmail.com

Surface modifications of Si (111) substrate by HF solution for thin film carbon deposition have been systematically studied. Thin film carbon on Si (111) has been deposited using DC Unbalanced Magnetron Sputtering with carbon pellet doped by 5% Fe as the target. EDAX characterization confirmed that the carbon fraction on Si substrate much higher by dipping a clean Si substrate by HF solution before sputtering process in comparison with carbon fraction on Si substrate just after conventional RCA. Moreover, SEM and AFM images show the uniform thin film carbon on Si with HF treatment, in contrast to the Si withoutmore » HF solution treatment. These experimental results suggest that HF treatment of Si surface provide Si-H bonds on top Si surface that useful to enhance the carbon deposition during sputtering process. Furthermore, we investigate the thermal stability of thin film carbon on Si by thermal annealing process up to 900 °C. Atomic arrangements during annealing process were characterized by Raman spectroscopy. Raman spectra indicate that thin film carbon on Si is remaining unchanged until 600 °C and carbon atoms start to diffuse toward Si substrate after annealing at 900 °C.« less

Diverse forms of bonding in two-dimensional Si allotropes: Nematic orbitals in the MoS2 structure

NASA Astrophysics Data System (ADS)

Gimbert, Florian; Lee, Chi-Cheng; Friedlein, Rainer; Fleurence, Antoine; Yamada-Takamura, Yukiko; Ozaki, Taisuke

2014-10-01

The interplay of sp2- and sp3-type bonding defines silicon allotropes in two- and three-dimensional forms. A two-dimensional phase bearing structural resemblance to a single MoS2 layer is found to possess a lower total energy than low-buckled silicene and to be stable in terms of its phonon dispersion relations. A set of cigar-shaped nematic orbitals originating from the Si sp2 orbitals realizes bonding with a sixfold coordination of the inner Si atoms of the layer. The identification of these nematic orbitals advocates diverse Si bonding configurations different from those of C atoms.

Atomic Layer Deposition of Silicon Nitride Thin Films: A Review of Recent Progress, Challenges, and Outlooks

PubMed Central

Meng, Xin; Byun, Young-Chul; Kim, Harrison S.; Lee, Joy S.; Lucero, Antonio T.; Cheng, Lanxia; Kim, Jiyoung

2016-01-01

With the continued miniaturization of devices in the semiconductor industry, atomic layer deposition (ALD) of silicon nitride thin films (SiNx) has attracted great interest due to the inherent benefits of this process compared to other silicon nitride thin film deposition techniques. These benefits include not only high conformality and atomic-scale thickness control, but also low deposition temperatures. Over the past 20 years, recognition of the remarkable features of SiNx ALD, reinforced by experimental and theoretical investigations of the underlying surface reaction mechanism, has contributed to the development and widespread use of ALD SiNx thin films in both laboratory studies and industrial applications. Such recognition has spurred ever-increasing opportunities for the applications of the SiNx ALD technique in various arenas. Nevertheless, this technique still faces a number of challenges, which should be addressed through a collaborative effort between academia and industry. It is expected that the SiNx ALD will be further perceived as an indispensable technique for scaling next-generation ultra-large-scale integration (ULSI) technology. In this review, the authors examine the current research progress, challenges and future prospects of the SiNx ALD technique. PMID:28774125

Influence of native defects on structural and electronic properties of magnesium silicide

NASA Astrophysics Data System (ADS)

Hirayama, Naomi; Iida, Tsutomu; Nishio, Keishi; Kogo, Yasuo; Takarabe, Kenji; Hamada, Noriaki

2017-05-01

The narrow-gap semiconductor magnesium silicide (Mg2Si) is a promising candidate for mid-temperature (500-800 K) thermoelectric applications. Mg2Si exhibits intrinsic n-type conductivity because of its interstitial Mg defects and is generally doped with n-type dopants; however, the synthesis of p-type Mg2Si has proven difficult. In the present study, we examined several types of defects, such as vacancies and the insertion of constituent atoms (Mg and Si) into crystals, to elucidate their stability in Mg2Si and their influence on its electronic states. A first-principles calculation has revealed that the insertion of Mg into a cell is the most stable and causes n-type conductivity in terms of formation energy. In contrast, the vacancy of Mg produces hole doping although its formation energy per conventional unit cell is approximately 0.07 eV higher than that of the insertion of Mg, at their concentration of 1.04 at. %. Furthermore, the insertion and vacancy of Si atoms generate electrons with higher formation energies compared to the Mg-related defects. As these defects alter the carrier concentration, they can compensate for intentional doping because of the added impurity atoms.

Silicon carbide at nanoscale: Finite single-walled to "infinite" multi-walled tubes

NASA Astrophysics Data System (ADS)

Adhikari, Kapil

A systematic ab initio study of silicon carbide (SiC) nanostructures, especially finite single-walled, infinite double- and multi-walled nanotubes and nanocones is presented. Electronic and structural properties of all these nanostructures have been calculated using hybrid density functionals (B3LYP and PBE0) as implemented in the GAUSSIAN 03/09 suite of software. The unusual dependence of band gap of silicon carbide nanotubes (SiCNT) has been explained as a direct consequence of curvature effect on the ionicity of the bonds. The study of fullerene hemisphere capped, finite SiC nanotubes indicates that the carbon-capped SiC nanotubes are energetically more preferred than silicon-capped finite or hydrogen terminated infinite nanotubes. Capping a nanotube by fullerene hemisphere reduces its band gap. SiC nanocones have also been investigated as possible cap structures of nanotubes. Electronic properties of the nanocones are found to be strongly dependent upon their tip and edge structures, with possible interesting applications in surface science. Three types of double-walled SiCNTs (n, n)@(m, m) (3 ≤ n ≤ 6 ; 7 ≤ m ≤ 12) have been studied using the finite cluster approximation. The stabilities of these nanotubes are of the same order as those of the single-walled SiC nanotubes and it should be experimentally possible to synthesize both single-walled and double-walled SiC nanotubes. The binding energy per atom or the cohesive energy of the double-walled nanotubes depends not only on the number of atoms but also on the coupling of the constituent single-walled nanotubes and their types. A study of binding energies, Mulliken charges, density of states and HOMO-LUMO gaps has been performed for all nanotubes from (n, n)@(n+3,n+3) to (n, n)@(n+6, n+6) (n=3-6). Evolution of band gaps of the SiCNTs with increase in the number of walls has also been investigated. The nature of interaction between transition metal atoms and silicon carbide nanotubes with different curvature has also been investigated. The curvature of the nanotubes affects the nature of the interaction between the nanotubes and the transition teal atoms. Our study of functionalized SiCNTs by 3d transition metal atoms indicates that these nanostructures can have possible applications in spintronics and nano-magnetic storage.

Multifunctional silicon surfaces: reaction of dichlorocarbene generated from Seyferth reagent with hydrogen-terminated silicon (111) surfaces.

PubMed

Liu, Wenjun; Sharp, Ian D; Tilley, T Don

2014-01-14

Insertion of dichlorocarbene (:CCl2), generated by decomposition of the Seyferth reagent PhHgCCl2Br, into the Si-H bond of a tertiary silane to form a Si-CCl2H group is an efficient homogeneous, molecular transformation. A heterogeneous version of this reaction, between PhHgCCl2Br and a silicon (111) surface terminated by tertiary Si-H bonds, was studied using a combination of surface-sensitive infrared and X-ray photoelectron spectroscopies. The insertion of dichlorocarbene into surface Si-H bonds parallels the corresponding reaction of silanes in solution, to produce surface-bound dichloromethyl groups (Si-CCl2H) covering ∼25% of the silicon surface sites. A significant fraction of the remaining Si-H bonds on the surface was converted to Si-Cl/Br groups during the same reaction, with PhHgCCl2Br serving as a halogen atom source. The presence of two distinct environments for the chlorine atoms (Si-CCl2H and Si-Cl) and one type of bromine atom (Si-Br) was confirmed by Cl 2p, Br 3d, and C 1s X-ray photoelectron spectroscopy. The formation of reactive, halogen-terminated atop silicon sites was also verified by reaction with sodium azide or the Grignard reagent (CH3MgBr), to produce Si-N3 or Si-Me functionalities, respectively. Thus, reaction of a hydrogen-terminated silicon (111) surface with PhHgCCl2Br provides a facile route to multifunctional surfaces possessing both stable silicon-carbon and labile silicon-halogen sites, in a single pot synthesis. The reactive silicon-halogen groups can be utilized for subsequent transformations and, potentially, the construction of more complex organic-silicon hybrid systems.

Lowest-energy structures and electronic properties of Na-Si binary clusters from ab initio global search.

PubMed

Sai, Linwei; Tang, Lingli; Zhao, Jijun; Wang, Jun; Kumar, Vijay

2011-11-14

The ground state structures of neutral and anionic clusters of Na(n)Si(m) (1 ≤ n ≤ 3, 1 ≤ m ≤ 11) have been determined using genetic algorithm incorporated in first principles total energy code. The size dependence of the structural and electronic properties is discussed in detail. It is found that the lowest-energy structures of Na(n)Si(m) clusters resemble those of the pure Si clusters. Interestingly, Na atoms in neutral Na(n)Si(m) clusters are usually well separated by the Si(m) skeleton, whereas Na atoms can form Na-Na bonds in some anionic clusters. The ionization potentials, adiabatic electron affinities, and photoelectron spectra are also calculated and the results compare well with the experimental data. © 2011 American Institute of Physics

Effect of local atomic and electronic structures on thermoelectric properties of chemically substituted CoSi

NASA Astrophysics Data System (ADS)

Hsu, C. C.; Pao, C. W.; Chen, J. L.; Chen, C. L.; Dong, C. L.; Liu, Y. S.; Lee, J. F.; Chan, T. S.; Chang, C. L.; Kuo, Y. K.; Lue, C. S.

2014-05-01

We report the effects of Ge partial substitution for Si on local atomic and electronic structures of thermoelectric materials in binary compound cobalt monosilicides (\\text{CoSi}_{1-x}\\text{Ge}_{x}\\text{:}\\ 0 \\le x \\le 0.15 ). Correlations between local atomic/electronic structure and thermoelectric properties are investigated by means of X-ray absorption spectroscopy. The spectroscopic results indicate that as Ge is partially substituted onto Si sites at x \\le 0.05 , Co in CoSi1-xGex gains a certain amount of charge in its 3d orbitals. Contrarily, upon further replacing Si with Ge at x \\ge 0.05 , the Co 3d orbitals start to lose some of their charge. Notably, thermopower is strongly correlated with charge redistribution in the Co 3d orbital, and the observed charge transfer between Ge and Co is responsible for the variation of Co 3d occupancy number. In addition to Seebeck coefficient, which can be modified by tailoring the Co 3d states, local lattice disorder may also be beneficial in enhancing the thermoelectric properties. Extended X-ray absorption fine structure spectrum results further demonstrate that the lattice phonons can be enhanced by Ge doping, which results in the formation of the disordered Co-Co pair. Improvements in the thermoelectric properties are interpreted based on the variation of local atomic and electronic structure induced by lattice distortion through chemical substitution.

Production and reactions of silicon atoms in hot wire deposition of amorphous silicon

NASA Astrophysics Data System (ADS)

Zheng, Wengang; Gallagher, Alan

2003-10-01

Decomposing silane and hydrogen molecules on a hot tungsten filament is an alternative method of depositing hydrogenated microcrystal and amorphous Si for thin-film semmiconductor devices. This "hot-wire" method can have significant advantages, such as high film deposition rates. The deposition chemistry involves Si and H atoms released from the filament, followed by their reactions with the vapor and surfaces. To establish these deposition pathways, we measure radicals at the substrate with a home built, threshold ionization mass spectrometer. The design and operation of this mass spectrometer for radical detection, and the behavior of Si atom production and reactions, will be presented. This work is supported by the National Renewable Energy Laboratory, Golden, CO 80401

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

Song, Jiaming; Hudak, Bethany M.; Sims, Hunter

One-dimensional (1D) nanostructures are highly sought after, both for their novel electronic properties as well as for their improved functionality. However, due to their nanoscale dimensions, these properties are significantly affected by the environment in which they are embedded. Here in this paper, we report on the creation of 1D homo-endotaxial Si nanostructures, i.e. 1D Si nanostructures with a lattice structure that is uniquely different from the Si diamond lattice in which they are embedded. We use scanning tunneling microscopy and spectroscopy, scanning transmission electron microscopy, density functional theory, and conductive atomic force microscopy to elucidate their formation and properties.more » Depending on kinetic constraints during growth, they can be prepared as endotaxial 1D Si nanostructures completely embedded in crystalline Si, or underneath a stripe of amorphous Si containing a large concentration of Bi atoms. Lastly, these homo-endotaxial 1D Si nanostructures have the potential to be useful components in nanoelectronic devices based on the technologically mature Si platform.« less

The closo-Si{sub 12}C{sub 12} molecule from cluster to crystal: A theoretical prediction

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

Duan, Xiaofeng F., E-mail: xiaofeng.duan@wpafb.af.mil, E-mail: larry.burggraf@us.af.mil; Air Force Institute of Technology, Wright-Patterson Air Force Base, Ohio 45433; Burggraf, Larry W., E-mail: xiaofeng.duan@wpafb.af.mil, E-mail: larry.burggraf@us.af.mil

2016-03-21

The structure of closo-Si{sub 12}C{sub 12} is unique among stable Si{sub n}C{sub m} isomers (n, m > 4) because of its high symmetry, π–π stacking of C{sub 6} rings and unsaturated silicon atoms at symmetrical peripheral positions. Dimerization potential surfaces reveal various dimerization reactions that form between two closo-Si{sub 12}C{sub 12} molecules through Si–Si bonds at unsaturated Si atoms. As a result the closo-Si{sub 12}C{sub 12} molecule is capable of polymerization to form stable 1D polymer chains, 2D crystal layers, and 3D crystals. 2D crystal structures formed by side-side polymerization satisfy eight Si valences on each monomer without large distortionmore » of the monomer structure. 3D crystals are formed by stacking 2D structures in the Z direction, preserving registry of C{sub 6} rings in monomer moiety.« less

Double and Triple Si-H-M Bridge Bonds: Matrix Infrared Spectra and Theoretical Calculations for Reaction Products of Silane with Ti, Zr, and Hf Atoms.

PubMed

Xu, Bing; Shi, Peipei; Huang, Tengfei; Wang, Xuefeng; Andrews, Lester

2017-05-25

Infrared spectra of matrix isolated dibridged Si(μ-H) 2 MH 2 and tribridged Si(μ-H) 3 MH molecules (M = Zr and Hf) were observed following the laser-ablated metal atom reactions with SiH 4 during condensation in excess argon and neon, but only the latter species was observed with titanium. Assignments of the major vibrational modes, which included terminal MH, MH 2 and hydrogen bridge Si-H-M stretching modes, were confirmed by the appropriate SiD 4 isotopic shifts and density functional vibrational frequency calculations (B3LYP and BPW91). The Si-H-M hydrogen bridge bond is calculated as weak covalent interaction and compared with the C-H···M agostic interaction in terms of electron localization function (ELF) analysis and noncovalent interaction index (NCI) calculations. Furthermore, the different products of Ti, Zr, and Hf reactions with SiH 4 are discussed in detail.

Characterization of single-crystalline Al films grown on Si(111)

NASA Astrophysics Data System (ADS)

Fortuin, A. W.; Alkemade, P. F. A.; Verbruggen, A. H.; Steinfort, A. J.; Zandbergen, H.; Radelaar, S.

1996-10-01

Single-crystalline Al films have been grown by molecular beam epitaxy on a (7 × 7) reconstructed Si(111) surface at 50°C. The 100 nm thick Al films were extensively characterized by X-ray diffraction, transmission electron diffraction and microscopy, SIMS, and RBS in combination with ion channeling. The orientational relationship found was Al(111) t' | Si(111) and Al[11¯0] t'| Si[11¯0]. The film is single-crystalline over the entire 4″ Si wafer. TED and TEM showed that the lattice mismatch of 25.3% at room temperature is accommodated at the interface by alignment of every three Si atoms to four Al atoms. Annealing of the film at 400°C for 30 min led to a reduction of defects in the film and an increase at the interface. Furthermore, it increased the Si concentration in the Al film slightly. We regard this deposition method as the most appropriate one among the various techniques for epitaxial growth of Al on Si explored so far.

Electron density distribution and disordered crystal structure of 15R-SiAlON, SiAl{sub 4}O{sub 2}N{sub 4}

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

Banno, Hiroki; Hanai, Takaaki; Asaka, Toru

2014-03-15

The crystal structure of SiAl{sub 4}O{sub 2}N{sub 4} was characterized by laboratory X-ray powder diffraction (CuKα{sub 1}). The title compound is trigonal with space group R3-bar m. The hexagonal unit-cell dimensions (Z=3) are a=0.301332(3) nm, c=4.18616(4) nm and V=0.3291825(5) nm{sup 3}. The initial structural model was successfully derived by the charge-flipping method and further refined by the Rietveld method. The final structural model showed the positional disordering of one of the three (Si,Al) sites. The maximum-entropy method-based pattern fitting (MPF) method was used to confirm the validity of the split-atom model, in which conventional structure bias caused by assuming intensitymore » partitioning was minimized. The reliability indices calculated from the MPF were R{sub wp}=5.05%, S (=R{sub wp}/R{sub e})=1.21, R{sub p}=3.77%, R{sub B}=1.29% and R{sub F}=1.01%. The disordered crystal structure was successfully described by overlapping three types of domains with ordered atom arrangements. The distribution of atomic positions in one of the three types of domains can be achieved in the space group R3-bar m. The atom arrangements in the other two types of domains are noncentrosymmetrical with the space group R3m. These two structural configurations are related by the pseudo-symmetry inversion. -- Graphical abstract: A bird's eye view of electron densities up to 75.3% (0.133 nm{sup −3}) of the maximum on the plane parallel to (110) with the corresponding atomic arrangements of SiAl{sub 4}O{sub 2}N{sub 4}. Highlights: • Crystal structure of SiAl{sub 4}O{sub 2}N{sub 4} is determined by laboratory X-ray powder diffraction. • The atom arrangements are represented by the split-atom model. • The maximum-entropy method-based pattern fitting method is used to confirm the validity of the model. • The disordered structure is described by overlapping three types of domains with ordered atom arrangements.« less

Method of using polysilane positive photoresist materials

DOEpatents

Harrah, L.A.; Zeigler, J.M.

1986-05-06

New polysilane copolymers comprise recurring units of --Si(X)(Y)-- and Si(A)(B)--, Si(X)(Y) being different from Si(A)(B), wherein X and Y together have 1-13 carbon atoms, and X and Y each independently is hydrogen, alkyl, cycloalkyl, phenyl, alkylphenyl, or phenylalkyl, with the proviso that only one of X and Y contains a phenyl moiety, or together X and Y are an alkylene group forming a ring with the adjoining Si atom, and wherein A and B together have 3-13 carbon atoms, and A and B each independently is alkyl or cycloalkyl, with the proviso (a) that when one of A and B is ethyl, the other is not methyl or ethyl, and (b) that when one of A ad B is n-propyl and the other is methyl, X and Y are not both methyl. Corresponding homopolysilanes are also provided. Upon ultraviolet irradiation, they photodepolymerize to form volatile products. As a result, they represent a new class of photoresists which enable direct formation of a positive image eliminating the heretofore required development step.

Carbon-hydrogen defects with a neighboring oxygen atom in n-type Si

NASA Astrophysics Data System (ADS)

Gwozdz, K.; Stübner, R.; Kolkovsky, Vl.; Weber, J.

2017-07-01

We report on the electrical activation of neutral carbon-oxygen complexes in Si by wet-chemical etching at room temperature. Two deep levels, E65 and E75, are observed by deep level transient spectroscopy in n-type Czochralski Si. The activation enthalpies of E65 and E75 are obtained as EC-0.11 eV (E65) and EC-0.13 eV (E75). The electric field dependence of their emission rates relates both levels to single acceptor states. From the analysis of the depth profiles, we conclude that the levels belong to two different defects, which contain only one hydrogen atom. A configuration is proposed, where the CH1BC defect, with hydrogen in the bond-centered position between neighboring C and Si atoms, is disturbed by interstitial oxygen in the second nearest neighbor position to substitutional carbon. The significant reduction of the CH1BC concentration in samples with high oxygen concentrations limits the use of this defect for the determination of low concentrations of substitutional carbon in Si samples.

Simulation studies for surfaces and materials strength

NASA Technical Reports Server (NTRS)

Halicioglu, T.

1986-01-01

During this reporting period three investigations were carried out. The first area of research concerned the analysis of the structure-energy relationship in small clusters. This study is very closely related to the improvement of the potential energy functions which are suitable and simple enough to be used in atomistic simulation studies. Parameters obtained from ab initio calculations for dimers and trimers of Al were used to estimate energetics and global minimum energy structures of clusters continuing up to 15 Al atoms. The second research topic addressed modeling of the collision process for atoms impinging on surfaces. In this simulation study qualitative aspects of the O atom collision with a graphite surface were analyzed. Four different O/graphite systems were considered and the aftermath of the impact was analyzed. The final area of investigation was related to the simulation of thin amorphous Si films on crystalline Si substrates. Parameters obtained in an earlier study were used to model an exposed amorphous Si surface and an a-Si/c-Si interface. Structural details for various film thicknesses were investigated at an atomistic level.

Polysilane positive photoresist materials and methods for their use

DOEpatents

Harrah, L.A.; Zeigler, J.M.

1984-04-05

New polysilane copolymers comprise recurring units of -Si(X)(Y)- and Si(A)(B)-, Si(X)(Y) being different from Si(A)(B). X and Y together have 1 to 13 carbon atoms, and X and Y each independently is hydrogen, alkyl, cycloalkyl, phenyl, alkylphenyl, or phenylalkyl, with the proviso that only one of X and Y contains a phenyl moiety, or together X and Y are an alkylene group forming a ring with the adjoining Si atom. A and B together have 3 to 13 carbon atoms, and A and B each independently is alkyl or cycloalkyl, with the proviso that when one of A and B is ethyl, the other is not methyl or ethyl, and that when one of A and B is n-propyl and the other is methyl, X and Y are not both methyl. Corresponding homopolysilanes are also provided. Upon ultraviolet irradiation, they photodepolymerize to form volatile products. As a result, they represent a new class of photoresists which enable direct formation of a positive image eliminating the heretofore required development step.

Method of using polysilane positive photoresist materials

DOEpatents

Harrah, Larry A.; Zeigler, John M.

1986-01-01

New polysilane copolymers comprise recurring units of --Si(X)(Y)-- and Si(A)(B)--, Si(X)(Y) being different from Si(A)(B), wherein X and Y together have 1-13 carbon atoms, and X and Y each independently is hydrogen, alkyl, cycloalkyl, phenyl, alkylphenyl, or phenylalkyl, with the proviso that only one of X and Y contains a phenyl moiety, or together X and Y are an alkylene group forming a ring with the adjoining Si atom, and wherein A and B together have 3-13 carbon atoms, and A and B each independently is alkyl or cycloalkyl, with the proviso (a) that when one of A and B is ethyl, the other is not methyl or ethyl, and (b) that when one of A ad B is n-propyl and the other is methyl, X and Y are not both methyl. Corresponding homopolysilanes are also provided. Upon ultraviolet irradiation, they photodepolymerize to form volatile products. As a result, they represent a new class of photoresists which enable direct formation of a positive image eliminating the heretofore required development step.

Polysilane positive photoresist materials and methods for their use

DOEpatents

Harrah, Larry A.; Zeigler, John M.

1986-01-01

New polysilane copolymers comprise recurring units of --Si(X)(Y)-- and Si(A)(B)--, Si(X)(Y) being different from Si(A)(B), wherein X and Y together have 1-13 carbon atoms, and X and Y each independently is hydrogen, alkyl, cycloalkyl, phenyl, alkylphenyl, or phenylalkyl, with the proviso that only one of X and Y contains a phenyl moiety, or together X and Y are an alkylene group forming a ring with the adjoining Si atom, and wherein A and B together have 3-13 carbon atoms, and A and B each independently is alkyl or cycloalkyl, with the proviso (a) that when one of A and B is ethyl, the other is not methyl or ethyl, and (b) that when one of A and B is n-propyl and the other is methyl, X and Y are not both methyl. Corresponding homopolysilanes are also provided. Upon ultraviolet irradiation, they photodepolymerize to form volatile products. As a result, they represent a new class of photoresists which enable direct formation of a positive image eliminating the heretofore required development step.

Local structure order in Pd 78Cu 6Si 16 liquid

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

Yue, G. Q.; Zhang, Y.; Sun, Y.

2015-02-05

The short-range order (SRO) in Pd 78Cu 6Si 16 liquid was studied by high energy x-ray diffraction and ab initio molecular dynamics (MD) simulations. The calculated pair correlation functions at different temperatures agree well with the experimental results. The partial pair correlation functions from ab intio MD simulations indicate that Si atoms prefer to be uniformly distributed while Cu atoms tend to aggregate. By performing structure analysis using Honeycutt-Andersen index, Voronoi tessellation, and atomic cluster alignment method, we show that the icosahedron and face-centered cubic SRO increase upon cooling. The dominant SRO is the Pd-centered Pd 9Si 2 motif, namelymore » the structure of which motif is similar to the structure of Pd-centered clusters in the Pd 9Si 2 crystal. The study further confirms the existence of trigonal prism capped with three half-octahedra that is reported as a structural unit in Pd-based amorphous alloys. The majority of Cu-centered clusters are icosahedra, suggesting that the presence of Cu is benefit to promote the glass forming ability.« less

Density-functional study of the structures and properties of holmium-doped silicon clusters HoSi n (n = 3-9) and their anions.

PubMed

Hou, Liyuan; Yang, Jucai; Liu, Yuming

2017-04-01

The structures and properties of Ho-doped Si clusters, including their adiabatic electron affinities (AEAs), simulated photoelectron spectra (PESs), stabilities, magnetic moments, and charge-transfer characteristics, were systematically investigated using four density-functional methods. The results show that the double-hybrid functional (which includes an MP2 correlation component) can accurately predict the ground-state structure and properties of Ho-doped Si clusters. The ground-state structures of HoSi n (n = 3-9) are sextuplet electronic states. The structures of these Ho-doped Si clusters (aside from HoSi 7 ) are substitutional. The ground-state structures of HoSi n - are quintuplet electronic states. Their predicted AEAs are in excellent agreement with the experimental ones. The mean absolute error in the theoretical AEAs of HoSi n (n = 4-9) is only 0.04 eV. The simulated PESs for HoSi n - (n = 5-9) are in good agreement with the experimental PESs. Based on its simulated PES and theoretical AEA, we reassigned the experimental PES of HoSi 4 - and obtained an experimental AEA of 2.2 ± 0.1 eV. The dissociation energies of Ho from HoSi n and HoSi n - (n = 3-9) were evaluated to test the relative stabilities of the clusters. HOMO-LUMO gap analysis indicated that doping the Si clusters with the rare-earth metal atom significantly increases their photochemical reactivity. Natural population analysis showed that the magnetic moments of HoSi n (n = 3-9) and their anions derive mainly from the Ho atom. It was also found that the magnetic moments of Ho in the HoSi n clusters are larger than the magnetic moment of an isolated Ho atom.

The pathway to intelligent implants: osteoblast response to nano silicon-doped hydroxyapatite patterning

PubMed Central

Munir, G.; Koller, G.; Di Silvio, L.; Edirisinghe, M. J.; Bonfield, W.; Huang, J.

2011-01-01

Bioactive hydroxyapatite (HA) with addition of silicon (Si) in the crystal structure (silicon-doped hydroxyapatite (SiHA)) has become a highly attractive alternative to conventional HA in bone replacement owing to the significant improvement in the in vivo bioactivity and osteoconductivity. Nanometre-scaled SiHA (nanoSiHA), which closely resembles the size of bone mineral, has been synthesized in this study. Thus, the silicon addition provides an extra chemical cue to stimulate and enhance bone formation for new generation coatings, and the next stage in metallic implantation design is to further improve cellular adhesion and proliferation by control of cell alignment. Topography has been found to provide a powerful set of signals for cells and form contact guidance. Using the recently developed novel technique of template-assisted electrohydrodynamic atomization (TAEA), patterns of pillars and tracks of various dimensions of nanoSiHA were achieved. Modifying the parameters of TAEA, the resolution of pattern structures was controlled, enabling the topography of a substrate to be modified accordingly. Spray time, flow rate and distance between the needle and substrate were varied to improve the pattern formation of pillars and tracks. The 15 min deposition time provided the most consistent patterned topography with a distance of 50 mm and flow rate of 4 µl min−1. A titanium substrate was patterned with pillars and tracks of varying widths, line lengths and distances under the optimized TAEA processing condition. A fast bone-like apatite formation rate was found on nanoSiHA after immersion in simulated body fluid, thus demonstrating its high in vitro bioactivity. Primary human osteoblast (HOB) cells responded to SiHA patterns by stretching of the filopodia between track and pillar, attaching to the apex of the pillar pattern and stretching between two. HOB cells responded to the track pattern by elongating along and between the track, and the length of HOB cells was proportional to the gaps between track patterns, but this relationship was not observed on the pillar patterns. The study has therefore provided an insight for future design of next generation implant surfaces to control and guide cellular responses, while TAEA patterning provides a controllable technique to provide topography to medical implants. PMID:21208969

Atomic and electronic properties of quasi-one-dimensional MOS2 nanowires

PubMed Central

Seivane, Lucas Fernandez; Barron, Hector; Botti, Silvana; Marques, Miguel Alexandre Lopes; Rubio, Ángel; López-Lozano, Xóchitl

2013-01-01

The structural, electronic and magnetic properties of quasi-one-dimensional MoS2 nanowires, passivated by extra sulfur, have been determined using ab initio density-functional theory. The nanostructures were simulated using several different models based on experimental electron microscopy images. It is found that independently of the geometrical details and the coverage of extra sulfur at the Mo-edge, quasi-one-dimensional metallic states are predominant in all the low-energy model structures despite their reduced dimensionality. These metallic states are localized mainly at the edges. However, the electronic and magnetic character of the NWs does not depend only on the S saturation but also on the symmetry configuration of the S edge atoms. Our results show that for the same S saturation the magnetization can be decreased by increasing the pairing of the S and Mo edge atoms. In spite of the observed pairing of S dimers at the Mo-edge, the nanowires do not experience a Peierls-like metal-insulator transition PMID:25429189

Behaviour at high pressure of Rb7NaGa8Si12O40·3H2O (a zeolite with EDI topology): a combined experimental-computational study

NASA Astrophysics Data System (ADS)

Gatta, G. D.; Tabacchi, G.; Fois, E.; Lee, Y.

2016-03-01

The high-pressure behaviour and the P-induced structural evolution of a synthetic zeolite Rb7NaGa8Si12O40·3H2O (with edingtonite-type structure) were investigated both by in situ synchrotron powder diffraction (with a diamond anvil cell and the methanol:ethanol:water = 16:3:1 mixture as pressure-transmitting fluid) up to 3.27 GPa and by ab initio first-principles computational modelling. No evidence of phase transition or penetration of P-fluid molecules was observed within the P-range investigated. The isothermal equation of state was determined; V 0 and K T0 refined with a second-order Birch-Murnaghan equation of state are V 0 = 1311.3(2) Å3 and K T0 = 29.8(7) GPa. The main deformation mechanism (at the atomic scale) in response to the applied pressure is represented by the cooperative rotation of the secondary building units (SBU) about their chain axis (i.e. [001]). The direct consequence of SBU anti-rotation on the zeolitic channels parallel to [001] is the increase in pore ellipticity with pressure, in response to the extension of the major axis and to the contraction of the minor axis of the elliptical channel parallel to [001]. The effect of the applied pressure on the bonding configuration of the extra-framework content is only secondary. A comparison between the P-induced main deformation mechanisms observed in Rb7NaGa8Si12O40·3H2O and those previously found in natural fibrous zeolites is made.

Recommended nomenclature for zeolite minerals: report of the subcommittee on zeolites of the International Mineralogical Association, Commission of New Minerals and Mineral Names

USGS Publications Warehouse

Coombs, D.S.; Alberti, A.; Armbruster, T.; Artioli, G.; Colella, C.; Galli, E.; Grice, Joel D.; Liebau, F.; Mandarino, J.A.; Minato, H.; Nickel, E.H.; Passaglia, E.; Peacor, D.R.; Quartieri, S.; Rinaldi, R.; Ross, M.; Sheppard, R.A.; Tillmanns, E.; Vezzalini, G.

1998-01-01

This report embodies recommendations on zeolite nomenclature approved by the International Mineralogical Association Commission of New Minerals and Mineral Names. In a working definition of a zeolite mineral used for review, interrupted tetrahedral framework structures are accepted where other zeolitic properties prevail, and complete substitution by elements other than Si and Al is allowed. Separate species are recognized in topologically distinctive compositional series in which different extra-framework cations are the most abundance in atomic proportions. To name these, the appropriate chemical symbol is attached by a hyphen to the series name as a suffix except for the names harmotome, pollucite and wairakite in the phillipsite and analcime series. Differences in space-group symmetry and in order-disorder relationships in zeolites having the same topologically distinctive framework do not in general provide adequate grounds for recognition of separate species. Zeolite species are not to be distinguished solely on Si:Al ratio except for heulandite (Si:Al < 4.0) and clinoptilolite (Si:Al ??? 4.0). Dehydration, partial hydration, and over-hydration are not sufficient grounds for the recognition of separate species of zeolites. Use of the term 'ideal formula' should be avoided in referring to a simplified or averaged formula of a zeolite. Newly recognized species in compositional series are as follows: brewsterite-Sr.-Ba: chabazite-Ca.-Na.-K; clinoptilolite-K, -Na, -Ca: dachiardite-Ca, -Na; erionite-K, -Ca: faujasite-Na, -Ca, -Na: paulingite-K. -Ca; phillipsite-Na, -Ca, -Ka; stilbite-Ca, -Na. Key references, type locality, origin of name, chemical data. IZA structure-type symbols, space-group symmetry; unit-cell dimensions, and comments on structure are listed for 13 compositional series, 82 accepted zeolite mineral species, and three of doubtful status. Herschelite, leonhardite, svetlozarite, and wellsite are discredited as mineral species names. Obsolete and discredited names are listed.

Template-directed atomically precise self-organization of perfectly ordered parallel cerium silicide nanowire arrays on Si(110)-16 × 2 surfaces.

PubMed

Hong, Ie-Hong; Liao, Yung-Cheng; Tsai, Yung-Feng

2013-11-05

The perfectly ordered parallel arrays of periodic Ce silicide nanowires can self-organize with atomic precision on single-domain Si(110)-16 × 2 surfaces. The growth evolution of self-ordered parallel Ce silicide nanowire arrays is investigated over a broad range of Ce coverages on single-domain Si(110)-16 × 2 surfaces by scanning tunneling microscopy (STM). Three different types of well-ordered parallel arrays, consisting of uniformly spaced and atomically identical Ce silicide nanowires, are self-organized through the heteroepitaxial growth of Ce silicides on a long-range grating-like 16 × 2 reconstruction at the deposition of various Ce coverages. Each atomically precise Ce silicide nanowire consists of a bundle of chains and rows with different atomic structures. The atomic-resolution dual-polarity STM images reveal that the interchain coupling leads to the formation of the registry-aligned chain bundles within individual Ce silicide nanowire. The nanowire width and the interchain coupling can be adjusted systematically by varying the Ce coverage on a Si(110) surface. This natural template-directed self-organization of perfectly regular parallel nanowire arrays allows for the precise control of the feature size and positions within ±0.2 nm over a large area. Thus, it is a promising route to produce parallel nanowire arrays in a straightforward, low-cost, high-throughput process.

Template-directed atomically precise self-organization of perfectly ordered parallel cerium silicide nanowire arrays on Si(110)-16 × 2 surfaces

PubMed Central

2013-01-01

The perfectly ordered parallel arrays of periodic Ce silicide nanowires can self-organize with atomic precision on single-domain Si(110)-16 × 2 surfaces. The growth evolution of self-ordered parallel Ce silicide nanowire arrays is investigated over a broad range of Ce coverages on single-domain Si(110)-16 × 2 surfaces by scanning tunneling microscopy (STM). Three different types of well-ordered parallel arrays, consisting of uniformly spaced and atomically identical Ce silicide nanowires, are self-organized through the heteroepitaxial growth of Ce silicides on a long-range grating-like 16 × 2 reconstruction at the deposition of various Ce coverages. Each atomically precise Ce silicide nanowire consists of a bundle of chains and rows with different atomic structures. The atomic-resolution dual-polarity STM images reveal that the interchain coupling leads to the formation of the registry-aligned chain bundles within individual Ce silicide nanowire. The nanowire width and the interchain coupling can be adjusted systematically by varying the Ce coverage on a Si(110) surface. This natural template-directed self-organization of perfectly regular parallel nanowire arrays allows for the precise control of the feature size and positions within ±0.2 nm over a large area. Thus, it is a promising route to produce parallel nanowire arrays in a straightforward, low-cost, high-throughput process. PMID:24188092

Location and Electronic Nature of Phosphorus in the Si Nanocrystal − SiO2 System

PubMed Central

König, Dirk; Gutsch, Sebastian; Gnaser, Hubert; Wahl, Michael; Kopnarski, Michael; Göttlicher, Jörg; Steininger, Ralph; Zacharias, Margit; Hiller, Daniel

2015-01-01

Up to now, no consensus exists about the electronic nature of phosphorus (P) as donor for SiO2-embedded silicon nanocrystals (SiNCs). Here, we report on hybrid density functional theory (h-DFT) calculations of P in the SiNC/SiO2 system matching our experimental findings. Relevant P configurations within SiNCs, at SiNC surfaces, within the sub-oxide interface shell and in the SiO2 matrix were evaluated. Atom probe tomography (APT) and its statistical evaluation provide detailed spatial P distributions. For the first time, we obtain ionisation states of P atoms in the SiNC/SiO2 system at room temperature using X-ray absorption near edge structure (XANES) spectroscopy, eliminating structural artefacts due to sputtering as occurring in XPS. K energies of P in SiO2 and SiNC/SiO2 superlattices (SLs) were calibrated with non-degenerate P-doped Si wafers. results confirm measured core level energies, connecting and explaining XANES spectra with h-DFT electronic structures. While P can diffuse into SiNCs and predominantly resides on interstitial sites, its ionization probability is extremely low, rendering P unsuitable for introducing electrons into SiNCs embedded in SiO2. Increased sample conductivity and photoluminescence (PL) quenching previously assigned to ionized P donors originate from deep defect levels due to P. PMID:25997696

Ab initio and kinetic Monte Carlo study of lithium diffusion in LiSi, Li12Si7, Li13Si5 and Li15Si4

NASA Astrophysics Data System (ADS)

Moon, Janghyuk; Lee, Byeongchan; Cho, Maenghyo; Cho, Kyeongjae

2016-10-01

The kinetics of lithium atoms in various Li-Si binary compounds are investigated using density functional theory calculations and kinetic Monte Carlo calculations. The values of the Li migration energy barriers are identified by NEB calculations with vacancy-mediated, interstitial and exchange migration mechanisms in crystalline LiSi, Li12Si7, Li13Si4, and Li15Si4. A comparison of these NEB results shows that the vacancy-mediated Li migration is identified as the dominant diffusion mechanisms in Li-Si compounds. The diffusion coefficients of Li in Li-Si compounds at room temperature are determined by KMC simulation. From the KMC results, the recalculated migration energy barriers in LiSi, Li12Si7, Li13Si4, and Li15Si4 correspond to 0.306, 0.301, 0.367 and 0.320 eV, respectively. Compared to the Li migration energy barrier of 0.6 eV in crystalline Si, the drastic reduction in the Li migration energy barriers in the lithiated silicon indicates that the initial lithiation of the Si anode is the rate-limiting step. Furthermore, it is also found that Si migration is possible in Li-rich configurations. On the basis of these findings, the underlying mechanisms of kinetics on the atomic scale details are elucidated.

Electronic structure of clathrates Bax@AlySi46-y ; thermoelectric devices

NASA Astrophysics Data System (ADS)

Eguchi, Haruki; Nagano, Takatoshi; Takenaka, Hiroyuki; Tsumuraya, Kazuo

2002-03-01

Clathrates have received much attention as a candidate of high performance thermoelectric devices. This is because they have a) low thermal conductivity due to rattle effect of the alkali or heavy alkali-earth metals such as Ba atoms in the cages of clusters of the clathrates, and b) adjustablity of the Fermi levels through replacement of frame Si atoms with acceptor Al atoms and addition of the cage atoms as donors. We present the dispersion curves with LDA and GGA approximations for the exchange correlation of electrons using the planewave based pseudopotential methods and predict the electronic properties of the clathrates.

Correlation of reaction sites during the chlorine extraction by hydrogen atom from Cl /Si(100)-2×1

NASA Astrophysics Data System (ADS)

Hsieh, Ming-Feng; Chung, Jen-Yang; Lin, Deng-Sung; Tsay, Shiow-Fon

2007-07-01

The Cl abstraction by gas-phase H atoms from a Cl-terminated Si(100) surface was investigated by scanning tunneling microscopy (STM), high-resolution core level photoemission spectroscopy, and computer simulation. The core level measurements indicate that some additional reactions occur besides the removal of Cl. The STM images show that the Cl-extracted sites disperse randomly in the initial phase of the reaction, but form small clusters as more Cl is removed, indicating a correlation between Cl-extracted sites. These results suggest that the hot-atom process may occur during the atom-adatom collision.

Atomic oxygen effects on boron nitride and silicon nitride: A comparison of ground based and space flight data

NASA Technical Reports Server (NTRS)

Cross, J. B.; Lan, E. H.; Smith, C. A.; Whatley, W. J.

1990-01-01

The effects of atomic oxygen on boron nitride (BN) and silicon nitride (Si3N4) were evaluated in a low Earth orbit (LEO) flight experiment and in a ground based simulation facility. In both the inflight and ground based experiments, these materials were coated on thin (approx. 250A) silver films, and the electrical resistance of the silver was measured in situ to detect any penetration of atomic oxygen through the BN and Si3N4 materials. In the presence of atomic oxygen, silver oxidizes to form silver oxide, which has a much higher electrical resistance than pure silver. Permeation of atomic oxygen through BN, as indicated by an increase in the electrical resistance of the silver underneath, was observed in both the inflight and ground based experiments. In contrast, no permeation of atomic oxygen through Si3N4 was observed in either the inflight or ground based experiments. The ground based results show good qualitative correlation with the LEO flight results, indicating that ground based facilities such as the one at Los Alamos National Lab can reproduce space flight data from LEO.

