Atomic-Level Sculpting of Crystalline Oxides: Toward Bulk Nanofabrication with Single Atomic Plane Precision

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

Jesse, Stephen; He, Qian; Lupini, Andrew R.

2015-10-19

We demonstrate atomic-level sculpting of 3D crystalline oxide nanostructures from metastable amorphous layer in a scanning transmission electron microscope (STEM). Strontium titanate nanostructures grow epitaxially from the crystalline substrate following the beam path. This method can be used for fabricating crystalline structures as small as 1-2 nm and the process can be observed in situ with atomic resolution. We further demonstrate fabrication of arbitrary shape structures via control of the position and scan speed of the electron beam. Combined with broad availability of the atomic resolved electron microscopy platforms, these observations suggest the feasibility of large scale implementation of bulkmore » atomic-level fabrication as a new enabling tool of nanoscience and technology, providing a bottom-up, atomic-level complement to 3D printing.« less

Atomic-Level Sculpting of Crystalline Oxides: Toward Bulk Nanofabrication with Single Atomic Plane Precision.

PubMed

Jesse, Stephen; He, Qian; Lupini, Andrew R; Leonard, Donovan N; Oxley, Mark P; Ovchinnikov, Oleg; Unocic, Raymond R; Tselev, Alexander; Fuentes-Cabrera, Miguel; Sumpter, Bobby G; Pennycook, Stephen J; Kalinin, Sergei V; Borisevich, Albina Y

2015-11-25

The atomic-level sculpting of 3D crystalline oxide nanostructures from metastable amorphous films in a scanning transmission electron microscope (STEM) is demonstrated. Strontium titanate nanostructures grow epitaxially from the crystalline substrate following the beam path. This method can be used for fabricating crystalline structures as small as 1-2 nm and the process can be observed in situ with atomic resolution. The fabrication of arbitrary shape structures via control of the position and scan speed of the electron beam is further demonstrated. Combined with broad availability of the atomic resolved electron microscopy platforms, these observations suggest the feasibility of large scale implementation of bulk atomic-level fabrication as a new enabling tool of nanoscience and technology, providing a bottom-up, atomic-level complement to 3D printing. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Selective Nanoscale Mass Transport across Atomically Thin Single Crystalline Graphene Membranes.

PubMed

Kidambi, Piran R; Boutilier, Michael S H; Wang, Luda; Jang, Doojoon; Kim, Jeehwan; Karnik, Rohit

2017-05-01

Atomically thin single crystals, without grain boundaries and associated defect clusters, represent ideal systems to study and understand intrinsic defects in materials, but probing them collectively over large area remains nontrivial. In this study, the authors probe nanoscale mass transport across large-area (≈0.2 cm 2 ) single-crystalline graphene membranes. A novel, polymer-free picture frame assisted technique, coupled with a stress-inducing nickel layer is used to transfer single crystalline graphene grown on silicon carbide substrates to flexible polycarbonate track etched supports with well-defined cylindrical ≈200 nm pores. Diffusion-driven flow shows selective transport of ≈0.66 nm hydrated K + and Cl - ions over ≈1 nm sized small molecules, indicating the presence of selective sub-nanometer to nanometer sized defects. This work presents a framework to test the barrier properties and intrinsic quality of atomically thin materials at the sub-nanometer to nanometer scale over technologically relevant large areas, and suggests the potential use of intrinsic defects in atomically thin materials for molecular separations or desalting. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Thermoelectric La-doped SrTiO3 epitaxial layers with single-crystal quality: from nano to micrometers

NASA Astrophysics Data System (ADS)

Apreutesei, Mihai; Debord, Régis; Bouras, Mohamed; Regreny, Philippe; Botella, Claude; Benamrouche, Aziz; Carretero-Genevrier, Adrian; Gazquez, Jaume; Grenet, Geneviève; Pailhès, Stéphane; Saint-Girons, Guillaume; Bachelet, Romain

2017-12-01

High-quality thermoelectric La0.2Sr0.8TiO3 (LSTO) films, with thicknesses ranging from 20 nm to 0.7 μm, have been epitaxially grown on SrTiO3(001) substrates by enhanced solid-source oxide molecular-beam epitaxy. All films are atomically flat (with rms roughness < 0.2 nm), with low mosaicity (<0.1°), and present very low electrical resistivity (<5 × 10-4 Ω cm at room temperature), one order of magnitude lower than standard commercial Nb-doped SrTiO3 single-crystalline substrate. The conservation of transport properties within this thickness range has been confirmed by thermoelectric measurements where Seebeck coefficients of approximately -60 μV/K have been recorded for all films. These LSTO films can be integrated on Si for non-volatile memory structures or opto-microelectronic devices, functioning as transparent conductors or thermoelectric elements.