A comparison of ground-based and space flight data: Atomic oxygen reactions with boron nitride and silicon nitride

NASA Technical Reports Server (NTRS)

Cross, J. B.; Lan, E. H.; Smith, C. A.; Whatley, W. J.; Koontz, S. L.

1990-01-01

The effects of atomic oxygen on boron nitride (BN) and silicon nitride (Si3N4) have been studied in low Earth orbit (LEO) flight experiments and in a ground-based simulation facility at Los Alamos National Laboratory. Both the in-flight and ground-based experiments employed the materials coated over thin (approx 250 Angstrom) silver films whose electrical resistance was measured in situ to detect penetration of atomic oxygen through the BN and Si3N4 materials. In the presence of atomic oxygen, silver oxidizes to form silver oxide, which has a much higher electrical resistance than pure silver. Permeation of atomic oxygen through BN, as indicated by an increase in the electrical resistance of the silver underneath, was observed in both the in-flight and ground-based experiments. In contrast, no permeation of atomic oxygen through Si3N4 was observed in either the in-flight or ground-based experiments. The ground-based results show good qualitative correlation with the LEO flight results, thus validating the simulation fidelity of the ground-based facility in terms of reproducing LEO flight results.

A computational study on the energetics and mechanisms for the dissociative adsorption of SiHx(x = 1-4) on W(1 1 1) surface

NASA Astrophysics Data System (ADS)

Lin, Y. H.; Raghunath, P.; Lin, M. C.

2016-01-01

The adsorption and dissociation mechanisms of SiHx(x = 1-4) species on W(1 1 1) surface have been investigated by using the periodic density functional theory with the projector-augmented wave approach. The adsorption of all the species on four surface sites: top (T), bridge (B), shallow (S), and deep (D) sites have been analyzed. For SiH4 on a top site, T-SiH4(a), it is more stable with an adsorption energy of 2.6 kcal/mol. For SiH3, the 3-fold shallow site is most favorable with adsorption energy of 46.0 kcal/mol. For SiH2, its adsorption on a bridge site is most stable with 73.0 kcal/mol binding energy, whereas for SiH and Si the most stable adsorption configurations are on 3-fold deep sites with very high adsorption energies, 111.8 and 134.7 kcal/mol, respectively. The potential energy surfaces for the dissociative adsorption of all SiHx species on the W(1 1 1) surface have been constructed using the CINEB method. The barriers for H-atom migration from SiHx(a) to its neighboring W atoms, preferentially on B-sites, were predicted to be 0.4, 1.0, 4.5 and, 8.0 kcal/mol, respectively, for x = 4, 3, 2, and 1, respectively. The adsorption energy of the H atom on a bridge site on the clean W(1 1 1) surface was predicted to be 65.9 kcal/mol, which was found to be slightly affected by the co-adsorption of SiHx-1 within ± 1 kcal/mol.

Microcrystalline silicon growth for heterojunction solar cells

NASA Technical Reports Server (NTRS)

Leung, D. C.; Iles, P. A.; Fang, P. H.

1984-01-01

Microcrystalline Si (m-Si) films with a 1.7eV energy bandgap and crystal size of several hundred A were e-beam evaporated on single crystalline Si (c-Si) to form a heterojunction with the substrate, or a window layer to a single crystalline p-n junction (heteroface structure). The goal was to enhance Voc by such uses of the larger bandgap m-Si, with the intriguing prospect of forming heterostructures with exact lattice match on each layer. The heterojunction structure was affected by interface and shunting problems and the best Voc achieved was only 482mV, well below that of single crystal Si homojunctions. The heteroface structure showed promise for some of the samples with p m-Si/p-n structure (the complementary structure did not show any improvement). Although several runs with different deposition conditions were run, the results were inconsistent. Any Voc enhancement obtained was too small to compensate for the current loss due to the extra absorption and poor carrier transport properties of the m-Si film.

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

NASA Technical Reports Server (NTRS)

Fiske, Peter S.

2006-01-01

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

Shock and Release Data on Forsterite (Mg2SiO4) Single Crystals

NASA Astrophysics Data System (ADS)

Root, S.; Townsend, J. P.; Shulenburger, L.; Davies, E.; Kraus, R. G.; Spaulding, D.; Stewart, S. T.; Jacobsen, S. B.; Mattsson, T. R.

2016-12-01

The Kepler mission has discovered numerous extra-solar rocky planets with sizes ranging from Earth-size to the super-Earths with masses 40 times larger than Earth. The solid solution series of (Mg, Fe)2SiO4 (olivine) is a major component in the mantle of Earth and likely these extra-solar rocky planets. However, understanding how the (Mg, Fe)2SiO4 system behaves at Earth like and super-Earth like pressures is still unknown. Using Sandia's Z machine facility, we shock compress single crystal forsterite, the Mg end-member of the olivine series. Solid aluminum flyers are accelerated up to 28 km/s to generate steady shock states up to 950 GPa. Release states from the Hugoniot are determined as well. In addition to experiments, we perform density functional theory (DFT) calculations to examine the potential phases along the Mg2SiO4 Hugoniot. We compare our results to other recent shock experiments on forsterite. Sandia National Laboratories is a multiprogram laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under Contract No. DE-AC04-94AL85000. This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.

Fusion of deformed nuclei in the reactions of 76Ge+150Nd and 28Si+198Pt at the Coulomb barrier region

NASA Astrophysics Data System (ADS)

Nishio, K.; Ikezoe, H.; Mitsuoka, S.; Lu, J.

2000-07-01

Evaporation residue cross sections for 28Si+198Pt and 76Ge+150Nd, both of which form a compound nucleus 226U, were measured in the vicinity of the Coulomb barrier. The measurement gives direct evidence that the system really fuses together to form a fully equilibrated compound nucleus. For the 28Si+198Pt reaction, we have measured the fission fragments to determine the fusion cross section by taking advantage of the highly fissile character of 226U. The evaporation residue cross section and the fusion cross section for 28Si+198Pt allowed us to investigate the deexcitation process (exit channel) of the compound nucleus 226U, and the parameters entering in a statistical model calculation could be determined. By estimating the deexcitation of the compound nucleus 226U with the statistical model, the effect of the deformed nucleus 150Nd on the fusion reaction 76Ge+150Nd was extracted. The experimental data indicated that there is more than 13 MeV extra-extra-push energy for the system to fuse together when the projectile 76Ge collides at the tip of the deformed 150Nd nucleus. On the contrary, for the side collision which is more compact in configuration than the tip collision, no fusion hindrance is suggested.

Quantum conductance oscillation in linear monatomic silicon chains

NASA Astrophysics Data System (ADS)

Liu, Fu-Ti; Cheng, Yan; Yang, Fu-Bin; Chen, Xiang-Rong

2014-02-01

The conductance of linear silicon atomic chains with n=1-8 atoms sandwiched between Au electrodes is investigated by using the density functional theory combined with non-equilibrium Green's function. The results show that the conductance oscillates with a period of two atoms as the number of atoms in the chain is varied. We optimize the geometric structure of nanoscale junctions in different distances, and obtain that the average bond-length of silicon atoms in each chain at equilibrium positions is 2.15±0.03 Å. The oscillation of average Si-Si bond-length can explain the conductance oscillation from the geometric structure of atomic chains. We calculate the transmission spectrum of the chains in the equilibrium positions, and explain the conductance oscillation from the electronic structure. The transport channel is mainly contributed by px and py orbital electrons of silicon atoms. The even-odd oscillation is robust under external voltage up to 1.2 V.

Band alignment of atomic layer deposited SiO2 and HfSiO4 with (\\bar{2}01) β-Ga2O3

NASA Astrophysics Data System (ADS)

Carey, Patrick H., IV; Ren, Fan; Hays, David C.; Gila, Brent P.; Pearton, Stephen J.; Jang, Soohwan; Kuramata, Akito

2017-07-01

The valence band offset at both SiO2/β-Ga2O3 and HfSiO4/β-Ga2O3 heterointerfaces was measured using X-ray photoelectron spectroscopy. Both dielectrics were deposited by atomic layer deposition (ALD) onto single-crystal β-Ga2O3. The bandgaps of the materials were determined by reflection electron energy loss spectroscopy as 4.6 eV for Ga2O3, 8.7 eV for Al2O3 and 7.0 eV for HfSiO4. The valence band offset was determined to be 1.23 ± 0.20 eV (straddling gap, type I alignment) for ALD SiO2 on β-Ga2O3 and 0.02 ± 0.003 eV (also type I alignment) for HfSiO4. The respective conduction band offsets were 2.87 ± 0.70 eV for ALD SiO2 and 2.38 ± 0.50 eV for HfSiO4, respectively.

Effect of flash lamp annealing on electrical activation in boron-implanted polycrystalline Si thin films

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

Do, Woori; Jin, Won-Beom; Choi, Jungwan

2014-10-15

Highlights: • Intensified visible light irradiation was generated via a high-powered Xe arc lamp. • The disordered Si atomic structure absorbs the intensified visible light. • The rapid heating activates electrically boron-implanted Si thin films. • Flash lamp heating is applicable to low temperature polycrystalline Si thin films. - Abstract: Boron-implanted polycrystalline Si thin films on glass substrates were subjected to a short duration (1 ms) of intense visible light irradiation generated via a high-powered Xe arc lamp. The disordered Si atomic structure absorbs the intense visible light resulting from flash lamp annealing. The subsequent rapid heating results in themore » electrical activation of boron-implanted Si thin films, which is empirically observed using Hall measurements. The electrical activation is verified by the observed increase in the crystalline component of the Si structures resulting in higher transmittance. The feasibility of flash lamp annealing has also been demonstrated via a theoretical thermal prediction, indicating that the flash lamp annealing is applicable to low-temperature polycrystalline Si thin films.« less

Real time dynamics of Si magic clusters mediating phase transformation: Si(111)-(1 × 1) to (7 × 7) reconstruction revisited

NASA Astrophysics Data System (ADS)

Ong, Wei Jie; Tok, Eng Soon

2012-07-01

Using Scanning Tunneling Microscope (STM), we show that the surface undergoes phase transformation from disordered "1 × 1" to (7 × 7) reconstruction which is mediated by the formation of Si magic clusters. Mono-disperse Si magic clusters of size ~ 13.5 ± 0.5 Å can be formed by heating the Si(111) surface to 1200 °C and quenching it to room temperature at cooling rates of at least 100 °C/min. The structure consists of 3 tetra-clusters of size ~ 4.5 Ǻ similar to the Si magic clusters that were formed from Si adatoms deposited by Si solid source on Si(111)-(7 × 7) [1]. Using real time STM scanning to probe the surface at ~ 400 °C, we show that Si magic clusters pop up from the (1 × 1) surface and form spontaneously during the phase transformation. This is attributed to the difference in atomic density between "disordered 1 × 1" and (7 × 7) surface structures which lead to the release of excess Si atoms onto the surface as magic clusters.

Alkylation of Silicon(111) surfaces

NASA Astrophysics Data System (ADS)

Rivillon, S.; Chabal, Y. J.

2006-03-01

Methylation of chlorine-terminated silicon (111) (Si-Cl) is investigated by Infra Red Absorption Spectroscopy (IRAS). Starting from an atomically flat H-terminated Si(111), the surface is first chlorinated by a gas phase process, then methylated using a Grignard reagent. Methyl groups completely replace Cl, and are oriented normal to the surface. The surface remains atomically flat with no evidence of etching.

Effectiveness of plasma and radical control for the low temperature synthesis and properties of a-SiNx:H films using RF-near microwave PECVD

NASA Astrophysics Data System (ADS)

Sahu, Bibhuti Bhusan; Toyoda, Hirotaka; Han, Jeon Geon

2018-02-01

By mixing and alternating power conditions of radio frequency and microwave plasma sources, a detailed study of a-SiNx:H films in the SiH4/N2 plasma enhanced chemical vapour deposition processes is undertaken. Data reveal a remarkable coherence between the deposition conditions, material's quality, bond densities, optical property, and stoichiometry of the films. The film composition can simply vary from Si-rich to N-rich by incorporating suitable plasma and atomic radical parameters. Highly transparent and wide bandgap films with N to Si and N to H atomic ratios up to ˜2.3 and 3.1, respectively, are prepared by controlling the plasma parameters and radicals. The presented results pave the way for dual frequency PECVD utilization in a-SiNx:H films for their use in controlled-bandgap nanodevices and light emitting applications.

The Effects of Film Thickness and Evaporation Rate on Si-Cu Thin Films for Lithium Ion Batteries.

PubMed

Polat, B Deniz; Keles, Ozgul

2015-12-01

The reversible cyclability of Si based composite anodes is greatly improved by optimizing the atomic ratio of Si/Cu, the thickness and the evaporation rates of films fabricated by electron beam deposition method. The galvanostatic test results show that 500 nm thick flim, having 10%at. Cu-90%at. Si, deposited with a moderate evaporation rate (10 and 0.9 Å/s for Si and Cu respectively) delivers 2642.37 mAh g(-1) as the first discharge capacity with 76% Coulombic efficiency. 99% of its initial capacity is retained after 20 cycles. The electron conductive pathway and high mechanical tolerance induced by Cu atoms, the low electrical resistivity of the film due to Cu3Si particles, and the homogeneously distributed nano-sized/amorphous particles in the composite thin film could explain this outstanding electrochemical performance of the anode.

Strategies for alignment and e-beam contact to buried atomic-precision devices in Si

NASA Astrophysics Data System (ADS)

Wyrick, Jonathan; Namboodiri, Pradeep; Wang, Xiqiao; Murray, Roy; Hagmann, Joseph; Li, Kai; Stewart, Michael; Richter, Curt; Silver, Richard

STM based hydrogen lithography has proven to be a viable route to fabrication of atomic-precision electronic devices. The strength of this technique is the ability to control the lateral placement of phosphorus atoms in a single atomic layer of Si with sub-nanometer resolution. However, because of limitations in the rate at which a scanning probe can pattern a device, as well as the ultimate size of contacts that can be fabricated (on the order of a micron in length), making electrical contact to STM fabricated devices encased in Si is nontrivial. One commonly implemented solution to this challenge is to choose the exact location on a Si surface where a device is to be patterned by STM and to design fiducials to aid in navigating the probe to that predetermined location. We present results from an alternate strategy for contacting buried devices based on performing the STM lithography fabrication first, and determination of the buried structure location after the fact using topographically identifiable STM fabricated fiducials. AFM, scanning capacitance, and peak force Kelvin microscopy as well as optical microscopy techniques are evaluated as a means for device relocation and to quantify the comparative accuracy of these techniques.

Synthesis of micro-sized interconnected Si-C composites

DOEpatents

Wang, Donghai; Yi, Ran; Dai, Fang

2016-02-23

Embodiments provide a method of producing micro-sized Si--C composites or doped Si--C and Si alloy-C with interconnected nanoscle Si and C building blocks through converting commercially available SiO.sub.x (0

Formation of atomically ordered and chemically selective Si-O-Ti monolayer on Si0.5Ge0.5(110) for a MIS structure via H2O2(g) functionalization.

PubMed

Park, Sang Wook; Choi, Jong Youn; Siddiqui, Shariq; Sahu, Bhagawan; Galatage, Rohit; Yoshida, Naomi; Kachian, Jessica; Kummel, Andrew C

2017-02-07

Si 0.5 Ge 0.5 (110) surfaces were passivated and functionalized using atomic H, hydrogen peroxide (H 2 O 2 ), and either tetrakis(dimethylamino)titanium (TDMAT) or titanium tetrachloride (TiCl 4 ) and studied in situ with multiple spectroscopic techniques. To passivate the dangling bonds, atomic H and H 2 O 2 (g) were utilized and scanning tunneling spectroscopy (STS) demonstrated unpinning of the surface Fermi level. The H 2 O 2 (g) could also be used to functionalize the surface for metal atomic layer deposition. After subsequent TDMAT or TiCl 4 dosing followed by a post-deposition annealing, scanning tunneling microscopy demonstrated that a thermally stable and well-ordered monolayer of TiO x was deposited on Si 0.5 Ge 0.5 (110), and X-ray photoelectron spectroscopy verified that the interfaces only contained Si-O-Ti bonds and a complete absence of GeO x . STS measurements confirmed a TiO x monolayer without mid-gap and conduction band edge states, which should be an ideal ultrathin insulating layer in a metal-insulator-semiconductor structure. Regardless of the Ti precursors, the final Ti density and electronic structure were identical since the Ti bonding is limited by the high coordination of Ti to O.

Surface Phenomena During Plasma-Assisted Atomic Layer Etching of SiO2.

PubMed

Gasvoda, Ryan J; van de Steeg, Alex W; Bhowmick, Ranadeep; Hudson, Eric A; Agarwal, Sumit

2017-09-13

Surface phenomena during atomic layer etching (ALE) of SiO 2 were studied during sequential half-cycles of plasma-assisted fluorocarbon (CF x ) film deposition and Ar plasma activation of the CF x film using in situ surface infrared spectroscopy and ellipsometry. Infrared spectra of the surface after the CF x deposition half-cycle from a C 4 F 8 /Ar plasma show that an atomically thin mixing layer is formed between the deposited CF x layer and the underlying SiO 2 film. Etching during the Ar plasma cycle is activated by Ar + bombardment of the CF x layer, which results in the simultaneous removal of surface CF x and the underlying SiO 2 film. The interfacial mixing layer in ALE is atomically thin due to the low ion energy during CF x deposition, which combined with an ultrathin CF x layer ensures an etch rate of a few monolayers per cycle. In situ ellipsometry shows that for a ∼4 Å thick CF x film, ∼3-4 Å of SiO 2 was etched per cycle. However, during the Ar plasma half-cycle, etching proceeds beyond complete removal of the surface CF x layer as F-containing radicals are slowly released into the plasma from the reactor walls. Buildup of CF x on reactor walls leads to a gradual increase in the etch per cycle.

Liquid-phase growth of few-layered graphene on sapphire substrates using SiC micropowder source

NASA Astrophysics Data System (ADS)

Maruyama, Takahiro; Yamashita, Yutaka; Saida, Takahiro; Tanaka, Shin-ichiro; Naritsuka, Shigeya

2017-06-01

We demonstrated direct synthesis of graphene films consisting of a few layers (few-layered graphene) on sapphire substrates by liquid-phase growth (LPG), using liquid Ga as the melt and SiC micropowder as the source material. When the dissolution temperature was above 700 °C, almost all Si atoms of SiC diffused into the Ga melt and only carbon atoms remained at the interface beneath the liquid Ga. Above 800 °C, X-ray photoelectron spectra showed that most of the remaining carbon was graphitized. When the dissolution temperature was 1000 °C, Raman spectra showed that few-layered graphene films grew on the sapphire substrates.

Oxidation of Ti silicide surfaces

NASA Astrophysics Data System (ADS)

Cros, A.; Pirri, C.; Derrien, J.

1985-04-01

The oxidation of clean Ti suicide surface prepared under ultra high vacuum conditions, has been studied by ultraviolet and X-ray photo-emission spectroscopy techniques. At room temperature, the oxide overlayer is composed of both TiO 2 and SiO 2. An annealing at 400-600°C provokes the reduction of TiO 2 in the form of Ti suboxide while the liberated oxygen atoms bond to Si. This is not due to the presence of Si atoms and is rather an intrinsic property of native TiO 2. The simultaneous presence at high temperature of both SiO 2 and Ti suboxide is attributed to the existence of a rate limiting process due to diffusion barriers.

Mechanism of formation of the response of a hydrogen gas sensor based on a silicon MOS diode

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

Gaman, V. I.; Balyuba, V. I.; Gritsyk, V. Yu.

2008-03-15

Experimental data on the dependence of the flat-band voltage and relaxation time for the capacitance of the space-charge region in an MOS diode (Pd-SiO{sub 2}-n-Si) on the hydrogen concentration in a hydrogen/air gaseous mixture are discussed. It is assumed that variation in the flat-band voltage U{sub fb} in an MOS structure with the thickness d = 369 nm subjected to a hydrogen/air gaseous mixture can be accounted for by the formation of dipoles in the Pd-SiO{sub 2} gap due to polarization of hydrogen atoms (H{sub a}). An analytical expression describing the dependence of variation in the flat-band voltage {Delta}U{sub fb}more » on the hydrogen concentration n{sub H{sub 2}} was derived. In MOS structures with d {<=} 4 nm (or MOS diodes), the value of {Delta}U{sub fb} is mainly controlled by passivation of the centers responsible for the presence of the surface acceptor-type centers at the SiO{sub 2}-n-Si interface by hydrogen atoms. Analytical expressions describing the dependences of {Delta}U{sub fb} and the capacitance relaxation time in the space-charge region on n{sub H{sub 2}} are derived. The values of the density of adsorption centers and the adsorption heat for hydrogen atoms at the Pd-SiO{sub 2} and SiO{sub 2}-n-Si interfaces are found.« less

Mechanism of formation of the response of a hydrogen gas sensor based on a silicon MOS diode

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

Gaman, V. I.; Balyuba, V. I.; Gritsyk, V. Yu.

2008-03-15

Experimental data on the dependence of the flat-band voltage and relaxation time for the capacitance of the space-charge region in an MOS diode (Pd-SiO{sub 2}-n-Si) on the hydrogen concentration in a hydrogen/air gaseous mixture are discussed. It is assumed that variation in the flat-band voltage U{sub fb} in an MOS structure with the thickness d = 369 nm subjected to a hydrogen/air gaseous mixture can be accounted for by the formation of dipoles in the Pd-SiO{sub 2} gap due to polarization of hydrogen atoms (H{sub a}). An analytical expression describing the dependence of variation in the flat-band voltage {delta}U{sub fb}more » on the hydrogen concentration n{sub H2} was derived. In MOS structures with d {<=} 4 nm (or MOS diodes), the value of {delta}U{sub fb} is mainly controlled by passivation of the centers responsible for the presence of the surface acceptor-type centers at the SiO{sub 2}-n-Si interface by hydrogen atoms. Analytical expressions describing the dependences of {delta}U{sub fb} and the capacitance relaxation time in the space-charge region on n{sub H2} are derived. The values of the density of adsorption centers and the adsorption heat for hydrogen atoms at the Pd-SiO{sub 2} and SiO{sub 2}-n-Si interfaces are found.« less

Metallic Properties of the Si(111) - 5 × 2 - Au Surface from Infrared Plasmon Polaritons and Ab Initio Theory.

PubMed

Hötzel, Fabian; Seino, Kaori; Huck, Christian; Skibbe, Olaf; Bechstedt, Friedhelm; Pucci, Annemarie

2015-06-10

The metal-atom chains on the Si(111) - 5 × 2 - Au surface represent an exceedingly interesting system for the understanding of one-dimensional electrical interconnects. While other metal-atom chain structures on silicon suffer from metal-to-insulator transitions, Si(111) - 5 × 2 - Au stays metallic at least down to 20 K as we have proven by the anisotropic absorption from localized plasmon polaritons in the infrared. A quantitative analysis of the infrared plasmonic signal done here for the first time yields valuable band structure information in agreement with the theoretically derived data. The experimental and theoretical results are consistently explained in the framework of the atomic geometry, electronic structure, and IR spectra of the recent Kwon-Kang model.

Ab initio investigation of competing antiferromagnetic structures in low Si-content FeMn(PSi) alloy

NASA Astrophysics Data System (ADS)

Li, Guijiang; Eriksson, Olle; Johansson, Börje; Vitos, Levente

2016-06-01

The antiferromagnetic structures of a low Si-content FeMn(PSi) alloy were investigated by first principles calculations. One possible antiferromagnetic structure in supercell along the c-axis was revealed in FeMnP0.75Si0.25 alloy. It was found that atomic disorder occupation between Fe atom on 3f and Mn atoms on 3g sites is responsible for the formation of antiferromagnetic structures. Furthermore the magnetic competition and the coupling between possible AFM supercells along the c and a-axis can promote a non-collinear antiferromagnetic structure. These theoretical investigations help to deeply understand the magnetic order in FeMn(PSi) alloys and benefit to explore the potential magnetocaloric materials in Fe2P-type alloys.

Mechanical properties of Fe rich Fe-Si alloys: ab initio local bulk-modulus viewpoint

NASA Astrophysics Data System (ADS)

Bhattacharya, Somesh Kr; Kohyama, Masanori; Tanaka, Shingo; Shiihara, Yoshinori; Saengdeejing, Arkapol; Chen, Ying; Mohri, Tetsuo

2017-11-01

Fe-rich Fe-Si alloys show peculiar bulk-modulus changes depending on the Si concentration in the range of 0-15 at.%Si. In order to clarify the origin of this phenomenon, we have performed density-functional theory calculations of supercells of Fe-Si alloy models with various Si concentrations. We have applied our recent techniques of ab initio local energy and local stress, by which we can obtain a local bulk modulus of each atom or atomic group as a local constituent of the cell-averaged bulk modulus. A2-phase alloy models are constructed by introducing Si substitution into bcc Fe as uniformly as possible so as to prevent mutual neighboring, while higher Si concentrations over 6.25 at.%Si lead to contacts between SiFe8 cubic clusters via sharing corner Fe atoms. For 12.5 at.%Si, in addition to an A2 model, we deal with partial D03 models containing local D03-like layers consisting of edge-shared SiFe8 cubic clusters. For the cell-averaged bulk modulus, we have successfully reproduced the Si-concentration dependence as a monotonic decrease until 11.11 at.%Si and a recovery at 12.5 at.%Si. The analysis of local bulk moduli of SiFe8 cubic clusters and Fe regions is effective to understand the variations of the cell-averaged bulk modulus. The local bulk moduli of Fe regions become lower for increasing Si concentration, due to the suppression of bulk-like d-d bonding states in narrow Fe regions. For higher Si concentrations till 11.11 at.%Si, corner-shared contacts or 1D chains of SiFe8 clusters lead to remarkable reduction of local bulk moduli of the clusters. At 12 at.%Si, on the other hand, two- or three-dimensional arrangements of corner- or edge-shared SiFe8 cubic clusters show greatly enhanced local bulk moduli, due to quite different bonding nature with much stronger p-d hybridization. The relation among the local bulk moduli, local electronic and magnetic structures, and local configurations such as connectivity of SiFe8 clusters and Fe-region sizes has been analyzed. The ab initio local stress has opened the way for obtaining accurate local elastic properties reflecting local valence-electron behaviors.

(Tl, Au)/Si(1 1 1){\\sqrt7 \\times \\sqrt7} 2D compound: an ordered array of identical Au clusters embedded in Tl matrix

NASA Astrophysics Data System (ADS)

Mihalyuk, A. N.; Hsing, C. R.; Wei, C. M.; Eremeev, S. V.; Bondarenko, L. V.; Tupchaya, A. Y.; Gruznev, D. V.; Zotov, A. V.; Saranin, A. A.

2018-01-01

Formation of the highly-ordered \\sqrt7 × \\sqrt7 -periodicity 2D compound has been detected in the (Tl, Au)/Si(1 1 1) system as a result of Au deposition onto the Tl/Si(1 1 1) surface, its composition, structure and electronic properties have been characterized using scanning tunneling microscopy, angle-resolved photoelectron spectroscopy and density-functional-theory calculations. On the basis of these data, the structural model of the Tl-Au compound has been proposed, which adopts 12 Tl atoms and 10 Au atoms (in total, 22 atoms) per \\sqrt7 × \\sqrt7 unit cell, i.e.  ˜1.71 ML of Tl and  ˜1.43 ML of Au (in total, ˜3.14 ML). Qualitatively, the model can be visualized as consisting of truncated-pyramid-like Au clusters with a Tl atom on top, while the other Tl atoms form a double layer around the Au clusters. The (Tl, Au)/Si(1 1 1)\\sqrt7 × \\sqrt7 compound has been found to exhibit pronounced metallic properties at least down to temperatures as low as  ˜25 K, which makes it a promising object for studying electrical transport phenomena in the 2D metallic systems.

Secondary growth mechanism of SiGe islands deposited on a mixed-phase microcrystalline Si by ion beam co-sputtering.

PubMed

Ke, S Y; Yang, J; Qiu, F; Wang, Z Q; Wang, C; Yang, Y

2015-11-06

We discuss the SiGe island co-sputtering deposition on a microcrystalline silicon (μc-Si) buffer layer and the secondary island growth based on this pre-SiGe island layer. The growth phenomenon of SiGe islands on crystalline silicon (c-Si) is also investigated for comparison. The pre-SiGe layer grown on μc-Si exhibits a mixed-phase structure, including SiGe islands and amorphous SiGe (a-SiGe) alloy, while the layer deposited on c-Si shows a single-phase island structure. The preferential growth and Ostwald ripening growth are shown to be the secondary growth mechanism of SiGe islands on μc-Si and c-Si, respectively. This difference may result from the effect of amorphous phase Si (AP-Si) in μc-Si on the island growth. In addition, the Si-Ge intermixing behavior of the secondary-grown islands on μc-Si is interpreted by constructing the model of lateral atomic migration, while this behavior on c-Si is ascribed to traditional uphill atomic diffusion. It is found that the aspect ratios of the preferential-grown super islands are higher than those of the Ostwald-ripening ones. The lower lateral growth rate of super islands due to the lower surface energy of AP-Si on the μc-Si buffer layer for the non-wetting of Ge at 700 °C and the stronger Si-Ge intermixing effect at 730 °C may be responsible for this aspect ratio difference.

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

PubMed

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

2015-10-02

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

Crack-resistant Al2O3-SiO2 glasses.

PubMed

Rosales-Sosa, Gustavo A; Masuno, Atsunobu; Higo, Yuji; Inoue, Hiroyuki

2016-04-07

Obtaining "hard" and "crack-resistant" glasses have always been of great important in glass science and glass technology. However, in most commercial glasses both properties are not compatible. In this work, colorless and transparent xAl2O3-(100-x)SiO2 glasses (30 ≤ x ≤ 60) were fabricated by the aerodynamic levitation technique. The elastic moduli and Vickers hardness monotonically increased with an increase in the atomic packing density as the Al2O3 content increased. Although a higher atomic packing density generally enhances crack formation in conventional oxide glasses, the indentation cracking resistance increased by approximately seven times with an increase in atomic packing density in binary Al2O3-SiO2 glasses. In particular, the composition of 60Al2O3 • 40SiO2 glass, which is identical to that of mullite, has extraordinary high cracking resistance with high elastic moduli and Vickers hardness. The results indicate that there exist aluminosilicate compositions that can produce hard and damage-tolerant glasses.

Soft chemical synthesis of silicon nanosheets and their applications

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

Nakano, Hideyuki; Ikuno, Takashi

2016-12-15

Two-dimensional silicon nanomaterials are expected to show different properties from those of bulk silicon materials by virtue of surface functionalization and quantum size effects. Since facile fabrication processes of large area silicon nanosheets (SiNSs) are required for practical applications, a development of soft chemical synthesis route without using conventional vacuum processes is a challenging issue. We have recently succeeded to prepare SiNSs with sub-nanometer thicknesses by exfoliating layered silicon compounds, and they are found to be composed of crystalline single-atom-thick silicon layers. In this review, we present the synthesis and modification methods of SiNSs. These SiNSs have atomically flat andmore » smooth surfaces due to dense coverage of organic moieties, and they are easily self-assembled in a concentrated state to form a regularly stacked structure. We have also characterized the electron transport properties and the electronic structures of SiNSs. Finally, the potential applications of these SiNSs and organic modified SiNSs are also reviewed.« less

The Ba 4d-4f giant dipole resonance in complex Ba/Si compounds

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

Sahle, Ch. J.; Sternemann, C.; Sternemann, H.

2014-08-06

The shape of the Ba 4d–4f giant dipole resonance is studied for Ba atoms embedded inside complex Si networks covering structures consisting of Si nanocages and nanotubes, i.e. the clathrate Ba 8Si 46, the complex compound BaSi 6, and the semiconducting BaSi 2. Here, non-resonant x-ray Raman scattering is used to investigate confinement effects on the shape of the giant resonance in the vicinity of the Ba NIV, V-edge. The distinct momentum transfer dependence of the spectra is analyzed and discussed. The measurements are compared to calculations of the giant resonance within time-dependent local density approximation in the dipole limit.more » No modulation of the giant resonance's shape for Ba atoms confined in different local environments was observed, in contrast to the calculations. The absence of such shape modulation for complex Ba/Si compounds is discussed providing important implications for further studies of giant resonance phenomena utilizing both theory and experiment.« less

The Ba 4d-4f giant dipole resonance in complex Ba/Si compounds

NASA Astrophysics Data System (ADS)

Sahle, Ch J.; Sternemann, C.; Sternemann, H.; Tse, J. S.; Gordon, R. A.; Desgreniers, S.; Maekawa, S.; Yamanaka, S.; Lehmkühler, F.; Wieland, D. C. F.; Mende, K.; Huotari, S.; Tolan, M.

2014-02-01

The shape of the Ba 4d-4f giant dipole resonance is studied for Ba atoms embedded inside complex Si networks covering structures consisting of Si nanocages and nanotubes, i.e. the clathrate Ba8Si46, the complex compound BaSi6, and the semiconducting BaSi2. Here, non-resonant x-ray Raman scattering is used to investigate confinement effects on the shape of the giant resonance in the vicinity of the Ba NIV, V-edge. The distinct momentum transfer dependence of the spectra is analyzed and discussed. The measurements are compared to calculations of the giant resonance within time-dependent local density approximation in the dipole limit. No modulation of the giant resonance’s shape for Ba atoms confined in different local environments was observed, in contrast to the calculations. The absence of such shape modulation for complex Ba/Si compounds is discussed providing important implications for further studies of giant resonance phenomena utilizing both theory and experiment.

Defect Characterization in SiGe/SOI Epitaxial Semiconductors by Positron Annihilation

PubMed Central

2010-01-01

The potential of positron annihilation spectroscopy (PAS) for defect characterization at the atomic scale in semiconductors has been demonstrated in thin multilayer structures of SiGe (50 nm) grown on UTB (ultra-thin body) SOI (silicon-on-insulator). A slow positron beam was used to probe the defect profile. The SiO2/Si interface in the UTB-SOI was well characterized, and a good estimation of its depth has been obtained. The chemical analysis indicates that the interface does not contain defects, but only strongly localized charged centers. In order to promote the relaxation, the samples have been submitted to a post-growth annealing treatment in vacuum. After this treatment, it was possible to observe the modifications of the defect structure of the relaxed film. Chemical analysis of the SiGe layers suggests a prevalent trapping site surrounded by germanium atoms, presumably Si vacancies associated with misfit dislocations and threading dislocations in the SiGe films. PMID:21170391

Self-consistent mapping of the ab initio calculations to the multi-orbital p- d model: Magnetism in α-FeSi2 films as the effect of the local environment

NASA Astrophysics Data System (ADS)

Zhandun, V.; Zamkova, N.; Ovchinnikov, S.; Sandalov, I.

2017-11-01

To accurately translate the results obtained within density functional theory (DFT) to the language of many-body theory we suggest and test the following approach: the parameters of the formulated model are to be found from the requirement that the model self-consistent electron density and density of electron states are as close as possible to the ones found from the DFT-based calculations. The investigation of the phase diagram of the model allows us to find the critical regions in magnetic properties. Then the behavior of the real system in these regions is checked by the ab initio calculations. As an example, we studied the physics of magnetic moment (MM) formation due to substitutions of Si by Fe-atoms or vice versa in the otherwise non-magnetic alloy α-FeSi2. We find that the MM formation is essentially controlled by the interaction of Fe atoms with its next nearest atoms (NNN) and by their particular arrangement. The latter may result in different magnetic states at the same concentrations of constituents. Moreover, one of arrangements produces the counterintuitive result: a ferromagnetism arises due to an increase in Si concentration in Fe1-xSi2+ x ordered alloy. The existing phenomenological models associate the destruction of magnetic moment only with the number of Fe-Si nearest neighbors. The presented results show that the crucial role in MM formation is played by the particular local NNN environment of the metal atom in the transition metal-metalloid alloy.

Atomistic insights on the nanoscale single grain scratching mechanism of silicon carbide ceramic based on molecular dynamics simulation

NASA Astrophysics Data System (ADS)

Liu, Yao; Li, Beizhi; Kong, Lingfei

2018-03-01

The precision and crack-free surface of brittle silicon carbide (SiC) ceramic was achieved in the nanoscale ductile grinding. However, the nanoscale scratching mechanism and the root causes of SiC ductile response, especially in the atomistic aspects, have not been fully understood yet. In this study, the SiC atomistic scale scratching mechanism was investigated by single diamond grain scratching simulation based on molecular dynamics. The results indicated that the ductile scratching process of SiC could be achieved in the nanoscale depth of cut through the phase transition to an amorphous structure with few hexagonal diamond structure. Furthermore, the silicon atoms in SiC could penetrate into diamond grain which may cause wear of diamond grain. It was further found out that the chip material in the front of grain flowed along the grain side surface to form the groove protrusion as the scratching speed increases. The higher scratching speed promoted more atoms to transfer into the amorphous structure and reduced the hexagonal diamond and dislocation atoms number, which resulted in higher temperature, smaller scratching force, smaller normal stress, and thinner subsurface damage thickness, due to larger speed impaction causing more bonds broken which makes the SiC more ductile.

Electrical and structural properties of In-implanted Si 1–xGe x alloys

DOE PAGES

Feng, Ruixing; Kremer, F.; Sprouster, D. J.; ...

2016-01-14

Here, we report on the effects of dopant concentration and substrate stoichiometry on the electrical and structural properties of In-implanted Si 1–xGe x alloys. Correlating the fraction of electrically active In atoms from Hall Effect measurements with the In atomic environment determined by X-ray absorption spectroscopy, we observed the transition from electrically active, substitutional In at low In concentration to electrically inactive metallic In at high In concentration. The In solid-solubility limit has been quantified and was dependent on the Si 1–xGe x alloy stoichiometry; the solid-solubility limit increased as the Ge fraction increased. This result was consistent with densitymore » functional theory calculations of two In atoms in a Si 1–xGe x supercell that demonstrated that In–In pairing was energetically favorable for x ≲ 0.7 and energetically unfavorable for x ≳ 0.7. Transmission electron microscopy imaging further complemented the results described earlier with the In concentration and Si 1–xGe x alloy stoichiometry dependencies readily visible. We have demonstrated that low resistivity values can be achieved with In implantation in Si 1–xGe x alloys, and this combination of dopant and substrate represents an effective doping protocol.« less

X-ray reflectometry and simulation of the parameters of SiC epitaxial films on Si(111), grown by the atomic substitution method

NASA Astrophysics Data System (ADS)

Kukushkin, S. A.; Nussupov, K. Kh.; Osipov, A. V.; Beisenkhanov, N. B.; Bakranova, D. I.

2017-05-01

The structure and composition of SiC nanolayers are comprehensively studied by X-ray reflectometry, IR-spectroscopy, and atomic-force microscopy (AFM) methods for the first time. SiC films were synthesized by the new method of topochemical substitution of substrate atoms at various temperatures and pressure of CO active gas on the surface of high-resistivity low-dislocation single-crystal n-type silicon (111). Based on an analysis and generalization of experimental data obtained using X-ray reflectometry, IR spectroscopy, and AFM methods, a structural model of SiC films on Si was proposed. According to this model, silicon carbide film consists of a number of layers parallel to the substrate, reminiscent of a layer cake. The composition and thickness of each layer entering the film structure is experimentally determined. It was found that all samples contain superstoichiometric carbon; however, its structure is significantly different for the samples synthesized at temperatures of 1250 and 1330°C, respectively. In the former case, the film surface is saturated with silicon vacancies and carbon in the structurally loose form reminiscent of HOPG carbon. In the films grown at 1330°C, carbon is in a dense structure with a close-to-diamond density.

Simulation of nucleation and growth of atomic layer deposition phosphorus for doping of advanced FinFETs

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

Seidel, Thomas E., E-mail: zoomtotom@gmail.com; Goldberg, Alexander; Halls, Mat D.

2016-01-15

Simulations for the nucleation and growth of phosphorus films were carried out using density functional theory. The surface was represented by a Si{sub 9}H{sub 12} truncated cluster surface model with 2 × 1-reconstructured (100) Si-OH terminations for the initial reaction sites. Chemistries included phosphorous halides (PF{sub 3}, PCl{sub 3}, and PBr{sub 3}) and disilane (Si{sub 2}H{sub 6}). Atomic layer deposition (ALD) reaction sequences were illustrated with three-dimensional molecular models using sequential PF{sub 3} and Si{sub 2}H{sub 6} reactions and featuring SiFH{sub 3} as a byproduct. Exothermic reaction pathways were developed for both nucleation and growth for a Si-OH surface. Energetically favorable reactionsmore » for the deposition of four phosphorus atoms including lateral P–P bonding were simulated. This paper suggests energetically favorable thermodynamic reactions for the growth of elemental phosphorus on (100) silicon. Phosphorus layers made by ALD are an option for doping advanced fin field-effect transistors (FinFETs). Phosphorus may be thermally diffused into the silicon or recoil knocked in; simulations of the recoil profile of phosphorus into a FinFET surface are illustrated.« less

Radiation effects and tolerance mechanism in β-eucryptite

NASA Astrophysics Data System (ADS)

Narayanan, Badri; Reimanis, Ivar E.; Huang, Hanchen; Ciobanu, Cristian V.

2013-01-01

Previous studies on Li-silicates have shown that these materials are resistant to radiation damage even in extreme physical and chemical environments, and are thus promising solid-state breeder materials in fusion reactors. Here, we focus on β-eucryptite as a member of Li-Al silicate class of ceramics with potential for nuclear applications, and study the atomic-scale processes induced by radiation. Using molecular dynamics simulations based on a reactive force field, we have found that upon radiation dosage of 0.21 displacements-per-atom or less, the structure largely retains its long-range order while exhibiting (a) disordering of the Li atoms, (b) distortion of the Si and Al tetrahedra defined as the change in their oxygen-coordination number, and (c) tilting of the Si and Al tetrahedra with respect to one another. We find that Si tetrahedra that distort to SiO3 during exposure to radiation recover significantly upon thermal relaxation, and provide the mechanism for this recovery. This mechanism consists in the tilting of AlO5 polyhedra formed upon exposure so as to satisfy the oxygen-coordination of distorted Si tetrahedra. Doubling the dosage results in a significant increase of the concentration of Si-Al antisite defects, which renders the tolerance mechanism inefficient and leads to amorphization.

Multi-technology Investigation of the Atomic Structure of Calcium Silicate Hydrates

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

Geng, Guoqing; Kilcoyne, David A.; Benmore, Chris J.

2015-01-01

In this study, synthetic C-S-H samples were investigated to reveal the feature at atomic scale. Rietveld refinement was applied to high resolution X-ray scattering data, yielding the lattice constants of the pseudocrystal structure, as well as the crystallinity along three axes. Near Edge X-ray Absorption Fine Structure (NEXAFS) spectra was collected at calcium L3,2-edge. Evolution of calcium coordination symmetry were studied by investigating spectra characteristics. Pair Distribution Function (PDF) study yields the statistics of atom pair distribution. Coordination number of Ca and Si were obtained by integrating Radial distribution function. Atomic model based on dimeric structure were discussed and comparedmore » with experimental data. Synthetic C-S-H samples with increasing Ca/Si ratio exhibit pseudo-crystal structure, resembling Dreierketten configuration similar to natural tobermorite structure. Along c-axis, the repeated structure could not survives two layers in case of low Ca/Si ratio (0.70, 1.05). But in high Ca/Si ratio (1.42) case, the crystallinity along c-axis is much bigger. The coordination number of Ca decreases with increasing Ca/Si ratio. Octahedrally coordinated Ca are observed in sample with Ca/Si ratio of 1.42. Various dimeric models are compared with experimental data. In case of Ca/Si ratio of 1.42, SiO4 tetrahedron chain needs to be shortened in linkage, most probably by substituting bridging SiO4 tetrahedron with CaO6 octahedron. These octahedrons in interlayer space act like pins to join two adjacent layer structures together. The crystallinity is thus increased along c-axis, and average coordination number is therefore reduced. In case of Ca/Si 1.05, crystallinity is low along c-axis since, indicating that not too many Ca ions exist in interlayer space to hold two layers together. Instead, negative charge of end oxygen could be balanced by proton. Ca/Si 0.70 has long tetrahedron chain linkage within layer while the linkage between adjacent layers are not strong, resulting in low crystallinity along c-axis. Neither Ca/Si ratio 0.70 nor 1.42 sample contains any Ca in octahedral symmetry, as indicated by the weak crystal field splitting of NEXAFS spectra.« less

Performance and Stability Enhancement of In-Sn-Zn-O TFTs Using SiO2 Gate Dielectrics Grown by Low Temperature Atomic Layer Deposition.

PubMed

Sheng, Jiazhen; Han, Ju-Hwan; Choi, Wan-Ho; Park, Jozeph; Park, Jin-Seong

2017-12-13

Silicon dioxide (SiO 2 ) films were synthesized by plasma-enhanced atomic layer deposition (PEALD) using BTBAS [bis(tertiarybutylamino) silane] as the precursor and O 2 plasma as the reactant, at a temperature range from 50 to 200 °C. While dielectric constant values larger than 3.7 are obtained at all deposition temperatures, the leakage current levels are drastically reduced to below 10 -12 A at temperatures above 150 °C, which are similar to those obtained in thermally oxidized and PECVD grown SiO 2 . Thin film transistors (TFTs) based on In-Sn-Zn-O (ITZO) semiconductors were fabricated using thermal SiO 2 , PECVD SiO 2 , and PEALD SiO 2 grown at 150 °C as the gate dielectrics, and superior device performance and stability are observed in the last case. A linear field effect mobility of 68.5 cm 2 /(V s) and a net threshold voltage shift (ΔV th ) of approximately 1.2 V under positive bias stress (PBS) are obtained using the PEALD SiO 2 as the gate insulator. The relatively high concentration of hydrogen in the PEALD SiO 2 is suggested to induce a high carrier density in the ITZO layer deposited onto it, which results in enhanced charge transport properties. Also, it is most likely that the hydrogen atoms have passivated the electron traps related to interstitial oxygen defects, thus resulting in improved stability under PBS. Although the PECVD SiO 2 contains a hydrogen concentration similar to that of PEALD SiO 2 , its relatively large surface roughness appears to induce scattering effects and the generation of electron traps, which result in inferior device performance and stability.

CFD Growth of 3C-SiC on 4H/6H Mesas

NASA Technical Reports Server (NTRS)

Neudeck, Philip G.; Trunek, Andrew J.; Spry, David J.; Powell, J. Anthony; Du, Hui; Skowronski, Marek; Huang, XianRong; Dudley, Michael

2006-01-01

This article describes growth and characterization of the highest quality reproducible 3C-SiC heteroepitaxial films ever reported. By properly nucleating 3C-SiC growth on top of perfectly on-axis (0001) 4H-SiC mesa surfaces completely free of atomic scale steps and extended defects, growth of 3C-SiC mesa heterofilms completely free of extended crystal defects can be achieved. In contrast, nucleation and growth of 3C-SiC mesa heterofilms on top of 4H-SiC mesas with atomic-scale steps always results in numerous observable dislocations threading through the 3C-SiC epilayer. High-resolution X-ray diffraction and transmission electron microscopy measurements indicate non-trivial in-plane lattice mismatch between the 3C and 4H layers. This mismatch is somewhat relieved in the step-free mesa case via misfit dislocations confined to the 3C/4H interfacial region without dislocations threading into the overlying 3C-SiC layer. These results indicate that the presence or absence of steps at the 3C/4H heteroepitaxial interface critically impacts the quality, defect structure, and relaxation mechanisms of single-crystal heteroepitaxial 3C-SiC films.

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

PubMed

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

2013-02-14

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

LiGe(SiMe₃)₃: A New Substituent for the Synthesis of Metalloid Tin Clusters from Metastable Sn(I) Halide Solutions.

PubMed

Binder, Mareike; Schrenk, Claudio; Block, Theresa; Pöttgen, Rainer; Schnepf, Andreas

2018-04-26

The most fruitful synthetic route to metalloid tin clusters applies the disproportionation reaction of metastable Sn(I) halide solutions, whereby Si(SiMe₃)₃ is mostly used as the stabilizing substituent. Here, we describe the synthesis and application of the slightly modified substituent Ge(SiMe₃)₃, which can be used for the synthesis of metalloid tin clusters to give the neutral cluster Sn 10 [Ge(SiMe₃)₃]₆ as well as the charged clusters {Sn 10 [Ge(SiMe₃)₃]₅} − and {Sn 10 [Ge(SiMe₃)₃]₄} 2− . The obtained metalloid clusters are structurally similar to their Si(SiMe₃)₃ derivatives. However, differences with respect to the stability in solution are observed. Additionally, a different electronic situation for the tin atoms is realized as shown by 119m Sn Mössbauer spectroscopy, giving further insight into the different kinds of tin atoms within the metalloid cluster {Sn 10 [Ge(SiMe₃)₃]₄} 2− . The synthesis of diverse derivatives gives the opportunity to check the influence of the substituent for further investigations of metalloid tin cluster compounds.

Proton trapping in SiO 2 layers thermally grown on Si and SiC

NASA Astrophysics Data System (ADS)

Afanas'ev, V. V.; Ciobanu, F.; Pensl, G.; Stesmans, A.

2002-11-01

Positive charging of thermal SiO 2 layers on (1 0 0)Si and (0 0 0 1)6H-, 4H-SiC related to trapping of protons is studied using low-energy proton implantation into the oxide, and compared to the trapping of holes generated by 10-eV photons. Proton trapping has an initial probability close to 100% and shows little sensitivity to the annealing-induced oxygen deficiency of SiO 2. In contrast to protons, hole trapping in as-grown SiO 2 shows a much lower efficiency which increases upon oxide annealing, in qualitative correlation with the higher density of O 3Si• defects (E' centers) detected by electron spin resonance after hole injection. Despite these differences, the neutralization of positive charges induced by holes and protons has the same cross-section, and in both cases is accompanied by liberation of atomic H suggesting that protons account for positive charge in both cases. The rupture of Si-O bonds in the oxide observed upon proton injection suggests, as a first basic step, the bonding of a proton to a bridging oxygen atom in SiO 2 network.

Defect charge states in Si doped hexagonal boron-nitride monolayer

NASA Astrophysics Data System (ADS)

Mapasha, R. E.; Molepo, M. P.; Andrew, R. C.; Chetty, N.

2016-02-01

We perform ab initio density functional theory calculations to investigate the energetics, electronic and magnetic properties of isolated stoichiometric and non-stoichiometric substitutional Si complexes in a hexagonal boron-nitride monolayer. The Si impurity atoms substituting the boron atom sites SiB giving non-stoichiometric complexes are found to be the most energetically favourable, and are half-metallic and order ferromagnetically in the neutral charge state. We find that the magnetic moments and magnetization energies increase monotonically when Si defects form a cluster. Partial density of states and standard Mulliken population analysis indicate that the half-metallic character and magnetic moments mainly arise from the Si 3p impurity states. The stoichiometric Si complexes are energetically unfavorable and non-magnetic. When charging the energetically favourable non-stoichiometric Si complexes, we find that the formation energies strongly depend on the impurity charge states and Fermi level position. We also find that the magnetic moments and orderings are tunable by charge state modulation q  =  -2, -1, 0, +1, +2. The induced half-metallic character is lost (retained) when charging isolated (clustered) Si defect(s). This underlines the potential of a Si doped hexagonal boron-nitride monolayer for novel spin-based applications.

Single-Layer Limit of Metallic Indium Overlayers on Si(111).

PubMed

Park, Jae Whan; Kang, Myung Ho

2016-09-09

Density-functional calculations are used to identify one-atom-thick metallic In phases grown on the Si(111) surface, which have long been sought in quest of the ultimate two-dimensional (2D) limit of metallic properties. We predict two metastable single-layer In phases, one sqrt[7]×sqrt[3] phase with a coverage of 1.4 monolayer (ML; here 1 ML refers to one In atom per top Si atom) and the other sqrt[7]×sqrt[7] phase with 1.43 ML, which indeed agree with experimental evidences. Both phases reveal quasi-1D arrangements of protruded In atoms, leading to 2D-metallic but anisotropic band structures and Fermi surfaces. This directional feature contrasts with the free-electron-like In-overlayer properties that are known to persist up to the double-layer thickness, implying that the ultimate 2D limit of In overlayers may have been achieved in previous studies of double-layer In phases.

Reactive pathways of hydrogen and carbon removal from organosilicate glass low- κ films by F atoms

NASA Astrophysics Data System (ADS)

Voronina, Ekaterina N.; Mankelevich, Yuri A.; Rakhimova, Tatyana V.

2017-07-01

Direct molecular dynamic simulation on the base of the density functional theory (DFT) method is used to study some critical reactions of F atoms with organosilicate glass (OSG) low-κ films. Here static and dynamic DFT-based approaches are applied for a variety of reactive pathways of hydrogen and carbon removal in the form of volatile products (HF, CF2 and CF3 molecules) from initial SiCH3 surface groups. These reactions constitute an important part of the proposed multi-step mechanism of OSG films damage and etching by thermal F atoms. Two models (POSS and TMCTS macromolecules and their modifications) are used to illustrate the peculiarities and dynamics of the successive reactions of F atoms with the initial SiCH3 and appeared SiCHxFy (x + y ≤ 3) surface groups. Contribution to the Topical Issue "Dynamics of Molecular Systems (MOLEC 2016)", edited by Alberto Garcia-Vela, Luis Banares and Maria Luisa Senent.

Effect of solute atom concentration on vacancy cluster formation in neutron-irradiated Ni alloys

NASA Astrophysics Data System (ADS)

Sato, Koichi; Itoh, Daiki; Yoshiie, Toshimasa; Xu, Qiu; Taniguchi, Akihiro; Toyama, Takeshi

2011-10-01

The dependence of microstructural evolution on solute atom concentration in Ni alloys was investigated by positron annihilation lifetime measurements. The positron annihilation lifetimes in pure Ni, Ni-0.05 at.%Si, Ni-0.05 at.%Sn, Ni-Cu, and Ni-Ge alloys were about 400 ps even at a low irradiation dose of 3 × 10 -4 dpa, indicating the presence of microvoids in these alloys. The size of vacancy clusters in Ni-Si and Ni-Sn alloys decreased with an increase in the solute atom concentration at irradiation doses less than 0.1 dpa; vacancy clusters started to grow at an irradiation dose of about 0.1 dpa. In Ni-2 at.%Si, irradiation-induced segregation was detected by positron annihilation coincidence Doppler broadening measurements. This segregation suppressed one-dimensional (1-D) motion of the interstitial clusters and promoted mutual annihilation of point defects. The frequency and mean free path of the 1-D motion depended on the solute atom concentration and the amount of segregation.

Structure assignment, electronic properties, and magnetism quenching of endohedrally doped neutral silicon clusters, Si(n)Co (n = 10-12).

PubMed

Li, Yejun; Tam, Nguyen Minh; Claes, Pieterjan; Woodham, Alex P; Lyon, Jonathan T; Ngan, Vu Thi; Nguyen, Minh Tho; Lievens, Peter; Fielicke, André; Janssens, Ewald

2014-09-18

The structures of neutral cobalt-doped silicon clusters have been assigned by a combined experimental and theoretical study. Size-selective infrared spectra of neutral Si(n)Co (n = 10-12) clusters are measured using a tunable IR-UV two-color ionization scheme. The experimental infrared spectra are compared with calculated spectra of low-energy structures predicted at the B3P86 level of theory. It is shown that the Si(n)Co (n = 10-12) clusters have endohedral caged structures, where the silicon frameworks prefer double-layered structures encapsulating the Co atom. Electronic structure analysis indicates that the clusters are stabilized by an ionic interaction between the Co dopant atom and the silicon cage due to the charge transfer from the silicon valence sp orbitals to the cobalt 3d orbitals. Strong hybridization between the Co dopant atom and the silicon host quenches the local magnetic moment on the encapsulated Co atom.

Crystal structure of ilyukhinite, a new mineral of the eudialyte group

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

Rastsvetaeva, R. K., E-mail: rast@crys.ras.ru; Rozenberg, K. A.; Chukanov, N. V.

The crystal structure of ilyukhinite, a new mineral of the eudialyte group, is studied by X-ray diffraction. The mineral found in pegmatite bodies of the Kukisvumchorr Mountain (Khibiny alkaline complex) is characterized by low sodium content, high degree of hydration, and predominance of manganese over iron. The trigonal cell has the following parameters: a = 14.1695(6) and c = 31.026(1) Å; space group R3m. The structure is refined to final R = 0.046 in the anisotropic approximation of atomic displacements using 1527F > 3σF. The idealized formula of ilyukhinite (Z = 3) is written as (H{sub 3}O,Na){sub 14}Ca{sub 6}Mn{sub 2}Zr{submore » 3}Si{sub 26}O{sub 72}(OH){sub 2} · 3H{sub 2}O. The new mineral differs from other representatives of the eudialyte group by the predominance of both oxonium in the N positions of extra-framework cations and manganese in the Ðœ2 position centering the tetragonal pyramid.« less

The roles of Eu during the growth of eutectic Si in Al-Si alloys

PubMed Central

Li, Jiehua; Hage, Fredrik; Wiessner, Manfred; Romaner, Lorenz; Scheiber, Daniel; Sartory, Bernhard; Ramasse, Quentin; Schumacher, Peter

2015-01-01

Controlling the growth of eutectic Si and thereby modifying the eutectic Si from flake-like to fibrous is a key factor in improving the properties of Al-Si alloys. To date, it is generally accepted that the impurity-induced twinning (IIT) mechanism and the twin plane re-entrant edge (TPRE) mechanism as well as poisoning of the TPRE mechanism are valid under certain conditions. However, IIT, TPRE or poisoning of the TPRE mechanism cannot be used to interpret all observations. Here, we report an atomic-scale experimental and theoretical investigation on the roles of Eu during the growth of eutectic Si in Al-Si alloys. Both experimental and theoretical investigations reveal three different roles: (i) the adsorption at the intersection of Si facets, inducing IIT mechanism, (ii) the adsorption at the twin plane re-entrant edge, inducing TPRE mechanism or poisoning of the TPRE mechanism, and (iii) the segregation ahead of the growing Si twins, inducing a solute entrainment within eutectic Si. This investigation not only demonstrates a direct experimental support to the well-accepted poisoning of the TPRE and IIT mechanisms, but also provides a full picture about the roles of Eu atoms during the growth of eutectic Si, including the solute entrainment within eutectic Si. PMID:26328541

Multiple Aromaticity and Antiaromaticity in Silicon Clusters

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

Zhai, Hua JIN.; Kuznetsov, A E.; Boldyrev, Alexander I.

A series of silicon clusters containing four atoms but with different charge states (Si{sub 4}{sup 2+}, Si{sub 4}, Si{sub 4}{sup 2-}, and NaSi{sub 4}{sup -}) were studied by photoelectron spectroscopy and ab initio calculations. Structure evolution and chemical bonding in this series were interpreted in terms of aromaticity and antiaromaticity, which allowed the prediction of how structures of the four-atom silicon clusters change upon addition or removal of two electrons. It is shown that Si{sub 4}{sup 2+} is square-planar, analogous to the recently discovered aromatic Al{sub 4}{sup 2-} cluster. Upon addition of two electrons, neutral Si{sub 4} becomes {sigma}-antiaromatic andmore » exhibits a rhombus distortion. Adding two more electrons to Si{sub 4} leads to two energetically close structures of Si{sub 4}{sup 2-}: either a double antiaromatic parallelogram structure or an aromatic system with a butterfly distortion. Because of the electronic instability of doubly charged Si{sub 4}{sup 2-}, a stabilizing cation (Na{sup +}) was used to produce Si{sub 4}{sup 2-} in the gas phase in the form of Na{sup +}[Si{sub 4}{sup 2-}], which was characterized experimentally by photoelectron spectroscopy. Multiple antiaromaticity in the parallelogram Na{sup +}[Si{sub 4}{sup 2-}] species is highly unusual.« less

The roles of Eu during the growth of eutectic Si in Al-Si alloys

NASA Astrophysics Data System (ADS)

Li, Jiehua; Hage, Fredrik; Wiessner, Manfred; Romaner, Lorenz; Scheiber, Daniel; Sartory, Bernhard; Ramasse, Quentin; Schumacher, Peter

2015-09-01

Controlling the growth of eutectic Si and thereby modifying the eutectic Si from flake-like to fibrous is a key factor in improving the properties of Al-Si alloys. To date, it is generally accepted that the impurity-induced twinning (IIT) mechanism and the twin plane re-entrant edge (TPRE) mechanism as well as poisoning of the TPRE mechanism are valid under certain conditions. However, IIT, TPRE or poisoning of the TPRE mechanism cannot be used to interpret all observations. Here, we report an atomic-scale experimental and theoretical investigation on the roles of Eu during the growth of eutectic Si in Al-Si alloys. Both experimental and theoretical investigations reveal three different roles: (i) the adsorption at the intersection of Si facets, inducing IIT mechanism, (ii) the adsorption at the twin plane re-entrant edge, inducing TPRE mechanism or poisoning of the TPRE mechanism, and (iii) the segregation ahead of the growing Si twins, inducing a solute entrainment within eutectic Si. This investigation not only demonstrates a direct experimental support to the well-accepted poisoning of the TPRE and IIT mechanisms, but also provides a full picture about the roles of Eu atoms during the growth of eutectic Si, including the solute entrainment within eutectic Si.

The roles of Eu during the growth of eutectic Si in Al-Si alloys.

PubMed

Li, Jiehua; Hage, Fredrik; Wiessner, Manfred; Romaner, Lorenz; Scheiber, Daniel; Sartory, Bernhard; Ramasse, Quentin; Schumacher, Peter

2015-09-02

Controlling the growth of eutectic Si and thereby modifying the eutectic Si from flake-like to fibrous is a key factor in improving the properties of Al-Si alloys. To date, it is generally accepted that the impurity-induced twinning (IIT) mechanism and the twin plane re-entrant edge (TPRE) mechanism as well as poisoning of the TPRE mechanism are valid under certain conditions. However, IIT, TPRE or poisoning of the TPRE mechanism cannot be used to interpret all observations. Here, we report an atomic-scale experimental and theoretical investigation on the roles of Eu during the growth of eutectic Si in Al-Si alloys. Both experimental and theoretical investigations reveal three different roles: (i) the adsorption at the intersection of Si facets, inducing IIT mechanism, (ii) the adsorption at the twin plane re-entrant edge, inducing TPRE mechanism or poisoning of the TPRE mechanism, and (iii) the segregation ahead of the growing Si twins, inducing a solute entrainment within eutectic Si. This investigation not only demonstrates a direct experimental support to the well-accepted poisoning of the TPRE and IIT mechanisms, but also provides a full picture about the roles of Eu atoms during the growth of eutectic Si, including the solute entrainment within eutectic Si.

Disilane-based cyclic deposition/etch of Si, Si:P and Si1-yCy:P layers: I. The elementary process steps

NASA Astrophysics Data System (ADS)

Hartmann, J. M.; Benevent, V.; Barnes, J. P.; Veillerot, M.; Deguet, C.

2013-02-01

We have benchmarked the 550 °C, 20 Torr growth of Si:P and Si1-yCy:P using SiH4 and Si2H6. P segregation has prevented us from reaching P+ ion concentrations in Si higher than a few 1019 cm-3 using SiH4; the resulting surface ‘poisoning’ led to a severe growth rate reduction. Meanwhile, [P+] increased linearly with the phosphine flow when using Si2H6 as the Si precursor; values as high as 1.7 × 1020 cm-3 were obtained. The Si:P growth rate using Si2H6 was initially stable then increased as the PH3 flow increased. Mono-methylsilane flows 6.5-10 times higher were needed with Si2H6 than with SiH4 to reach the same substitutional C concentrations in intrinsic Si1-yCy layers ([C]subst. up to 1.9%). Growth rates were approximately six times higher with Si2H6 than with SiH4, however. 30 nm thick Si1-yCy layers became rough as [C]subst. exceeded 1.6% (formation of increasing numbers of islands). We have also studied the structural and electrical properties of ‘low’ and ‘high’ C content Si1-yCy:P layers (˜ 1.5 and 1.8%, respectively) grown with Si2H6. Adding significant amounts of PH3 led to a reduction of the tensile strain in the films. This was due to the incorporation of P atoms (at the expense of C atoms) in the substitutional sites of the Si matrix. Si1-yCy:P layers otherwise became rough as the PH3 flow increased. Resistivities lower than 1 mΩ cm were nevertheless associated with those Si1-yCy:P layers, with P atomic concentrations at most 3.9 × 1020 cm-3. Finally, we have quantified the beneficial impact of adding GeH4 to HCl for the low-temperature etching of Si. Etch rates 12-36 times higher with HCl + GeH4 than with pure HCl were achieved at 20 Torr. Workable etch rates close to 1 nm min-1 were obtained at 600 °C (versus 750 °C for pure HCl), enabling low-temperature cyclic deposition/etch strategies for the selective epitaxial growth of Si, Si:P and Si1-yCy:P layers on patterned wafers.

Low energy implantation of boron with decaborane ions

NASA Astrophysics Data System (ADS)

Albano, Maria Angela

The goal of this dissertation was to determine the feasibility of a novel approach to forming ultra shallow p-type junctions (tens of nm) needed for future generations of Si MOS devices. In the new approach, B dopant atoms are implanted by cluster ions obtained by ionization of decaborane (B 10H14) vapor. An experimental ion implanter with an electron impact ion source and magnetic mass separation was built at the Ion Beam and Thin Film Research Laboratory at NJIT. Beams of B10Hx+ ions with currents of a few microamperes and energies of 1 to 12 keV were obtained and used for implantation experiments. Profiles of B and H atoms implanted in Si were measured by Secondary Ion Mass Spectroscopy (SIMS) before and after rapid thermal annealing (RTA). From the profiles, the junction depth of 57 nm (at 1018 cm-3 B concentration) was obtained with 12 keV decaborane ions followed by RTA. The dose of B atoms that can be implanted at low energy into Si is limited by sputtering as the ion beam sputters both the matrix and the implanted atoms. As the number of sputtered B atoms increases with the implanted dose and approaches the number of the implanted atoms, equilibrium of B in Si is established. This effect was investigated by comparison of the B dose calculated from the ion beam integration with B content in the sample measured by Nuclear Reaction Analysis (NRA). Maximum (equilibrium) doses of 1.35 x 1016 B cm -2 and 2.67 x 1016 B cm-2 were obtained at the beam energies of 5 and 12 keV, respectively. The problem of forming shallow p-type junctions in Si is related not only to implantation depth, but also to transient enhanced diffusion (TED). TED in Si implanted with B10Hx+ was measured on boron doping superlattice (B-DSL) marker layers. It was found that TED, following decaborane implantation, is the same as with monomer B+ ion implantation of equivalent energy and that it decreases with the decreasing ion energy. (Abstract shortened by UMI.)

Manipulating Si(100) at 5 K using qPlus frequency modulated atomic force microscopy: Role of defects and dynamics in the mechanical switching of atoms

NASA Astrophysics Data System (ADS)

Sweetman, A.; Jarvis, S.; Danza, R.; Bamidele, J.; Kantorovich, L.; Moriarty, P.

2011-08-01

We use small-amplitude qPlus frequency modulated atomic force microscopy (FM-AFM), at 5 K, to investigate the atomic-scale mechanical stability of the Si(100) surface. By operating at zero applied bias the effect of tunneling electrons is eliminated, demonstrating that surface manipulation can be performed by solely mechanical means. Striking differences in surface response are observed between different regions of the surface, most likely due to variations in strain associated with the presence of surface defects. We investigate the variation in local energy surface by ab initio simulation, and comment on the dynamics observed during force spectroscopy.

C incorporation and segregation during Si 1- yC y/Si( 0 0 1 ) gas-source molecular beam epitaxy from Si 2H 6 and CH 3SiH 3

NASA Astrophysics Data System (ADS)

Foo, Y. L.; Bratland, K. A.; Cho, B.; Soares, J. A. N. T.; Desjardins, P.; Greene, J. E.

2002-08-01

We have used in situ D 2 temperature-programmed desorption (TPD) to probe C incorporation and surface segregation kinetics, as well as hydrogen desorption pathways, during Si 1- yC y(0 0 1) gas-source molecular beam epitaxy from Si 2H 6/CH 3SiH 3 mixtures at temperatures Ts between 500 and 650 °C. Parallel D 2 TPD results from C-adsorbed Si(0 0 1) wafers exposed to varying CH 3SiH 3 doses serve as reference data. Si 1- yC y(0 0 1) layer spectra consist of three peaks: first-order β 1 at 515 °C and second-order β 2 at 405 °C, due to D 2 desorption from Si monodeuteride and dideuteride phases, as well as a new second-order C-induced γ 1 peak at 480 °C. C-adsorbed Si(0 0 1) samples with very high CH 3SiH 3 exposures yielded a higher-temperature TPD feature, corresponding to D 2 desorption from surface C atoms, which was never observed in Si 1- yC y(0 0 1) layer spectra. The Si 1- yC y(0 0 1) γ 1 peak arises due to desorption from Si monodeuteride species with C backbonds. γ 1 occurs at a lower temperature than β 1 reflecting the lower D-Si * bond strength, where Si * represents surface Si atoms bonded to second-layer C atoms, as a result of charge transfer from dangling bonds. The total integrated monohydride (β 1+γ 1) intensity, and hence the dangling bond density, remains constant with y indicating that C does not deactivate surface dangling bonds as it segregates to the second-layer during Si 1- yC y(0 0 1) growth. Si * coverages increase with y at constant Ts and with Ts at constant y. The positive Ts-dependence shows that C segregation is kinetically limited at Ts⩽650 °C. D 2 desorption activation energies from β 1, γ 1 and β 2 sites are 2.52, 2.22 and 1.88 eV.

Atomic Layer Deposition of HfO2 and Si Nitride on Ge Substrates

NASA Astrophysics Data System (ADS)

Zhu, Shiyang; Nakajima, Anri

2007-12-01

Hafnium oxide (HfO2) thin films were deposited on Ge substrates at 300 °C using atomic layer deposition (ALD) with tetrakis(diethylamino)hafnium (termed as TDEAH) as a precursor and water as an oxidant. The deposition rate was estimated to be 0.09 nm/cycle and the deposited HfO2 films have a smooth surface and an almost stoichiometric composition, indicating that the growth follows a layer-by-layer kinetics, similarly to that on Si substrates. Si nitride thin films were also deposited on Ge by ALD using SiCl4 as a precursor and NH3 as an oxidant. Si nitride has a smaller deposition rate of about 0.055 nm/cycle and a larger gate leakage current than HfO2 deposited on Ge by ALD.

Effects of Small Addition of Ti on Strength and Microstructure of a Cu-Ni-Si Alloy

NASA Astrophysics Data System (ADS)

Watanabe, Chihiro; Takeshita, Satoshi; Monzen, Ryoichi

2015-06-01

The effect of addition of 0.04 or 0.2 mass pct Ti on the mechanical properties of a Cu-2.0 mass pct Ni-0.5 mass pct Si alloy has been investigated. The addition of 0.04 mass pct Ti enhances the strength of the Cu-Ni-Si alloy without reducing its electrical conductivity. This increase in strength is caused by the decrease in inter-precipitate spacing of δ-Ni2Si precipitates. The addition of trace Ti reduces the equilibrium concentration of Ni and Si atoms in the alloy bearing the δ precipitates, resulting in an increase in the volume fraction of δ precipitates and decrease in the inter-precipitate spacing. However, the addition of 0.2 mass pct Ti to the Cu-Ni-Si alloy decreases the strength of the alloy. The reduction in strength is attributed to the decrease in the volume fraction of δ precipitates caused by the reduction in Ni and Si atoms in the Cu matrix resulting from the formation of Ni16Si7Ti6 particles.

Sr-Al-Si co-segregated regions in eutectic Si phase of Sr-modified Al-10Si alloy.

PubMed

Timpel, M; Wanderka, N; Schlesiger, R; Yamamoto, T; Isheim, D; Schmitz, G; Matsumura, S; Banhart, J

2013-09-01

The addition of 200 ppm strontium to an Al-10 wt% Si casting alloy changes the morphology of the eutectic silicon phase from coarse plate-like to fine fibrous networks. In order to clarify this modification mechanism the location of Sr within the eutectic Si phase has been investigated by a combination of high-resolution methods. Whereas three-dimensional atom probe tomography allows us to visualise the distribution of Sr on the atomic scale and to analyse its local enrichment, transmission electron microscopy yields information about the crystallographic nature of segregated regions. Segregations with two kinds of morphologies were found at the intersections of Si twin lamellae: Sr-Al-Si co-segregations of rod-like morphology and Al-rich regions of spherical morphology. Both are responsible for the formation of a high density of multiple twins and promote the anisotropic growth of the eutectic Si phase in specific crystallographic directions during solidification. The experimental findings are related to the previously postulated mechanism of "impurity induced twinning". Copyright © 2012 Elsevier B.V. All rights reserved.

Distraction, Compression, Extension, and Reduction Combined With Joint Remodeling and Extra-articular Distraction: Description of 2 New Modifications for Its Application in Basilar Invagination and Atlantoaxial Dislocation: Prospective Study in 79 Cases.

PubMed

Chandra, P Sarat; Prabhu, Manik; Goyal, Nishant; Garg, Ajay; Chauhan, Avnish; Sharma, Bhawani Shankar

2015-07-01

Recent strategies for treatment of basilar invagination (BI) and atlantoaxial dislocation (AAD) are based on simultaneous posterior reduction and fixation. To describe new modifications of the procedure distraction, compression, extension, and reduction (DCER), ie, joint remodeling (JRM) and extra-articular distraction (EAD) in patients with "vertical" joints, and to quantify the improvement in joint indices, ie, sagittal inclination (SI), craniocervical tilt (CCT), and coronal inclination. Prospective study (May 2010 to September 2014). Joint indices measured included (normal values): SI (87.15 ± 5.65°), CCT (60.2 ± 9.2°), and coronal inclination (110.3 ± 4.23°). Surgical procedures included DCER alone (performed in SI <100°, group I) or JRM with DCER (in SI: 100-160°, group II), or EAD with DCER in severe BI with almost vertical joints (SI >160°, group III). Seventy-nine patients were selected (mean, 22.5 years of age). All conventional indices improved significantly (P < .001). CCT improved in all groups (P < .01); group I (n = 32): 54 ± 8.7° (preoperative 80.71 ± 12.72°); group II (n = 40): 58 ± 7.0° (preoperative 86.5 ± 14°); group III (n = 7): 62 ± 10.0° (preoperative 104 ± 11.2°). SI improved in both group I and II, P < .01 (cannot be measured in group III). At long-term follow-up (n = 64, 29 ± 8 months, range 12-39 months), the Nurick grade improved to 1.5 ± 0.52 (preoperative: 3.4 ± 0.65; P < .001). DCER seems to be an effective technique in reducing both BI and AAD. JRM and EAD with DCER are useful in moderate to severe BI and AAD (with SI >100°). Joint indices provide useful information for surgical strategy and planning.

Growth mechanism of Al2O3 film on an organic layer in plasma-enhanced atomic layer deposition

NASA Astrophysics Data System (ADS)

Lee, J. Y.; Kim, D. W.; Kang, W. S.; Lee, J. O.; Hur, M.; Han, S. H.

2018-01-01

Differences in the physical and chemical properties of Al2O3 films on a Si wafer and a C x H y layer were investigated in the case of plasma-enhanced atomic layer deposition. The Al2O3 film on the Si had a sharper interface and lower thickness than the Al2O3 film on the C x H y . The amount of carbon-impurity near the interface was larger for Al2O3 on the C x H y than for Al2O3 on the Si. In order to understand these differences, the concentrations of Al, O, C, and Si atoms through the Al2O3 films were evaluated by using x-ray photoelectron spectroscopy (XPS) depth profiling. The emission intensities of CO molecule were analyzed for different numbers of deposition cycles, by using time-resolved optical emission spectroscopy (OES). Finally, a growth mechanism for Al2O3 on an organic layer was proposed, based on the XPS and OES results for the Si wafer and the C x H y layer.

Protecting the properties of monolayer MoS 2 on silicon based substrates with an atomically thin buffer

DOE PAGES

Man, Michael K. L.; Deckoff-Jones, Skylar; Winchester, Andrew; ...

2016-02-12

Semiconducting 2D materials, like transition metal dichalcogenides (TMDs), have gained much attention for their potential in opto-electronic devices, valleytronic schemes, and semi-conducting to metallic phase engineering. However, like graphene and other atomically thin materials, they lose key properties when placed on a substrate like silicon, including quenching of photoluminescence, distorted crystalline structure, and rough surface morphology. The ability to protect these properties of monolayer TMDs, such as molybdenum disulfide (MoS 2), on standard Si-based substrates, will enable their use in opto-electronic devices and scientific investigations. Here we show that an atomically thin buffer layer of hexagonal-boron nitride (hBN) protects themore » range of key opto-electronic, structural, and morphological properties of monolayer MoS 2 on Si-based substrates. The hBN buffer restores sharp diffraction patterns, improves monolayer flatness by nearly two-orders of magnitude, and causes over an order of magnitude enhancement in photoluminescence, compared to bare Si and SiO 2 substrates. Lastly, our demonstration provides a way of integrating MoS 2 and other 2D monolayers onto standard Si-substrates, thus furthering their technological applications and scientific investigations.« less

Atomic level structural modulation during the structural relaxation and its effect on magnetic properties of Fe81Si4B10P4Cu1 nanocrystalline alloy

NASA Astrophysics Data System (ADS)

Cao, C. C.; Zhu, L.; Meng, Y.; Zhai, X. B.; Wang, Y. G.

2018-06-01

The evolution of local structure and defects in the Fe81Si4B10P4Cu1 amorphous alloy during the structural relaxation has been investigated by Mössbauer spectroscopy, positron annihilation lifetime spectroscopy and transmission electron microscopy to explore their effects on magnetic properties of the nanocrystalline. The atomic rearrangements at the early stage of the structural relaxation cause the density increase of the amorphous matrix, but the subsequent atomic rearrangements contribute to the transformation of Fe3B-like atomic arrangements to FeB-like ones with the temperature increasing. As the structural relaxation processes, the released Fe atoms both from Fe3B- and Fe3P-like atomic arrangements result in the formation of new Fe clusters and the increase of Fe-Fe coordination number in the existing Fe clusters and the nucleation sites for α-Fe gradually increase, both of which promote the crystallization. However, the homogeneity of amorphous matrix will be finally destroyed under excessive relaxation temperature, which coarsens nanograins during the crystallization instead. Therefore, soft magnetic properties of the Fe81Si4B10P4Cu1 nanocrystalline alloy can be improved by pre-annealing the amorphous precursor at an appropriate temperature due to the atomic level structural optimization.

Complete Al-SI Order in Scapolite Me[subscript 37.5], Ideally Ca[subscript 3]Na[subscript 5][Al[subscript 8]Si[subscript 16]O[subscript 48

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

Antao, Sytle M.; Hassan, Ishmael; West Indies)

2011-09-06

The structure of an intermediate scapolite (Me{sub 36.6}) from Lake Clear, Ontario, was obtained using synchrotron high-resolution powder X-ray diffraction (HRPXRD) data and Rietveld structure refinement in space group P4{sub 2}/n. The chemical formula obtained by electron microprobe is Na{sub 2.19}Ca{sub 1.35}K{sub 0.16}[Al{sub 3.95}Si{sub 8.05}O{sub 24}]Cl{sub 0.55}(CO{sub 3}){sub 0.41}(SO{sub 4}){sub 0.04}, equivalent to Me{sub 36.6}. The unit-cell parameters are a 12.07899(1), c 7.583467(9) {angstrom}, and V 1106.443(2) {angstrom}{sup 3}. The average distances are = 1.617(1) {angstrom}, = 1.744(1) {angstrom}, and = 1.601(1) {angstrom}. Therefore, the T1 and T3 sites contain only Si atoms, and the T2 sitemore » contains only Al atoms, so the Al and Si atoms are completely ordered. Complete Al-Si order was predicted for Me{sub 37.5}, ideally Ca{sub 3}Na{sub 5}[Al{sub 8}Si{sub 16}O{sub 48}]Cl(CO{sub 3}), and is confirmed in this study. Antiphase domain boundaries (APBs) in scapolite cannot arise from Al-Si order because the average distances indicate complete Al-Si order in Me{sub 36.6}. If APBs were to arise from Al-Si order, switching of the T sites across the APBs will occur, and complete Al-Si order cannot be observed. Therefore, Al-Si order, which is present to various extents across the scapolite series, can be ruled out as the cause for the APBs. Order involving Cl and CO{sub 3} is the cause for the APBs in scapolite.« less

First-principles calculation of the effects of tetragonal distortions on the Gilbert damping parameter of Co2MnSi

NASA Astrophysics Data System (ADS)

Pradines, B.; Arras, R.; Calmels, L.

2017-05-01

We present an ab initio study of the influence of the tetragonal distortion, on the static and dynamic (Gilbert damping parameter) magnetic properties of a Co2MnSi crystal. This tetragonal distortion can for instance be due to strain, when Co2MnSi is grown on a substrate with a small lattice mismatch. Using fully relativistic Korringa-Kohn-Rostoker (KKR) calculations, in conjunction with the coherent potential approximation (CPA) to describe atomic disorder and the linear response formalism to compute the Gilbert damping parameter, we show that a tetragonal distortion can substantially change the properties of Co2MnSi, in a way which depends on the kind of atomic disorder.

Coupled electronic and atomic effects on defect evolution in silicon carbide under ion irradiation

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

Zhang, Yanwen; Xue, Haizhou; Zarkadoula, Eva

Understanding energy dissipation processes in electronic/atomic subsystems and subsequent non-equilibrium defect evolution is a long-standing challenge in materials science. In the intermediate energy regime, energetic particles simultaneously deposit a significant amount of energy to both electronic and atomic subsystems of silicon carbide (SiC). Here we show that defect evolution in SiC closely depends on the electronic-to-nuclear energy loss ratio (S e/S n), nuclear stopping powers ( dE/dx nucl), electronic stopping powers ( dE/dx ele), and the temporal and spatial coupling of electronic and atomic subsystem for energy dissipation. The integrated experiments and simulations reveal that: (1) increasing S e/S nmore » slows damage accumulation; (2) the transient temperatures during the ionization-induced thermal spike increase with dE/dx ele, which causes efficient damage annealing along the ion trajectory; and (3) for more condensed displacement damage within the thermal spike, damage production is suppressed due to the coupled electronic and atomic dynamics. Ionization effects are expected to be more significant in materials with covalent/ionic bonding involving predominantly well-localized electrons. Here, insights into the complex electronic and atomic correlations may pave the way to better control and predict SiC response to extreme energy deposition« less

Atomic structures of B20 FeGe thin films grown on the Si(111) surface

NASA Astrophysics Data System (ADS)

Kim, Wondong; Noh, Seungkyun; Yoon, Jisoo; Kim, Young Heon; Lee, Inho; Kim, Jae-Sung; Hwang, Chanyong

We investigated the growth and atomic structures of FeGe thin films on the Si (111) surface by using scanning tunneling microscopy (STM) and transmission electron microscopy (TEM). The 2 5nm- thick FeGe thin films were prepared on the clean Si(111) 7x7 surface by co-deposition of Fe and Ge from separated electron-beam evaporators. With direct deposition on the substrate at the temperature above 550 K, the surface of FeGe films was not smooth and consisted of coarse grains. By the combination of room-temperature annealing and post-annealing process around 800 K, the structure of FeGe thin films evolved into the well crystalized structures. Atom-resolved STM images revealed that there are at least four different surface terminations. We constructed atomic models for each surface terminations based on the bulk atomic arrangement of a B20 chiral structure and confirmed that the observed STM images are successfully reproduced by using computational simulations employing Vienna Ab Initio Simulation package (VASP) with a B20 chiral structure model. TEM cross-sectional images also support our atomic models by revealing clearly the characteristic zigzag features of B20 structures of FeGe(111) thin films.

Ortho and para hydrogen dimers on G/SiC(0001): combined STM and DFT study.