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

MeV ion-induced movement of lattice disorder in single crystalline silicon

NASA Astrophysics Data System (ADS)

Sen, P.; Akhtar, J.; Russell, F. M.

2000-08-01

We provide experimental evidence for the transport of atomic disorder over large distances, in device grade single-crystalline silicon, following irradiation with 200 MeV silver ions. Pile-up of lattice defects or disorder is effected at predetermined locations, spatially separated from the irradiation site. These are revealed by STM scans with atomic resolution, of an intermediate region, spanning from irradiated to shadowed parts of the crystal surface. The experimental results are consistent with transport of disorder through breather-like intrinsic localised excitations.

Interfacial Structure and Chemistry of GaN on Ge(111)

NASA Astrophysics Data System (ADS)

Zhang, Siyuan; Zhang, Yucheng; Cui, Ying; Freysoldt, Christoph; Neugebauer, Jörg; Lieten, Ruben R.; Barnard, Jonathan S.; Humphreys, Colin J.

2013-12-01

The interface of GaN grown on Ge(111) by plasma-assisted molecular beam epitaxy is resolved by aberration corrected scanning transmission electron microscopy. A novel interfacial structure with a 5∶4 closely spaced atomic bilayer is observed that explains why the interface is flat, crystalline, and free of GeNx. Density functional theory based total energy calculations show that the interface bilayer contains Ge and Ga atoms, with no N atoms. The 5∶4 bilayer at the interface has a lower energy than a direct stacking of GaN on Ge(111) and enables the 5∶4 lattice-matching growth of GaN.

Thermally induced lamellar reorganization and thickening in spherical poly (L-lactic acid) crystalsome

NASA Astrophysics Data System (ADS)

Staub, Mark; Qi, Hao; Li, Christopher

Understanding fundamental aspects of spherical crystals is important for a variety of applications such as encapsulation and drug delivery. The curved nature of these crystals gives rise to differences in key crystallographic concepts such as grain boundaries and defect formation when compared to flat crystals. This curved crystallography is difficult to study experimentally, especially at the nanoscale. Our group has recently shown how an oil in water miniemulsion can be used to direct the crystallization of poly (L-lactic acid) (PLLA) at a curved liquid/liquid interface. This produces nanosized, polymer single-crystal-like capsules termed crystalsomes with increased stability and mechanical properties compared with non-crystalline counterparts. This system will serve as our model for examining spherical crystallography. In this work, combined wide angle X-ray diffraction, Atomic force microscopy, and differential scanning calorimetry is employed to examine how the curved interface effects crystal thickening and reorganization compared to flat PLLA crystals. The influence of degree of curvature on these processes is also studied by examining crystalsomes with differing diameters.

Atomically flat superconducting nanofilms: multiband properties and mean-field theory

NASA Astrophysics Data System (ADS)

Shanenko, A. A.; Aguiar, J. Albino; Vagov, A.; Croitoru, M. D.; Milošević, M. V.

2015-05-01

Recent progress in materials synthesis enabled fabrication of superconducting atomically flat single-crystalline metallic nanofilms with thicknesses down to a few monolayers. Interest in such nano-thin systems is attracted by the dimensional 3D-2D crossover in their coherent properties which occurs with decreasing the film thickness. The first fundamental aspect of this crossover is dictated by the Mermin-Wagner-Hohenberg theorem and concerns frustration of the long-range order due to superconductive fluctuations and the possibility to track its impact with an unprecedented level of control. The second important aspect is related to the Fabri-Pérot modes of the electronic motion strongly bound in the direction perpendicular to the nanofilm. The formation of such modes results in a pronounced multiband structure that changes with the nanofilm thickness and affects both the mean-field behavior and superconductive fluctuations. Though the subject is very rich in physics, it is scarcely investigated to date. The main obstacle is that there are no manageable models to study a complex magnetic response in this case. Full microscopic consideration is rather time consuming, if practicable at all, while the standard Ginzburg-Landau theory is not applicable. In the present work we review the main achievements in the subject to date, and construct and justify an efficient multiband mean-field formalism which allows for numerical and even analytical treatment of nano-thin superconductors in applied magnetic fields.