PubMed

Merino, P; Švec, M; Martínez, J I; Mutombo, P; Gonzalez, C; Martín-Gago, J A; de Andres, P L; Jelinek, P

2015-01-01

The hydrogen (H) dimer structures formed upon room-temperature H adsorption on single layer graphene (SLG) grown on SiC(0001) are addressed using a combined theoretical-experimental approach. Our study includes density functional theory (DFT) calculations for the full (6√3 × 6√3)R30° unit cell of the SLG/SiC(0001) substrate and atomically resolved scanning tunneling microscopy images determining simultaneously the graphene lattice and the internal structure of the H adsorbates. We show that H atoms normally group in chemisorbed coupled structures of different sizes and orientations. We make an atomic scale determination of the most stable experimental geometries, the small dimers and ellipsoid-shaped features, and we assign them to hydrogen adsorbed in para dimers and ortho dimers configuration, respectively, through comparison with the theory.

Determination of silicon in biomass and products of pyrolysis process via high-resolution continuum source atomic absorption spectrometry.

PubMed

Nakadi, Flávio V; Prodanov, Caroline; Boschetti, Wiliam; Vale, Maria Goreti R; Welz, Bernhard; de Andrade, Jailson B

2018-03-01

Thermochemical processes can convert the biomass into fuels, such as bio-oil. The biomass submitted to pyrolysis process, such as fibers, are generally rich in silicon, an element that can lead to damages in an engine when there is high concentration in a fuel. High-resolution continuum source atomic absorption spectrometry (HR-CS AAS) is an interesting alternative for Si determination in the products and byproducts of the pyrolysis process because, besides the flame (F) and graphite furnace (GF) atomizers, it has enhanced the application of direct analysis of solid samples (SS) within GF. This study aimed the development of methods to determine Si in biomass samples, their products and byproducts using HR-CS AAS. A high-resolution continuum source atomic absorption spectrometer contrAA 700 equipped with F and GF atomizers was used throughout the study. HR-CS F AAS (λ = 251.611nm, 1 detection pixel, N 2 O/C 2 H 2 flame) was used to evaluate Si content in biomass and ash, after a microwave-assisted acid digestion with HNO 3 and HF. HR-CS GF AAS (T pyr = 1400°C, T atom = 2650°C) has evaluated Si in pyrolysis water and bio-oil at 251.611nm, and in peach pit biomass and ash at 221.174nm using SS, both wavelengths with 1 detection pixel. Rhodium (300μg) was applied as permanent modifier and 10μgPd + 6μg Mg were pipetted onto the standards/samples at each analysis. Three different biomass samples were studied: palm tree fiber, coconut fiber and peach pit, and three certified reference materials (CRM) were used to verify the accuracy of the methods. The figures of merit were LOD 0.09-20mgkg -1 , and LOQ 0.3-20mgkg -1 , considering all the methods. There were no significant differences between the CRM certified values and the determined ones, using a Student t-test with a confidence interval of 95% (n = 5). Si concentration ranged from 0.11-0.92% mm -1 , 1.1-1.7mgkg -1 , 3.3-13mgkg -1 , and 0.41-1.4%mm -1 , in biomass, bio-oil, pyrolysis water and ash, respectively. Si remained mostly in the ash, leading to a mass fraction of up to 103%, even when the Si loss is not considered. Silicon concentration in bio-oil was below 1.7mgkg -1 , which is suitable for its application as a fuel. The developed methods using HR-CS AAS are suitable for Si determination in biomass, bio-oil, pyrolysis water, and ash. The application of bio-oil as an alternative fuel would be possible evaluating its Si content due to its low levels. The mass balance for Si has proved to be an important tool in order to evaluate the correct disposal of pyrolysis process byproducts. Copyright © 2017 Elsevier B.V. All rights reserved.

Ultralow 1/f Noise in a Heterostructure of Superconducting Epitaxial Cobalt Disilicide Thin Film on Silicon.

PubMed

Chiu, Shao-Pin; Yeh, Sheng-Shiuan; Chiou, Chien-Jyun; Chou, Yi-Chia; Lin, Juhn-Jong; Tsuei, Chang-Chyi

2017-01-24

High-precision resistance noise measurements indicate that the epitaxial CoSi 2 /Si heterostructures at 150 and 2 K (slightly above its superconducting transition temperature T c of 1.54 K) exhibit an unusually low 1/f noise level in the frequency range of 0.008-0.2 Hz. This corresponds to an upper limit of Hooge constant γ ≤ 3 × 10 -6 , about 100 times lower than that of single-crystalline aluminum films on SiO 2 capped Si substrates. Supported by high-resolution cross-sectional transmission electron microscopy studies, our analysis reveals that the 1/f noise is dominated by excess interfacial Si atoms and their dimer reconstruction induced fluctuators. Unbonded orbitals (i.e., dangling bonds) on excess Si atoms are intrinsically rare at the epitaxial CoSi 2 /Si(100) interface, giving limited trapping-detrapping centers for localized charges. With its excellent normal-state properties, CoSi 2 has been used in silicon-based integrated circuits for decades. The intrinsically low noise properties discovered in this work could be utilized for developing quiet qubits and scalable superconducting circuits for future quantum computing.

Isovalent substitutes play in different ways: Effects of isovalent substitution on the thermoelectric properties of CoSi0.98B0.02

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

Sun, Hui; Lu, Xu; Morelli, Donald T.

Boron-added CoSi, CoSi 0.98B 0.02, possesses a very high thermoelectric power factor of 60 μW cm -1 K -2 at room temperature, which is among the highest power factors that have ever been reported for near-room-temperature thermoelectric applications. Since the electrical properties of this material have been tuned properly, isovalent substitution for its host atoms are intentionally employed to reduce the lattice thermal conductivity while maintaining the electronic properties unchanged. In our previous work, the effect of Rh substitution for Co atoms on the thermoelectric properties of CoSi 0.98B 0.02 has been studied. Here we present a study of themore » substitution of Ge for Si atoms in this compound. Even though Ge and Rh are isovalent with their corresponding host atoms, they play different roles in determining the electrical and thermal transport properties. Through the evaluation of the lattice thermal conductivity by the Debye approximation and the comparison between the high-temperature Seebeck coefficients, we propose that Rh substitution leads to a further overlapping of the conduction and the valence bands while Ge substitution only shifts the Fermi level upward into the conduction band. Lastly, our results show that the influence of isovalent substitution on the electronic structure cannot be ignored when the alloying method is used to improve thermoelectric properties.« less

Isovalent substitutes play in different ways: Effects of isovalent substitution on the thermoelectric properties of CoSi{sub 0.98}B{sub 0.02}

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

Sun, Hui, E-mail: huisun3@iflytek.com; Lu, Xu; Morelli, Donald T.

Boron-added CoSi, CoSi{sub 0.98}B{sub 0.02}, possesses a very high thermoelectric power factor of 60 μW cm{sup −1} K{sup −2} at room temperature, which is among the highest power factors that have ever been reported for near-room-temperature thermoelectric applications. Since the electrical properties of this material have been tuned properly, isovalent substitution for its host atoms is intentionally employed to reduce the lattice thermal conductivity while maintaining the electronic properties unchanged. In our previous work, the effect of Rh substitution for Co atoms on the thermoelectric properties of CoSi{sub 0.98}B{sub 0.02} has been studied. Here, we present a study of the substitutionmore » of Ge for Si atoms in this compound. Even though Ge and Rh are isovalent with their corresponding host atoms, they play different roles in determining the electrical and thermal transport properties. Through the evaluation of the lattice thermal conductivity by the Debye approximation and the comparison between the high-temperature Seebeck coefficients, we propose that Rh substitution leads to a further overlapping of the conduction and the valence bands, while Ge substitution only shifts the Fermi level upward into the conduction band. Our results show that the influence of isovalent substitution on the electronic structure cannot be ignored when the alloying method is used to improve thermoelectric properties.« less

Isovalent substitutes play in different ways: Effects of isovalent substitution on the thermoelectric properties of CoSi0.98B0.02

DOE PAGES

Sun, Hui; Lu, Xu; Morelli, Donald T.

2016-07-21

Boron-added CoSi, CoSi 0.98B 0.02, possesses a very high thermoelectric power factor of 60 μW cm -1 K -2 at room temperature, which is among the highest power factors that have ever been reported for near-room-temperature thermoelectric applications. Since the electrical properties of this material have been tuned properly, isovalent substitution for its host atoms are intentionally employed to reduce the lattice thermal conductivity while maintaining the electronic properties unchanged. In our previous work, the effect of Rh substitution for Co atoms on the thermoelectric properties of CoSi 0.98B 0.02 has been studied. Here we present a study of themore » substitution of Ge for Si atoms in this compound. Even though Ge and Rh are isovalent with their corresponding host atoms, they play different roles in determining the electrical and thermal transport properties. Through the evaluation of the lattice thermal conductivity by the Debye approximation and the comparison between the high-temperature Seebeck coefficients, we propose that Rh substitution leads to a further overlapping of the conduction and the valence bands while Ge substitution only shifts the Fermi level upward into the conduction band. Lastly, our results show that the influence of isovalent substitution on the electronic structure cannot be ignored when the alloying method is used to improve thermoelectric properties.« less

Boron doping induced thermal conductivity enhancement of water-based 3C-Si(B)C nanofluids.

PubMed

Li, Bin; Jiang, Peng; Zhai, Famin; Chen, Junhong; Bei, Guoping; Hou, Xinmei; Chou, Kuo-Chih

2018-08-31

In this paper, the fabrication and thermal conductivity (TC) of water-based nanofluids using boron (B)-doped SiC as dispersions are reported. Doping B into the β-SiC phase leads to the shrinkage of the SiC lattice due to the substitution of Si atoms (0.134 nm radius) by smaller B atoms (0.095 nm radius). The presence of B in the SiC phase also promotes crystallization and grain growth of obtained particles. The tailored crystal structure and morphology of B-doped SiC nanoparticles are beneficial for the TC improvement of the nanofluids by using them as dispersions. Using B-doped SiC nanoparticles as dispersions for nanofluids, a remarkable improvement in stability was achieved in SiC-B6 nanofluid at pH 11 by means of the Zeta potential measurement. By dispersing B-doped SiC nanoparticles in water-based fluids, the TC of the as-prepared nanofluids containing only 0.3 vol.% SiC-B6 nanoparticles is remarkably raised to 39.3% at 30 °C compared to the base fluids, and is further enhanced with the increased temperature. The main reasons for the improvement in TC of SiC-B6 nanofluids are more stable dispersion and intensive charge ions vibration around the surface of nanoparticles as well as the enhanced TC of the SiC-B dispersions.

Photoluminescence Study of N-Type Thermal Conversion in Semi-Insulating GaAs.

DTIC Science & Technology

1982-12-01

free electron to the crystal. For example, in GaAs, a tellurium atom on an arsenic site (TeAs) or a silicon atom on a gallium site (SiGa) are donor atoms...Photoconductivity Photoluminescenc Silicon, SiGa 5.81 6.80 Germanium, GeGa 6.08 Sulfur, SAs 6.10 Selenium, SeAs 5.89 6.10 Tellurium , TeAs When an electron...34 to the neutral donor or acceptor (Ref 16:15). The following excitonic com- plexes have been observed in GaAs: (i) exciton bound to a neutron donor at

A Si I atomic model for NLTE spectropolarimetric diagnostics of the 10 827 Å line

NASA Astrophysics Data System (ADS)

Shchukina, N. G.; Sukhorukov, A. V.; Trujillo Bueno, J.

2017-07-01

Aims: The Si I 10 827 Å line is commonly used for spectropolarimetric diagnostics of the solar atmosphere. First, we aim at quantifying the sensitivity of the Stokes profiles of this line to non-local thermodynamic equilibrium (NLTE) effects. Second, we aim at facilitating NLTE diagnostics of the Si I 10 827 Å line. To this end, we propose the use of a relatively simple silicon model atom, which allows a fast and accurate computation of Stokes profiles. The NLTE Stokes profiles calculated using this simple model atom are very similar to those obtained via the use of a very comprehensive silicon model atom. Methods: We investigate the impact of the NLTE effects on the Si I 10 827 Å line by means of multilevel radiative transfer calculations in a three-dimensional (3D) model atmosphere taken from a state-of-the-art magneto-convection simulation with small-scale dynamo action. We calculate the emergent Stokes profiles for this line at the solar disk center and for every vertical column of the 3D snapshot model, neglecting the effects of horizontal radiative transfer. Results: We find significant departures from LTE in the Si I 10 827 Å line, not only in the intensity but also in the linearly and circularly polarized profiles. At wavelengths around 0.1 Å, where most of the Stokes Q, U, and V peaks of the Si I 10 827 Å line occur, the differences between the NLTE and LTE profiles are comparable with the Stokes amplitudes themselves. The deviations from LTE increase with increasing Stokes Q, U, and V signals. Concerning the Stokes V profiles, the NLTE effects correlate with the magnetic field strength in the layers where such circular polarization signals are formed. Conclusions: The NLTE effects should be taken into account when diagnosing the emergent Stokes I profiles as well as the Stokes Q, U, and V profiles of the Si I 10 827 Å line. The sixteen-level silicon model atom proposed here, with six radiative bound-bound transitions, is suitable to account for the physics of formation of the Si I 10 827 Å line and for modeling and inverting its Stokes profiles without assuming LTE.

Stereo-selective binding of chlorobenzene on Si(111)-7×7

NASA Astrophysics Data System (ADS)

Cao, Y.; Deng, J. F.; Xu, G. Q.

2000-03-01

The adsorption and binding of chlorobenzene (C6H5Cl) on clean and D-modified Si(111)-7×7 surfaces have been investigated using high resolution electron energy loss spectroscopy (HREELS) and thermal desorption spectroscopy (TDS). On a clean surface, both chemisorbed and physisorbed C6H5Cl are observed at an adsorption temperature of 110 K. The HREEL spectra show direct evidence for the presence of both sp2 and sp3 carbon atoms in chemisorbed C6H5Cl molecules on Si(111)-7×7. Upon D-modification, the chemisorption of C6H5Cl decreases rapidly with increasing D-coverage (θD). At θD=1/3 ML, only physisorbed chlorobenzene is detected, which strongly suggests the involvement of rest-atoms in the chemisorption of C6H5Cl. Combined with the scanning tunneling microscopy (STM) results by Chen et al. [Surf. Sci. 340, 224 (1995)] showing the participation of adatoms in the binding, we propose that the 2,5-carbon atoms in C6H5Cl are stereo-selectively di-σ bonded to a pair of adjacent adatom and rest-atom on the Si(111)-7×7 surface, yielding a 2,5-chlorocyclohexadienelike surface adduct.

Double-atomic layer of Tl on Si(111): Atomic arrangement and electronic properties

NASA Astrophysics Data System (ADS)

Mihalyuk, Alexey N.; Bondarenko, Leonid V.; Tupchaya, Alexandra Y.; Gruznev, Dimitry V.; Chou, Jyh-Pin; Hsing, Cheng-Rong; Wei, Ching-Ming; Zotov, Andrey V.; Saranin, Alexander A.

2018-02-01

Metastable double-atomic layer of Tl on Si(111) has recently been found to display interesting electric properties, namely superconductivity below 0.96 K and magnetic-field-induced transition into an insulating phase intermediated by a quantum metal state. In the present work, using a set of experimental techniques, including low-energy electron diffraction, scanning tunneling microscopy, angle-resolved photoelectron spectroscopy, in a combination with density-functional-theory calculations, we have characterized atomic and electronic properties of the Tl double layer on Si(111). The double Tl layer has been concluded to contain ∼ 2.4 monolayer of Tl. A top Tl layer has a '1 × 1' basic structure and displays 6 × 6 moiré pattern which originates from various residence sites of Tl atoms. Upon cooling below ∼ 140 K, the 6 × 6 moiré pattern changes to that having a 6√{ 3} × 6√{ 3} periodicity. However, the experimentally determined electron band dispersions show a 1 × 1 periodicity. The calculated band structure unfolded into the 1 × 1 surface Brillouin zone reproduces well the main features of the photoelectron spectra.

One-atom-layer 4×4 compound in (Tl, Pb)/Si(111) system

NASA Astrophysics Data System (ADS)

Mihalyuk, A. N.; Hsing, C. R.; Wei, C. M.; Gruznev, D. V.; Bondarenko, L. V.; Tupchaya, A. Y.; Zotov, A. V.; Saranin, A. A.

2017-03-01

An ordered 4×4-periodicity 2D compound has been found in the (Tl, Pb)/Si(111) system and its composition, structure and electronic properties have been characterized using low-energy electron diffraction, scanning tunneling microscopy observations and density-functional-theory calculations. The compound has been concluded to contain 9 Tl atoms and 12 Pb atoms per 4×4 unit cell, i.e., 0.56 ML of Tl and 0.75 ML of Pb. Structural model was proposed for the 4×4-(Tl, Pb) compound where building blocks are a hexagonal array of 12 Pb atoms, a triangular array of 6 Tl atoms and a Tl trimer. The proposed structure has a C3 symmetry and occurs in the two equivalent orientations. The electron band structure of the compound contains two metallic spin-split surface-state bands. Bearing in mind the advanced properties of the known √{ 3 } ×√{ 3 } 2D compound in the same (Tl, Pb)/Si(111) system (i.e., combination of giant Rashba effect and superconductivity), the found 4×4-(Tl, Pb) compound is believed to be a promising object for exploration of its superconductive properties.

Effects of inter-tube coupling on the electro-optical properties of silicon carbide nanotube bundles studied by density functional theory

NASA Astrophysics Data System (ADS)

Behzad, Somayeh

2015-09-01

The electronic and optical properties of bundled armchair and zigzag silicon carbide nanotubes (SiCNTs) are investigated by using density functional theory. The effects of inter-tube coupling on the electronic dispersions of SiCNT bundles are demonstrated. It was found that the band structure of (6, 0) SiCNT bundle shows metallic feature. The calculated dielectric functions of the armchair and zigzag bundles are similar to that of the isolated tubes, except for the appearance of broadened peaks, small shifts of peak positions about 0.1 eV and increasing of peak intensities. For (6, 0) SiCNT with smaller radius, by considering interband and interaband transitions, the band structure coupling causes an extra peak at low energies.

Periodically Aligned Si Nanopillar Arrays as Efficient Antireflection Layers for Solar Cell Applications

PubMed Central

2010-01-01

Periodically aligned Si nanopillar (PASiNP) arrays were fabricated on Si substrate via a silver-catalyzed chemical etching process using the diameter-reduced polystyrene spheres as mask. The typical sub-wavelength structure of PASiNP arrays had excellent antireflection property with a low reflection loss of 2.84% for incident light within the wavelength range of 200–1,000 nm. The solar cell incorporated with the PASiNP arrays exhibited a power conversion efficiency (PCE) of ~9.24% with a short circuit current density (JSC) of ~29.5 mA/cm2 without using any extra surface passivation technique. The high PCE of PASiNP array-based solar cell was attributed to the excellent antireflection property of the special periodical Si nanostructure. PMID:21124636

Reaction of Si nanopowder with water investigated by FT-IR and XPS

NASA Astrophysics Data System (ADS)

Imamura, Kentaro; Kobayashi, Yuki; Matsuda, Shinsuke; Akai, Tomoki; Kobayashi, Hikaru

2017-08-01

The initial reaction of Si nanopowder with water to generate hydrogen is investigated using FT-IR and XPS measurements. Si nanopowder is fabricated using the simple beads milling method. For HF-etched Si nanopowder, strong peaks due to Si-H and Si-H2 stretching vibrational modes and a weak shoulder peak due to Si-H3 are observed. Although no peaks due to oxide is observed in the Si 2p XPS spectrum, weak vibrational peaks due to HSiO2 and HSiO3 species are observable. The hydrogen generation rate greatly increases with pH, indicating that the reacting species is hydroxide ions (OH- ions). After the reaction, the intensities of the peaks due to SiH and SiH2 species decrease while those for HSiO, HSiO2, and HSiO3 species increase. This result demonstrates that OH- ions attack Si back-bonds, with surface Si-H bonds remaining. After initial reaction of HF-etched Si nanopowder with heavy water, vibrational peaks for SiD, SiDH, and SiDH2 appear, and then, a peak due to DSiO3 species is observed, but no peaks due to DSiO2 and DSiO species are observable. This result indicates that SiD, SiDH, and SiDH2 species are formed by substitution reactions, followed by oxidation of back-bonds to form DSiO3 species. After immersion in D2O for a day, 37% H atoms on the surface are replaced to D atoms.

(113) Facets of Si-Ge/Si Islands; Atomic Scale Simulation

NASA Astrophysics Data System (ADS)

Kassem, Hassan

We have studied, by computer simulation, some static and vibrationnal proprieties of SiGe/Si islands. We have used a Valence Force Field combined to Monte Carlo technique to study the growth of Ge and SiGe on (001)Si substrates. We have focalised on the case of large pyramidal islands presenting (113) facets on the free (001)Si surface with various non uniform composition inside the islands. The deformation inside the islands and Raman spectroscopy are discussed.

Study of diffusion and local structure of sodium-silicate liquid: the molecular dynamic simulation

NASA Astrophysics Data System (ADS)

Hung, Pham Khac; Noritake, Fumiya; San, Luyen Thi; Van, To Ba; Vinh, Le The

2017-10-01

A systematic analysis on sodium-silicate melt with various silica contents was carried out. The simulation revealed two diffusion mechanisms occurred in the melt: the bond-breaking and hopping between sites. The local structure was analyzed through T-simplexes. It was revealed that T-clusters have a non-spherical shape and represent the diffusion channel, in which Na atoms are dominant, but no any O atoms are located. The SiO2-poor melt acquires a long channel. In contrast, the SiO2-rich melt consists of unconnected short channels. The simulation also revealed the immobile and mobile regions which differ in local structure and constituent composition. We propose a new CL-function to characterizing the spatial distribution of different atom component. The spatial distribution of mobile and immobile atoms is found quite different. In particular, the immobile atoms are concentrated in high-density regions possessing very large density of immobile atoms. The spatial distribution of mobile atoms in contrast is more homogeneous.

Delaminated graphene at silicon carbide facets: atomic scale imaging and spectroscopy.

PubMed

Nicotra, Giuseppe; Ramasse, Quentin M; Deretzis, Ioannis; La Magna, Antonino; Spinella, Corrado; Giannazzo, Filippo

2013-04-23

Atomic-resolution structural and spectroscopic characterization techniques (scanning transmission electron microscopy and electron energy loss spectroscopy) are combined with nanoscale electrical measurements (conductive atomic force microscopy) to study at the atomic scale the properties of graphene grown epitaxially through the controlled graphitization of a hexagonal SiC(0001) substrate by high temperature annealing. This growth technique is known to result in a pronounced electron-doping (∼10(13) cm(-2)) of graphene, which is thought to originate from an interface carbon buffer layer strongly bound to the substrate. The scanning transmission electron microscopy analysis, carried out at an energy below the knock-on threshold for carbon to ensure no damage is imparted to the film by the electron beam, demonstrates that the buffer layer present on the planar SiC(0001) face delaminates from it on the (112n) facets of SiC surface steps. In addition, electron energy loss spectroscopy reveals that the delaminated layer has a similar electronic configuration to purely sp2-hybridized graphene. These observations are used to explain the local increase of the graphene sheet resistance measured around the surface steps by conductive atomic force microscopy, which we suggest is due to significantly lower substrate-induced doping and a resonant scattering mechanism at the step regions. A first-principles-calibrated theoretical model is proposed to explain the structural instability of the buffer layer on the SiC facets and the resulting delamination.

A modified Embedded-Atom Method interatomic potential for uranium-silicide

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

Beeler, Benjamin; Baskes, Michael; Andersson, David

Uranium-silicide (U-Si) fuels are being pursued as a possible accident tolerant fuel (ATF). This uranium alloy fuel bene ts from higher thermal conductivity and higher ssile density compared to uranium dioxide (UO 2). In order to perform engineering scale nuclear fuel performance simulations, the material properties of the fuel must be known. Currently, the experimental data available for U-Si fuels is rather limited. Thus, multiscale modeling e orts are underway to address this gap in knowledge. In this study, a semi-empirical modi ed Embedded-Atom Method (MEAM) potential is presented for the description of the U-Si system. The potential is ttedmore » to the formation energy, defect energies and structural properties of U 3Si 2. The primary phase of interest (U 3Si 2) is accurately described over a wide temperature range and displays good behavior under irradiation and with free surfaces. The potential can also describe a variety of U-Si phases across the composition spectrum.« less

Aluminum silicide microparticles transformed from aluminum thin films by hypoeutectic interdiffusion

PubMed Central

2014-01-01

Aluminum silicide microparticles with oxidized rough surfaces were formed on Si substrates through a spontaneous granulation process of Al films. This microparticle formation was caused by interdiffusion of Al and Si atoms at hypoeutectic temperatures of Al-Si systems, which was driven by compressive stress stored in Al films. The size, density, and the composition of the microparticles could be controlled by adjusting the annealing temperature, time, and the film thickness. High-density microparticles of a size around 10 μm and with an atomic ratio of Si/Al of approximately 0.8 were obtained when a 90-nm-thick Al film on Si substrate was annealed for 9 h at 550°C. The microparticle formation resulted in a rapid increase of the sheet resistance, which is a consequence of substantial consumption of Al film. This simple route to size- and composition-controllable microparticle formation may lay a foundation stone for the thermoelectric study on Al-Si alloy-based heterogeneous systems. PMID:24994964

Aluminum silicide microparticles transformed from aluminum thin films by hypoeutectic interdiffusion.

PubMed

Noh, Jin-Seo

2014-01-01

Aluminum silicide microparticles with oxidized rough surfaces were formed on Si substrates through a spontaneous granulation process of Al films. This microparticle formation was caused by interdiffusion of Al and Si atoms at hypoeutectic temperatures of Al-Si systems, which was driven by compressive stress stored in Al films. The size, density, and the composition of the microparticles could be controlled by adjusting the annealing temperature, time, and the film thickness. High-density microparticles of a size around 10 μm and with an atomic ratio of Si/Al of approximately 0.8 were obtained when a 90-nm-thick Al film on Si substrate was annealed for 9 h at 550°C. The microparticle formation resulted in a rapid increase of the sheet resistance, which is a consequence of substantial consumption of Al film. This simple route to size- and composition-controllable microparticle formation may lay a foundation stone for the thermoelectric study on Al-Si alloy-based heterogeneous systems.

A modified Embedded-Atom Method interatomic potential for uranium-silicide

DOE PAGES

Beeler, Benjamin; Baskes, Michael; Andersson, David; ...

2017-08-18

Uranium-silicide (U-Si) fuels are being pursued as a possible accident tolerant fuel (ATF). This uranium alloy fuel bene ts from higher thermal conductivity and higher ssile density compared to uranium dioxide (UO 2). In order to perform engineering scale nuclear fuel performance simulations, the material properties of the fuel must be known. Currently, the experimental data available for U-Si fuels is rather limited. Thus, multiscale modeling e orts are underway to address this gap in knowledge. In this study, a semi-empirical modi ed Embedded-Atom Method (MEAM) potential is presented for the description of the U-Si system. The potential is ttedmore » to the formation energy, defect energies and structural properties of U 3Si 2. The primary phase of interest (U 3Si 2) is accurately described over a wide temperature range and displays good behavior under irradiation and with free surfaces. The potential can also describe a variety of U-Si phases across the composition spectrum.« less

A modified Embedded-Atom Method interatomic potential for uranium-silicide

NASA Astrophysics Data System (ADS)

Beeler, Benjamin; Baskes, Michael; Andersson, David; Cooper, Michael W. D.; Zhang, Yongfeng

2017-11-01

Uranium-silicide (U-Si) fuels are being pursued as a possible accident tolerant fuel (ATF). This uranium alloy fuel benefits from higher thermal conductivity and higher fissile density compared to uranium dioxide (UO2). In order to perform engineering scale nuclear fuel performance simulations, the material properties of the fuel must be known. Currently, the experimental data available for U-Si fuels is rather limited. Thus, multiscale modeling efforts are underway to address this gap in knowledge. In this study, a semi-empirical modified Embedded-Atom Method (MEAM) potential is presented for the description of the U-Si system. The potential is fitted to the formation energy, defect energies and structural properties of U3Si2. The primary phase of interest (U3Si2) is accurately described over a wide temperature range and displays good behavior under irradiation and with free surfaces. The potential can also describe a variety of U-Si phases across the composition spectrum.

A computational study on the adsorption configurations and reactions of SiHx(x = 1-4) on clean and H-covered Si(100) surfaces

NASA Astrophysics Data System (ADS)

Le, Thong N.-M.; Raghunath, P.; Huynh, Lam K.; Lin, M. C.

2016-11-01

Possible adsorption configurations of H and SiHx (x = 1 - 4) on clean and H-covered Si(100) surfaces are determined by using spin-polarized DFT calculations. The results show that, on the clean surface, the gas-phase hydrogen atom and SiH3 radicals effectively adsorb on the top sites, while SiH and SiH2 prefer the bridge sites of the first layer. Another possibility for SiH is to reside on the hollow sites with a triple-bond configuration. For a partially H-coverd Si(100) surface, the mechanism is similar but with higher adsorption energies in most cases. This suggests that the surface species become more stable in the presence of surface hydrogens. The minimum energy paths for the adsorption/migration and reactions of H/SiHx species on the surfaces are explored using the climbing image-nudged elastic band method. The competitive surface processes for Si thin-film formation from SiHx precursors are also predicted. The study reveals that the migration of hydrogen adatom is unimportant with respect to leaving open surface sites because of its high barriers (>29.0 kcal/mol). Alternatively, the abstraction of hydrogen adatoms by H/SiHx radicals is more favorable. Moreover, the removal of hydrogen atoms from adsorbed SiHx, an essential step for forming Si layers, is dominated by abstraction rather than the decomposition processes.

Gold catalyzed nickel disilicide formation: a new solid-liquid-solid phase growth mechanism.

PubMed

Tang, Wei; Picraux, S Tom; Huang, Jian Yu; Liu, Xiaohua; Tu, K N; Dayeh, Shadi A

2013-01-01

The vapor-liquid-solid (VLS) mechanism is the predominate growth mechanism for semiconductor nanowires (NWs). We report here a new solid-liquid-solid (SLS) growth mechanism of a silicide phase in Si NWs using in situ transmission electron microcopy (TEM). The new SLS mechanism is analogous to the VLS one in relying on a liquid-mediating growth seed, but it is fundamentally different in terms of nucleation and mass transport. In SLS growth of Ni disilicide, the Ni atoms are supplied from remote Ni particles by interstitial diffusion through a Si NW to the pre-existing Au-Si liquid alloy drop at the tip of the NW. Upon supersaturation of both Ni and Si in Au, an octahedral nucleus of Ni disilicide (NiSi2) forms at the center of the Au liquid alloy, which thereafter sweeps through the Si NW and transforms Si into NiSi2. The dissolution of Si by the Au alloy liquid mediating layer proceeds with contact angle oscillation at the triple point where Si, oxide of Si, and the Au alloy meet, whereas NiSi2 is grown from the liquid mediating layer in an atomic stepwise manner. By using in situ quenching experiments, we are able to measure the solubility of Ni and Si in the Au-Ni-Si ternary alloy. The Au-catalyzed mechanism can lower the formation temperature of NiSi2 by 100 °C compared with an all solid state reaction.

Atomic structure and stoichiometry of In(Ga)As/GaAs quantum dots grown on an exact-oriented GaP/Si(001) substrate

NASA Astrophysics Data System (ADS)

Schulze, C. S.; Huang, X.; Prohl, C.; Füllert, V.; Rybank, S.; Maddox, S. J.; March, S. D.; Bank, S. R.; Lee, M. L.; Lenz, A.

2016-04-01

The atomic structure and stoichiometry of InAs/InGaAs quantum-dot-in-a-well structures grown on exactly oriented GaP/Si(001) are revealed by cross-sectional scanning tunneling microscopy. An averaged lateral size of 20 nm, heights up to 8 nm, and an In concentration of up to 100% are determined, being quite similar compared with the well-known quantum dots grown on GaAs substrates. Photoluminescence spectra taken from nanostructures of side-by-side grown samples on GaP/Si(001) and GaAs(001) show slightly blue shifted ground-state emission wavelength for growth on GaP/Si(001) with an even higher peak intensity compared with those on GaAs(001). This demonstrates the high potential of GaP/Si(001) templates for integration of III-V optoelectronic components into silicon-based technology.

Revisiting pressure-induced phase transition in silicon clathrates using Ge substitution

DOE PAGES

Blancon, Jean-Christophe Robert; Machon, Denis; Pischedda, Vittoria; ...

2016-04-11

Ba 8Si 39Ge 7 and Ba 8Si 29Ge 17 have been studied at high pressure using x-ray diffraction and x-ray absorption spectroscopy (XAS) at the Ge K edge. In Ba 8Si 39Ge 7, a transition is observed similar to the one in Ba 8Si 46, apparently isostructural. However, the XAS data analysis shows that the transformation is related to the off-centering of the Ba atoms. A theoretical model based on a Landau potential suggests that this transition is second order, with a symmetry-breaking mechanism related to the Ba displacement probably initiated by the vacancy creation or local distortion predicted theoretically.more » Lastly, this analysis gives a coherent picture of the phase transition mechanism. In the case of Ba 8Si 29Ge 17, such phase transition is not observed as the Ba atoms appear already off-center at ambient pressure.« less

Revisiting pressure-induced phase transition in silicon clathrates using Ge substitution

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

Blancon, Jean-Christophe Robert; Machon, Denis; Pischedda, Vittoria

Ba 8Si 39Ge 7 and Ba 8Si 29Ge 17 have been studied at high pressure using x-ray diffraction and x-ray absorption spectroscopy (XAS) at the Ge K edge. In Ba 8Si 39Ge 7, a transition is observed similar to the one in Ba 8Si 46, apparently isostructural. However, the XAS data analysis shows that the transformation is related to the off-centering of the Ba atoms. A theoretical model based on a Landau potential suggests that this transition is second order, with a symmetry-breaking mechanism related to the Ba displacement probably initiated by the vacancy creation or local distortion predicted theoretically.more » Lastly, this analysis gives a coherent picture of the phase transition mechanism. In the case of Ba 8Si 29Ge 17, such phase transition is not observed as the Ba atoms appear already off-center at ambient pressure.« less

Conductive-probe atomic force microscopy characterization of silicon nanowire

PubMed Central

2011-01-01

The electrical conduction properties of lateral and vertical silicon nanowires (SiNWs) were investigated using a conductive-probe atomic force microscopy (AFM). Horizontal SiNWs, which were synthesized by the in-plane solid-liquid-solid technique, are randomly deployed into an undoped hydrogenated amorphous silicon layer. Local current mapping shows that the wires have internal microstructures. The local current-voltage measurements on these horizontal wires reveal a power law behavior indicating several transport regimes based on space-charge limited conduction which can be assisted by traps in the high-bias regime (> 1 V). Vertical phosphorus-doped SiNWs were grown by chemical vapor deposition using a gold catalyst-driving vapor-liquid-solid process on higly n-type silicon substrates. The effect of phosphorus doping on the local contact resistance between the AFM tip and the SiNW was put in evidence, and the SiNWs resistivity was estimated. PMID:21711623

Direct evidence of the recombination of silicon interstitial atoms at the silicon surface

NASA Astrophysics Data System (ADS)

Lamrani, Y.; Cristiano, F.; Colombeau, B.; Scheid, E.; Calvo, P.; Schäfer, H.; Claverie, Alain

2004-02-01

In this experiment, a Si wafer containing four lightly doped B marker layers epitaxially grown by CVD has been implanted with 100 keV Si + ions to a dose of 2 × 10 14 ions/cm 2 and annealed at 850 °C for several times in an RTA system in flowing N 2. TEM and SIMS analysis, in conjunction with a transient enhanced diffusion (TED) evaluation method based on the kick-out diffusion mechanism, have allowed us to accurately study the boron TED evolution in presence of extended defects. We show that the silicon surface plays a key role in the recombination of Si interstitial atoms by providing the first experimental evidence of the resulting Si ints supersaturation gradient between the defect region and the surface. Our results indicate an upper limit of about 200 nm for the surface recombination length of Si interstitials at 850 °C in a N 2 ambient.

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

PubMed

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

2015-12-01

The following manuscript presents a novel approach for creating lattice based models of Sb-doped Si directly from atom probe reconstructions for the purposes of improving information on dopant positioning and directly informing quantum mechanics based materials modeling approaches. Sophisticated crystallographic analysis techniques are used to detect latent crystal structure within the atom probe reconstructions with unprecedented accuracy. A distortion correction algorithm is then developed to precisely calibrate the detected crystal structure to the theoretically known diamond cubic lattice. The reconstructed atoms are then positioned on their most likely lattice positions. Simulations are then used to determine the accuracy of such an approach and show that improvements to short-range order measurements are possible for noise levels and detector efficiencies comparable with experimentally collected atom probe data. Copyright © 2015 Elsevier B.V. All rights reserved.

Research in Chemical Kinetics. Annual Report, 1993

DOE R&D Accomplishments Database

Rowland, F. S.

1993-01-01

Progress on the seven projects under this contract is reported. The projects are: (1) Chlorine atom reactions with vinyl bromide. Mass spectrometric investigations of the anti-Markownikoff rule. (2) Chlorine atom reactions with CF{sub 2}{double_bond}CFBr. (3) Gas phase thermal {sup 38}Cl reactions with (CH{sub 2}{double_bond}CH){sub n}M (M=Sn, Si, n=4; M=Sb, n=3; M=Hg, n=2). (4) Gas phase reactions of thermal chlorine atoms with (CH{sub 3}){sub 4}M (M=C, Si, Ge, Sn, Pb). (5) Hydrogen abstraction reactions by thermal chlorine atoms with HFCs, HCFCs, and halomethanes. (6) Half-stabilization pressure of chlorine atoms plus ethylene in a nitrogen bath. (7) {sup 14}C content of atmospheric OCS, C{sub 2}H{sub 6} and C{sub 3}H{sub 8}.

Deterministic Line-Shape Programming of Silicon Nanowires for Extremely Stretchable Springs and Electronics.

PubMed

Xue, Zhaoguo; Sun, Mei; Dong, Taige; Tang, Zhiqiang; Zhao, Yaolong; Wang, Junzhuan; Wei, Xianlong; Yu, Linwei; Chen, Qing; Xu, Jun; Shi, Yi; Chen, Kunji; Roca I Cabarrocas, Pere

2017-12-13

Line-shape engineering is a key strategy to endow extra stretchability to 1D silicon nanowires (SiNWs) grown with self-assembly processes. We here demonstrate a deterministic line-shape programming of in-plane SiNWs into extremely stretchable springs or arbitrary 2D patterns with the aid of indium droplets that absorb amorphous Si precursor thin film to produce ultralong c-Si NWs along programmed step edges. A reliable and faithful single run growth of c-SiNWs over turning tracks with different local curvatures has been established, while high resolution transmission electron microscopy analysis reveals a high quality monolike crystallinity in the line-shaped engineered SiNW springs. Excitingly, in situ scanning electron microscopy stretching and current-voltage characterizations also demonstrate a superelastic and robust electric transport carried by the SiNW springs even under large stretching of more than 200%. We suggest that this highly reliable line-shape programming approach holds a strong promise to extend the mature c-Si technology into the development of a new generation of high performance biofriendly and stretchable electronics.

Laser-assisted atom probe tomography of four paired poly-Si/SiO2 multiple-stacks with each thickness of 10 nm

NASA Astrophysics Data System (ADS)

Kwak, C.-M.; Seol, J.-B.; Kim, Y.-T.; Park, C.-G.

2017-02-01

For the past 10 years, laser-assisted atom probe tomography (APT) analysis has been performed to quantify the near-atomic scale distribution of elements and their local chemical compositions within interfaces that determine the design, processing, and properties of virtually all materials. However, the nature of the occurring laser-induced emission at the surface of needle-shaped sample is highly complex and it has been an ongoing challenge to understand the surface-related interactions between laser-sources and tips containing non-conductive oxides for a robust and reliable analysis of multiple-stacked devices. Here, we find that the APT analysis of four paired poly-Si/SiO2 (conductive/non-conductive) multiple stacks with each thickness of 10 nm is governed by experimentally monitoring three experimental conditions, such as laser-beam energies ranged from 30 to 200 nJ, analysis temperatures varying with 30-100 K, and the inclination of aligned interfaces within a given tip toward analysis direction. Varying with laser-energy and analysis temperature, a drastic compositional ratio of doubly charged Si ions to single charged Si ions within conductive poly-Si layers is modified, as compared with ones detected in the non-conductive layers. Severe distorted APT images of multiple stacks are also inevitable, especially at the conductive layers, and leading to a lowering of the successful analysis yields. This lower throughput has been overcome though changing the inclination of interfaces within a given tip to analysis direction (planar interfaces parallel to the tip axis), but significant deviations in chemical compositions of a conductive layer counted from those of tips containing planar interfaces perpendicular to the tip axis are unavoidable owing to the Si2, SiH2O, and Si2O ions detected, for the first time, within poly-Si layers.

Correlation of film density and wet etch rate in hydrofluoric acid of plasma enhanced atomic layer deposited silicon nitride

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

Provine, J., E-mail: jprovine@stanford.edu; Schindler, Peter; Kim, Yongmin

2016-06-15

The continued scaling in transistors and memory elements has necessitated the development of atomic layer deposition (ALD) of silicon nitride (SiN{sub x}), particularly for use a low k dielectric spacer. One of the key material properties needed for SiN{sub x} films is a low wet etch rate (WER) in hydrofluoric (HF) acid. In this work, we report on the evaluation of multiple precursors for plasma enhanced atomic layer deposition (PEALD) of SiN{sub x} and evaluate the film’s WER in 100:1 dilutions of HF in H{sub 2}O. The remote plasma capability available in PEALD, enabled controlling the density of the SiN{submore » x} film. Namely, prolonged plasma exposure made films denser which corresponded to lower WER in a systematic fashion. We determined that there is a strong correlation between WER and the density of the film that extends across multiple precursors, PEALD reactors, and a variety of process conditions. Limiting all steps in the deposition to a maximum temperature of 350 °C, it was shown to be possible to achieve a WER in PEALD SiN{sub x} of 6.1 Å/min, which is similar to WER of SiN{sub x} from LPCVD reactions at 850 °C.« less

Auger electron diffraction study of the initial stage of Ge heteroepitaxy on Si(001)

NASA Astrophysics Data System (ADS)

Sasaki, M.; Abukawa, T.; Yeom, H. W.; Yamada, M.; Suzuki, S.; Sato, S.; Kono, S.