Thermoelectric La-doped SrTiO3 epitaxial layers with single-crystal quality: from nano to micrometers

PubMed Central

Apreutesei, Mihai; Debord, Régis; Bouras, Mohamed; Regreny, Philippe; Botella, Claude; Benamrouche, Aziz; Carretero-Genevrier, Adrian; Gazquez, Jaume; Grenet, Geneviève; Pailhès, Stéphane; Saint-Girons, Guillaume; Bachelet, Romain

2017-01-01

Abstract High-quality thermoelectric La0.2Sr0.8TiO3 (LSTO) films, with thicknesses ranging from 20 nm to 0.7 μm, have been epitaxially grown on SrTiO3(001) substrates by enhanced solid-source oxide molecular-beam epitaxy. All films are atomically flat (with rms roughness < 0.2 nm), with low mosaicity (<0.1°), and present very low electrical resistivity (<5 × 10−4 Ω cm at room temperature), one order of magnitude lower than standard commercial Nb-doped SrTiO3 single-crystalline substrate. The conservation of transport properties within this thickness range has been confirmed by thermoelectric measurements where Seebeck coefficients of approximately –60 μV/K have been recorded for all films. These LSTO films can be integrated on Si for non-volatile memory structures or opto-microelectronic devices, functioning as transparent conductors or thermoelectric elements. PMID:28740558

Thermoelectric La-doped SrTiO3 epitaxial layers with single-crystal quality: from nano to micrometers.

PubMed

Apreutesei, Mihai; Debord, Régis; Bouras, Mohamed; Regreny, Philippe; Botella, Claude; Benamrouche, Aziz; Carretero-Genevrier, Adrian; Gazquez, Jaume; Grenet, Geneviève; Pailhès, Stéphane; Saint-Girons, Guillaume; Bachelet, Romain

2017-01-01

High-quality thermoelectric La 0.2 Sr 0.8 TiO 3 (LSTO) films, with thicknesses ranging from 20 nm to 0.7 μm, have been epitaxially grown on SrTiO 3 (001) substrates by enhanced solid-source oxide molecular-beam epitaxy. All films are atomically flat (with rms roughness < 0.2 nm), with low mosaicity (<0.1°), and present very low electrical resistivity (<5 × 10 -4 Ω cm at room temperature), one order of magnitude lower than standard commercial Nb-doped SrTiO 3 single-crystalline substrate. The conservation of transport properties within this thickness range has been confirmed by thermoelectric measurements where Seebeck coefficients of approximately -60 μV/K have been recorded for all films. These LSTO films can be integrated on Si for non-volatile memory structures or opto-microelectronic devices, functioning as transparent conductors or thermoelectric elements.

Molecular Beam Epitaxy Growth of High Crystalline Quality LiNbO3

NASA Astrophysics Data System (ADS)

Tellekamp, M. Brooks; Shank, Joshua C.; Goorsky, Mark S.; Doolittle, W. Alan

2016-12-01

Lithium niobate is a multi-functional material with wide reaching applications in acoustics, optics, and electronics. Commercial applications for lithium niobate require high crystalline quality currently limited to bulk and ion sliced material. Thin film lithium niobate is an attractive option for a variety of integrated devices, but the research effort has been stagnant due to poor material quality. Both lattice matched and mismatched lithium niobate are grown by molecular beam epitaxy and studied to understand the role of substrate and temperature on nucleation conditions and material quality. Growth on sapphire produces partially coalesced columnar grains with atomically flat plateaus and no twin planes. A symmetric rocking curve shows a narrow linewidth with a full width at half-maximum (FWHM) of 8.6 arcsec (0.0024°), which is comparable to the 5.8 arcsec rocking curve FWHM of the substrate, while the film asymmetric rocking curve is 510 arcsec FWHM. These values indicate that the individual grains are relatively free of long-range disorder detectable by x-ray diffraction with minimal measurable tilt and twist and represents the highest structural quality epitaxial material grown on lattice mismatched sapphire without twin planes. Lithium niobate is also grown on lithium tantalate producing high quality coalesced material without twin planes and with a symmetric rocking curve of 193 arcsec, which is nearly equal to the substrate rocking curve of 194 arcsec. The surface morphology of lithium niobate on lithium tantalate is shown to be atomically flat by atomic force microscopy.