1994-12-01

The initial stage of pure and surfactant (Sb)-assisted Ge growth on a Si(001) surface has been studied by Auger electron diffraction (AED) and X-ray photoelectron diffraction (XPD). A single-domain Si(001)2 × 1 substrate was used to avoid the ambiguity arising from the usual double-domain substrate. For the pure Ge growth, 1 monolayer of Ge was deposited onto the room temperature substrate followed by annealing at 350°C-600°C, which appeared to have (1 × 2) periodicity by LEED. Ge LMM AED patterns were measured to find that a substantial amount of Ge atoms diffuse to the bulk Si positions up to the fourth layer at least. For the Sb-assisted Ge growth, a Sb(1 × 2)/Si(001) surface was first prepared and Sb 3d XPD patterns were measured to find that Sb forms dimers on the substrate. 1 ML of Ge was deposited onto the Sb(1 × 2)/Si(001) surface and then the surface was annealed at 600°C. Ge LMM AED and Sb 3d XPD patterns measured for this surface showed that surfactant Sb atoms are indeed present on the first layer forming dimers and that Ge atoms are present mainly on the second layer with a substantial amount of Ge diffused into the third and fourth layers.

Atomic layer deposition and post-growth thermal annealing of ultrathin MoO3 layers on silicon substrates: Formation of surface nanostructures

NASA Astrophysics Data System (ADS)

Liu, Hongfei; Yang, Ren Bin; Yang, Weifeng; Jin, Yunjiang; Lee, Coryl J. J.

2018-05-01

Ultrathin MoO3 layers have been grown on Si substrates at 120 °C by atomic layer deposition (ALD) using molybdenum hexacarbonyl [Mo(CO)6] and ozone (O3) as the Mo- and O-source precursors, respectively. The ultrathin films were further annealed in air at Tann = 550-750 °C for 15 min. Scanning-electron microscopy, energy-dispersive X-ray spectroscopy, and X-ray photoelectron spectroscopy have been employed to evaluate the morphological and elemental properties as well as their evolutions upon annealing of the thin films. They revealed an interfacial SiOx layer in between the MoO3 layer and the Si substrate; this SiOx layer converted into SiO2 during the annealing; and the equivalent thickness of the MoO3 (SiO2) layer decreased (increased) with the increase in Tann. Particles with diameters smaller than 50 nm emerged at Tann = 550 °C and their sizes (density) were reduced (increased) by increasing Tann to 650 °C. A further increase of Tann to 750 °C resulted in telephone-cord-like MoO3 structures, initiated from isolated particles on the surface. These observations have been discussed and interpreted based on temperature-dependent atomic interdiffusions, surface evaporations, and/or melting of MoO3, which shed new light on ALD MoO3 towards its electronic applications.

Atomic scale study of nanocontacts

NASA Astrophysics Data System (ADS)

Buldum, A.; Ciraci, S.; Batra, Inder P.; Fong, C. Y.

1998-03-01

Nanocontact and subsequent pulling off a sharp Ni(111) tip on a Cu(110) surface are investigated by using molecular dynamics method with embedded atom model. As the contact is formed, the sharp tip experiences multiple jump to contact in the attractive force range. The contact interface develops discontinuously mainly due to disorder-order transformations which lead to disappearance of a layer and hence abrupt changes in the normal force variation. Atom exchange occurs in the repulsive range. The connective neck is reduced also discontinuously by pulling off the tip. The novel atomic structure of the neck under the tensile force is analyzed. We also presented a comperative study for the contact by a Si(111) tip on Si(111)-(2x1) surface.

A model of mesons in finite extra-dimension

NASA Astrophysics Data System (ADS)

Lahkar, Jugal; Choudhury, D. K.; Roy, S.; Bordoloi, N. S.

2018-05-01

Recently,problem of stability of H-atom has been reported in extra-finite dimension,and found out that it is stable in extra-finite dimension of size,$R\\leq\\frac{a_0}{4}$,where,$a_0$ is the Bohr radius.Assuming that,the heavy flavoured mesons have also such stability controlled by the scale of coupling constant,we obtain corresponding QCD Bohr radius and it is found to be well within the present theoretical and experimental limit of higher dimension.We then study its consequences in their masses using effective string inspired potential model in higher dimension pursued by us.Within the uncertainty of masses of known Heavy Flavoured mesons the allowed range of extra dimension is $L\\leq10^{-16}m$,which is well below the present theoretical and experimental limit,and far above the Planck length $\\simeq1.5\\times10^{-35}$ m.

Effect of SiC buffer layer on GaN growth on Si via PA-MBE

NASA Astrophysics Data System (ADS)

Kukushkin, S. A.; Mizerov, A. M.; Osipov, A. V.; Redkov, A. V.; Telyatnik, R. S.; Timoshnev, S. N.

2017-11-01

The study is devoted to comparison of GaN thin films grown on SiC/Si substrates made by the method of atoms substitution with the films grown directly on Si substrates. The growth was performed in a single process via plasma assisted molecular beam epitaxy. The samples were studied via optical microscopy, Raman spectroscopy, ellipsometry, and a comparison of their characteristics was made. Using chemical etching in KOH, the polarity of GaN films grown on SiC/Si and Si substrates was determined.

Ab initio density functional theory study on the atomic and electronic structure of GaP/Si(001) heterointerfaces

NASA Astrophysics Data System (ADS)

Romanyuk, O.; Supplie, O.; Susi, T.; May, M. M.; Hannappel, T.

2016-10-01

The atomic and electronic band structures of GaP/Si(001) heterointerfaces were investigated by ab initio density functional theory calculations. Relative total energies of abrupt interfaces and mixed interfaces with Si substitutional sites within a few GaP layers were derived. It was found that Si diffusion into GaP layers above the first interface layer is energetically unfavorable. An interface with Si/Ga substitution sites in the first layer above the Si substrate is energetically the most stable one in thermodynamic equilibrium. The electronic band structure of the epitaxial GaP/Si(001) heterostructure terminated by the (2 ×2 ) surface reconstruction consists of surface and interface electronic states in the common band gap of two semiconductors. The dispersion of the states is anisotropic and differs for the abrupt Si-Ga, Si-P, and mixed interfaces. Ga 2 p , P 2 p , and Si 2 p core-level binding-energy shifts were computed for the abrupt and the lowest-energy heterointerface structures. Negative and positive core-level shifts due to heterovalent bonds at the interface are predicted for the abrupt Si-Ga and Si-P interfaces, respectively. The distinct features in the heterointerface electronic structure and in the core-level shifts open new perspectives in the experimental characterization of buried polar-on-nonpolar semiconductor heterointerfaces.

Diffusion reaction of oxygen in HfO2/SiO2/Si stacks.

PubMed

Ferrari, S; Fanciulli, M

2006-08-03

We study the oxidation mechanism of silicon in the presence of a thin HfO2 layer. We performed a set of annealing in 18O2 atmosphere on HfO2/SiO2/Si stacks observing the 18O distribution in the SiO2 layer with time-of-flight secondary ion mass spectrometry (ToF-SIMS). The 18O distribution in HfO2/SiO2/Si stacks upon 18O2 annealing suggests that what is responsible for SiO2 growth is the molecular O2, whereas no contribution is found of the atomic oxygen to the oxidation. By studying the dependence of the oxidation velocity from oxygen partial pressure and annealing temperature, we demonstrate that the rate-determining step of the oxidation is the oxygen exchange at the HfO2/SiO2 interface. When moisture is chemisorbed in HfO2 films, the oxidation of the underlying silicon substrate becomes extremely fast and its kinetics can be described as a wet silicon oxidation process. The silicon oxidation during O2 annealing of the atomic layer deposited HfO2/Si is fast in its early stage due to chemisorbed moisture and becomes slow after the first 10 s.

Surface functionalized SiO2 nanoparticles with cationic polymers via the combination of mussel inspired chemistry and surface initiated atom transfer radical polymerization: Characterization and enhanced removal of organic dye.

PubMed

Huang, Qiang; Liu, Meiying; Mao, Liucheng; Xu, Dazhuang; Zeng, Guangjian; Huang, Hongye; Jiang, Ruming; Deng, Fengjie; Zhang, Xiaoyong; Wei, Yen

2017-08-01

Monodispersed SiO 2 particles functionalized with cationic polymers poly-((3-acrylamidopropyl)trimethylammonium chloride) (PAPTCl) were prepared using mussel inspired surface modification strategy and surface initiated atom transfer radical polymerization (SI-ATRP). Fourier transform infrared spectroscopy, transmission electron microscope, thermogravimetric analysis, X-ray photoelectron spectroscopy, and zeta potential were employed to characterize these SiO 2 samples. The adsorption performance of the functionalized SiO 2 (donated as SiO 2 -PDA-PAPTCl) towards anionic organic dye Congo red (CR) was investigated to evaluate their potential environmental applications. We demonstrated that the surface of SiO 2 particles can be successfully functionalized with cationic PAPTCl. The adsorption capability of as-prepared SiO 2 was found to increases from 28.70 and 106.65mg/g after surface grafted with cationic polymers. The significant enhancement in the adsorption capability of SiO 2 -PDA-PAPTCl is mainly attributed to the introduction of cationic polymers. More importantly, this strategy is expected to be promising for fabrication of many other functional polymer nanocomposites for environmental applications due to the universality of mussel inspired chemistry and well designability and good monomer adaptability of SI-ATRP. Copyright © 2017 Elsevier Inc. All rights reserved.

Preparation, IR spectroscopy, and time-of-flight mass spectrometry of halogenated and methylated Si(111)

NASA Astrophysics Data System (ADS)

Salingue, Nils; Hess, Peter

2011-09-01

The preparation of chlorine-, bromine-, and iodine-terminated silicon surfaces (Si(111):Cl, Br, and I) using atomically flat Si(111)-(1×1):H is described. The halogenated surfaces were obtained by photochemically induced radical substitution reactions with the corresponding dihalogen in a Schlenk tube by conventional inert gas chemistry. The nucleophilic substitution of the Si-Cl functionality with the Grignard reagent (CH3MgCl) resulted in the unreconstructed methylated Si(111)-(1×1):CH3 surface. The halogenated and methylated silicon surfaces were characterized by Fourier transform infrared (FTIR) spectroscopy and laser-induced desorption of monolayers (LIDOM). Calibration of the desorption temperature via analysis of time-of-flight (TOF) distributions as a function of laser fluence allowed the determination of the originally emitted neutral fragments by TOF mass spectrometry using electron-impact ionization. The halogens were desorbed atomically and as SiX n (X = Cl, Br) clusters. The methyl groups mainly desorbed as methyl and ethyl fragments and a small amount of +SiCH3.

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

PubMed

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

2013-02-15

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

Sodium-induced ordering of the benzoate species on Si(100)-2×1: a combined HREELS, XPS and NEXAFS study

NASA Astrophysics Data System (ADS)

Bitzer, T.; Richardson, N. V.; Reiss, S.; Wühn, M.; Wöll, Ch.

2000-06-01

The structure of benzoate on Na/Si(100)-2×1 has been studied by high resolution electron energy loss spectroscopy, X-ray photoelectron spectroscopy and near edge X-ray adsorption fine structure spectroscopy. At room temperature, benzoic acid (C 6H 5COOH) chemisorbs on Na/Si(100)-2×1 through a cleavage of the OH bond in the carboxylic group. The benzoate molecules formed are bonded exclusively to the sodium atoms in a bidentate coordination, in which the oxygen atoms are equivalent. At room temperature, benzoate saturation on Na/Si(100)-2×1 is reached at a coverage of one benzoate species for each Na atom or silicon dimer. At this coverage, the molecules are tilted in polar direction by 62°±4° to the surface plane and azimuthally rotated by 41°±4° with respect to the [01 1] surface azimuth. We propose an adsorbate structure, in which the benzoate molecules are oriented parallel to each other in densely packed rows.

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

Makino, Nobuaki; Toshiba Corporation, 33 Shin-Isogo-Cho, Isogo-ku, Yokohama 235-0017; Shigeta, Yukichi

The stabilization of the amorphous structure in amorphous silicon film by adding Ge atoms was studied using Raman spectroscopy. Amorphous Si{sub 1−x}Ge{sub x} (x = 0.0, 0.03, 0.14, and 0.27) films were deposited on glass substrates from electron beam evaporation sources and annealed in N{sub 2} atmosphere. The change in the amorphous states and the phase transition from amorphous to crystalline were characterized using the TO, LO, and LA phonons in the Raman spectra. The temperature of the transition from the amorphous phase to the crystalline phase was higher for the a-Si{sub 1−x}Ge{sub x} (x = 0.03, 0.14) films, and the crystallization was hindered.more » The reason why the addition of a suitable quantity of Ge atoms into the three-dimensional amorphous silicon network stabilizes its amorphous structure is discussed based on the changes in the Raman signals of the TO, LO, and LA phonons during annealing. The characteristic bond length of the Ge atoms allows them to stabilize the random network of the amorphous Si composed of quasi-tetrahedral Si units, and obstruct its rearrangement.« less

Use of gas-phase ethanol to mitigate extreme UV/water oxidation of extreme UV optics

NASA Astrophysics Data System (ADS)

Klebanoff, L. E.; Malinowski, M. E.; Clift, W. M.; Steinhaus, C.; Grunow, P.

2004-03-01

A technique is described that uses a gas-phase species to mitigate the oxidation of a Mo/Si multilayer optic caused by either extreme UV (EUV) or electron-induced dissociation of adsorbed water vapor. It is found that introduction of ethanol (EtOH) into a water-rich gas-phase environment inhibits oxidation of the outermost Si layer of the Mo/Si EUV reflective coating. Auger electron spectroscopy, sputter Auger depth profiling, EUV reflectivity, and photocurrent measurements are presented that reveal the EUV/water- and electron/water-derived optic oxidation can be suppressed at the water partial pressures used in the tests (~2×10-7-2×10-5 Torr). The ethanol appears to function differently in two time regimes. At early times, ethanol decomposes on the optic surface, providing reactive carbon atoms that scavenge reactive oxygen atoms before they can oxidize the outermost Si layer. At later times, the reactive carbon atoms form a thin (~5 Å), possibly self-limited, graphitic layer that inhibits water adsorption on the optic surface. .

Crack-resistant Al2O3–SiO2 glasses

PubMed Central

Rosales-Sosa, Gustavo A.; Masuno, Atsunobu; Higo, Yuji; Inoue, Hiroyuki

2016-01-01

Obtaining “hard” and “crack-resistant” glasses have always been of great important in glass science and glass technology. However, in most commercial glasses both properties are not compatible. In this work, colorless and transparent xAl2O3–(100–x)SiO2 glasses (30 ≤ x ≤ 60) were fabricated by the aerodynamic levitation technique. The elastic moduli and Vickers hardness monotonically increased with an increase in the atomic packing density as the Al2O3 content increased. Although a higher atomic packing density generally enhances crack formation in conventional oxide glasses, the indentation cracking resistance increased by approximately seven times with an increase in atomic packing density in binary Al2O3–SiO2 glasses. In particular, the composition of 60Al2O3•40SiO2 glass, which is identical to that of mullite, has extraordinary high cracking resistance with high elastic moduli and Vickers hardness. The results indicate that there exist aluminosilicate compositions that can produce hard and damage-tolerant glasses. PMID:27053006

Crack-resistant Al2O3-SiO2 glasses

NASA Astrophysics Data System (ADS)

Rosales-Sosa, Gustavo A.; Masuno, Atsunobu; Higo, Yuji; Inoue, Hiroyuki

2016-04-01

Obtaining “hard” and “crack-resistant” glasses have always been of great important in glass science and glass technology. However, in most commercial glasses both properties are not compatible. In this work, colorless and transparent xAl2O3-(100-x)SiO2 glasses (30 ≤ x ≤ 60) were fabricated by the aerodynamic levitation technique. The elastic moduli and Vickers hardness monotonically increased with an increase in the atomic packing density as the Al2O3 content increased. Although a higher atomic packing density generally enhances crack formation in conventional oxide glasses, the indentation cracking resistance increased by approximately seven times with an increase in atomic packing density in binary Al2O3-SiO2 glasses. In particular, the composition of 60Al2O3•40SiO2 glass, which is identical to that of mullite, has extraordinary high cracking resistance with high elastic moduli and Vickers hardness. The results indicate that there exist aluminosilicate compositions that can produce hard and damage-tolerant glasses.

Effect of asymmetric concentration profile on thermal conductivity in Ge/SiGe superlattices

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

Hahn, Konstanze R., E-mail: konstanze.hahn@dsf.unica.it; Cecchi, Stefano; Colombo, Luciano

2016-05-16

The effect of the chemical composition in Si/Ge-based superlattices on their thermal conductivity has been investigated using molecular dynamics simulations. Simulation cells of Ge/SiGe superlattices have been generated with different concentration profiles such that the Si concentration follows a step-like, a tooth-saw, a Gaussian, and a gamma-type function in direction of the heat flux. The step-like and tooth-saw profiles mimic ideally sharp interfaces, whereas Gaussian and gamma-type profiles are smooth functions imitating atomic diffusion at the interface as obtained experimentally. Symmetry effects have been investigated comparing the symmetric profiles of the step-like and the Gaussian function to the asymmetric profilesmore » of the tooth-saw and the gamma-type function. At longer sample length and similar degree of interdiffusion, the thermal conductivity is found to be lower in asymmetric profiles. Furthermore, it is found that with smooth concentration profiles where atomic diffusion at the interface takes place the thermal conductivity is higher compared to systems with atomically sharp concentration profiles.« less

Infrared Spectroscopic and Electronic Structure Investigations of Beryllium Halide Molecules, Cations, and Anions in Noble Gas Matrices.

PubMed

Yu, Wenjie; Andrews, Lester; Wang, Xuefeng

2017-11-22

Laser-ablated Be atoms, cations, and electrons were reacted with F 2 , ClF, Cl 2 , NF 3 , CCl 4 , CF 2 Cl 2 , HCl, DCl, and SiCl 4 diluted in noble gases. The major products were the dihalides BeF 2 , BeClF, BeCl 2 , and the hydride chloride HBeCl, whose identities were confirmed by comparison with previous evaporative work, deuterium substitution, and vibrational frequency calculations. The matrix-isolated fundamental frequency of the BeF molecule is higher, and the frequency of BeCl is lower, than that determined for the gas-phase molecules. The BeF + and BeCl + cations formed strong dipole-induced dipole complexes in solid Ne, Ar, Kr, and Xe with stepwise increase in computed noble gas dissociation energies. Going down the family NgBeF + and NgBeCl + series (Ng = Ne, Ar, Kr, Xe) the Mulliken charges q(Be) decrease, while q(Ng) increases, and the dipole moments decrease, which suggests covalent bonding in the xenon species. We find that the largest intramatrix shift is Ne to Ar which follows the largest factor increase for the Ng atomic polarizabilities. Extra electrons produce Cl - , which reacts with HCl to form the stable HCl 2 - anion and possibly with BeCl 2 to give BeCl 3 - . A weak band observed in neon experiments with F 2 is probably due to BeF 3 - .

Synchrotron x-ray thermal diffuse scattering probes for phonons in Si/SiGe/Si trilayer nanomembranes

DOE PAGES

McElhinny, Kyle M.; Gopalakrishnan, Gokul; Savage, Donald E.; ...

2016-05-17

Nanostructures offer the opportunity to control the vibrational properties of via the scattering of phonons due to boundaries and mass disorder as well as through changes in the phonon dispersion due to spatial confinement. Advances in understanding these effects have the potential to lead to thermoelectrics with an improved figure of merit by lowering the thermal conductivity and to provide insight into electron-phonon scattering rates in nanoelectronics. However, characterizing the phonon population in nanomaterials has been challenging because of their small volume and because optical techniques probe only a small fraction of reciprocal space. Recent developments in x-ray scattering nowmore » allow the phonon population to be evaluated across all of reciprocal space in samples with volumes as small as several cubic micrometers. We apply this approach, synchrotron x-ray thermal diffuse scattering (TDS), to probe the population of phonons within a Si/SiGe/Si trilayer nanomembrane. The distributions of scattered intensity from Si/SiGe/Si trilayer nanomembranes and Si nanomembranes with uniform composition are qualitatively similar, with features arising from the elastic anisotropy of the diamond structure. The TDS signal for the Si/SiGe/Si nanomembrane, however, has higher intensity than the Si membrane of the same total thickness by approximately 3.75%. Possible origins of the enhancement in scattering from SiGe in comparison with Si include the larger atomic scattering factor of Ge atoms within the SiGe layer or reduced phonon frequencies due to alloying.« less

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

USGS Publications Warehouse

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

1996-01-01

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

The eXtra Small Analyzer for Neutrals (XSAN) instrument on-board of the Lunar-Glob lander

NASA Astrophysics Data System (ADS)

Wieser, Martin; Barabash, Stas

A large fraction of up to 20 precent of the solar wind impinging onto the lunar surface is reflected back to space as energetic neutral atoms. The SARA instrument on the Chandrayaan-1 mission provided a comprehensive coverage of the lunar surface of this interaction by mapping it from a 100 - 200 km orbit. The micro-physics of this reflection process is unexplored however. With the eXtra Small Analyzer for Neutrals instrument (XSAN) placed on the Lunar-Glob lander, we will directly investigate the production process of energetic neutral atoms from a vantage point of only meters from the surface for the first time. The XSAN design is based on the Solar Wind Monitor (SWIM) family of instruments originally flown on the Indian Chandrayaan-1 mission and with derivatives built e.g. for ESA's BepiColombo Mission to Mercury or for Phobos-Grunt. XSAN extends the functionality of this instrument family by adding a neutral atom to ion conversion surface in its entrance system. This will make it possible to measure detailed energy spectra and mass composition of the energetic neutral atoms originating from the lunar surface. We present an overview of the XSAN instrument and its science and report on latest developments.

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

PubMed

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

2016-12-01

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

Structures Self-Assembled Through Directional Solidification

NASA Technical Reports Server (NTRS)

Dynys, Frederick W.; Sayir, Ali

2005-01-01

Nanotechnology has created a demand for new fabrication methods with an emphasis on simple, low-cost techniques. Directional solidification of eutectics (DSE) is an unconventional approach in comparison to low-temperature biomimetic approaches. A technical challenge for DSE is producing microstructural architectures on the nanometer scale. In both processes, the driving force is the minimization of Gibb's free energy. Selfassembly by biomimetic approaches depends on weak interaction forces between organic molecules to define the architectural structure. The architectural structure for solidification depends on strong chemical bonding between atoms. Constituents partition into atomic-level arrangements at the liquid-solid interface to form polyphase structures, and this atomic-level arrangement at the liquid-solid interface is controlled by atomic diffusion and total undercooling due to composition (diffusion), kinetics, and curvature of the boundary phases. Judicious selection of the materials system and control of the total undercooling are the keys to producing structures on the nanometer scale. The silicon-titanium silicide (Si-TiSi2) eutectic forms a rod structure under isothermal cooling conditions. At the NASA Glenn Research Center, directional solidification was employed along with a thermal gradient to promote uniform rods oriented with the thermal gradient. The preceding photomicrograph shows the typical transverse microstructure of a solidified Si-TiSi2 eutectic composition. The dark and light gray regions are Si and TiSi2, respectively. Preferred rod orientation along the thermal gradient was poor. The ordered TiSi2 rods have a narrow distribution in diameter of 2 to 3 m, as shown. The rod diameter showed a weak dependence on process conditions. Anisotropic etch behavior between different phases provides the opportunity to fabricate structures with high aspect ratios. The photomicrographs show the resulting microstructure after a wet chemical etch and a dry plasma etch. The wet chemical etches the silicon away, exposing the TiSi2 rods, whereas plasma etching preferentially etches the Si-TiSi2 interface to form a crater. The porous architectures are applicable to fabricating microdevices or creating templates for part fabrication. The porous rod structure can serve as a platform for fabricating microplasma devices for propulsion or microheat exchangers and for fabricating microfilters for miniatured chemical reactors. Although more work is required, self-assembly from DSE can have a role in microdevice fabrication.

A first-principles study of group IV and VI atoms doped blue phosphorene

NASA Astrophysics Data System (ADS)

Bai, Ruimin; Chen, Zheng; Gou, Manman; Zhang, Yixin

2018-02-01

Using first-principles calculations, we have systematically investigated the structural, electronic and magnetic properties of blue phosphorene doped by group IV and VI atoms, including C, Si, Ge, Sn, O, S, Se and Te. All the doped systems are energetically stable. Only C, Si, Ge and O-substituted systems show the characteristics of spin polarization and the magnetic moments are all 1.0 μB. Moreover, we found that C, Si, Ge and O doped systems are indirect bandgap semiconductors, while Sn, S, Se and Te doped systems present metallic property. These results show that blue phosphorene can be used prospectively in optoelectronic and spintronic devices.

Doping of the step-edge Si chain: Ag on a Si(557)-Au surface

NASA Astrophysics Data System (ADS)

Krawiec, M.; Jałochowski, M.

2010-11-01

Structural and electronic properties of monatomic Ag chains on the Au-induced, highly ordered Si(557) surface are investigated by scanning tunneling microscopy (STM)/spectroscopy and first-principles density functional theory (DFT) calculations. The STM topography data show that a small amount of Ag (0.25 ML) very weakly modifies the one-dimensional structure induced by Au atoms. However, the bias-dependent STM topography and spectroscopy point to the importance of the electronic effects in this system, which are further corroborated by the DFT calculations. The obtained results suggest that Ag atoms act as electron donors leaving the geometry of the surface almost unchanged.

Si(111) strained layers on Ge(111): Evidence for c (2 ×4 ) domains

NASA Astrophysics Data System (ADS)

Zhachuk, R.; Coutinho, J.; Dolbak, A.; Cherepanov, V.; Voigtländer, B.

2017-08-01

The tensile-strained Si (111 ) layers grown on top of Ge (111 ) substrates are studied by combining scanning tunneling microscopy, low-energy electron diffraction, and first-principles calculations. It is shown that the layers exhibit c (2 ×4 ) domains, which are separated by domain walls along <1 ¯10 > directions. A model structure for the c (2 ×4 ) domains is proposed, which shows low formation energy and good agreement with the experimental data. The results of our calculations suggest that Ge atoms are likely to replace Si atoms with dangling bonds on the surface (rest-atoms and adatoms), thus significantly lowering the surface energy and inducing the formation of domain walls. The experiments and calculations demonstrate that when surface strain changes from compressive to tensile, the (111) reconstruction converts from dimer-adatom-stacking fault-based to adatom-based structures.

Red/near-infrared luminescence tuning of group-14 element complexes of dipyrrins based on a central atom.

PubMed

Yamamura, Masaki; Albrecht, Marcel; Albrecht, Markus; Nishimura, Yoshinobu; Arai, Tatsuo; Nabeshima, Tatsuya

2014-02-03

A dipyrrin complex has been one of the most utilized fluorescent dyes, and a variety of dipyrrin complexes show intriguing functions based on the various coordination structures of the central element. We now report the synthesis, structure, and photophysical properties of germanium and stannane complexes of the N2O2-type tetradentate dipyrrin, L·Ge and L·Sn, which are heavier analogues of the previously reported dipyrrin silicon complex, L·Si. The central group-14 atoms of the monomeric complexes have geometries close to trigonal bipyramidal (TBP), in which the contribution of the square-pyramidal (SP) character becomes higher as the central atom is heavier. Interestingly, L·Sn formed a dimeric structure in the crystal. All complexes L·Si, L·Ge, and L·Sn showed a fluorescence in the red/NIR region. Fluorescence quantum yields of L·Ge and L·Sn are higher than that of L·Si. These results indicated that the central atom on the dipyrrin complexes contributes not only to the geometry difference but also to tuning the fluorescence properties.

Studies of EUV contamination mitigation

NASA Astrophysics Data System (ADS)

Graham, Samual, Jr.; Malinowski, Michael E.; Steinhaus, Chip; Grunow, Philip A.; Klebanoff, Leonard E.

2002-07-01

Carbon contamination removal was investigated using remote RF-O2, RF-H2, and atomic hydrogen experiments. Samples consisted of silicon wafers coated with 100 Angstrom sputtered carbon, as well as bare Si-capped Mo/Si optics. Samples were exposed to atomic hydrogen or RF plasma discharges at 100 W, 200 W, and 300 W. Carbon removal rate, optic oxidation rate, at-wavelength (13.4 nm) peak reflectance, and optic surface roughness were characterized. Data show that RF- O2 removes carbon at a rate approximately 6 times faster RF- H2 for a given discharge power. However, both cleaning techniques induce Mo/Si optic degradation through the loss of reflectivity associated with surface oxide growth for RF-O2 and an unknown mechanism with hydrogen cleaning. Atomic hydrogen cleaning shows carbon removal rates sufficient for use as an in-situ cleaning strategy for EUVoptics with less risk of optic degradation from overexposures than RF-discharge cleaning. While hydrogen cleaning (RF and atomic) of EUV optics has proven effective in carbon removal, attempts to dissociate hydrogen in co-exposures with EUV radiation have resulted in no detectable removal of carbon contamination.

Thermal conductance at atomically clean and disordered silicon/aluminum interfaces: A molecular dynamics simulation study

NASA Astrophysics Data System (ADS)

Ih Choi, Woon; Kim, Kwiseon; Narumanchi, Sreekant

2012-09-01

Thermal resistance between layers impedes effective heat dissipation in electronics packaging applications. Thermal conductance for clean and disordered interfaces between silicon (Si) and aluminum (Al) was computed using realistic Si/Al interfaces and classical molecular dynamics with the modified embedded atom method potential. These realistic interfaces, which include atomically clean as well as disordered interfaces, were obtained using density functional theory. At 300 K, the magnitude of interfacial conductance due to phonon-phonon scattering obtained from the classical molecular dynamics simulations was approximately five times higher than the conductance obtained using analytical elastic diffuse mismatch models. Interfacial disorder reduced the thermal conductance due to increased phonon scattering with respect to the atomically clean interface. Also, the interfacial conductance, due to electron-phonon scattering at the interface, was greater than the conductance due to phonon-phonon scattering. This indicates that phonon-phonon scattering is the bottleneck for interfacial transport at the semiconductor/metal interfaces. The molecular dynamics modeling predictions for interfacial thermal conductance for a 5-nm disordered interface between Si/Al were in-line with recent experimental data in the literature.

Silicon Carbide Epitaxial Films Studied by Atomic Force Microscopy

NASA Technical Reports Server (NTRS)

1996-01-01

Silicon carbide (SiC) holds great potential as an electronic material because of its wide band gap energy, high breakdown electric field, thermal stability, and resistance to radiation damage. Possible aerospace applications of high-temperature, high-power, or high-radiation SiC electronic devices include sensors, control electronics, and power electronics that can operate at temperatures up to 600 C and beyond. Commercially available SiC devices now include blue light-emitting diodes (LED's) and high-voltage diodes for operation up to 350 C, with other devices under development. At present, morphological defects in epitaxially grown SiC films limit their use in device applications. Research geared toward reducing the number of structural inhomogeneities can benefit from an understanding of the type and nature of problems that cause defects. The Atomic Force Microscope (AFM) has proven to be a useful tool in characterizing defects present on the surface of SiC epitaxial films. The in-house High-Temperature Integrated Electronics and Sensors (HTIES) Program at the NASA Lewis Research Center not only extended the dopant concentration range achievable in epitaxial SiC films, but it reduced the concentration of some types of defects. Advanced structural characterization using the AFM was warranted to identify the type and structure of the remaining film defects and morphological inhomogeneities. The AFM can give quantitative information on surface topography down to molecular scales. Acquired, in part, in support of the Advanced High Temperature Engine Materials Technology Program (HITEMP), the AFM had been used previously to detect partial fiber debonding in composite material cross sections. Atomic force microscopy examination of epitaxial SiC film surfaces revealed molecular-scale details of some unwanted surface features. Growth pits propagating from defects in the substrate, and hillocks due, presumably, to existing screw dislocations in the substrates, were imaged. Away from local defects, step bunching was observed to yield step heights of hundreds of angstroms, with possible implications for the uniformity of dopants incorporated in SiC devices during fabrication. The quantitative topographic data from the AFM allow the relevant defect information to be extracted, such as the size and distribution of step bunching and the Burgers vector of screw dislocations. These atomic force microscopy results have furthered the understanding of the dynamic epitaxial SiC growth process. A model describing the observed hillock step bunching has been proposed. This cooperation between researchers involved in crystal growth, electronic device fabrication, and surface structural characterization is likely to continue as atomic force microscopy is used to improve SiC films for high-temperature electronic devices for NASA's advanced turbine engines and space power devices, as well as for future applications in the automotive industry.

Ab-initio study of the segregation and electronic properties of neutral and charged B and P dopants in Si and Si/SiO{sub 2} nanowires

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

Schoeters, Bob, E-mail: bob.schoeters@uantwerpen.be; IMEC, Kapeldreef 75, B-3001 Leuven; Leenaerts, Ortwin, E-mail: ortwin.leenaerts@uantwerpen.be

We perform first-principles calculations to investigate the preferred positions of B and P dopants, both neutral and in their preferred charge state, in Si and Si/SiO{sub 2} core-shell nanowires (NWs). In order to understand the observed trends in the formation energy, we isolate the different effects that determine these formation energies. By making the distinction between the unrelaxed and the relaxed formation energy, we separate the impact of the relaxation from that of the chemical environment. The unrelaxed formation energies are determined by three effects: (i) the effect of strain caused by size mismatch between the dopant and the hostmore » atoms, (ii) the local position of the band edges, and (iii) a screening effect. In the case of the SiNW (Si/SiO{sub 2} NW), these effects result in an increase of the formation energy away from the center (interface). The effect of relaxation depends on the relative size mismatch between the dopant and host atoms. A large size mismatch causes substantial relaxation that reduces the formation energy considerably, with the relaxation being more pronounced towards the edge of the wires. These effects explain the surface segregation of the B dopants in a SiNW, since the atomic relaxation induces a continuous drop of the formation energy towards the edge. However, for the P dopants, the formation energy starts to rise when moving from the center but drops to a minimum just next to the surface, indicating a different type of behavior. It also explains that the preferential location for B dopants in Si/SiO{sub 2} core-shell NWs is inside the oxide shell just next to the interface, whereas the P dopants prefer the positions next to the interface inside the Si core, which is in agreement with recent experiments. These preferred locations have an important impact on the electronic properties of these core-shell NWs. Our simulations indicate the possibility of hole gas formation when B segregates into the oxide shell.« less

Self-interference of split HOLZ line (SIS-HOLZ) for z-dependent atomic displacement measurement: Theoretical discussion.

PubMed

Norouzpour, Mana; Rakhsha, Ramtin; Herring, Rodney

2017-06-01

A characteristic of the majority of semiconductors is the presence of lattice strain varying with the nanometer scale. Strain originates from the lattice mismatch between layers of different composition deposited during epitaxial growth. Strain can increase the mobility of the charge carriers by the band gap reduction. So, measuring atomic displacement inside crystals is an important field of interest in semiconductor industry. Among all available transmission electron microscopy techniques offering nano-scale resolution measurements, convergent beam electron diffraction (CBED) patterns show the highest sensitivity to the atomic displacement. Higher Order Laue Zone (HOLZ) lines split by small non-uniform variations of lattice constant allowing to measure the atomic displacement through the crystal. However, it could only reveal the atomic displacement in two dimensions, i.e., within the x-y plane of the thin film of TEM specimen. The z-axis atomic displacement which is along the path of the electron beam has been missing. This information can be obtained by recovering the phase information across the split HOLZ line using the self-interference of the split HOLZ line (SIS-HOLZ). In this work, we report the analytical approach used to attain the phase profile across the split HOLZ line. The phase profile is studied for three different atomic displacement fields in the Si substrate at 80nm away from its interface with Si/Si 0.8 Ge 0.2 superlattices. Copyright © 2017 Elsevier Ltd. All rights reserved.

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

PubMed

Mead, Robert N; Mountjoy, Gavin

2006-07-27

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

Towards the preparation of realistic model Ziegler-Natta catalysts: XPS study of the MgCl 2/TiCl 4 interaction with flat SiO 2/Si(1 0 0)

NASA Astrophysics Data System (ADS)

Siokou, Angeliki; Ntais, Spyridon

2003-08-01

Despite of the wide use of supported Ti based Ziegler-Natta catalysts in the olefin polymerization industry, questions concerning the role of each one of the catalyst components in the polymerization process, have not found a satisfactory answer yet. This is mainly because of the high sensitivity of these systems to oxygen and atmospheric moisture that makes their study in an atomic level rather complicated. Realistic surface science models of the pre-activated SiO 2 supported MgCl 2/TiCl 4 and TiCl 4 Ziegler-Natta catalysts were prepared by spin coating on flat conductive SiO 2/Si(1 0 0) supports under inert atmosphere. This preparation technique resembles the wet chemical impregnation which is the industrial method of the catalyst preparation. XPS analysis showed that the catalyst precursor anchors on the silica surface through bonding of the Ti atoms with surface silanes or siloxanes, while Mg is attached to the Ti through chlorine bridges. Thermal treatment of the catalysts at 723 K leads to total Cl desorption when MgCl 2 is not present while a significant amount of the Ti atoms is reduced to the Ti 3+ state.

Effects of SiO 2 overlayer at initial growth stage of epitaxial Y 2O 3 film growth

NASA Astrophysics Data System (ADS)

Cho, M.-H.; Ko, D.-H.; Choi, Y. G.; Lyo, I. W.; Jeong, K.; Whang, C. N.

2000-12-01

We investigated the dependence of the Y 2O 3 film growth on Si surface at initial growth stage. The reflection high-energy electron diffraction, X-ray scattering, and atomic force microscopy showed that the film crystallinity and morphology strongly depended on whether Si surface contained O or not. In particular, the films grown on oxidized surfaces revealed significant improvement in crystallinity and surface smoothness. A well-ordered atomic structure of Y 2O 3 film was formed on 1.5 nm thick SiO 2 layer with the surface and interfacial roughness markedly enhanced, compared with the film grown on the clean Si surfaces. The epitaxial film on the oxidized Si surface exhibited extremely small mosaic structures at interface, while the film on the clean Si surface displayed an island-like growth with large mosaic structures. The nucleation sites for Y 2O 3 were provided by the reaction between SiO 2 and Y at the initial growth stage. The SiO 2 layer known to hinder crystal growth is found to enhance the nucleation of Y 2O 3, and provides a stable buffer layer against the silicide formation. Thus, the formation of the initial SiO 2 layer is the key to the high-quality epitaxial growth of Y 2O 3 on Si.

Structural studies of n-type nc-Si-QD thin films for nc-Si solar cells

NASA Astrophysics Data System (ADS)

Das, Debajyoti; Kar, Debjit

2017-12-01

A wide optical gap nanocrystalline silicon (nc-Si) dielectric material is a basic requirement at the n-type window layer of nc-Si solar cells in thin film n-i-p structure on glass substrates. Taking advantage of the high atomic-H density inherent to the planar inductively coupled low-pressure (SiH4 + CH4)-plasma, development of an analogous material in P-doped nc-Si-QD/a-SiC:H network has been tried. Incorporation of C in the Si-network extracted from the CH4 widens the optical band gap; however, at enhanced PH3-dilution of the plasma spontaneous miniaturization of the nc-Si-QDs below the dimension of Bohr radius (∼4.5 nm) further enhances the band gap by virtue of the quantum size effect. At increased flow rate of PH3, dopant induced continuous amorphization of the intrinsic crystalline network is counterbalanced by the further crystallization promoted by the supplementary atomic-H extracted from PH3 (1% in H2) in the plasma, eventually holding a moderately high degree of crystallinity. The n-type wide band gap (∼1.93 eV) window layer with nc-Si-QDs in adequate volume fraction (∼52%) could furthermore be instrumental as an effective seed layer for advancing sequential crystallization in the i-layer of nc-Si solar cells with n-i-p structure in superstrate configuration.

Atomically resolved scanning force studies of vicinal Si(111)

NASA Astrophysics Data System (ADS)

Pérez León, Carmen; Drees, Holger; Wippermann, Stefan Martin; Marz, Michael; Hoffmann-Vogel, Regina

2017-06-01

Well-ordered stepped semiconductor surfaces attract intense attention owing to the regular arrangements of their atomic steps that makes them perfect templates for the growth of one-dimensional systems, e.g., nanowires. Here, we report on the atomic structure of the vicinal Si (111 ) surface with 10∘ miscut investigated by a joint frequency-modulation scanning force microscopy (FM-SFM) and ab initio approach. This popular stepped surface contains 7 ×7 -reconstructed terraces oriented along the Si (111 ) direction, separated by a stepped region. Recently, the atomic structure of this triple step based on scanning tunneling microscopy (STM) images has been subject of debate. Unlike STM, SFM atomic resolution capability arises from chemical bonding of the tip apex with the surface atoms. Thus, for surfaces with a corrugated density of states such as semiconductors, SFM provides complementary information to STM and partially removes the dependency of the topography on the electronic structure. Our FM-SFM images with unprecedented spatial resolution on steps coincide with the model based on a (7 7 10 ) orientation of the surface and reveal structural details of this surface. Two different FM-SFM contrasts together with density functional theory calculations explain the presence of defects, buckling, and filling asymmetries on the surface. Our results evidence the important role of charge transfers between adatoms, restatoms, and dimers in the stabilisation of the structure of the vicinal surface.

Silicon chemistry in interstellar clouds

NASA Technical Reports Server (NTRS)

Langer, William D.; Glassgold, A. E.

1989-01-01

Interstellar SiO was discovered shortly after CO but it has been detected mainly in high density and high temperature regions associated with outflow sources. A new model of interstellar silicon chemistry that explains the lack of SiO detections in cold clouds is presented which contains an exponential temperature dependence for the SiO abundance. A key aspect of the model is the sensitivity of SiO production by neutral silicon reactions to density and temperature, which arises from the dependence of the rate coefficients on the population of the excited fine structure levels of the silicon atom. This effect was originally pointed out in the context of neutral reactions of carbon and oxygen by Graff, who noted that the leading term in neutral atom-molecule interactions involves the quadrupole moment of the atom. Similar to the case of carbon, the requirement that Si has a quadrupole moment requires population of the J = 1 level, which lies 111K above the J = 0 ground state and has a critical density n(cr) equal to or greater than 10(6)/cu cm. The SiO abundance then has a temperature dependence proportional to exp(-111/T) and a quadratic density dependence for n less than n(cr). As part of the explanation of the lack of SiO detections at low temperatures and densities, this model also emphasizes the small efficiencies of the production routes and the correspondingly long times needed to reach equilibrium. Measurements of the abundance of SiO, in conjunction with theory, can provide information on the physical properties of interstellar clouds such as the abundances of oxygen bearing molecules and the depletion of interstellar silicon.

Near surface silicide formation after off-normal Fe-implantation of Si(001) surfaces

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

Khanbabaee, B., E-mail: khanbabaee@physik.uni-siegen.de; Pietsch, U.; Lützenkirchen-Hecht, D.

We report on formation of non-crystalline Fe-silicides of various stoichiometries below the amorphized surface of crystalline Si(001) after irradiation with 5 keV Fe{sup +} ions under off-normal incidence. We examined samples prepared with ion fluences of 0.1 × 10{sup 17} and 5 × 10{sup 17} ions cm{sup −2} exhibiting a flat and patterned surface morphology, respectively. Whereas the iron silicides are found across the whole surface of the flat sample, they are concentrated at the top of ridges at the rippled surface. A depth resolved analysis of the chemical states of Si and Fe atoms in the near surface region was performed by combining X-raymore » photoelectron spectroscopy and X-ray absorption spectroscopy (XAS) using synchrotron radiation. The chemical shift and the line shape of the Si 2p core levels and valence bands were measured and associated with the formation of silicide bonds of different stoichiometric composition changing from an Fe-rich silicides (Fe{sub 3}Si) close to the surface into a Si-rich silicide (FeSi{sub 2}) towards the inner interface to the Si(001) substrate. This finding is supported by XAS analysis at the Fe K-edge which shows changes of the chemical environment and the near order atomic coordination of the Fe atoms in the region close to surface. Because a similar Fe depth profile has been found for samples co-sputtered with Fe during Kr{sup +} ion irradiation, our results suggest the importance of chemically bonded Fe in the surface region for the process of ripple formation.« less

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

PubMed

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

2015-01-01

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

Buckling reversal of the Si(111) bilayer termination of 2-dimensional ErSi2 upon H dosing

NASA Astrophysics Data System (ADS)

Wetzel, P.; Pirri, C.; Gewinner, G.

1997-05-01

Hydrogen-induced reconstruction of 2-dimensional (2D) ErSi2 epitaxially grown on Si(111) is studied by Auger-electron diffraction (AED) and low-energy electron diffraction (LEED). The intensity of the Er MNN Auger line is measured vs. polar angle along the [1 - 2 1] and [- 1 2 - 1] azimuths for clean and H-saturated (1 × 1) ErSi2 silicides. The atomic structure of clean 2D silicide, previously established by AED as well as other techniques, consists of a hexagonal monolayer of Er located underneath a buckled Si layer comparable to the Si(111) substrate double layers. Moreover, for clean 2D ErSi2 only the B-type orientation is observed, i.e. the buckled Si top layer is always rotated by 180° around the surface normal relative to the relevant double layers of the substrate. After atomic H saturation, AED reveals drastic changes in the silicide structure involving a major most remarkable reconstruction of the Si bilayer termination. The latter is found to switch from B-type to A-type orientation upon H dosing, i.e. H-saturated 2D ErSi2 exhibits a buckled Si top layer oriented in the same way as the substrate double layers. A comparison with single scattering cluster simulations demonstrates that the latter phenomenon is accompanied by a large expansion of the Er-Si interlayer spacing close to 0.3 Å.

Controlled electron doping into metallic atomic wires: Si(111)4×1-In

NASA Astrophysics Data System (ADS)

Morikawa, Harumo; Hwang, C. C.; Yeom, Han Woong

2010-02-01

We demonstrate the controllable electron doping into metallic atomic wires, indium wires self-assembled on the Si(111) surface, which feature one-dimensional (1D) band structure and temperature-driven metal-insulator transition. The electron filling of 1D metallic bands is systematically increased by alkali-metal adsorption, which, in turn, tunes the macroscopic property, that is, suppresses the metal-insulator transition. On the other hand, the dopant atoms induce a local lattice distortion without a band-gap opening, leading to a microscopic phase separation on the surface. The distinct bifunctional, electronic and structural, roles of dopants in different length scales are thus disclosed.

Carrier properties of B atomic-layer-doped Si films grown by ECR Ar plasma-enhanced CVD without substrate heating

PubMed Central

Sakuraba, Masao; Sugawara, Katsutoshi; Nosaka, Takayuki; Akima, Hisanao; Sato, Shigeo

2017-01-01

Abstract The atomic-layer (AL) doping technique in epitaxy has attracted attention as a low-resistive ultrathin semiconductor film as well as a two-dimensional (2-D) carrier transport system. In this paper, we report carrier properties for B AL-doped Si films with suppressed thermal diffusion. B AL-doped Si films were formed on Si(100) by B AL formation followed by Si cap layer deposition in low-energy Ar plasma-enhanced chemical-vapor deposition without substrate heating. After fabrication of Hall-effect devices with the B AL-doped Si films on unstrained and 0.8%-tensile-strained Si(100)-on-insulator substrates (maximum process temperature 350°C), carrier properties were electrically measured at room temperature. Typically for the initial B amount of 2 × 1014 cm−2 and 7 × 1014 cm−2, B concentration depth profiles showed a clear decay slope as steep as 1.3 nm/decade. Dominant carrier was a hole and the maximum sheet carrier densities as high as 4 × 1013 cm−2 and 2 × 1013 cm−2 (electrical activity ratio of about 7% and 3.5%) were measured respectively for the unstrained and 0.8%-tensile-strained Si with Hall mobility around 10–13 cm2 V−1 s−1. Moreover, mobility degradation was not observed even when sheet carrier density was increased by heat treatment at 500–700 °C. There is a possibility that the local carrier (ionized B atom) concentration around the B AL in Si reaches around 1021 cm−3 and 2-D impurity-band formation with strong Coulomb interaction is expected. The behavior of carrier properties for heat treatment at 500–700 °C implies that thermal diffusion causes broadening of the B AL in Si and decrease of local B concentration. PMID:28567175

Carrier properties of B atomic-layer-doped Si films grown by ECR Ar plasma-enhanced CVD without substrate heating

NASA Astrophysics Data System (ADS)

Sakuraba, Masao; Sugawara, Katsutoshi; Nosaka, Takayuki; Akima, Hisanao; Sato, Shigeo

2017-12-01

The atomic-layer (AL) doping technique in epitaxy has attracted attention as a low-resistive ultrathin semiconductor film as well as a two-dimensional (2-D) carrier transport system. In this paper, we report carrier properties for B AL-doped Si films with suppressed thermal diffusion. B AL-doped Si films were formed on Si(100) by B AL formation followed by Si cap layer deposition in low-energy Ar plasma-enhanced chemical-vapor deposition without substrate heating. After fabrication of Hall-effect devices with the B AL-doped Si films on unstrained and 0.8%-tensile-strained Si(100)-on-insulator substrates (maximum process temperature 350°C), carrier properties were electrically measured at room temperature. Typically for the initial B amount of 2 × 1014 cm-2 and 7 × 1014 cm-2, B concentration depth profiles showed a clear decay slope as steep as 1.3 nm/decade. Dominant carrier was a hole and the maximum sheet carrier densities as high as 4 × 1013 cm-2 and 2 × 1013 cm-2 (electrical activity ratio of about 7% and 3.5%) were measured respectively for the unstrained and 0.8%-tensile-strained Si with Hall mobility around 10-13 cm2 V-1 s-1. Moreover, mobility degradation was not observed even when sheet carrier density was increased by heat treatment at 500-700 °C. There is a possibility that the local carrier (ionized B atom) concentration around the B AL in Si reaches around 1021 cm-3 and 2-D impurity-band formation with strong Coulomb interaction is expected. The behavior of carrier properties for heat treatment at 500-700 °C implies that thermal diffusion causes broadening of the B AL in Si and decrease of local B concentration.

Reduced interface spin polarization by antiferromagnetically coupled Mn segregated to the C o2MnSi /GaAs (001) interface

NASA Astrophysics Data System (ADS)

Rath, Ashutosh; Sivakumar, Chockalingam; Sun, C.; Patel, Sahil J.; Jeong, Jong Seok; Feng, J.; Stecklein, G.; Crowell, Paul A.; Palmstrøm, Chris J.; Butler, William H.; Voyles, Paul M.

2018-01-01

We have investigated the interfacial structure and its correlation with the calculated spin polarization in C o2MnSi /GaAs(001) lateral spin valves. C o2MnSi (CMS) films were grown on As-terminated c(4 ×4 ) GaAs(100) by molecular beam epitaxy using different first atomic layers: MnSi, Co, and Mn. Atomically resolved Z -contrast scanning transmission electron microscopy (STEM) imaging and electron energy loss spectroscopy (EELS) were used to develop atomic structural models of the CMS/GaAs interfaces that were used as inputs for first-principles calculations to understand the magnetic and electronic properties of the interface. First-principles structures were relaxed and then validated by comparing experimental and simulated high-resolution STEM images. STEM-EELS results show that all three films have similar six atomic layer thick, Mn- and As-rich multilayer interfaces. However, the Co-initiated interface contains a M n2As -like layer, which is antiferromagnetic, and which is not present in the other two interfaces. Density functional theory calculations show a higher degree of interface spin polarization in the Mn- and MnSi-initiated cases, compared to the Co-initiated case, although none of the interfaces are half-metallic. The loss of half-metallicity is attributed, at least in part, to the segregation of Mn at the interface, which leads to the formation of interface states. The implications for the performance of lateral spin valves based on these interfaces are discussed briefly.

Atoms in carbon cages as a source of interstellar diffuse lines

NASA Technical Reports Server (NTRS)

Ballester, J. L.; Antoniewicz, P. R.; Smoluchowski, R.

1990-01-01

A model to describe the resonance absorption lines of various atoms trapped in closed carbon cages is presented. These systems may be responsible for some of the as yet unexplained diffuse interstellar bands. Model potentials for possible atom-C60 systems are obtained and used to calculate the resonance lines. The trapped atoms considered are O, N, Si, Mg, Al, Na, and S, and in all cases the resonance lines are shifted toward the red as compared to the isolated atoms. The calculated wavelengths are compared to the range of wavelengths observed for the diffuse interstellar bands, and good agreement is found for Mg and Si resonance lines. Other lines may be caused by other than resonance transitions or by trapped molecules. The oscillator strengths and the abundances are evaluated and compared with observation. Mechanisms to explain the observed band width of the lines and the existence of certain correlated pairs of lines are discussed.

Molecular dynamics modeling of bonding two materials by atomic scale friction stir welding

NASA Astrophysics Data System (ADS)

Konovalenko S., Iv.; Konovalenko, Ig. S.; Psakhie, S. G.

2017-12-01

Molecular dynamics model of atomic scale friction stir welding has been developed. Formation of a butt joint between two crystallites was modeled by means of rotating rigid conical tool traveling along the butt joint line. The formed joint had an intermixed atomic structure composed of atoms initially belonged to the opposite mated piece of metal. Heat removal was modeled by adding the extra viscous force to peripheral atomic layers. This technique provides the temperature control in the tool-affected zone during welding. Auxiliary vibration action was added to the rotating tool. The model provides the variation of the tool's angular velocity, amplitude, frequency and direction of the auxiliary vibration action to provide modeling different welding modes.

Specific features of the atomic structure of metallic layers of multilayered (CoFeZr/SiO2)32 and (CoFeZr/ a-Si)40 nanostructures with different interlayers

NASA Astrophysics Data System (ADS)

Domashevskaya, E. P.; Guda, A. A.; Chernyshev, A. V.; Sitnikov, V. G.

2017-02-01

Multilayered nanostructures (MN) were prepared by ion-beam successive sputtering from two targets, one of which was a metallic Co45Fe45Zr10 alloy plate and another target was a quartz (SiO2) or silicon plate on the surface of a rotating glass-ceramic substrate in an argon atmosphere. The Co and Fe K edges X-ray absorption fine structure of XANES in the (CoFeZr/SiO2)32 sample with oxide interlayers was similar to XANES of metallic Fe foil. This indicated the existence in metallic layers of multilayered CoFeZr nanocrystals with a local environment similar to the atomic environment in solid solutions on the base of bcc Fe structure, which is also confirmed by XRD data. XANES near the Co and Fe K edges absorption in another multilayered nanostructure with silicon interlayers (CoFeZr/ a-Si)40 differs from XANES of MN with dielectric SiO2 interlayer, which demonstrates a dominant influence of the Fe-Si and Co-Si bonds in the local environment of 3 d Co and Fe metals when they form CoFeSi-type silicide phases in thinner bilayers of this MN.

The (2×2) reconstructions on the surface of cobalt silicides: Atomic configuration at the annealed Co/Si(111) interface

NASA Astrophysics Data System (ADS)

Kotlyar, V. G.; Alekseev, A. A.; Olyanich, D. A.; Utas, T. V.; Zotov, A. V.; Saranin, A. A.

2017-08-01

We have used scanning tunneling microscopy (STM) and ab initio total-energy calculations to characterize surface and interfacial structure of Co-Si(111) system. It has been found experimentally that two different types of the (2×2) surface structures occur. The coexistence of two phases is demonstrated by the example of STM image of the surface formed at the early stages of cobalt silicide formation under moderate annealing temperatures (500 °C). The measured height difference between the adjacent (2×2) reconstructed patches equal to about 1.0 Å (as determined from the filled-state STM images). In addition, the shift of the atomic rows by half of the row spacing is observed. Two adatom models of the (2×2) surface structures are developed. According to our data, these structures are assigned to CaF2-type CoSi2 and CsCl-type CoSi with a (2×2) array of Si adatoms on their surfaces. If the latter is the case, it has а coherent double interface CoSi/CoSi2/Si(111) with a two-layer CoSi2. Both of these interfaces are characterized by the eightfold cobalt coordination and incorporate a grown-in stacking fault.

Surface reaction of silicon chlorides during atomic layer deposition of silicon nitride

NASA Astrophysics Data System (ADS)

Yusup, Luchana L.; Park, Jae-Min; Mayangsari, Tirta R.; Kwon, Young-Kyun; Lee, Won-Jun

2018-02-01

The reaction of precursor with surface active site is the critical step in atomic layer deposition (ALD) process. We performed the density functional theory calculation with DFT-D correction to study the surface reaction of different silicon chloride precursors during the first half cycle of ALD process. SiCl4, SiH2Cl2, Si2Cl6 and Si3Cl8 were considered as the silicon precursors, and an NH/SiNH2*-terminated silicon nitride surface was constructed to model the thermal ALD processes using NH3 as well as the PEALD processes using NH3 plasma. The total energies of the system were calculated for the geometry-optimized structures of physisorption, chemisorption, and transition state. The order of silicon precursors in energy barrier, from lowest to highest, is Si3Cl8 (0.92 eV), Si2Cl6 (3.22 eV), SiH2Cl2 (3.93 eV) and SiCl4 (4.49 eV). Silicon precursor with lower energy barrier in DFT calculation showed lower saturation dose in literature for both thermal and plasma-enhanced ALD of silicon nitride. Therefore, DFT calculation is a promising tool in predicting the reactivity of precursor during ALD process.

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

PubMed

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

2015-01-01

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

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

NASA Astrophysics Data System (ADS)

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

2015-02-01

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

Spectroellipsometric detection of silicon substrate damage caused by radiofrequency sputtering of niobium oxide

NASA Astrophysics Data System (ADS)

Lohner, Tivadar; Serényi, Miklós; Szilágyi, Edit; Zolnai, Zsolt; Czigány, Zsolt; Khánh, Nguyen Quoc; Petrik, Péter; Fried, Miklós

2017-11-01

Substrate surface damage induced by deposition of metal atoms by radiofrequency (rf) sputtering or ion beam sputtering onto single-crystalline silicon (c-Si) surface has been characterized earlier by electrical measurements. The question arises whether it is possible to characterize surface damage using spectroscopic ellipsometry (SE). In our experiments niobium oxide layers were deposited by rf sputtering on c-Si substrates in gas mixture of oxygen and argon. Multiple angle of incidence spectroscopic ellipsometry measurements were performed, a four-layer optical model (surface roughness layer, niobium oxide layer, native silicon oxide layer and ion implantation-amorphized silicon [i-a-Si] layer on a c-Si substrate) was created in order to evaluate the spectra. The evaluations yielded thicknesses of several nm for the i-a-Si layer. Better agreement could be achieved between the measured and the generated spectra by inserting a mixed layer (with components of c-Si and i-a-Si applying the effective medium approximation) between the silicon oxide layer and the c-Si substrate. High depth resolution Rutherford backscattering (RBS) measurements were performed to investigate the interface disorder between the deposited niobium oxide layer and the c-Si substrate. Atomic resolution cross-sectional transmission electron microscopy investigation was applied to visualize the details of the damaged subsurface region of the substrate.

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

NASA Astrophysics Data System (ADS)

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.

BaSi2 formation mechanism in thermally evaporated films and its application to reducing oxygen impurity concentration

NASA Astrophysics Data System (ADS)

Hara, Kosuke O.; Yamamoto, Chiaya; Yamanaka, Junji; Arimoto, Keisuke; Nakagawa, Kiyokazu; Usami, Noritaka

2018-04-01

Thermal evaporation is a simple and rapid method to fabricate semiconducting BaSi2 films. In this study, to elucidate the BaSi2 formation mechanism, the microstructure of a BaSi2 epitaxial film fabricated by thermal evaporation has been investigated by transmission electron microscopy. The BaSi2 film is found to consist of three layers with different microstructural characteristics, which is well explained by assuming two stages of film deposition. In the first stage, BaSi2 forms through the diffusion of Ba atoms from the deposited Ba-rich film to the Si substrate while in the second stage, the mutual diffusion of Ba and Si atoms in the film leads to BaSi2 formation. On the basis of the BaSi2 formation mechanism, two issues are addressed. One is the as-yet unclarified reason for epitaxial growth. It is found important to quickly form BaSi2 in the first stage for the epitaxial growth of upper layers. The other issue is the high oxygen concentration in BaSi2 films around the BaSi2-Si interface. Two routes of oxygen incorporation, i.e., oxidation of the Si substrate surface and initially deposited Ba-rich layer by the residual gas, are identified. On the basis of this knowledge, oxygen concentration is decreased by reducing the holding time of the substrate at high temperatures and by premelting of the source. In addition, X-ray diffraction results show that the decrease in oxygen concentration can lead to an increased proportion of a-axis-oriented grains.

Single-electron quantization at room temperature in a-few-donor quantum dot in silicon nano-transistors

NASA Astrophysics Data System (ADS)

Samanta, Arup; Muruganathan, Manoharan; Hori, Masahiro; Ono, Yukinori; Mizuta, Hiroshi; Tabe, Michiharu; Moraru, Daniel

2017-02-01

Quantum dots formed by donor-atoms in Si nanodevices can provide a breakthrough for functionality at the atomic level with one-by-one control of electrons. However, single-electron effects in donor-atom devices have only been observed at low temperatures mainly due to the low tunnel barriers. If a few donor-atoms are closely coupled as a molecule to form a quantum dot, the ground-state energy level is significantly deepened, leading to higher tunnel barriers. Here, we demonstrate that such an a-few-donor quantum dot, formed by selective conventional doping of phosphorus (P) donors in a Si nano-channel, sustains Coulomb blockade behavior even at room temperature. In this work, such a quantum dot is formed by 3 P-donors located near the center of the selectively-doped area, which is consistent with a statistical analysis. This finding demonstrates practical conditions for atomic- and molecular-level electronics based on donor-atoms in silicon nanodevices.

Effect of the tip state during qPlus noncontact atomic force microscopy of Si(100) at 5 K: Probing the probe

PubMed Central

Jarvis, Sam; Danza, Rosanna; Moriarty, Philip

2012-01-01

Summary Background: Noncontact atomic force microscopy (NC-AFM) now regularly produces atomic-resolution images on a wide range of surfaces, and has demonstrated the capability for atomic manipulation solely using chemical forces. Nonetheless, the role of the tip apex in both imaging and manipulation remains poorly understood and is an active area of research both experimentally and theoretically. Recent work employing specially functionalised tips has provided additional impetus to elucidating the role of the tip apex in the observed contrast. Results: We present an analysis of the influence of the tip apex during imaging of the Si(100) substrate in ultra-high vacuum (UHV) at 5 K using a qPlus sensor for noncontact atomic force microscopy (NC-AFM). Data demonstrating stable imaging with a range of tip apexes, each with a characteristic imaging signature, have been acquired. By imaging at close to zero applied bias we eliminate the influence of tunnel current on the force between tip and surface, and also the tunnel-current-induced excitation of silicon dimers, which is a key issue in scanning probe studies of Si(100). Conclusion: A wide range of novel imaging mechanisms are demonstrated on the Si(100) surface, which can only be explained by variations in the precise structural configuration at the apex of the tip. Such images provide a valuable resource for theoreticians working on the development of realistic tip structures for NC-AFM simulations. Force spectroscopy measurements show that the tip termination critically affects both the short-range force and dissipated energy. PMID:22428093

Testing and Modeling Ultra-High Temperature Ceramic (UHTC) Materials for Hypersonic Flight

DTIC Science & Technology

2011-11-01

temperatures exceed 2500 K . as they have here. E. Evidence of Volatilization Emission spectroscopy of electronically excited B , Si, and W atoms...specimens. After roughly 30 seconds around 2660 K , the surface temperature of sample 3.3 decays steadily, and the B , Si, and W atom emissions follow...175-189. 51Roine, A., HSC Chemistry for Windows, Version 5.11. Outokumpu Research Oy, Pori, Finland, (2006). 52Hirsch, K ., Roth, B ., Altmann, I

New multicell model for describing the atomic structure of La{sub 3}Ga{sub 5}SiO{sub 14} piezoelectric crystal: Unit cells of different compositions in the same single crystal

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

Dudka, A. P., E-mail: dudka@ns.crys.ras.ru

2017-03-15

Accurate X-ray diffraction study of langasite (La{sub 3}Ga{sub 5}SiO{sub 14}) single crystal has been performed using the data obtained on a diffractometer equipped with a CCD area detector at 295 and 90.5 K. Within the known La{sub 3}Ga{sub 5}SiO{sub 14} model, Ga and Si cations jointly occupy the 2d site. A new model of a “multicell” consisting of two different unit cells is proposed. Gallium atoms occupy the 2d site in one of these cells, and silicon atoms occupy this site in the other cell; all other atoms correspondingly coordinate these cations. This structure implements various physical properties exhibited bymore » langasite family crystals. The conclusions are based on processing four data sets obtained with a high resolution (sin θ/λ ≤ 1.35 Å{sup –1}), the results reproduced in repeated experiments, and the high relative precision of the study (sp. gr. P321, Z = 1; at 295 K, a = 8.1652(6) Å, c = 5.0958(5) Å, R/wR = 0.68/0.68%, 3927 independent reflections; at 90.5 K, a = 8.1559(4) Å, c = 5.0913(6) Å, R/wR = 0.92/0.93%, 3928 reflections).« less

Bonding-restricted structure search for novel 2D materials with dispersed C2 dimers.

PubMed

Zhang, Cunzhi; Zhang, Shunhong; Wang, Qian

2016-07-12

Currently, the available algorithms for unbiased structure searches are primarily atom-based, where atoms are manipulated as the elementary units, and energy is used as the target function without any restrictions on the bonding of atoms. In fact, in many cases such as nanostructure-assembled materials, the structural units are nanoclusters. We report a study of a bonding-restricted structure search method based on the particle swarm optimization (PSO) for finding the stable structures of two-dimensional (2D) materials containing dispersed C2 dimers rather than individual C atoms. The C2 dimer can be considered as a prototype of nanoclusters. Taking Si-C, B-C and Ti-C systems as test cases, our method combined with density functional theory and phonon calculations uncover new ground state geometrical structures for SiC2, Si2C2, BC2, B2C2, TiC2, and Ti2C2 sheets and their low-lying energy allotropes, as well as their electronic structures. Equally important, this method can be applied to other complex systems even containing f elements and other molecular dimers such as S2, N2, B2 and Si2, where the complex orbital orientations require extensive search for finding the optimal orientations to maximize the bonding with the dimers, predicting new 2D materials beyond MXenes (a family of transition metal carbides or nitrides) and dichalcogenide monolayers.

Early stages of epitaxial CoSi 2 formation on Si(111) surface as investigated by ARUPS, XPS, LEED and work function variation

NASA Astrophysics Data System (ADS)

Pirri, C.; Peruchetti, J. C.; Gewinner, G.; Derrien, J.

1985-04-01

We performed the CoSi 2 formation on a clean (7 × 7) Si(111) surface under UHV conditions. The used techniques were angle resolved UV photoemission, X-ray photoemission, work function change and low energy electron diffraction in order to study the electronic and structural properties of the interface during its formation. At room temperature, a small amount of Co reacts strongly with Si to form an interfacial and very thin cobalt suicide. The ultraviolet photoelectron spectrum displays already two features corresponding respectively to the Co 3d and Si 3p electron bonding states and the Co 3d non-bonding states. With increasing coverage ( θ ≳ 4 ML) it seems that the interfacial suicide prevents further Co-Si interdiffusion to achieve the suicide reaction and a metal rich film is found. At high temperature (˜ 600°C) and in the first monolayer range, several superstructures are found (√7 × √7, and 2 × 2). They are induced by a Co-Si bidimensional compound where the Co atoms are not yet completely surrounded by Si atoms as in their bulk CoSi 2 structure. With increasing coverage, a CoSi 2-like photoemission spectrum is observed reflecting the formation of the disilicide. The LEED pattern testifies an epitaxial growth displaying a (1 × 1) CoSi 2 diagram. The work function change technique also reflects faithfully this growth.

Improvement of the thermal stability of nickel silicide using a ruthenium interlayer deposited via remote plasma atomic layer deposition

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

Lee, Inhye; Park, Jingyu; Jeon, Heeyoung

In this study, the effects of a thin Ru interlayer on the thermal and morphological stability of NiSi have been investigated. Ru and Ni thin films were deposited sequentially to form a Ni/Ru/Si bilayered structure, without breaking the vacuum, by remote plasma atomic layer deposition (RPALD) on a p-type Si wafer. After annealing at various temperatures, the thermal stabilities of the Ni/Ru/Si and Ni/Si structures were investigated by various analysis techniques. The results showed that the sheet resistance of the Ni/Ru/Si sample was consistently lower compared to the Ni/Si sample over the entire temperature range. Although both samples exhibited themore » formation of NiSi{sub 2} phases at an annealing temperature of 800 °C, as seen with glancing angle x-ray diffraction, the peaks of the Ni/Ru/Si sample were observed to have much weaker intensities than those obtained for the Ni/Si sample. Moreover, the NiSi film with a Ru interlayer exhibited a better interface and improved surface morphologies compared to the NiSi film without a Ru interlayer. These results show that the phase transformation of NiSi to NiSi{sub 2} was retarded and that the smooth NiSi/Si interface was retained due to the activation energy increment for NiSi{sub 2} nucleation that is caused by adding a Ru interlayer. Hence, it can be said that the Ru interlayer deposited by RPALD can be used to control the phase transformation and physical properties of nickel silicide phases.« less

SiGe nano-heteroepitaxy on Si and SiGe nano-pillars.

PubMed

Mastari, M; Charles, M; Bogumilowicz, Y; Thai, Q M; Pimenta-Barros, P; Argoud, M; Papon, A M; Gergaud, P; Landru, D; Kim, Y; Hartmann, J M

2018-07-06

In this paper, SiGe nano-heteroepitaxy on Si and SiGe nano-pillars was investigated in a 300 mm industrial reduced pressure-chemical vapour deposition tool. An integration scheme based on diblock copolymer patterning was used to fabricate nanometre-sized templates for the epitaxy of Si and SiGe nano-pillars. Results showed highly selective and uniform processes for the epitaxial growth of Si and SiGe nano-pillars. 200 nm thick SiGe layers were grown on Si and SiGe nano-pillars and characterised by atomic force microscopy, x-ray diffraction and transmission electron microscopy. Smooth SiGe surfaces and full strain relaxation were obtained in the 650 °C-700 °C range for 2D SiGe layers grown either on Si or SiGe nano-pillars.

Ultraviolet/visible photodiode of nanostructure Sn-doped ZnO/Si heterojunction

NASA Astrophysics Data System (ADS)

Kheirandish, N.; Mortezaali, A.

2013-05-01

Sn doped ZnO nanostructures deposited on Si substrate with (100) orientation by spray pyrolysis method at temperature 450 °C. Sn/Zn atomic ratio varies from 0% to 5%. The scanning electron microscope measurements showed that size of particles reduce with increasing the doping concentration. The X-ray diffraction analysis revealed formation of the wurtzite phase of ZnO. I-V curves of Sn doped ZnO/Si were investigated in dark and shows diode-like rectifying behavior. Among doped ZnO/Si, sample with atomic ratio of Sn/Zn = 5% is a good candidate to study photodiode properties in UV/visible range. Photoelectric effects have been observed under illumination monochromatic laser light with a wavelength of 325 nm and halogen lamp. Measurements demonstrate that the photodiode has high sensitivity and reproducibility to halogen light respect to laser light.

Visualizing buried silicon atoms at the Cd-Si(111)-7 ×7 interface with localized electrons

NASA Astrophysics Data System (ADS)

Tao, Min-Long; Xiao, Hua-Fang; Sun, Kai; Tu, Yu-Bing; Yuan, Hong-Kuan; Xiong, Zu-Hong; Wang, Jun-Zhong; Xue, Qi-Kun

2017-09-01

We report the atomic-scale imaging of the buried Cd-Si(111)-7 ×7 interface with a low temperature scanning tunneling microscopy (STM). The Cd(0001) films grown on Si(111)-7 ×7 reveal the electronic growth mode, and manifest a series of quantum-well states. In the low-bias STM images, not only the 7 ×7 reconstruction but also individual Si adatoms buried by thick Cd islands are clearly visible. The two successive layers of Cd islands exhibit the distinct contrasts due to the quantum size effect. Moreover, we found a small gap appeared at Fermi level owing to the Anderson localization induced by interface scattering. The perfect transparency of Cd films can be attributed to the anisotropic electron motion, i.e., lateral electron localization and transverse motion like free-electron.

Nonvolatile and Cryogenic-compatible Quantum Memory Devices (QuMEM)

DTIC Science & Technology

2016-06-01

construction including: • 4” SiO2 /Si substrates and wafer/sample holders • Tweezers and wafer scribe • Safety glasses , gloves, and fab wipes • Probe tips...Cleaving of NbSe2 with Scotch™ Tape method ............................................................ 56 59. Transfer of NbSe2 atomic crystals to SiO2 ...O2 plasma + optional CF4 5 Top superconductor electrode evaporation Thermal Evaporation at SDSU MEMS Lab P+ Si Handle Wafer SiO2 (Oxide

Nonvolatile and Cryogenic-Compatible Quantum Memory Devices (QuMEM)

DTIC Science & Technology

2016-06-01

construction including: • 4” SiO2 /Si substrates and wafer/sample holders • Tweezers and wafer scribe • Safety glasses , gloves, and fab wipes • Probe tips...Cleaving of NbSe2 with Scotch™ Tape method ............................................................ 56 59. Transfer of NbSe2 atomic crystals to SiO2 ...O2 plasma + optional CF4 5 Top superconductor electrode evaporation Thermal Evaporation at SDSU MEMS Lab P+ Si Handle Wafer SiO2 (Oxide

The aluminum ordering in aluminosilicates: a dipolar 27Al NMR spectroscopy study.

PubMed

Gee, Becky A

2004-01-01

The spatial ordering of aluminum atoms in CsAl(SiO3)2 and 3Al2O3.2SiO2 was probed by 27Al dipolar solid-state NMR spectroscopy. The 27Al response to a Hahn spin-echo pulse sequence in a series of aluminum-containing model crystalline compounds demonstrates that quantitative 27Al homonuclear dipolar second moments can be obtained to within +/-20% of the theoretical values, if evaluation of the spin-echo response curve is limited to short evolution periods (2t1 < or = 0.10 ms). Additionally, selective excitation of the central transition m = 1/2 --> -1/2 is necessary in order to ensure quantitative results. Restriction of spin exchange affecting the dephasing of the magnetization may decelerate the spin-echo decay at longer evolution periods. Considering these restraints, the method was used to probe the spatial distribution of aluminum atoms among the tetrahedral sites in two aluminosilicate materials. Experimental 27Al spin-echo response data for the aluminosilicates CsAl(SiO3)2 (synthetic pollucite) and 3Al2O3.2SiO2 (mullite) are compared with theoretical data based on (I) various degrees of aluminum-oxygen-aluminum bond formation among tetrahedrally coordinated aluminum atoms (Al(T(d) )-O-Al(T(d) )) and (II) the maximum avoidance of Al(T(d) )-O-Al(T(d) ) bonding. Analysis of the second moment values and resulting echo decay responses suggests that partial suppression of spin exchange among aluminum atoms in crystallographically distinct sites may contribute to the 27Al spin echo decay in 3Al2O3.2SiO2, thus complicating quantitative analysis of the data. Silicon-29 and aluminum-27 magic angle spinning (MAS) NMR spectra of 3Al2O3.2SiO2 are consistent with those previously reported. The experimental 27Al spin-echo response behavior of CsAl(SiO3)2 differs from the theoretical response behavior based on the maximum avoidance of Al-O-Al bonding between tetrahedral aluminum sites in CsAl(SiO3)2. A single unresolved resonance is observed in both the silicon-29 and aluminum-27 MAS spectra of CsAl(SiO3)2. Copyright 2003 John Wiley & Sons, Ltd.

Arizona porphyry copper/hydrothermal deposits II: Crystal structure of ajoite, (K + Na)3Cu20Al3Si29O76(OH)16⋅∼8H2O

PubMed Central

Pluth, Joseph J.; Smith, Joseph V.

2002-01-01

A crystal from the type locality Ajo, AZ, yielded just enough intensity from streaked diffractions using synchrotron x-rays at the Advanced Photon Source to solve the crystal structure with composition (K + Na)3Cu20Al3Si29O76(OH)16⋅∼8H2O; triclinic, P1̄, a = 13.634(5) Å, b = 13.687(7), c = 14.522(7), α = 110.83(1)°, β = 107.21(1), γ = 105.68(1); refined to a final R = 12.5%. Electron microprobe analysis yielded a similar chemical composition that is slightly different from the combined chemical and electron microprobe analyses in the literature. The ajoite structure can be described as a zeolitic octahedral-tetrahedral framework that combines the alternate stacking of edge-sharing octahedral CuO6 layers and curved aluminosilicate layers and strings. Channels bounded by elliptical 12-rings and circular 8-rings of tetrahedra contain (K and Na) ions and water. The Al atoms occupy some of the Si tetrahedral sites. Each Cu atom has near-planar bonds to four oxygen atoms plus two longer distances that generate a distorted octahedron. Valence bond estimates indicate that 8 oxygen atoms of 46 are hydroxyl. Only one alkali atom was located in distorted octahedral coordination, and electron microprobe analyses indicate K and Na as major substituents. The water from chemical analysis presumably occurs as disordered molecules of zeolitic type not giving electron density from diffraction. The high R factor results from structural disorder and many weak intensities close to detection level. The crystal chemistry is compared with shattuckite, Cu5(SiO3)4(OH)2, and planchéite, Cu8Si8O22(OH)4⋅H2O, both found in oxidized copper deposits of Arizona but only the former directly with ajoite. PMID:12177404

Arizona porphyry copper/hydrothermal deposits II: crystal structure of ajoite, (K + Na)3Cu20Al3Si29O76(OH)16*~8H2O.

PubMed

Pluth, Joseph J; Smith, Joseph V

2002-08-20

A crystal from the type locality Ajo, AZ, yielded just enough intensity from streaked diffractions using synchrotron x-rays at the Advanced Photon Source to solve the crystal structure with composition (K + Na)3Cu20Al3Si29O76(OH)16* approximately 8H2O; triclinic, P1, a = 13.634(5) A, b = 13.687(7), c = 14.522(7), alpha = 110.83(1) degrees, beta = 107.21(1), gamma = 105.68(1); refined to a final R = 12.5%. Electron microprobe analysis yielded a similar chemical composition that is slightly different from the combined chemical and electron microprobe analyses in the literature. The ajoite structure can be described as a zeolitic octahedral-tetrahedral framework that combines the alternate stacking of edge-sharing octahedral CuO6 layers and curved aluminosilicate layers and strings. Channels bounded by elliptical 12-rings and circular 8-rings of tetrahedra contain (K and Na) ions and water. The Al atoms occupy some of the Si tetrahedral sites. Each Cu atom has near-planar bonds to four oxygen atoms plus two longer distances that generate a distorted octahedron. Valence bond estimates indicate that 8 oxygen atoms of 46 are hydroxyl. Only one alkali atom was located in distorted octahedral coordination, and electron microprobe analyses indicate K and Na as major substituents. The water from chemical analysis presumably occurs as disordered molecules of zeolitic type not giving electron density from diffraction. The high R factor results from structural disorder and many weak intensities close to detection level. The crystal chemistry is compared with shattuckite, Cu5(SiO3)4(OH)2, and planchéite, Cu8Si8O22(OH)4.H2O, both found in oxidized copper deposits of Arizona but only the former directly with ajoite.

Ab initio studies on the adsorption and implantation of Al and Fe to nitride materials

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

Riedl, H., E-mail: helmut.riedl@tuwien.ac.at; Zálešák, J.; Department of Physical Metallurgy and Materials Testing, Montanuniversität Leoben, A-8700 Leoben

2015-09-28

The formation of transfer material products on coated cutting and forming tools is a major failure mechanism leading to various sorts of wear. To describe the atomistic processes behind the formation of transfer materials, we use ab initio to study the adsorption energy as well as the implantation barrier of Al and Fe atoms for (001)-oriented surfaces of TiN, Ti{sub 0.50}Al{sub 0.50}N, Ti{sub 0.90}Si{sub 0.10}N, CrN, and Cr{sub 0.90}Si{sub 0.10}N. The interactions between additional atoms and nitride-surfaces are described for pure adhesion, considering no additional stresses, and for the implantation barrier. The latter, we simplified to the stress required tomore » implant Al and Fe into sub-surface regions of the nitride material. The adsorption energies exhibit pronounced extrema at high-symmetry positions and are generally highest at nitrogen sites. Here, the binary nitrides are comparable to their ternary counterparts and the average adhesive energy is higher (more negative) on CrN than TiN based systems. Contrary, the implantation barrier for Al and Fe atoms is higher for the ternary systems Ti{sub 0.50}Al{sub 0.50}N, Ti{sub 0.90}Si{sub 0.10}N, and Cr{sub 0.90}Si{sub 0.10}N than for their binary counterparts TiN and CrN. Based on our results, we can conclude that TiN based systems outperform CrN based systems with respect to pure adhesion, while the Si-containing ternaries exhibit higher implantation barriers for Al and Fe atoms. The data obtained are important to understand the atomistic interaction of metal atoms with nitride-based materials, which is valid not just for machining operations but also for any combination such as interfaces between coatings and substrates or multilayer and phase arrangements themselves.« less

Local carrier distribution imaging on few-layer MoS2 exfoliated on SiO2 by scanning nonlinear dielectric microscopy

NASA Astrophysics Data System (ADS)

Yamasue, Kohei; Cho, Yasuo

2018-06-01

We demonstrate that scanning nonlinear dielectric microscopy (SNDM) can be used for the nanoscale characterization of dominant carrier distribution on atomically thin MoS2 mechanically exfoliated on SiO2. For stable imaging without damaging microscopy tips and samples, SNDM was combined with peak-force tapping mode atomic force microscopy. The identification of dominant carriers and their spatial distribution becomes possible even for single and few-layer MoS2 on SiO2 using the proposed method allowing differential capacitance (dC/dV) imaging. We can expect that SNDM can also be applied to the evaluation of other two-dimensional semiconductors and devices.

Tetra­kis(2,3,5,5-tetra­methyl­hexen-2-yl)silane

PubMed Central

Meyer-Wegner, Frank; Bolte, Michael; Lerner, Hans-Wolfram

2014-01-01

In the title compound, C40H76Si, the Si atom is located on a special position of site symmetry -4. Thus, there is just a quarter of a mol­ecule in the asymmetric unit. The C=C double bonds exhibit a trans configuration. The Si atom and the tert-butyl group are located on the same side of the plane formed by the C=C double bond and its four substituents. The crystal packing shows no short contacts between the mol­ecules and despite the low crystal density (0.980 Mg m−3), there are no significant voids in the structure. PMID:24765057

Superconductivity of ternary silicide with the AlB(2)-type structure Sr(Ga(0.37),Si(0.63))(2).

PubMed

Imai, M; Abe, E; Ye, J; Nishida, K; Kimura, T; Honma, K; Abe, H; Kitazawa, H

2001-08-13

A ternary silicide Sr(Ga(0.37),Si(0.63))(2) was synthesized by a floating zone method. Electron diffraction and powder x-ray diffraction measurements indicate that the silicide has the AlB(2)-type structure with the lattice constants of a = 4.1427(6) A and c = 4.7998(9) A, where Si and Ga atoms are arranged in a chemically disordered honeycomb lattice and Sr atoms are inercalated between them. The silicide is isostructural with the high-temperature superconductor MgB(2) reported recently. Electrical resistivity and dc magnetization measurements revealed that it is a type-II superconductor with onset temperature of 3.5 K.

First-principles calculations of the thermal stability of Ti 3SiC 2(0001) surfaces

NASA Astrophysics Data System (ADS)

Orellana, Walter; Gutiérrez, Gonzalo

2011-12-01

The energetic, thermal stability and dynamical properties of the ternary layered ceramic Ti3SiC2(0001) surface are addressed by density-functional theory calculations and molecular dynamic (MD) simulations. The equilibrium surface energy at 0 K of all terminations is contrasted with thermal stability at high temperatures, which are investigated by ab initio MD simulations in the range of 800 to 1400 °C. We find that the toplayer (sublayer) surface configurations: Si(Ti2) and Ti2(Si) show the lowest surface energies with reconstruction features for Si(Ti2). However, at high temperatures they are unstable, forming disordered structures. On the contrary, Ti1(C) and Ti2(C) despite their higher surface energies, show a remarkable thermal stability at high temperatures preserving the crystalline structures up to 1400 °C. The less stable surfaces are those terminated in C atoms, C(Ti1) and C(Ti2), which at high temperatures show surface dissociation forming amorphous TiCx structures. Two possible atomic scale mechanisms involved in the thermal stability of Ti3SiC2(0001) are discussed.