Silicon heterojunction solar cells with novel fluorinated n-type nanocrystalline silicon oxide emitters on p-type crystalline silicon

NASA Astrophysics Data System (ADS)

Dhar, Sukanta; Mandal, Sourav; Das, Gourab; Mukhopadhyay, Sumita; Pratim Ray, Partha; Banerjee, Chandan; Barua, Asok Kumar

2015-08-01

A novel fluorinated phosphorus doped silicon oxide based nanocrystalline material have been used to prepare heterojunction solar cells on flat p-type crystalline silicon (c-Si) Czochralski (CZ) wafers. The n-type nc-SiO:F:H material were deposited by radio frequency plasma enhanced chemical vapor deposition. Deposited films were characterized in detail by using atomic force microscopy (AFM), high resolution transmission electron microscopy (HRTEM), Raman, fourier transform infrared spectroscopy (FTIR) and optoelectronics properties have been studied using temperature dependent conductivity measurement, Ellipsometry, UV-vis spectrum analysis etc. It is observed that the cell fabricated with fluorinated silicon oxide emitter showing higher initial efficiency (η = 15.64%, Jsc = 32.10 mA/cm2, Voc = 0.630 V, FF = 0.77) for 1 cm2 cell area compare to conventional n-a-Si:H emitter (14.73%) on flat c-Si wafer. These results indicate that n type nc-SiO:F:H material is a promising candidate for heterojunction solar cell on p-type crystalline wafers. The high Jsc value is associated with excellent quantum efficiencies at short wavelengths (<500 nm).

Chemical and electrical passivation of Si(1 1 1) surfaces

NASA Astrophysics Data System (ADS)

Tian, Fangyuan; Yang, Dan; Opila, Robert L.; Teplyakov, Andrew V.

2012-01-01

This paper compares the physical and chemical properties of hydrogen-passivated Si(1 1 1) single crystalline surfaces prepared by two main chemical preparation procedures. The modified RCA cleaning is commonly used to prepare atomically flat stable surfaces that are easily identifiable spectroscopically and are the standard for chemical functionalization of silicon. On the other hand electronic properties of these surfaces are sometimes difficult to control. A much simpler silicon surface preparation procedure includes HF dipping for a short period of time. This procedure yields an atomically rough surface, whose chemical identity is not well-defined. However, the surfaces prepared by this approach often exhibit exceptionally attractive electronic properties as determined by long charge carrier lifetimes. This work utilizes infrared spectroscopy and X-ray photoelectron spectroscopy to investigate chemical modification of the surfaces prepared by these two different procedures with PCl5 (leading to surface chlorination) and with short- and long-alkyl-chain alkenes (1-decene and 1-octodecene, respectively) and follows the electronic properties of the starting surfaces produced by measuring charge-carrier lifetimes.

Electric field imaging of single atoms

PubMed Central

Shibata, Naoya; Seki, Takehito; Sánchez-Santolino, Gabriel; Findlay, Scott D.; Kohno, Yuji; Matsumoto, Takao; Ishikawa, Ryo; Ikuhara, Yuichi

2017-01-01

In scanning transmission electron microscopy (STEM), single atoms can be imaged by detecting electrons scattered through high angles using post-specimen, annular-type detectors. Recently, it has been shown that the atomic-scale electric field of both the positive atomic nuclei and the surrounding negative electrons within crystalline materials can be probed by atomic-resolution differential phase contrast STEM. Here we demonstrate the real-space imaging of the (projected) atomic electric field distribution inside single Au atoms, using sub-Å spatial resolution STEM combined with a high-speed segmented detector. We directly visualize that the electric field distribution (blurred by the sub-Å size electron probe) drastically changes within the single Au atom in a shape that relates to the spatial variation of total charge density within the atom. Atomic-resolution electric field mapping with single-atom sensitivity enables us to examine their detailed internal and boundary structures. PMID:28555629

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.

Preparation and single molecule structure of electroactive polysilane end-grafted on a crystalline silicon surface

NASA Astrophysics Data System (ADS)

Furukawa, Kazuaki; Ebata, Keisuke

2000-12-01

Electrically active polysilanes of poly(methylphenylsilane) (PMPS) and poly[bis(p-n-butylphenyl)silane] (PBPS), which are, respectively, known as a good hole transporting material and a near-ultraviolet electroluminescent material, are end-grafted directly on a crystalline silicon surface. The single polysilane molecules are clearly distinguished one from the other on the surface by means of atomic force microscopy observations. End-grafted single molecules of PMPS are observed as dots while end-grafted PBPS appear as worms extending for more than 100 nm on the crystalline silicon surface.

Single-crystalline monolayer and multilayer graphene nano switches

NASA Astrophysics Data System (ADS)

Li, Peng; Jing, Gaoshan; Zhang, Bo; Sando, Shota; Cui, Tianhong

2014-03-01

Growth of monolayer, bi-layer, and tri-layer single-crystalline graphene (SCG) using chemical vapor deposition method is reported. SCG's mechanical properties and single-crystalline nature were characterized and verified by atomic force microscope and Raman spectroscopy. Electro-mechanical switches based on mono- and bi-layer SCG were fabricated, and the superb properties of SCG enable the switches to operate at pull-in voltage as low as 1 V, and high switching speed about 100 ns. These devices exhibit lifetime without a breakdown of over 5000 cycles, far more durable than any other graphene nanoelectromechanical system switches reported.

Single-crystalline monolayer and multilayer graphene nano switches

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

Li, Peng; Cui, Tianhong, E-mail: tcui@me.umn.edu; Department of Mechanical Engineering, University of Minnesota, Minneapolis, Minnesota 55455

2014-03-17

Growth of monolayer, bi-layer, and tri-layer single-crystalline graphene (SCG) using chemical vapor deposition method is reported. SCG's mechanical properties and single-crystalline nature were characterized and verified by atomic force microscope and Raman spectroscopy. Electro-mechanical switches based on mono- and bi-layer SCG were fabricated, and the superb properties of SCG enable the switches to operate at pull-in voltage as low as 1 V, and high switching speed about 100 ns. These devices exhibit lifetime without a breakdown of over 5000 cycles, far more durable than any other graphene nanoelectromechanical system switches reported.

Preparation of atomically flat rutile TiO 2(001) surfaces for oxide film growth

DOE PAGES

Wang, Yang; Lee, Shinbuhm; Vilmercati, P.; ...

2016-01-01

The availability of low-index rutile TiO 2 single crystal substrates with atomically flat surfaces is essential for enabling epitaxialgrowth of rutile transition metal oxide films. The high surface energy of the rutile (001) surface often leads to surface faceting, which precludes the sputter and annealing treatment commonly used for the preparation of clean and atomically flat TiO 2(110) substrate surfaces. In this work, we reveal that stable and atomically flat rutile TiO 2(001) surfaces can be prepared with an atomically ordered reconstructedsurface already during a furnace annealing treatment in air. We tentatively ascribe this result to the decrease in surfacemore » energy associated with the surface reconstruction, which removes the driving force for faceting. Despite the narrow temperature window where this morphology can initially be formed, we demonstrate that it persists in homoepitaxialgrowth of TiO 2(001) thin films. The stabilization of surface reconstructions that prevent faceting of high-surface-energy crystal faces may offer a promising avenue towards the realization of a wider range of high quality epitaxial transition metal oxide heterostructures.« less

Single-crystalline graphene radio-frequency nanoswitches

NASA Astrophysics Data System (ADS)

Li, Peng; Cui, Tianhong

2015-07-01

Growth of monolayer single-crystalline graphene (SCG) using the low-pressure chemical vapor deposition method is reported. Graphene’s superb quality and single-crystalline nature were characterized and verified by Raman microscopy, atomic force microscopy, and carrier mobility measurement. Radio-frequency (RF) nanoelectromechanical switches based on coplanar waveguide double-clamped SCG membrane were achieved, and the superb properties of SCG enable the switches to operate at a pull-in voltage as low as 1 V, with switch time in the nanosecond regime. Owing to their single-crystalline nature, the switches’ lifetime (>5000 times) is much longer than that of polycrystalline graphene ones reported. The RF devices exhibit good isolation (-30 dB at 40 GHz (Ka band)), which can be further improved by SCG’s conductivity variation due to actuation voltage.