Mechanical property degradation of high crystalline SiC fiber–reinforced SiC matrix composite neutron irradiated to ~100 displacements per atom

DOE PAGES

Koyanagi, Takaaki; Nozawa, Takashi; Katoh, Yutai; ...

2017-12-20

For the development of silicon carbide (SiC) materials for next-generation nuclear structural applications, degradation of material properties under intense neutron irradiation is a critical feasibility issue. This paper evaluated the mechanical properties and microstructure of a chemical vapor infiltrated SiC matrix composite, reinforced with a multi-layer SiC/pyrolytic carbon–coated Hi-Nicalon TM Type S SiC fiber, following neutron irradiation at 319 and 629 °C to ~100 displacements per atom. Both the proportional limit stress and ultimate flexural strength were significantly degraded as a result of irradiation at both temperatures. After irradiation at 319 °C, the quasi-ductile fracture behavior of the nonirradiated compositemore » became brittle, a result that was explained by a loss of functionality of the fiber/matrix interface associated with the disappearance of the interphase due to irradiation. Finally, the specimens irradiated at 629 °C showed increased apparent failure strain because the fiber/matrix interphase was weakened by irradiation-induced partial debonding.« less

Core-shell Si@TiO 2 nanosphere anode by atomic layer deposition for Li-ion batteries

DOE PAGES

Dai, Sheng

2016-01-28

Silicon (Si) is regarded as next-generation anode for high-energy lithium-ion batteries (LIBs) due to its high Li storage capacity (4200 mA h g -1). However, the mechanical degradation and resultant capacity fade critically hinder its practical application. In this regard, we demonstrate that nanocoating of Si spheres with a 3 nm titanium dioxide (TiO 2) layer via atomic layer deposition (ALD) can utmostly balance the high conductivity and the good structural stability to improve the cycling stability of Si core material. The resultant sample, Si@TiO 2-3 nm core–shell nanospheres, exhibits the best electrochemical performance of all with a highest initialmore » Coulombic efficiency and specific charge capacity retention after 50 cycles at 0.1C (82.39% and 1580.3 mA h g -1). In addition to making full advantage of the ALD technique, we believe that our strategy and comprehension in coating the electrode and the active material could provide a useful pathway towards enhancing Si anode material itself and community of LIBs.« less

Formation of Ge nanoparticles in SiO xN y by ion implantation and thermal annealing

DOE PAGES

Mirzaei, Sahar; Kremer, F.; Sprouster, D. J.; ...

2015-10-20

Germanium nanoparticles embedded within dielectric matrices hold much promise for applications in optoelectronic and electronic devices. Here we investigate the formation of Ge nanoparticles in amorphous SiO 1.67N 0.14 as a function of implanted atom concentration and thermal annealing temperature. Using x-ray absorption spectroscopy and other complementary techniques, we show Ge nanoparticles exhibit significant finite-size effects such that the coordination number decreases and structural disorder increases as the nanoparticle size decreases. While the composition of SiO 1.67N 0.14 is close to that of SiO 2, we demonstrate that the addition of this small fraction of N yields a much reducedmore » nanoparticle size relative to those formed in SiO 2 under comparable implantation and annealing conditions. We attribute this difference to an increase in an atomic density and a much reduced diffusivity of Ge in the oxynitride matrix. Finally, these results demonstrate the potential for tailoring Ge nanoparticle sizes and structural properties in the SiO xN y matrices by controlling the oxynitride stoichiometry.« less

Mechanical property degradation of high crystalline SiC fiber–reinforced SiC matrix composite neutron irradiated to ~100 displacements per atom

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

Koyanagi, Takaaki; Nozawa, Takashi; Katoh, Yutai

For the development of silicon carbide (SiC) materials for next-generation nuclear structural applications, degradation of material properties under intense neutron irradiation is a critical feasibility issue. This paper evaluated the mechanical properties and microstructure of a chemical vapor infiltrated SiC matrix composite, reinforced with a multi-layer SiC/pyrolytic carbon–coated Hi-Nicalon TM Type S SiC fiber, following neutron irradiation at 319 and 629 °C to ~100 displacements per atom. Both the proportional limit stress and ultimate flexural strength were significantly degraded as a result of irradiation at both temperatures. After irradiation at 319 °C, the quasi-ductile fracture behavior of the nonirradiated compositemore » became brittle, a result that was explained by a loss of functionality of the fiber/matrix interface associated with the disappearance of the interphase due to irradiation. Finally, the specimens irradiated at 629 °C showed increased apparent failure strain because the fiber/matrix interphase was weakened by irradiation-induced partial debonding.« less

W and X Photoluminescence Centers in Crystalline Si: Chasing Candidates at Atomic Level Through Multiscale Simulations

NASA Astrophysics Data System (ADS)

Aboy, María; Santos, Iván; López, Pedro; Marqués, Luis A.; Pelaz, Lourdes

2018-04-01

Several atomistic techniques have been combined to identify the structure of defects responsible for X and W photoluminescence lines in crystalline Si. We used kinetic Monte Carlo simulations to reproduce irradiation and annealing conditions used in photoluminescence experiments. We found that W and X radiative centers are related to small Si self-interstitial clusters but coexist with larger Si self-interstitials clusters that can act as nonradiative centers. We used molecular dynamics simulations to explore the many different configurations of small Si self-interstitial clusters, and selected those having symmetry compatible with W and X photoluminescence centers. Using ab initio simulations, we calculated their formation energy, donor levels, and energy of local vibrational modes. On the basis of photoluminescence experiments and our multiscale theoretical calculations, we discuss the possible atomic configurations responsible for W and X photoluminescence centers in Si. Our simulations also reveal that the intensity of photoluminescence lines is the result of competition between radiative centers and nonradiative competitors, which can explain the experimental quenching of W and X lines even in the presence of the photoluminescence centers.

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

NASA Astrophysics Data System (ADS)

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

2013-07-01

UMo-Al based fuel plates prepared with ground U8wt%Mo, ground U8wt%MoX (X = 1 wt%Pt, 1 wt%Ti, 1.5 wt%Nb or 3 wt%Nb) and atomized U7wt%Mo have been examined. The first finding is that that during the fuel plate production the metastable γ-UMo phases partly decomposed into two different γ-UMo phases, U2Mo and α'-U in ground powder or α″-U in atomized powder. Alloying small amounts of a third element to the UMo had no measurable effect on the stability of the γ-UMo phase. Second, the addition of some Si inside the Al matrix and the presence of oxide layers in ground and atomized samples is studied. In the case with at least 2 wt%Si inside the matrix a Silicon rich layer (SiRL) forms at the interface between the UMo and the Al during the fuel plate production. The SiRL forms more easily when an Al-Si alloy matrix - which is characterized by Si precipitates with a diameter ⩽1 μm - is used than when an Al-Si mixed powder matrix - which is characterized by Si particles with some μm diameter - is used. The presence of an oxide layer on the surface of the UMo particles hinders the formation of the SiRL. Addition of some Si into the Al matrix [7-11]. Application of a protective barrier at the UMo/Al interface by oxidizing the UMo powder [7,12]. Increase of the Mo content or use of UMo alloys with ternary element addition X (e.g. X = Nb, Ti, Pt) to stabilize the γ-UMo with respect to α-U or to control the UMo-Al interaction layer kinetics [9,12-24]. Use of ground UMo powder instead of atomized UMo powder [10,25] The points 1-3 are to limit the formation of the undesired UMo/Al layer. Especially the addition of Si into the matrix has been suggested [3,7,8,10,11,26,27]. It has been often mentioned that Silicon is efficient in reducing the Uranium-Aluminum diffusion kinetics since Si shows a higher chemical affinity to U than Al to U. Si suppresses the formation of brittle UAl4 which causes a huge swelling during the irradiation. Furthermore it enhances the formation of more stable UAl3 within the diffusion layer [14]. In addition, Si will not notably influence the reactor neutronics due to its low absorption cross section for thermal neutrons of σabs = 0.24 barn. Aluminum has σabs = 0.23 barn.Williams [28], Bierlein [29], Green [30] and de Luca [31] showed the first time in the 1950s that alloying Aluminum with some Silicon reduces the Uranium-Aluminum diffusion kinetics in can-type fuel elements. However, up to now uncertainties remained about the most promising Si concentration and the involved mechanisms.Ground powder - possibility 4 - introduces a high density of defects like dislocations, oxide layers and impurities into UMo grains. Fuel prepared with this kind of powder exhibits a larger porosity. It may also be combined with an AlSi matrix. As a consequence, the degree of swelling due to high-burn up is reduced compared to fuel with atomized powder [5,6,25].This study focuses on the metallurgical characterization of as-fabricated samples prepared with ground UMo and UMoX (X = Ti, Nb, Pt) powders and atomized UMo powder. The influence of some Si into the Al matrix and the presence of oxide layers on the UMo is discussed. Details of the differences of samples with ground UMo from atomized UMo will be discussed.The examined samples originate from non-irradiated spare fuel plates from the IRIS-TUM irradiation campaign [5,6]. The samples containing ground UMoX powders and atomized UMo powders with Si addition into the matrix have been produced for this study [32]. Powder mixing: The UMo powder is mixed with Al powder. Compact production: UMo-Al powder is poured into a mould and undergoes compaction under large force. Plate-processing: An AlFeNi frame is placed on an AlFeNi plate and the UMo-Al compact is placed into the frame. Afterwards it is covered with a second AlFeNi plate. This assembly is hot-rolled to reduce the total thickness to 1.4 mm. Subsequently, a blister test (1-2 h at 400-450 °C) ensures that the fuelplate is sealed. After this step, the UMo particles are tightly covered with Al as shown in Fig. 1. To access the meat layer, small samples have been cut from the fuel plates. The AlFeNi cladding has been removed using abrasive paper and diamond polishing paste. Cross sections were prepared from each sample and examined using SEM/EDX and XRD. Laboratory scale XRD Laboratory sealed-tube XRD on a STOE-STADIP diffractometer equipped with an incident beam focusing monochromator and used in reflection geometry with respect to the sample. MoK-α radiation has been used. Details on the systems used can be found in [39]. mu;-XRD using micro-focused synchrotron radiation at the Swiss Light Source μ-XAS beamline (PSI, Switzerland). At SLS, the beam size was 3 × 3 μm2, the energy was 19.7 keV. Further details on the experimental procedure can be found in [40]. Only very small sample volumes are probed with this technique, therefore the results may not be representative for the whole miniplate. The standard deviation of the lattice parameters obtained with this method is ±0.01 Å in case not different given. High-energy XRD (HE-XRD) in transmission mode using synchrotron radiation at the "High Energy Diffraction and Scattering Beamline ID15B" of ESRF. An X-ray energy of 87 keV has been used, the beam size was 0.3 × 0.3 mm2. Details on the experimental procedure are presented in [41,42]. It was possible to determine the average mass fractions of the phases present inside the sample using this technique. The standard deviation of the lattice parameters obtained with this method is ±0.001 Å in case not different given. laser granulometry to determine the size distribution of the particles, XRD for phase identification. Granulometry measurements showed that a significant amount of very fine particles of a few μm to 10 μm size are present in the first class of powder.In both cases, laboratory XRD analyses evidenced only two phases: γ-UMo and UO2. In contrast to observations on the final fuel plates, there are no signs of α-U. Comparing XRD data of atomized UMo powder (taken form the IRIS4 experiment) and ground UMo powder with almost the same Mo content, the peaks are broader in XRD patterns of ground UMo and there is a higher background [44]. This points that the lattice structure of the UMo inside the ground powder is strongly disordered during the grinding process.Complementary investigations were performed in these ground UMo powder samples using HE-XRD. The obtained data can therefore directly be compared to those measured on pre-oxidized atomized UMo powders [45] and IRIS-TUM fuel plates [41]. For both powder samples the γ-UMo lattice constant has been estimated to 3.433 ± 0.002 Å which corresponds to about 7.2 wt% for Mo in the alloy according to Dwight's law [46]. The existence of two UMo phases inside these ground particles (as in atomized case) could not be investigated because of the huge peak broadening (presence of micro distortions). Whatever the sample granulometry, the analysis of the HE-XRD data showed a non-negligible nitride contamination in ground powders (see Fig. 2). Two uranium nitride phases are indeed found in these samples: UN and U2N3+x[47]. Note that the presence of UN has also been found in the as-fabricated plates. These results confirm the high reactivity of UMo with both Oxygen and Nitrogen in the grinding conditions. As a comparison for temperatures in the 200-250 °C range, it seems that UNx phases are more difficult to grow: they were not present in outer layers obtained by heat treatment under air on atomized particles [45]. Finally it can be seen in Table 3 that the weight fractions of UO2 and U2N3+x phases are lower in the sample with larger UMo particles. This suggests the existence of an oxide, nitride outer shell around UMo ground particle with thickness that does not strongly evolve with particle size. This constant outer shell thickness has also been found in pre-oxidized atomized powders [45].The UMoX powder used for the samples MAFIA-I-18 - MAFIA-I-21 has not been investigated prior to plate fabrication. However, since the grinding process is essentially the same as for the pure UMo powder, similar characteristics are assumed. Thin oxide layers with a thickness ⩽1 μm on some of the particles that were not intentionally oxidized. Although the UMo powder was stored and handled under an inert atmosphere over the whole production process, some residual oxygen has reacted with the UMo. Already this thin oxide layers exhibits cracks (Fig. 5). Thicker oxide layers with a thickness up to 5 μm on the UMo particles that were oxidized purposely. This kind of oxide layer is very brittle and shows large cracks (Fig. 6). The oxidized UMo particles tend to detach with the matrix as gaps between the UMo particles and the oxide layer could be observed (Fig. 6). This is most obvious at spots where a UMo particle has been pulled out during polishing. A part of the oxide layer remained inside the resulting hole (Fig. 7). Atomized UMo powder 2 wt%Si in Al matrix, alloyed AlSi 2 wt%Si in Al matrix, mixed AlSi 5 wt%Si in Al matrix, mixed AlSi 7 wt%Si in Al matrix, mixed AlSi Ground UMo powder 2 wt%Si in Al matrix, alloyed AlSi The influence of an oxide layer around the UMo particles on the formation of the SiRL during fuel plate production is further discussed. The growth of a Si rich layer surrounding the UMo particles in the 2 wt%Si alloyed powder (oxidized UMo), as well as the 5 wt% and 7 wt%Si mixed powder (non-oxidized UMo) during production of the miniplates. The presence of Si precipitates in the Al-matrix (large precipitates in case of mixture, small si particles in alloy). No oxide layer: If no oxide layer is present around the UMo particles a homogeneous SiRL grows at the interface UMo-Al (Fig. 15a). Brittle oxide layer: An oxide layer is present around the UMo particles, the SiRL grows always between the UMo particle and the oxide layer (Fig. 15b). In this case the the SiRL is thin and not homogeneous. As presumed by Ripert et al. [7] it is essential that the oxide layer reveals cracks perpendicular the UMo particle surface to make path for the Si diffusion. Dense oxide layer: In case of a thin (≈1 μm) but compact oxide layer no SiRL is formed even at high Si concentrations inside the matrix (Fig. 15c). The observed effects are pronounced when the thickness of the oxide layer is increased, as shown in Fig. 16: UMo particles covered with a thicker oxide layer (>1 μm) inside an Aluminum matrix with 5 wt%Si (mixed Al-Si powder). The oxide layer is dense at the left side of the particle, no Si can be found there (Fig. 16a). In contrast, the brittle and cracked oxide layer on the right side made path for a Si diffusion but the SiRL is thinner than in the sites where the UMo particle is not covered with an oxide layer. EDX maps at different positions of the sample showed that in general no SiRL forms around UMo particles covered by oxide layers with a thickness greater than 1 μm (Fig. 16b). This behavior is identical for the samples with 5 wt%Si and 7 wt%Si added to the Aluminum matrix (mixed Al-Si powder). Obviously the presence of a (dense) oxide layer hampers the formation of a SiRL. different UXSiY phases with strongly overlapping peaks can be found in the SiRL, these phases are characterized by small sizes of the crystallites (a few tens of nanometers) and/or cell parameter gradients. Two different crystallographic phases have been usually identified: U(Al,Si)3 displaying a small lattice parameter of a0 = 4.16 Å. This indicates that about 40% of the Al lattice sites are occupied by Si atoms. The second phase is isostructural to U3Si54 with a different lattice parameter [59-61]. Although the U-Si-Al phase diagram contains a variety of phases, none of the phases reported in literature [62] could be used to fully refine the measured diagram. Therefore, three different hypotheses are suggested to explain the occurence of this unknown phase: The observed compound consists of two phases: Conventional U3Si5 and USi2, as has been suggested by the authors before [58]. However, only one literature source (Brown et al.) describing the occurrence of USi2 below 450 °C could be found [63,64]. Furthermore, it has not been possible to reproduce the experiments described by Brown et al. Therefore, this hypothesis remains doubtful [59]. The observed phase may be a new unknown phase. For example, a cubic phase with lattice constant a0 = 3.96 Å can be used to refine the observed peaks. This hypothesis can neither be confirmed nor refused based on the existing data. The observed phase can be a U3Si5 variant containing Mo and/or Al atoms. This hypothesis is supported by the authors. Hence in the following sections this structure will be denoted as U3Si5. No traces of SiRL phases are found inside the sample with 2 wt%Si mixed-powder matrix (MAFIA-I-3), all the Si remained inside the matrix. A SiRL is present inside the samples with 2.1 wt%Si alloyed powder matrix (MAFIA-I-4) and 5 wt%Si (MAFIA-I-5) and 7 wt%Si (MAFIA-I-7) mixed powder matrix. However, between 76% and 96% of the Si remained inside the matrix in form of precipitates or Si particles. The SiRL is formed readily when the Si is present inside the matrix in form of precipitates (i.e. Al-Si alloy matrix, MAFIA-I-4 and IRIS-TUM 8502) compared to particles (i.e. Al-Si mixed powder matrix, MAFIA-I-3, MAFIA-I-5 and MAFIA-I-7). This behavior can best be observed on the sample prepared with ground powder and with 2.1 wt%Si alloyed powder matrix (IRIS-TUM-8502): The matrix contains no Si, only SiRL phases are found. Since the sample with 5 wt%Si mixed powder matrix (MAFIA-I-5) has the lowest SiRL fraction but by far the highest UO2 content, it is concluded that the presence of UO2 around the UMo kernels tends to hamper the formation of a SiRL. UMo/Al samples prepared with ground powder contain irregularly shaped UMo kernels. They are in general oxidized and also contain oxide stringers. These samples have a high porosity content of around 8 vol%. In contrast, UMo/Al samples prepared with atomized powder contain spherical UMo kernels. Only the surface of the UMo kernels is oxidized in some cases. Thick oxide layers must be grown intentionally while thinner layers are the result of oxidation during the whole process. The oxide layer is in general brittle and exhibits cracks. The Uranium-oxide content of all examined samples (atomized and ground) varies between 2 and 13 wt%. gamma;-UMo present in the fresh UMo powder destabilizes to transform to an α-U-like phase, U2Mo, and two γ-UMo phases with different Mo content during the fuel plate production. For ground powder, α-U content varies in 28-38 wt%, for atomized powder in 11-14 wt%. The degree of γ-phase destabilization is therefore higher for ground powder. Ternary addition of Nb, Ti or Pt to the UMo did not impact the extent of decomposition. The γ-phase decomposition in the atomized and ground powder does not follow the expected in the U8wt%Mo TTT diagram between 400 and 450 °C [41]. According to Repas et al. [65], the route is γ-UMoa → γ-UMob + α-U → γ-UMoc+α-U + U2Mo . γ-UMoa,b,c differ in the Mo content where γ-UMoa has the lowest and γ-UMoc has the highest Mo content. We observe a new route of decomposition of ground powder into two different γ-UMo phases. One of them has approximately the original Mo content and the other has a higher Mo content. Further U2Mo and a phase with deformed lattice parameters compared to pure α-U have been observed. The latter is known as α' in literature.For atomized powder, also two different γ-UMo phases and traces of U2Mo have been found. However, a different α-U like phase has been identified: α″ [41,53-55].Repas et al. used as cast samples that have been examined with conventional XRD and different metallographic methods [65]. The difference to our data can be explained by the superior resolution of the here used HE-XRD diffraction. Most probably, conventional lab X-ray sourcces could not resolve fine differences in the lattice parameters of α-U and may not enable to separate two γ-UMo phase. To overcome this uncertainty it is highly desirable to examine the TTT diagram of UMo with high resolution. When Si is added into the matrix - by using alloyed Al-Si powder as a matrix or blending Al and Si powder - in general a SiRL is formed at the interface between the UMo and the Al matrix. An exception can be found in MAFIA-I-3 in which the overall Si content was to low to form a SiRL. The SiRL consists of U(Al,Si)3 and U3Si5. The SiRL forms less readily in case of mixed Al-Si than in case of alloyed Al-Si powder. In the latter case (MAFIA-I-4), a Si depleted zone has been observed around the UMo particles. For ground powder in combination with an Al-Si alloyed matrix, the entire Si from the matrix has reacted with the UMo forming SiRL phases. The presence of a dense oxide layer around the UMo kernels can prevent the formation of a SiRL. However, as soon as the oxide layer is cracked a SiRL forms between the UMo and the oxide layer. A dense oxide layer isolates the UMo from the Si inside the matrix and occurring cracks make path for the diffusion of Si towards the UMo. U3Si 5 is also called USi2-x or USi1.66 in literature.

Interface doping of conjugated organic films by means of diffusion of atomic components from the surfaces of semiconductors and of metal oxides.

PubMed

Komolov, A S; Akhremtchik, S N; Lazneva, E F

2011-08-15

The paper reports the results on the interface formation of 5-10 nm thick conjugated layers of Cu-phthalocyanine (CuPc) with a number of solid surfaces: polycrystalline Au, (SiO(2))n-Si, ZnO(0 0 0 1), Si(1 0 0), Ge(1 1 1), CdS(0 0 0 1) and GaAs(1 0 0). The results were obtained using Auger electron spectroscopy (AES) and low-energy target current electron spectroscopy (TCS). The organic overlayers were thermally deposited in situ in UHV onto substrate surfaces. The island-like organic deposits were excluded from the analysis so that only uniform organic deposits were considered. In the cases of polycrystalline Au, Si(1 0 0) and Ge(1 1 1) substrates the AES peaks of the substrate material attenuated down to the zero noise level upon the increase of the CuPc film thickness of 8-10 nm. The peaks corresponding to oxygen atoms in the case of SiO(2) substrate, and to atoms from the ZnO, GaAs and CdS substrates were clearly registered in the AES spectra of the 8-10 nm thick CuPc deposits. The relative concentration of the substrate atomic components diffused into the film was different from their relative concentration at the pure substrate surface. The concentration of the substrate dopant atoms in the CuPc film was estimated as one atom per one CuPc molecule. Using the target current electron spectroscopy, it was shown that the substrate atoms admixed in the CuPc film account for the appearance of a new peak in the density of unoccupied electronic states. Formation of intermediate TCS spectra until the CuPc deposit reaches 2-3 nm was observed in the cases of GaAs(1 0 0), ZnO(0 0 0 1), Ge(1 1 1) surfaces. The intermediate spectra show a less pronounced peak structure different from the one typical for the CuPc films. It was suggested that the intermediate layer was formed by the CuPc molecules fully or partially decomposed due to the interaction with the relatively reactive semiconductor surfaces. Copyright © 2010 Elsevier B.V. All rights reserved.

Low Temperature Rhombohedral Single Crystal SiGe Epitaxy on c-plane Sapphire

NASA Technical Reports Server (NTRS)

Duzik, Adam J.; Choi, Sang H.

2016-01-01

Current best practice in epitaxial growth of rhombohedral SiGe onto (0001) sapphire (Al2O3) substrate surfaces requires extreme conditions to grow a single crystal SiGe film. Previous models described the sapphire surface reconstruction as the overriding factor in rhombohedral epitaxy, requiring a high temperature Al-terminated surface for high quality films. Temperatures in the 850-1100 C range were thought to be necessary to get SiGe to form coherent atomic matching between the (111) SiGe plane and the (0001) sapphire surface. Such fabrication conditions are difficult and uneconomical, hindering widespread application. This work proposes an alternative model that considers the bulk sapphire structure and determines how the SiGe film nucleates and grows. Accounting for thermal expansion effects, calculations using this new model show that both pure Ge and SiGe can form single crystal films in the 450-550 C temperature range. Experimental results confirm these predictions, where x-ray diffraction and atomic force microscopy show the films fabricated at low temperature rival the high temperature films in crystallographic and surface quality. Finally, an explanation is provided for why films of comparable high quality can be produced in either temperature range.

Hydrogen release at metal-oxide interfaces: A first principle study of hydrogenated Al/SiO2 interfaces

NASA Astrophysics Data System (ADS)

Huang, Jianqiu; Tea, Eric; Li, Guanchen; Hin, Celine

2017-06-01

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/SiO2 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/SiO2 metal-oxide interface. We found that interstitial hydrogen atoms can break interfacial Alsbnd Si bonds, passivating a Si sp3 orbital. Interstitial hydrogen atoms can also break interfacial Alsbnd O bonds, or be adsorbed at the interface on aluminum, forming stable Alsbnd Hsbnd Al bridges. We showed that hydrogenated Osbnd H, Sisbnd H and Alsbnd H bonds at the Al/SiO2 interfaces are polarized. The resulting bond dipole weakens the Osbnd H and Sisbnd H bonds, but strengthens the Alsbnd H bond under the application of a positive bias at the metal gate. Our calculations indicate that Alsbnd H bonds and Osbnd H bonds are more important than Sisbnd H bonds for the hydrogen release process.

Enhanced Si-O Bond Breaking in Silica Glass by Water Dimer: A Hybrid Quantum-Classical Simulation Study

NASA Astrophysics Data System (ADS)

Kouno, Takahisa; Ogata, Shuji; Shimada, Takaaki; Tamura, Tomoyuki; Kobayashi, Ryo

2016-05-01

A hybrid quantum-classical simulation of a 4,608-atom silica glass is performed at a temperature of 400 K with either a water monomer or dimer inserted in a void. The quantum region that includes the water and the surrounding atoms is treated by the density-functional theory (DFT). During a simulation, the silica glass is gradually compressed or expanded. No Si-O bond breaking occurs with a water monomer until the silica glass collapses. With a water dimer, we find that Si-O bond breaking occurs through three steps in 3 out of 24 compression cases: (i) H-transfer as 2H2O → OH- + H3O+ accompanied by the adsorption of OH- at a strained Si to make it five-coordinated, (ii) breaking of a Si-O bond that originates from the five-coordinated Si, and (iii) H-transfer from H3O+ to the O of the broken Si-O bond. A separate DFT calculation confirms that the barrier energy of the bond breaking with a water dimer under compression is smaller than that with a water monomer and that the barrier energy decreases significantly when the silica glass is compressed further.

Growth of single crystal silicon carbide by halide chemical vapor deposition

NASA Astrophysics Data System (ADS)

Fanton, Mark A.

The goal of this thesis is to understand relationships between the major process variables and the growth rate, doping, and defect density of SiC grown by halide chemical vapor deposition (HCVD). Specifically this work addresses the maximum C/Si ratios that can be utilized for single crystal SiC growth by providing a thermodynamic model for determining the boundary between single crystal growth and SiC+C mixed phase growth in the Si-C-Cl-H system. SiC epitaxial layers ranging from 50--200microm thick were grown at temperatures near 2000°C on 6H and 4H-SiC substrates at rates up to 250microm/hr. Experimental trends in the growth rate as a function of precursor flow rates and temperature closely match those expected from thermodynamic equilibrium in a closed system. The equilibrium model can be used to predict the trends in growth rate with the changes in precursor flow rates as well as the boundary between deposition of pure SiC and deposition of a mixture of SiC and C. Calculation of the boundary position in terms of the SiCl 4 and CH4 concentrations provides an upper limit on the C/Si ratio that can be achieved for any given set of crystal growth conditions. The model can be adjusted for changes in temperature, pressure, and chlorine concentration as well. The boundary between phase pure and mixed phase growth was experimentally shown to be very abrupt, thereby providing a well defined window for Si-rich and C-rich growth conditions. Growth of SiC epitaxial layers by HCVD under both Si-rich and C-rich conditions generally yielded the same trends in dopant incorporation as those observed in conventional silane-based CVD processes. Nitrogen incorporation was highest on the C-face of 4H-SiC substrates but could be reduced to concentrations as low as 1x1015 atoms/cm3 at C/Si ratios greater than 1. Residual B concentrations were slightly higher for epitaxial layers grown on the Si-face of substrates. However, changes in the C/Si ratio had no effect on B incorporation at concentrations on the order of 1x10 15 atoms/cm3. No significant trends in structural quality or defect density were evident as the C/Si ratio was varied from 0.72 to 1.81. Structural quality and defect density were more closely related to substrate off-cut and polarity. The highest quality crystals were grown on the C-face of 4° off-axis substrates as measured by HRXRD rocking curves. Growth on on-axis substrates was most successful on the C-face, although the x-ray rocking curves were nearly twice as wide as those on off-axis substrates. Etch pit densities obtained by KOH etching layers grown on Si-face substrates were closely related to the defect density of the substrate not the C/Si ratio. Thick p-type layers with B or Al dopant concentrations on the order of 1019 atoms/cm3 were readily achieved with the HCVD process. Trimethylaluminum and BCl3 were successfully employed as dopant sources. Aluminum incorporation was sensitive to both the substrate surface polarity and the C/Si ratio employed for growth. Dopant concentrations were maximized under C-rich growth conditions on the Si-face of SiC substrates. Boron incorporation was insensitive to both the surface polarity of the substrate and the C/Si used for layer growth even though B appears to favor incorporation on Si lattice sites. Boron acceptors in HCVD grown SiC are not passivated by H to any significant extent based on a comparison of net acceptor concentrations and B doping concentrations. In addition, the lattice parameters epitaxial layers doped with B at concentrations on the order of 1019 atoms/cm3 showed no change as a function of B concentration. This was in contrast to the lattice parameter decrease as expected from a comparison between the size of the Si and B atoms. The HCVD process has demonstrated an order of magnitude higher growth rates than conventional SiC CVD and while providing control over the C/Si ratio. This allows the user to directly influence dopant incorporation and growth morphology. However, this control should also permit several other material properties to be tailored. (Abstract shortened by UMI.)

Atom probe tomography of intermetallic phases and interfaces formed in dissimilar joining between Al alloys and steel

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

Lemmens, B.

While Si additions to Al are widely used to reduce the thickness of the brittle intermetallic seam formed at the interface during joining of Al alloys to steel, the underlying mechanisms are not clarified yet. The developed approach for the site specific atom probe tomography analysis revealed Si enrichments at grain and phase boundaries between the θ (Fe{sub 4}Al{sub 13}) and η (Fe{sub 2}Al{sub 5}) phase, up to about ten times that of the concentration in Al. The increase in Si concentration could play an important role for the growth kinetics of the intermetallic phases formed for example in hot-dipmore » aluminizing of steel. - Highlights: •Si additions to Al reduce thickness of intermetallic seam in joining with steel. •Approach developed for the site specific APT analysis of the intermetallic seam •Si enrichment at grain and phase boundaries possibly affects growth of intermetallics.« less

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

PubMed

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

2015-12-01

The elemental distribution within a Ti-Si-Al-C-N coating grown by physical vapour deposition on a Cr-doped WC-Co cemented carbide substrate has been investigated by atom probe tomography. Special attention was paid to the coating/substrate interface region. The results indicated a diffusion of substrate binder phase elements into the Ti-N adhesion layer. The composition of this layer, and the Ti-Al-N interlayer present between the adhesion layer and the main Ti-Si-Al-C-N layer, appeared to be sub-stoichiometric. The analysis of the interlayer showed the presence of internal surfaces, possibly grain boundaries, depleted in Al. The composition of the main Ti-Al-Si-C-N layer varied periodically in the growth direction; layers enriched in Ti appeared with a periodicity of around 30 nm. Laser pulsing resulted in a good mass resolution that made it possible to distinguish between N(+) and Si(2+) at 14 Da. Copyright © 2015 Elsevier B.V. All rights reserved.

Characterization of electrical properties in axial Si-Ge nanowire heterojunctions using off-axis electron holography and atom-probe tomography

DOE PAGES

Gan, Zhaofeng; Perea, Daniel E.; Yoo, Jinkyoung; ...

2016-09-13

Doped Si-Ge nanowire (NW) heterojunctions were grown using the vapor-liquid-solid method with AuGa and Au catalyst particles. Transmission electron microscopy and off-axis electron holography (EH) were used to characterize the nanostructure and to measure the electrostatic potential profile across the junction resulting from electrically active dopants, while atom-probe tomography (APT) was used to determine the Si, Ge and total (active and inactive) dopant concentration profiles. A comparison of the measured potential profile with simulations indicated that Ga dopants unintentionally introduced during AuGa catalyst growth were electronically inactive despite APT results that showed considerable amounts of Ga in the Si region.more » 10% P in Ge and 100% B in Si were estimated to be activated, which was corroborated by in situ electron-holography biasing experiments. This combination of EH, APT, in situ biasing and simulations allows a better knowledge and understanding of the electrically active dopant distributions in NWs.« less

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

PubMed

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

2016-06-08

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

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

Averichkin, P. A., E-mail: P-Yugov@mail.ru; Donskov, A. A.; Dukhnovsky, M. P.

The results of using carbidsiliconoxide (a-C:SiO1{sub .5}) films with a thickness of 30–60 nm, produced by the pyrolysis annealing of oligomethylsilseskvioksana (CH{sub 3}–SiO{sub 1.5}){sub n} with cyclolinear (staircased) molecular structure, as intermediate films in the hydride vapor phase epitaxy of gallium nitride on polycrystalline CVD-diamond substrates are presented. In the pyrolysis annealing of (CH{sub 3}–SiO{sub 1.5}){sub n} films in an atmosphere of nitrogen at a temperature of 1060°C, methyl radicals are carbonized to yield carbon atoms chemically bound to silicon. In turn, these atoms form a SiC monolayer on the surface of a-C:SiO{sub 1.5} films via covalent bonding with silicon.more » It is shown that GaN islands grow on such an intermediate layer on CVD-polydiamond substrates in the process of hydride vapor phase epitaxy in a vertical reactor from the GaCl–NH{sub 3}–N{sub 2} gas mixture.« less

Atomic structure and stoichiometry of In(Ga)As/GaAs quantum dots grown on an exact-oriented GaP/Si(001) substrate

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

Schulze, C. S.; Prohl, C.; Füllert, V.

2016-04-04

The atomic structure and stoichiometry of InAs/InGaAs quantum-dot-in-a-well structures grown on exactly oriented GaP/Si(001) are revealed by cross-sectional scanning tunneling microscopy. An averaged lateral size of 20 nm, heights up to 8 nm, and an In concentration of up to 100% are determined, being quite similar compared with the well-known quantum dots grown on GaAs substrates. Photoluminescence spectra taken from nanostructures of side-by-side grown samples on GaP/Si(001) and GaAs(001) show slightly blue shifted ground-state emission wavelength for growth on GaP/Si(001) with an even higher peak intensity compared with those on GaAs(001). This demonstrates the high potential of GaP/Si(001) templates for integration ofmore » III-V optoelectronic components into silicon-based technology.« less

Electron-beam induced amorphization of stishovite: Silicon-coordination change observed using Si K-edge extended electron energy-loss fine structure

NASA Astrophysics Data System (ADS)

van Aken, P. A.; Sharp, T. G.; Seifert, F.

The analysis of the extended energy-loss fine structure (EXELFS) of the Si K-edge for sixfold-coordinated Si in synthetic stishovite and fourfold-coordinated Si in natural α-quartz is reported by using electron energy-loss spectroscopy (EELS) in combination with transmission electron microscopy (TEM). The stishovite Si K-edge EXELFS spectra were measured as a time-dependent series to document irradiation-induced amorphization. The amorphization was also investigated through the change in Si K- and O K-edge energy-loss near edge structure (ELNES). For α-quartz, in contrast to stishovite, electron irradiation-induced vitrification, verified by selected area electron diffraction (SAED), produced no detectable changes of the EXELFS. The Si K-edge EXELFS were analysed with the classical extended X-ray absorption fine structure (EXAFS) treatment and compared to ab initio curve-waved multiple-scattering (MS) calculations of EXAFS spectra for stishovite and α-quartz. Highly accurate information on the local atomic environment of the silicon atoms during the irradiation-induced amorphization of stishovite is obtained from the EXELFS structure parameters (Si-O bond distances, coordination numbers and Debye-Waller factors). The mean Si-O bond distance R and mean Si coordination number N changes from R=0.1775 nm and N=6 for stishovite through a disordered intermediate state (R 0.172 nm and N 5) to R 0.167 nm and N 4.5 for a nearly amorphous state similar to α-quartz (R=0.1609 nm and N=4). During the amorphization process, the Debye-Waller factor (DWF) passes through a maximum value of as it changes from for sixfold to for fourfold coordination of Si. This increase in Debye-Waller factor indicates an increase in mean-square relative displacement (MSRD) between the central silicon atom and its oxygen neighbours that is consistent with the presence of an intermediate structural state with fivefold coordination of Si. The distribution of coordination states can be estimated by modelling the amorphization as a decay process. Using the EXELFS data for amorphization, a new method is developed to derive the relative amounts of Si coordinations in high-pressure minerals with mixed coordination. For the radiation-induced amorphization process of stishovite the formation of a transitory structure with Si largely in fivefold coordination is deduced.

Effect of Chemistry and Particle Size on the Performance of Calcium Disilicide Primers. Part 1 - Synthesis of Calcium Silicide (CaSi2) by Rotary Atomization

DTIC Science & Technology

2010-02-01

Metallurgist. 45, 267, 2001. 10. Dodero, M. "Electrolytic Preparation of Calcium Silicide ," Compt. Rend.. 198, 1593, 1934. 11. Dodero, M...Allqem. Chem.. 242, 117, 1939. 13. Yamaguchi, Y. and Hayakawa, Y., "The Preparation of Calcium Silicide by Reacting Solid Silicon Carbide and...SYNTHESIS OF CALCIUM SILICIDE (CaSi2) BY ROTARY ATOMIZATION Paul E. Anderson Kin Yee Eugene Homentowski Gartung Cheng Neha Mehta Gary Chen U.S

Control of thermal expansion in a low-density framework modification of silicon

NASA Astrophysics Data System (ADS)

Beekman, Matt; Kaduk, James A.; Wong-Ng, Winnie; Troesch, Michael; Lee, Glenn S.; Nolas, George S.

2018-04-01

The low-density clathrate-II modification of silicon, Si136, contains two distinct cage-like voids large enough to accommodate various types of guest atoms which influence both the host structure and its properties. Although the linear coefficient of thermal expansion of Si136 (293 K < T < 423 K) is only about 20% larger than that of the ground state α-Si (diamond structure), the coefficient of thermal expansion monotonically increases by more than 150% upon filling the framework cages with Na atoms in NaxSi136 (0 < x < 24), ranging from α = 2.6 × 10-6 K-1 (x = 0) to 6.8 × 10-6 K-1 (extrapolated to x = 24) by only varying the Na content, x. Taken together with the available heat capacity and bulk modulus data, the dramatic increase in thermal expansion can be attributed to an increase in the mode-averaged Grüneisen parameter by a factor of nearly 3 from x = 0 to x = 24. These results highlight a potential mechanism for tuning thermal expansion, whereby guest atoms are incorporated into the voids of rigid, covalently bonded inorganic frameworks to influence the lattice dynamics.

Vanadium supersaturated silicon system: a theoretical and experimental approach

NASA Astrophysics Data System (ADS)

Garcia-Hemme, Eric; García, Gregorio; Palacios, Pablo; Montero, Daniel; García-Hernansanz, Rodrigo; Gonzalez-Diaz, Germán; Wahnon, Perla

2017-12-01

The effect of high dose vanadium ion implantation and pulsed laser annealing on the crystal structure and sub-bandgap optical absorption features of V-supersaturated silicon samples has been studied through the combination of experimental and theoretical approaches. Interest in V-supersaturated Si focusses on its potential as a material having a new band within the Si bandgap. Rutherford backscattering spectrometry measurements and formation energies computed through quantum calculations provide evidence that V atoms are mainly located at interstitial positions. The response of sub-bandgap spectral photoconductance is extended far into the infrared region of the spectrum. Theoretical simulations (based on density functional theory and many-body perturbation in GW approximation) bring to light that, in addition to V atoms at interstitial positions, Si defects should also be taken into account in explaining the experimental profile of the spectral photoconductance. The combination of experimental and theoretical methods provides evidence that the improved spectral photoconductance up to 6.2 µm (0.2 eV) is due to new sub-bandgap transitions, for which the new band due to V atoms within the Si bandgap plays an essential role. This enables the use of V-supersaturated silicon in the third generation of photovoltaic devices.

Quantifying accessible sites and reactivity on titania–silica (photo)catalysts: Refining TOF calculations

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

Eaton, Todd R.; Campos, Michael P.; Gray, Kimberly A.

2014-01-01

It can be difficult to determine the number of active atoms accessible to the fluid phase in mixed oxide catalysts, as required for obtaining true turnover frequencies (TOF). Here, we utilize the selective titration of surface Ti atoms with phenylphosphonic acid (PPA) on TiO 2–SiO 2 materials to estimate the number of reactant-accessible sites. TiO 2–SiO 2 composites were synthesized over a range of Ti loadings from grafting of titanocene dichloride (Cp 2TiCl 2) or tetraethoxy orthotitanate (TEOT) on SiO 2 and sol–gel co-hydrolysis of Si and Ti alkoxides. The materials were characterized by DRUV–vis, XRD, BET, and XANES. Despitemore » the significant morphological and electronic differences, materials prepared by Cp 2TiCl 2 and TEOT yielded a near-constant TOF of 0.14 h -1 (±0.04) across Ti loadings, for benzyl alcohol photooxidation, when normalizing rates by sites titrated by PPA. The fraction of Ti atoms titrated by PPA was strongly dependent on synthesis method and surface density. PPA titration and benzyl alcohol photooxidation may be useful measures of surface accessibility in other supported oxides.« less

Contacts to Semiconductor Nanowires

DTIC Science & Technology

2009-10-03

SiNW diameters and the amount of metal deposited, or alternatively, the atomic ratio between Pt and Si. The uniformity of the silicided NWs was...program. The Schottky contact is a metal silicide formed by rapid thermal annealing of the deposited contact metal . The θ- Ni2Si/n-Si NW Schottky...decision. unless so designated by other documentation. 14. ABSTRACT Metal contacts to semiconductor nanowires share similarities with their thin-film

Recommended nomenclature for zeolite minerals: Report of the Subcommittee on Zeolites of the International Mineralogical Association, Commission on New Minerals and Mineral Names

USGS Publications Warehouse

Coombs, D.S.; Alberti, A.; Armbruster, T.; Artioli, G.; Colella, C.; Galli, E.; Grice, Joel D.; Liebau, F.; Mandarino, J.A.; Minato, H.; Nickel, E.H.; Passaglia, E.; Peacor, D.R.; Quartieri, S.; Rinaldi, R.; Ross, M.; Sheppard, R.A.; Tillmanns, E.; Vezzalini, G.