Single Crystalline Film of Hexagonal Boron Nitride Atomic Monolayer by Controlling Nucleation Seeds and Domains

PubMed Central

Wu, Qinke; Park, Ji-Hoon; Park, Sangwoo; Jung, Seong Jun; Suh, Hwansoo; Park, Noejung; Wongwiriyapan, Winadda; Lee, Sungjoo; Lee, Young Hee; Song, Young Jae

2015-01-01

A monolayer hexagonal boron nitride (h-BN) film with controllable domain morphology and domain size (varying from less than 1 μm to more than 100 μm) with uniform crystalline orientation was successfully synthesized by chemical vapor deposition (CVD). The key for this extremely large single crystalline domain size of a h-BN monolayer is a decrease in the density of nucleation seeds by increasing the hydrogen gas flow during the h-BN growth. Moreover, the well-defined shape of h-BN flakes can be selectively grown by controlling Cu-annealing time under argon atmosphere prior to h-BN growth, which provides the h-BN shape varies in triangular, trapezoidal, hexagonal and complex shapes. The uniform crystalline orientation of h-BN from different nucleation seeds can be easily confirmed by polarized optical microscopy (POM) with a liquid crystal coating. Furthermore, seamlessly merged h-BN flakes without structural domain boundaries were evidence by a selective hydrogen etching after a full coverage of a h-BN film was achieved. This seamless large-area and atomic monolayer of single crystalline h-BN film can offer as an ideal and practical template of graphene-based devices or alternative two-dimensional materials for industrial applications with scalability. PMID:26537788

Single Crystalline Film of Hexagonal Boron Nitride Atomic Monolayer by Controlling Nucleation Seeds and Domains

NASA Astrophysics Data System (ADS)

Wu, Qinke; Park, Ji-Hoon; Park, Sangwoo; Jung, Seong Jun; Suh, Hwansoo; Park, Noejung; Wongwiriyapan, Winadda; Lee, Sungjoo; Lee, Young Hee; Song, Young Jae

2015-11-01

A monolayer hexagonal boron nitride (h-BN) film with controllable domain morphology and domain size (varying from less than 1 μm to more than 100 μm) with uniform crystalline orientation was successfully synthesized by chemical vapor deposition (CVD). The key for this extremely large single crystalline domain size of a h-BN monolayer is a decrease in the density of nucleation seeds by increasing the hydrogen gas flow during the h-BN growth. Moreover, the well-defined shape of h-BN flakes can be selectively grown by controlling Cu-annealing time under argon atmosphere prior to h-BN growth, which provides the h-BN shape varies in triangular, trapezoidal, hexagonal and complex shapes. The uniform crystalline orientation of h-BN from different nucleation seeds can be easily confirmed by polarized optical microscopy (POM) with a liquid crystal coating. Furthermore, seamlessly merged h-BN flakes without structural domain boundaries were evidence by a selective hydrogen etching after a full coverage of a h-BN film was achieved. This seamless large-area and atomic monolayer of single crystalline h-BN film can offer as an ideal and practical template of graphene-based devices or alternative two-dimensional materials for industrial applications with scalability.

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.

Clustered atom-replaced structure in single-crystal-like metal oxide

NASA Astrophysics Data System (ADS)

Araki, Takeshi; Hayashi, Mariko; Ishii, Hirotaka; Yokoe, Daisaku; Yoshida, Ryuji; Kato, Takeharu; Nishijima, Gen; Matsumoto, Akiyoshi

2018-06-01

By means of metal organic deposition using trifluoroacetates (TFA-MOD), we replaced and localized two or more atoms in a single-crystalline structure having almost perfect orientation. Thus, we created a new functional structure, namely, clustered atom-replaced structure (CARS), having single-crystal-like metal oxide. We replaced metals in the oxide with Sm and Lu and localized them. Energy dispersive x-ray spectroscopy results, where the Sm signal increases with the Lu signal in the single-crystalline structure, confirm evidence of CARS. We also form other CARS with three additional metals, including Pr. The valence number of Pr might change from 3+ to approximately 4+, thereby reducing the Pr–Ba distance. We directly observed the structure by a high-angle annular dark-field image, which provided further evidence of CARS. The key to establishing CARS is an equilibrium chemical reaction and a combination of additional larger and smaller unit cells to matrix cells. We made a new functional metal oxide with CARS and expect to realize CARS in other metal oxide structures in the future by using the above-mentioned process.

Atomically Precise Growth of Catalytically Active Cobalt Sulfide on Flat Surfaces and within a Metal–Organic Framework via Atomic Layer Deposition

DOE PAGES

Peters, Aaron W.; Li, Zhanyong; Farha, Omar K.; ...