1998-01-01

This report embodies recommendations on zeolite nomenclature approved by the International Mineralogical Association Commission on New Minerals and Mineral Names. In a working definition of a zeolite mineral used for this review, structures containing an interrupted containing an interrupted framework of tetrahedra are accepted where other zeolitic properties prevail, and complete substitution by elements other than Si and Al is alloowed. Separate species are recognized in topologically distinctive compositional series in which different extra-framework cations are the most abundant in atomic proportions. To name these, the appropriate chemical symbol is attached by a hyphen to the series name as a suffix, except for the names harmotome, pollucite and wairakite in the phillipsite and analcime series. Differences in space-group symmetry and in order-disorder relationships in zeolites having the same topologically distinctive framework do not in general provide adequate grounds for recognition of separate species. Zeolite species are not to be distinguished solely in Si:Al ratio except for heulandite (Si:Al < 4.0) and clinoptilolite (Si:Al ??? 4.0). Dehydration, partial hydration and over-hydration are not sufficient grounds for the recognition of separate species of zeolites. Use of the term 'ideal formula' should be avoided in referring to a simplified or averaged formula of zeolite. Newly recognized species in compositional series are as follows: brewsterite-Sr, -Ba; chabazite-Ca, -Na, -K; clinoptilolite-K, -Na, -Ca; dechiardite-Ca, -Na; erionite-Na, -K, -Ca,; faujasite-Na, -Ca, -Mg; ferrierite-Mg, -K, -Na; gmelinite-Na, -Ca, -K; heulandite-Ca, -Na, -K, -Sr; levyne-Ca, -Na; paulingite-K, -Ca; phillipsite-Na, -Ca, -K stilbite-Ca, -Na. Key references, type locality, origin of name, chemical data, IZA structure-type symbols, space-group symmetry, unit-cell dimensions, and comments on structure are listed for 13 compositional series, 82 accepted zeolite mineral species, and three of doubtful status. Herschelite, leonhardite, svetlozarite and wellsite are discredited as mineral species names. Obsolete and discredited names are listed.

Recommended nomenclature for zeolite minerals: report of the subcommittee on zeolites of the International Mineralogical Association, Commission on new Minerals and Mineral names

USGS Publications Warehouse

Coombs, D.S.; Alberti, A.; Armbruster, T.; Artioli, G.; Colella, C.; Galli, E.; Grice, Joel D.; Liebau, F.; Mandarino, J.A.; Minato, H.; Nickel, E.H.; Passaglia, E.; Peacor, D.R.; Quartieri, S.; Rinaldi, R.; Ross, M.; Sheppard, R.A.; Tillmanns, E.; Vezzalini, G.

1997-01-01

This report embodies recommendations on zeolite nomenclature approved by the International Mineralogical Association, Commission on New Minerals and Mineral Names. In a working definition of a zeolite mineral used for this review, structures containing an interrupted framework of tetrahedra are accepted where other zeolitic properties prevail, and complete substitution by elements other than Si and Al is allowed. Separate species are recognized in topologically distinctive compositional series in which different extra-framework cations are the most abundant in atomic proportions. To name these, the appropriate chemicalsymbol is attached by a hyphen to the series name as a suffix, except for the names harmotome, pollucite and wairakite in the phillipsite and analcime series. Differences in space-group symmetry and in order-disorder relationships in zeolites having the same topologically distinctive framework do not in general provide adequate grounds for recognition of separate species. Zeolite species are not to be distinguished solely on the ratio Si:Al except for heulandite (Si:Al < 4.0) and clinoptilolite (Si:Al ??? 4.0). Dehydration, partial hydration, and overhydration are not sufficient grounds for the recognition of separate species of zeolites. Use of the term 'ideal formula' should be avoided in referring to a simplified or averaged formula of a zeolite. newly recognized species in compositional series are as follows: brewsterite-Sr, -Ba, chabazite-Ca, -Na, -K, clinoptilolite-K, -Na, -Ca, dachiardite-Ca, -Na, erionite-Na, erionite-Na, -K, -Ca, faujasite-Na, -Ca, -Mg, ferrierite-Mg, -K, -Na, gmelinite-Na, -Ca, -K, heulandite-Ca, -Na, -K, -Sr, levyne-Ca, -Na, paulingite-K, -Ca, phillipsite-Na, -Ca, -K, and stilbite-Ca, -Na. Key references, type locality, origin of name, chemical data, IZA structure-type symbols, space-group symmetry, unit-cell dimensions, and comments on structure are listed for 13 compositional series, 82 accepted zeolite mineral species, and three of doubtful status. Herschelite, leonhardite, dvetlozarite, and wellsite are discredited as mineral species names. Obsolete and discredited names are listed.

2D Si island nucleation on the Si(111) surface at initial and late growth stages: On the role of step permeability in pyramidlike growth

NASA Astrophysics Data System (ADS)

Rogilo, D. I.; Fedina, L. I.; Kosolobov, S. S.; Ranguelov, B. S.; Latyshev, A. V.

2017-01-01

Initial and late stages of 2D Si island nucleation and growth (2DNG) on extra-large ( 100 μm) and medium size (1-10 μm) atomically flat Si(111)-(7×7) terraces bordered by step bunches have been studied by in situ REM at T =600-750 °С. At first, the layer-by-layer 2DNG takes place on whole terraces and 2D island concentration dependence on deposition rate R corresponds to critical nucleus size i =1. Continuous 2DNG triggers morphological instabilities: elongated pyramidlike waves and separate pyramids emerge on all terraces at T ≤720 °С and T =750 °С, respectively. Both instabilities arise due to the imbalance of uphill/downhill adatom currents related with large Ehrlich-Schwöbel (ES) barriers and permeability of straight [ 11 bar 2 ] -type step edges. However, the first one is initiated by dominant downhill adatom current to distant sinks: bunches, wave's step edges, and "vacancy" islands emerging on terraces due to 2D island coalescence. As a result, top layer size decreases to the critical terrace width λ where 2DNG takes place. From the analysis of λ ∝ R - χ / 2 scaling at T =650 °C, we have found that i increases from i =2 on a three-layer wave to i =6-8 on a six-layer wave. This authenticates the significance of downhill adatom sink to distant steps related to the step permeability. The second instability type at T >720 °C is related to the raising of uphill adatom current due to slightly larger ES barrier for step-up attachment comparing to the step-down one (EES- 0.9 eV [Phys. Rev. Lett. 111 (2013) 036105]). This leads to "second layer" 2D nucleation on top layers, which triggers the growth of separate pyramids. Because of small difference between ES barriers, net uphill/downhill adatom currents are nearly equivalent, and therefore layer coverage distributions of both instabilities display similar linear slopes.

The effects of layering in ferroelectric Si-doped HfO{sub 2} thin films

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

Lomenzo, Patrick D.; Nishida, Toshikazu, E-mail: nishida@ufl.edu; Takmeel, Qanit

2014-08-18

Atomic layer deposited Si-doped HfO{sub 2} thin films approximately 10 nm thick are deposited with various Si-dopant concentrations and distributions. The ferroelectric behavior of the HfO{sub 2} thin films are shown to be dependent on both the Si mol. % and the distribution of Si-dopants. Metal-ferroelectric-insulator-semiconductor capacitors are shown to exhibit a tunable remanent polarization through the adjustment of the Si-dopant distribution at a constant Si concentration. Inhomogeneous layering of Si-dopants within the thin films effectively lowers the remanent polarization. A pinched hysteresis loop is observed for higher Si-dopant concentrations and found to be dependent on the Si layering distribution.

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

PubMed

Okada, Naoya; Uchida, Noriyuki; Kanayama, Toshihiko

2016-02-28

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

A density functional study of silicon fullerene endohedral X@Si20F20 and exohedral X-Si20F20 (X=O2-, S2-, Se2-) complexes

NASA Astrophysics Data System (ADS)

Behzadi, Hadi; Esrafili, Mehdi D.; Manzetti, Sergio; Roonasi, Payman

2014-02-01

This study reports the structure and electronic properties of three stable endohedral X@Si20F20 and exohedral X-Si20F20 (X=O2-, S2-, Se2-) complexes. The study revealed that the endohedral complexes with S2- and Se2- result as energy minimum structures, with the guest anion located in the cage center. In the case of endohedral O2--complexes, the pattern is quite different whereas the O2- complexes dramatically deviated from the architecture of S2- and Se2-, by having O2- located toward one of silicon atoms in the cage. With respect to the exohedral form, the energy minimized structure is obtained by positioning the anion between two silicon atoms and forming two Si-X bonds. For both cases, the strength of the interactions is calculated to increase accordingly to the pattern: Se2-@Si20F20 (Se2--Si20F20)

Characterization of Atomic-Layer-Deposited (ALD) Al2O3-Passivated Sub-50-μm-thick Kerf-less Si Wafers by Controlled Spalling

NASA Astrophysics Data System (ADS)

Lee, Yong Hwan; Cha, Hamchorom; Choi, Sunho; Chang, Hyo Sik; Jang, Boyun; Oh, Jihun

2018-05-01

A systematic characterization of sub-50-μm-thick, kerf-less monocrystalline Si wafers fabricated by a controlled fracture method is presented. The spalling process introduces various defects on the Si surface, which result in high surface roughness levels, residual stress, and low effective minority carrier lifetimes. In addition, metals used to induce fracturing in Si diffuse in the Si at room temperature and degrade the effective minority carrier lifetime. Selective removal of these defected Si regions improves the residual stress and effective lifetimes of spalled Si wafers.

Laboratory Studies of Thermal Energy Charge Transfer of Silicon and Iron Ions in Astrophysical Plasmas

NASA Technical Reports Server (NTRS)

Kwong, Victor H. S.

1997-01-01

The laser ablation/ion storage facility at the UNLV Physics Department is dedicated to the study of atomic processes in low temperature plasmas. Our current program is directed to the study of charge transfer of multiply charged ions and neutrals that are of importance to astrophysics at energies less than 1 eV (about 10(exp 4) K). Specifically, we measure the charge transfer rate coefficient of ions such as N(2+), Si(3+), Si(3+), with helium and Fe(2+) with molecular and atomic hydrogen. All these ions are found in a variety of astrophysical plasmas. Their electron transfer reactions with neutral atoms can affect the ionization equilibrium of the plasma.

Clathrate compounds and method of manufacturing

DOEpatents

Nolas, George S [Tampa, FL; Witanachchi, Sarath [Tampa, FL; Mukherjee, Pritish [Tampa, FL

2009-05-19

The present invention comprises new materials, material structures, and processes of fabrication of such that may be used in technologies involving the conversion of light to electricity and/or heat to electricity, and in optoelectronics technologies. The present invention provide for the fabrication of a clathrate compound comprising a type II clathrate lattice with atoms of silicon and germanium as a main framework forming lattice spacings within the framework, wherein the clathrate lattice follows the general formula Si.sub.136-yGe.sub.y, where y indicates the number of Ge atoms present in the main framework and 136-y indicates the number of Si atoms present in the main framework, and wherein y>0.

Synthesis and some coordination chemistry of the PSnP pincer-type stannylene Sn(NCH2PtBu2)2C6H4, attempts to prepare the PSiP analogue, and the effect of the E atom on the molecular structures of E(NCH2PtBu2)2C6H4 (E = C, Si, Ge, Sn).

PubMed

Brugos, Javier; Cabeza, Javier A; García-Álvarez, Pablo; Pérez-Carreño, Enrique; Polo, Diego

2018-03-26

The non-donor-stabilized PSnP pincer-type stannylene Sn(NCH2PtBu2)2C6H4 (1) has been prepared by treating SnCl2 with Li2(NCH2PtBu2)2C6H4. All attempts to synthesize the analogous PSiP silylene by reduction of the (previously unknown) silanes SiCl2(NCH2PtBu2)2C6H4 (2), SiHCl(NCH2PtBu2)2C6H4 (3) and SiH(HMDS)(NCH2PtBu2)2C6H4 (4; HMDS = N(SiMe3)2) have been unsuccessful. The almost planar (excluding the tert-butyl groups) molecular structure of stannylene 1 (determined by X-ray crystallography) has been rationalized with the help of DFT calculations, which have shown that, in the series of diphosphanetetrylenes E(NCH2PtBu2)2C6H4 (E = C, Si, Ge, Sn), the most stable conformation of the compounds with E = Ge and Sn has both P atoms very close to the EN2C6H4 plane, near (interacting with) the E atom, whereas for the compounds with E = C and Si, both phosphane groups are located at one side of the EN2C6H4 plane and far away from the E atom. The size of the E atom and the strength of stabilizing donor-acceptor PE interactions (both increase on going down in group 14) are key factors in determining the molecular structures of these diphosphanetetrylenes. The syntheses of the chloridostannyl complexes [Rh{κ2Sn,P-SnCl(NCH2PtBu2)2C6H4}(η4-cod)] (5), [RuCl{κ2Sn,P-SnCl(NCH2PtBu2)2C6H4}(η6-cym)] (6) and [IrCl{κ2Sn,P-SnCl(NCH2PtBu2)2C6H4}(η5-C5Me5)] (7) have demonstrated the tendency of stannylene 1 to insert its Sn atom into M-Cl bonds of transition metal complexes and the preference of the resulting PSnP chloridostannyl group to act as a κ2Sn,P-chelating ligand, maintaining an uncoordinated phosphane fragment. X-ray diffraction data (of 6), 31P{1H} NMR data (of 5-7) and DFT calculations (on 6) are consistent with the existence of a weak PSn interaction involving the non-coordinated P atom of complexes 5-7, similar to that found in stannylene 1.

Targeting the Blind Spot of Polycationic Nanocarrier-Based siRNA Delivery

PubMed Central

Zheng, Mengyao; Pavan, Giovanni M.; Neeb, Manuel; Schaper, Andreas K.; Danani, Andrea; Klebe, Gerhard; Merkel, Olivia M.; Kissel, Thomas

2013-01-01

Polycationic nanocarriers attract increasing attention to the field of siRNA delivery. We investigated the self-assembly of siRNA vs pDNA with polycations, which are broadly used for nonviral gene and siRNA delivery. Although polyethyleneimine (PEI) was routinely adopted as siRNA carrier based on its efficacy in delivering pDNA, it has not been investigated yet why PEI efficiently delivers pDNA to cells but is controversially discussed in terms of efficacy for siRNA delivery. We are the first to investigate the self-assembly of PEI/siRNA vs PEI/pDNA and the steps of complexation and aggregation through different levels of hierarchy on the atomic and molecular scale with the novel synergistic use of molecular modeling, molecular dynamics simulation, isothermal titration calorimetry, and other characterization techniques. We are also the fist to elucidate atomic interactions, size, shape, stoichiometry, and association dynamics for polyplexes containing siRNA vs pDNA. Our investigation highlights differences in the hierarchical mechanism of formation of related polycation–siRNA and polycation–pDNA complexes. The results of fluorescence quenching assays indicated a biphasic behavior of siRNA binding with polycations where molecular reorganization of the siRNA within the polycations occurred at lower N/P ratios (nitrogen/phosphorus). Our results, for the first time, emphasize a biphasic behavior in siRNA complexation and the importance of low N/P ratios, which allow for excellent siRNA delivery efficiency. Our investigation highlights the formulation of siRNA complexes from a thermodynamic point of view and opens new perspectives to advance the rational design of new siRNA delivery systems. PMID:23036046

Electric field metrology for SI traceability: Systematic measurement uncertainties in electromagnetically induced transparency in atomic vapor

NASA Astrophysics Data System (ADS)

Holloway, Christopher L.; Simons, Matt T.; Gordon, Joshua A.; Dienstfrey, Andrew; Anderson, David A.; Raithel, Georg

2017-06-01

We investigate the relationship between the Rabi frequency (ΩRF, related to the applied electric field) and Autler-Townes (AT) splitting, when performing atom-based radio-frequency (RF) electric (E) field strength measurements using Rydberg states and electromagnetically induced transparency (EIT) in an atomic vapor. The AT splitting satisfies, under certain conditions, a well-defined linear relationship with the applied RF field amplitude. The EIT/AT-based E-field measurement approach derived from these principles is currently being investigated by several groups around the world as a means to develop a new SI-traceable RF E-field measurement technique. We establish conditions under which the measured AT-splitting is an approximately linear function of the RF electric field. A quantitative description of systematic deviations from the linear relationship is key to exploiting EIT/AT-based atomic-vapor spectroscopy for SI-traceable field measurement. We show that the linear relationship is valid and can be used to determine the E-field strength, with minimal error, as long as the EIT linewidth is small compared to the AT-splitting. We also discuss interesting aspects of the thermal dependence (i.e., hot- versus cold-atom) of this EIT-AT technique. An analysis of the transition from cold- to hot-atom EIT in a Doppler-mismatched cascade system reveals a significant change of the dependence of the EIT linewidth on the optical Rabi frequencies and of the AT-splitting on ΩRF.

Kinetic Control in the Cleavage of Unsymmetrical Disilanes.

PubMed

Hevesi, Làszlò; Dehon, Michael; Crutzen, Raphael; Lazarescu-Grigore, Adriana

1997-04-04

A series of 12 phenyl-substituted arylpentamethyldisilanes 1a-l have been synthesized in order to examine the regioselectivity of their nucleophilic Si,Si bond cleavage reactions under Still's conditions (MeLi/HMPA/0 degrees C). It has been found that the sensitivity of these reactions to the electronic effects of the substituents in the phenyl ring could be described by the Hammett-type equation log(k(A)/k(B)) = 0.4334 + 2.421(Sigmasigma); (correlation coefficient R = 0.983). The k(A)/k(B) ratio represents the relative rate of attack at silicon atom A (linked to the aryl ring) or at silicon atom B (away from the aryl ring) of the unsymmetrical disilanes. Thus, the present investigation shows that the earlier belief according to which the nucleophilic cleavage of unsymmetrical disilanes always produces the more stable silyl anionic species (thermodynamic control) should be abandoned, or at least seriously amended: kinetic factors appear to exert a primary influence on the regioselectivity of such reactions. Since the two major kinetic factors (i.e., electrophilic character of and steric hindrance at a given silicon atom) have opposite effects on the orientation of the reaction, it may happen that kinetic and thermodynamic control lead to the same result. For some of the unsymmetrical disilanes studied, the major reaction path was not the Si,Si bond cleavage; instead, Si-aryl bond breaking occurred, producing the corresponding aryl anions.

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

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

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

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

Ion-implanted Si-nanostructures buried in a SiO{sub 2} substrate studied with soft-x-ray spectroscopy

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

Williams, R.; Rubensson, J.E.; Eisebitt, S.

1997-04-01

In recent years silicon nanostructures have gained great interest because of their optical luminescence, which immediately suggests several applications, e.g., in optoelectronic devices. Nanostructures are also investigated because of the fundamental physics involved in the underlying luminescence mechanism, especially attention has been drawn to the influence of the reduced dimensions on the electronic structure. The forming of stable and well-defined nanostructured materials is one goal of cluster physics. For silicon nanostructures this goal has so far not been reached, but various indirect methods have been established, all having the problem of producing less well defined and/or unstable nanostructures. Ion implantationmore » and subsequent annealing is a promising new technique to overcome some of these difficulties. In this experiment the authors investigate the electronic structure of ion-implanted silicon nanoparticles buried in a stabilizing SiO{sub 2} substrate. Soft X-ray emission (SXE) spectroscopy features the appropriate information depth to investigate such buried structures. SXE spectra to a good approximation map the local partial density of occupied states (LPDOS) in broad band materials like Si. The use of monochromatized synchrotron radiation (MSR) allows for selective excitation of silicon atoms in different chemical environments. Thus, the emission from Si atom sites in the buried structure can be separated from contributions from the SiO{sub 2} substrate. In this preliminary study strong size dependent effects are found, and the electronic structure of the ion-implanted nanoparticles is shown to be qualitatively different from porous silicon. The results can be interpreted in terms of quantum confinement and chemical shifts due to neighboring oxygen atoms at the interface to SiO{sub 2}.« less

Nanoprecipitates and Their Strengthening Behavior in Al-Mg-Si Alloy During the Aging Process

NASA Astrophysics Data System (ADS)

Li, Hui; Liu, Wenqing

2017-04-01

The different nanoprecipitates formed in a 6061 aluminum alloy during aging at 453 K (180 °C), with or without 168 hours of pre-natural aging (NA), and the age-hardening response of the alloy were investigated by atom probe tomography (APT) and hardness testing. A hardness plateau developed between 2 and 8 hours in both the artificial aging (AA) and artificial aging with pre-natural aging (NAAA) samples. The hardness of NAAA samples was lower than that of AA samples when artificially aged for the same time. A 168-hour NA led to the formation of solute atom clusters in the matrix. The NA accelerated the precipitation kinetics of the following AA. The solute atom clusters gave the highest hardness increment per unit volume fraction. The β″ precipitates were dominant in the samples at the hardness plateau. The average normalized Mg:Si ratios of the solute atom clusters and GP zones were near 1. The average Mg:Si ratio of β″ precipitates increased from 1.3 to 1.5 upon aging for 2 hours. The microstructural evolution of samples with or without NA and its influence on the strengthening effects are discussed based on the experimental results.

Lithium effect on the electronic properties of porous silicon for energy storage applications: a DFT study.

PubMed

González, I; Sosa, A N; Trejo, A; Calvino, M; Miranda, A; Cruz-Irisson, M

2018-05-23

Theoretical studies on the effect of Li on the electronic properties of porous silicon are still scarce; these studies could help us in the development of Li-ion batteries of this material which overcomes some limitations that bulk silicon has. In this work, the effect of interstitial and surface Li on the electronic properties of porous Si is studied using the first-principles density functional theory approach and the generalised gradient approximation. The pores are modeled by removing columns of atoms of an otherwise perfect Si crystal, dangling bonds of all surfaces are passivated with H atoms, and then Li is inserted on interstitial positions on the pore wall and compared with the replacement of H atoms with Li. The results show that the interstitial Li creates effects similar to n-type doping where the Fermi level is shifted towards the conduction band with band crossings of the said level thus acquiring metallic characteristics. The surface Li introduces trap-like states in the electronic band structures which increase as the number of Li atom increases with a tendency to become metallic. These results could be important for the application of porous Si nanostructures in Li-ion batteries technology.

Different Topological Quantum States in Ternary Zintl compounds: BaCaX (X = Si, Ge, Sn and Pb)

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

Wang, Lin-Lin; Kaminski, Adam; Canfield, Paul C.

Topological quantum states require stringent combination of crystal symmetry and spin–orbit coupling (SOC) strength. Here in this paper, we report that the ternary Zintl compound series BaCaX (X = Si, Ge, Sn and Pb, Group IV) in the same crystal structure having eight valence electrons per formula unit can host two different topological quantum phases, controlled by atomic size and SOC strength. BaCaSi is a nodal-line semimetal (NLSM) with band inversion protected by mirror symmetry and hosts a strong topological insulator (TI) state when SOC is turned on, thus, a NLSM-TI phase. Moving to larger atomic sizes and heavier atoms,more » BaCaGe and BaCaSn are normal insulators (NIs); then, with the strongest SOC in BaCaPb, a different band inversion is induced, giving a strong TI phase without the need of NLSM. Thus, we also predict two types of topological transitions in a phase diagram for BaCaX: (1) NLSM-TI to NI, then to TI by tuning atomic size and SOC strength via alloying, and (2) NI or TI to NLSM-TI via pressure.« less

Different Topological Quantum States in Ternary Zintl compounds: BaCaX (X = Si, Ge, Sn and Pb)

DOE PAGES

Wang, Lin-Lin; Kaminski, Adam; Canfield, Paul C.; ...

2017-12-14

Topological quantum states require stringent combination of crystal symmetry and spin–orbit coupling (SOC) strength. Here in this paper, we report that the ternary Zintl compound series BaCaX (X = Si, Ge, Sn and Pb, Group IV) in the same crystal structure having eight valence electrons per formula unit can host two different topological quantum phases, controlled by atomic size and SOC strength. BaCaSi is a nodal-line semimetal (NLSM) with band inversion protected by mirror symmetry and hosts a strong topological insulator (TI) state when SOC is turned on, thus, a NLSM-TI phase. Moving to larger atomic sizes and heavier atoms,more » BaCaGe and BaCaSn are normal insulators (NIs); then, with the strongest SOC in BaCaPb, a different band inversion is induced, giving a strong TI phase without the need of NLSM. Thus, we also predict two types of topological transitions in a phase diagram for BaCaX: (1) NLSM-TI to NI, then to TI by tuning atomic size and SOC strength via alloying, and (2) NI or TI to NLSM-TI via pressure.« less

High-pressure phase transition in silicon carbide under shock loading using ultrafast x-ray diffraction

NASA Astrophysics Data System (ADS)

Tracy, S. J.; Smith, R. F.; Wicks, J. K.; Fratanduono, D. E.; Gleason, A. E.; Bolme, C.; Speziale, S.; Appel, K.; Prakapenka, V. B.; Fernandez Panella, A.; Lee, H. J.; MacKinnon, A.; Eggert, J.; Duffy, T. S.

2017-12-01

The behavior of silicon carbide (SiC) under shock loading was investigated through a series of time-resolved pump-probe x-ray diffraction (XRD) measurements. SiC is found at impact sites and has been put forward as a possible constituent in the proposed class of extra-solar planets known as carbon planets. Previous studies have used wave profile measurements to identify a phase transition under shock loading near 1 Mbar, but crystal structure information was not obtained. We have carried out an in situ XRD study of shock-compressed SiC using the Matter in Extreme Conditions instrument of the Linac Coherent Light Source. The femtosecond time resolution of the x-ray free electron laser allows for the determination of time-dependent atomic arrangements during shock loading and release. Two high-powered lasers were used to generate ablation-driven compression waves in the samples. Time scans were performed using the same drive conditions and nominally identical targets. For each shot in a scan, XRD data was collected at a different probe time after the shock had entered the SiC. Probe times extended up to 40 ns after release. Scans were carried out for peak pressures of 120 and 185 GPa. Our results demonstrate that SiC transforms directly from the ambient tetrahedrally-coordinated phase to the octahedral B1 structure on the nanosecond timescale of laser-drive experiments and reverts to the tetrahedrally coordinated ambient phase within nanoseconds of release. The data collected at 120 GPa exhibit diffraction peaks from both compressed ambient phase and transformed B1 phase, while the data at 185 GPa show a complete transformation to the B1 phase. Densities determined from XRD peaks are in agreement with an extrapolation of previous continuum data as well as theoretical predictions. Additionally, a high degree of texture was retained in both the high-pressure phase as well as on back transformation. Two-dimensional fits to the XRD data reveal details of the orientational relationships between the low- and high-pressure phases that can be interpreted to provide information about transformation pathways between tetrahedral and octahedral coordination structures. We acknowledge support for this work from SLAC National Accelerator Laboratory, Lawrence Livermore National Laboratory, and Los Alamos National Laboratory.

Molecular cascade Auger decays following Si KL23L23 Auger transitions in SiCl4

NASA Astrophysics Data System (ADS)

Suzuki, I. H.; Bandoh, Y.; Mochizuki, T.; Fukuzawa, H.; Tachibana, T.; Yamada, S.; Takanashi, T.; Ueda, K.; Tamenori, Y.; Nagaoka, S.

2016-08-01

Cascade Si LVV Auger electron spectra at the photoexcitation of the Si 1s electron in a SiCl4 molecule have been measured using an electron spectrometer combined with monochromatized undulator radiation. In the instance of the resonant excitation of the Si 1s electron into the vacant molecular orbital a peak with high yield is observed at about 106 eV, an energy considerably higher than the energies of the normal LVV Auger electron. This peak is presumed to originate from the participator decay from the state with two 2p holes and one excited electron into the state with one 2p hole and one valence hole. Following the normal KL23L23 Auger transition, the cascade spectrum shows several peak structures, e.g. 63 eV, 76 eV and 91 eV. The peak at 91 eV is probably assigned to the second step Auger decay into states having a 2p hole together with two valence holes. These findings are similar to experimental results of SiF4. The former two peaks (63 eV and 76 eV) are ascribed to Auger transitions of Si atomic ions produced through molecular ion dissociation after the first step cascade decays, although the peak heights of atomic ions are lower than those of SiF4.

Effect of surface morphology on friction of graphene on various substrates

NASA Astrophysics Data System (ADS)

Cho, Dae-Hyun; Wang, Lei; Kim, Jin-Seon; Lee, Gwan-Hyoung; Kim, Eok Su; Lee, Sunhee; Lee, Sang Yoon; Hone, James; Lee, Changgu

2013-03-01

The friction of graphene on various substrates, such as SiO2, h-BN, bulk-like graphene, and mica, was investigated to characterize the adhesion level between graphene and the underlying surface. The friction of graphene on SiO2 decreased with increasing thickness and converged around the penta-layers due to incomplete contact between the two surfaces. However, the friction of graphene on an atomically flat substrate, such as h-BN or bulk-like graphene, was low and comparable to that of bulk-like graphene. In contrast, the friction of graphene folded onto bulk-like graphene was indistinguishable from that of mono-layer graphene on SiO2 despite the ultra-smoothness of bulk-like graphene. The characterization of the graphene's roughness before and after folding showed that the corrugation of graphene induced by SiO2 morphology was preserved even after it was folded onto an atomically flat substrate. In addition, graphene deposited on mica, when folded, preserved the same corrugation level as before the folding event. Our friction measurements revealed that graphene, once exfoliated from the bulk crystal, tends to maintain its corrugation level even after it is folded onto an atomically flat substrate and that ultra-flatness in both graphene and the substrate is required to achieve the intimate contact necessary for strong adhesion.The friction of graphene on various substrates, such as SiO2, h-BN, bulk-like graphene, and mica, was investigated to characterize the adhesion level between graphene and the underlying surface. The friction of graphene on SiO2 decreased with increasing thickness and converged around the penta-layers due to incomplete contact between the two surfaces. However, the friction of graphene on an atomically flat substrate, such as h-BN or bulk-like graphene, was low and comparable to that of bulk-like graphene. In contrast, the friction of graphene folded onto bulk-like graphene was indistinguishable from that of mono-layer graphene on SiO2 despite the ultra-smoothness of bulk-like graphene. The characterization of the graphene's roughness before and after folding showed that the corrugation of graphene induced by SiO2 morphology was preserved even after it was folded onto an atomically flat substrate. In addition, graphene deposited on mica, when folded, preserved the same corrugation level as before the folding event. Our friction measurements revealed that graphene, once exfoliated from the bulk crystal, tends to maintain its corrugation level even after it is folded onto an atomically flat substrate and that ultra-flatness in both graphene and the substrate is required to achieve the intimate contact necessary for strong adhesion. Electronic supplementary information (ESI) available: Sample preparation method, identification of graphene thickness, AFM and FFM measurements. See DOI: 10.1039/c3nr34181j

Structures and stability of metal-doped Ge nM (n = 9, 10) clusters

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

Qin, Wei; Lu, Wen-Cai; Xia, Lin-Hua

The lowest-energy structures of neutral and cationic Ge nM (n = 9, 10; M = Si, Li, Mg, Al, Fe, Mn, Pb, Au, Ag, Yb, Pm and Dy) clusters were studied by genetic algorithm (GA) and first-principles calculations. The calculation results show that doping of the metal atoms and Si into Ge 9 and Ge 10 clusters is energetically favorable. Most of the metal-doped Ge cluster structures can be viewed as adding or substituting metal atom on the surface of the corresponding ground-state Ge n clusters. However, the neutral and cationic FeGe 9,10,MnGe 9,10 and Ge 10Al are cage-like withmore » the metal atom encapsulated inside. Such cage-like transition metal doped Ge n clusters are shown to have higher adsorption energy and thermal stability. Our calculation results suggest that Ge 9,10Fe and Ge 9Si would be used as building blocks in cluster-assembled nanomaterials because of their high stabilities.« less

MoS2 solid-lubricating film fabricated by atomic layer deposition on Si substrate

NASA Astrophysics Data System (ADS)

Huang, Yazhou; Liu, Lei; Lv, Jun; Yang, Junjie; Sha, Jingjie; Chen, Yunfei

2018-04-01

How to reduce friction for improving efficiency in the usage of energy is a constant challenge. Layered material like MoS2 has long been recognized as an effective surface lubricant. Due to low interfacial shear strengths, MoS2 is endowed with nominal frictional coefficient. In this work, MoS2 solid-lubricating film was directly grown by atomic layer deposition (ALD) on Si substrate using MoCl5 and H2S. Various methods were used to observe the grown MoS2 film. Moreover, nanotribological properties of the film were observed by an atomic force microscope (AFM). Results show that MoS2 film can effectively reduce the friction force by about 30-45% under different loads, indicating the huge application value of the film as a solid lubricant. Besides the interlayer-interfaces-sliding, the smaller capillary is another reason why the grown MoS2 film has smaller friction force than that of Si.

sp3-hybridized framework structure of group-14 elements discovered by genetic algorithm

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

Nguyen, Manh Cuong; Zhao, Xin; Wang, Cai-Zhuang

2014-05-01

Group-14 elements, including C, Si, Ge, and Sn, can form various stable and metastable structures. Finding new metastable structures of group-14 elements with desirable physical properties for new technological applications has attracted a lot of interest. Using a genetic algorithm, we discovered a new low-energy metastable distorted sp3-hybridized framework structure of the group-14 elements. It has P42/mnm symmetry with 12 atoms per unit cell. The void volume of this structure is as large as 139.7Å3 for Si P42/mnm, and it can be used for gas or metal-atom encapsulation. Band-structure calculations show that P42/mnm structures of Si and Ge are semiconductingmore » with energy band gaps close to the optimal values for optoelectronic or photovoltaic applications. With metal-atom encapsulation, the P42/mnm structure would also be a candidate for rattling-mediated superconducting or used as thermoelectric materials.« less

Structures and stability of metal-doped Ge nM (n = 9, 10) clusters

DOE PAGES

Qin, Wei; Lu, Wen-Cai; Xia, Lin-Hua; ...

2015-06-26

The lowest-energy structures of neutral and cationic Ge nM (n = 9, 10; M = Si, Li, Mg, Al, Fe, Mn, Pb, Au, Ag, Yb, Pm and Dy) clusters were studied by genetic algorithm (GA) and first-principles calculations. The calculation results show that doping of the metal atoms and Si into Ge 9 and Ge 10 clusters is energetically favorable. Most of the metal-doped Ge cluster structures can be viewed as adding or substituting metal atom on the surface of the corresponding ground-state Ge n clusters. However, the neutral and cationic FeGe 9,10,MnGe 9,10 and Ge 10Al are cage-like withmore » the metal atom encapsulated inside. Such cage-like transition metal doped Ge n clusters are shown to have higher adsorption energy and thermal stability. Our calculation results suggest that Ge 9,10Fe and Ge 9Si would be used as building blocks in cluster-assembled nanomaterials because of their high stabilities.« less

Effect of aluminum on the local structure of silicon in zeolites as studied by Si K edge X-ray absorption near-edge fine structure: spectra simulation with a non-muffin tin atomic background.

PubMed

Bugaev, Lusegen A; Bokhoven, Jeroen A van; Khrapko, Valerii V

2009-04-09

Experimental Si K edge X-ray absorption near-edge fine structure (XANES) of zeolite faujasite, mordenite, and beta are interpreted by means of the FEFF8 code, replacing the theoretical atomic background mu(0) by a background that was extracted from an experimental spectrum. To some extent, this diminished the effect of the inaccuracy introduced by the MT potential and accounted for the intrinsic loss of photoelectrons. The agreement of the theoretical and experimental spectra at energies above the white lines enabled us to identify structural distortion around silicon, which occurs with increasing aluminum content. The Si K edge XANES spectra are very sensitive to slight distortions in the silicon coordination. Placing an aluminum atom on a nearest neighboring T site causes a distortion in the silicon tetrahedron, shortening one of the silicon-oxygen bonds relative to the other three.

Formation routes and structural details of the CaF1 layer on Si(111) from high-resolution noncontact atomic force microscopy data

NASA Astrophysics Data System (ADS)

Rahe, Philipp; Smith, Emily F.; Wollschläger, Joachim; Moriarty, Philip J.

2018-03-01

We investigate the CaF1/Si (111 ) interface using a combination of high-resolution scanning tunneling and noncontact atomic force microscopy operated at cryogenic temperature as well as x-ray photoelectron spectroscopy. Submonolayer CaF1 films grown at substrate temperatures between 550 and 600 ∘C on Si (111 ) surfaces reveal the existence of two island types that are distinguished by their edge topology, nucleation position, measured height, and inner defect structure. Our data suggest a growth model where the two island types are the result of two reaction pathways during CaF1 interface formation. A key difference between these two pathways is identified to arise from the excess species during the growth process, which can be either fluorine or silicon. Structural details as a result of this difference are identified by means of high-resolution noncontact atomic force microscopy and add insights into the growth mode of this heteroepitaxial insulator-on-semiconductor system.

Structures and stability of metal-doped GenM (n = 9, 10) clusters

NASA Astrophysics Data System (ADS)

Qin, Wei; Lu, Wen-Cai; Xia, Lin-Hua; Zhao, Li-Zhen; Zang, Qing-Jun; Wang, C. Z.; Ho, K. M.

2015-06-01

The lowest-energy structures of neutral and cationic GenM (n = 9, 10; M = Si, Li, Mg, Al, Fe, Mn, Pb, Au, Ag, Yb, Pm and Dy) clusters were studied by genetic algorithm (GA) and first-principles calculations. The calculation results show that doping of the metal atoms and Si into Ge9 and Ge10 clusters is energetically favorable. Most of the metal-doped Ge cluster structures can be viewed as adding or substituting metal atom on the surface of the corresponding ground-state Gen clusters. However, the neutral and cationic FeGe9,10,MnGe9,10 and Ge10Al are cage-like with the metal atom encapsulated inside. Such cage-like transition metal doped Gen clusters are shown to have higher adsorption energy and thermal stability. Our calculation results suggest that Ge9,10Fe and Ge9Si would be used as building blocks in cluster-assembled nanomaterials because of their high stabilities.

Amorphous Ge quantum dots embedded in crystalline Si: ab initio results.

PubMed

Laubscher, M; Küfner, S; Kroll, P; Bechstedt, F

2015-10-14

We study amorphous Ge quantum dots embedded in a crystalline Si matrix through structure modeling and simulation using ab initio density functional theory including spin-orbit interaction and quasiparticle effects. Three models are generated by replacing a spherical region within diamond Si by Ge atoms and creating a disordered bond network with appropriate density inside the Ge quantum dot. After total-energy optimisations of the atomic geometry we compute the electronic and optical properties. We find three major effects: (i) the resulting nanostructures adopt a type-I heterostructure character; (ii) the lowest optical transitions occur only within the Ge quantum dots, and do not involve or cross the Ge-Si interface. (iii) for larger amorphous Ge quantum dots, with diameters of about 2.0 and 2.7 nm, absorption peaks appear in the mid-infrared spectral region. These are promising candidates for intense luminescence at photon energies below the gap energy of bulk Ge.

Electron-phonon coupling in graphene placed between magnetic Li and Si layers on cobalt

NASA Astrophysics Data System (ADS)

Usachov, Dmitry Yu.; Fedorov, Alexander V.; Vilkov, Oleg Yu.; Ogorodnikov, Ilya I.; Kuznetsov, Mikhail V.; Grüneis, Alexander; Laubschat, Clemens; Vyalikh, Denis V.

2018-02-01

Using angle-resolved photoemission spectroscopy (ARPES), we study the electronic structure and electron-phonon coupling in a Li-doped graphene monolayer decoupled from the Co(0001) substrate by intercalation of silicon. Based on the photoelectron diffraction measurements, we disclose the structural properties of the Si/Co interface. Our density functional theory calculations demonstrate that in the studied Li/graphene/Si/Co system the magnetism of Co substrate induces notable magnetic moments on Li and Si atoms. At the same time graphene remains almost nonmagnetic and clamped between two magnetically active atomic layers with antiparallel magnetizations. ARPES maps of the graphene Fermi surface reveal strong electron doping, which may lead to superconductivity mediated by electron-phonon coupling (EPC). Analysis of the spectral function of photoelectrons reveals apparent anisotropy of EPC in the k space. These properties make the studied system tempting for studying the relation between superconductivity and magnetism in two-dimensional materials.

Numerical investigation of metal-semiconductor-insulator-semiconductor passivated hole contacts based on atomic layer deposited AlO x

NASA Astrophysics Data System (ADS)

Ke, Cangming; Xin, Zheng; Ling, Zhi Peng; Aberle, Armin G.; Stangl, Rolf

2017-08-01

Excellent c-Si tunnel layer surface passivation has been obtained recently in our lab, using atomic layer deposited aluminium oxide (ALD AlO x ) in the tunnel layer regime of 0.9 to 1.5 nm, investigated to be applied for contact passivation. Using the correspondingly measured interface properties, this paper compares the theoretical collection efficiency of a conventional metal-semiconductor (MS) contact on diffused p+ Si to a metal-semiconductor-insulator-semiconductor (MSIS) contact on diffused p+ Si or on undoped n-type c-Si. The influences of (1) the tunnel layer passivation quality at the tunnel oxide interface (Q f and D it), (2) the tunnel layer thickness and the electron and hole tunnelling mass, (3) the tunnel oxide material, and (4) the semiconductor capping layer material properties are investigated numerically by evaluation of solar cell efficiency, open-circuit voltage, and fill factor.