2015-08-04

Atomic layer deposition (ALD) has been employed as a new synthetic route to thin films of cobalt sulfide on silicon and fluorine-doped tin oxide platforms. The self-limiting nature of the stepwise synthesis is established through growth rate studies at different pulse times and temperatures. Additionally, characterization of the materials by X-ray diffraction and X-ray photoelectron spectroscopy indicates that the crystalline phase of these films has the composition Co 9S 8. The nodes of the metal–organic framework (MOF) NU-1000 were then selectively functionalized with cobalt sulfide via ALD in MOFs (AIM). Spectroscopic techniques confirm uniform deposition of cobalt sulfide throughout themore » crystallites, with no loss in crystallinity or porosity. The resulting material, CoS-AIM, is catalytically active for selective hydrogenation of m-nitrophenol to m-aminophenol, and outperforms the analogous oxide AIM material (CoO-AIM) as well as an amorphous CoS x reference material. Here, these results reveal AIM to be an effective method of incorporating high surface area and catalytically active cobalt sulfide in metal–organic frameworks.« less

Solar cell structure incorporating a novel single crystal silicon material

DOEpatents

Pankove, Jacques I.; Wu, Chung P.

1983-01-01

A novel hydrogen rich single crystal silicon material having a band gap energy greater than 1.1 eV can be fabricated by forming an amorphous region of graded crystallinity in a body of single crystalline silicon and thereafter contacting the region with atomic hydrogen followed by pulsed laser annealing at a sufficient power and for a sufficient duration to recrystallize the region into single crystal silicon without out-gassing the hydrogen. The new material can be used to fabricate semiconductor devices such as single crystal silicon solar cells with surface window regions having a greater band gap energy than that of single crystal silicon without hydrogen.

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

Method for forming single phase, single crystalline 2122 BCSCO superconductor thin films by liquid phase epitaxy

NASA Technical Reports Server (NTRS)

Pandey, Raghvendra K. (Inventor); Raina, Kanwal (Inventor); Solayappan, Narayanan (Inventor)

1994-01-01

A substantially single phase, single crystalline, highly epitaxial film of Bi.sub.2 CaSr.sub.2 Cu.sub.2 O.sub.8 superconductor which has a T.sub.c (zero resistance) of 83 K is provided on a lattice-matched substrate with no intergrowth. This film is produced by a Liquid Phase Epitaxy method which includes the steps of forming a dilute supercooled molten solution of a single phase superconducting mixture of oxides of Bi, Ca, Sr, and Cu having an atomic ratio of about 2:1:2:2 in a nonreactive flux such as KCl, introducing the substrate, e.g., NdGaO.sub.3, into the molten solution at 850.degree. C., cooling the solution from 850.degree. C. to 830.degree. C. to grow the film and rapidly cooling the substrate to room temperature to maintain the desired single phase, single crystalline film structure.

Generation and the role of dislocations in single-crystalline phase-change In 2 Se 3 nanowires under electrical pulses

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

Mafi, Elham; Tao, Xin; Zhu, Wenguang

2016-07-08

Using single crystalline In2Se3 nanowires as a platform, we have studied the RESET switching (from low to high electrical resistance) in this phase-change material under electric pulses. Particularly, we correlated the atomic-scale structural evolutions with local electrical resistance variations, by performing transmission electron microscopy and scanning Kelvin probe microscopy on the same nanowires. By coupling the experimental results with density functional theory calculations, we show that the immobile dislocations generated via vacancy condensations are responsible for the RESET switching and that the material maintains the single crystallinity during the process. This new mechanism is fundamentally different from the crystalline-amorphous transition,more » which is commonly understood as the underlying process for the RESET switching in similar phase-change materials.« less

Preparation and Loading Process of Single Crystalline Samples into a Gas Environmental Cell Holder for In Situ Atomic Resolution Scanning Transmission Electron Microscopic Observation.

PubMed

Straubinger, Rainer; Beyer, Andreas; Volz, Kerstin

2016-06-01

A reproducible way to transfer a single crystalline sample into a gas environmental cell holder for in situ transmission electron microscopic (TEM) analysis is shown in this study. As in situ holders have only single-tilt capability, it is necessary to prepare the sample precisely along a specific zone axis. This can be achieved by a very accurate focused ion beam lift-out preparation. We show a step-by-step procedure to prepare the sample and transfer it into the gas environmental cell. The sample material is a GaP/Ga(NAsP)/GaP multi-quantum well structure on Si. Scanning TEM observations prove that it is possible to achieve atomic resolution at very high temperatures in a nitrogen environment of 100,000 Pa.

Crystallinity of the epitaxial heterojunction of C60 on single crystal pentacene

NASA Astrophysics Data System (ADS)

Tsuruta, Ryohei; Mizuno, Yuta; Hosokai, Takuya; Koganezawa, Tomoyuki; Ishii, Hisao; Nakayama, Yasuo

2017-06-01

The structure of pn heterojunctions is an important subject in the field of organic semiconductor devices. In this work, the crystallinity of an epitaxial pn heterojunction of C60 on single crystal pentacene is investigated by non-contact mode atomic force microscopy and high-resolution grazing incidence x-ray diffraction. Analysis shows that the C60 molecules assemble into grains consisting of single crystallites on the pentacene single crystal surface. The in-plane mean crystallite size exceeds 0.1 μm, which is at least five time larger than the size of crystallites deposited onto polycrystalline pentacene thin films grown on SiO2. The results indicate that improvement in the crystal quality of the underlying molecular substrate leads to drastic promotion of the crystallinity at the organic semiconductor heterojunction.

Epitaxial layers of 2122 BCSCO superconductor thin films having single crystalline structure

NASA Technical Reports Server (NTRS)

Pandey, Raghvendra K. (Inventor); Raina, Kanwal K. (Inventor); Solayappan, Narayanan (Inventor)

1995-01-01

A substantially single phase, single crystalline, highly epitaxial film of Bi.sub.2 CaSr.sub.2 Cu.sub.2 O.sub.8 superconductor which has a T.sub.c (zero resistance) of 83K is provided on a lattice-matched substrate with no intergrowth. This film is produced by a Liquid Phase Epitaxy method which includes the steps of forming a dilute supercooled molten solution of a single phase superconducting mixture of oxides of Bi, Ca, Sr, and Cu having an atomic ratio of about 2:1:2:2 in a nonreactive flux such as KCl, introducing the substrate, e.g., NdGaO.sub.3, into the molten solution at 850.degree. C., cooling the solution from 850.degree. C. to 830.degree. C. to grow the film and rapidly cooling the substrate to room temperature to maintain the desired single phase, single crystalline film structure.

In-situ crystallization of GeTe\\GaSb phase change memory stacked films

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

Velea, A., E-mail: alin.velea@psi.ch; National Institute of Materials Physics, RO-077125 Magurele, Ilfov; Borca, C. N.

2014-12-21

Single and double layer phase change memory structures based on GeTe and GaSb thin films were deposited by pulsed laser deposition (PLD). Their crystallization behavior was studied using in-situ synchrotron techniques. Electrical resistance vs. temperature investigations, using the four points probe method, showed transition temperatures of 138 °C and 198 °C for GeTe and GaSb single films, respectively. It was found that after GeTe crystallization in the stacked films, Ga atoms from the GaSb layer diffused in the vacancies of the GeTe crystalline structure. Therefore, the crystallization temperature of the Sb-rich GaSb layer is decreased by more than 30 °C. Furthermore, at 210 °C,more » the antimony excess from GaSb films crystallizes as a secondary phase. At higher annealing temperatures, the crystalline Sb phase increased on the expense of GaSb crystalline phase which was reduced. Extended X-ray absorption fine structure (EXAFS) measurements at the Ga and Ge K-edges revealed changes in their local atomic environments as a function of the annealing temperature. Simulations unveil a tetrahedral configuration in the amorphous state and octahedral configuration in the crystalline state for Ge atoms, while Ga is four-fold coordinated in both as-deposited and annealed samples.« less

STM, SECPM, AFM and Electrochemistry on Single Crystalline Surfaces

PubMed Central

Wolfschmidt, Holger; Baier, Claudia; Gsell, Stefan; Fischer, Martin; Schreck, Matthias; Stimming, Ulrich

2010-01-01

Scanning probe microscopy (SPM) techniques have had a great impact on research fields of surface science and nanotechnology during the last decades. They are used to investigate surfaces with scanning ranges between several 100 μm down to atomic resolution. Depending on experimental conditions, and the interaction forces between probe and sample, different SPM techniques allow mapping of different surface properties. In this work, scanning tunneling microscopy (STM) in air and under electrochemical conditions (EC-STM), atomic force microscopy (AFM) in air and scanning electrochemical potential microscopy (SECPM) under electrochemical conditions, were used to study different single crystalline surfaces in electrochemistry. Especially SECPM offers potentially new insights into the solid-liquid interface by providing the possibility to image the potential distribution of the surface, with a resolution that is comparable to STM. In electrocatalysis, nanostructured catalysts supported on different electrode materials often show behavior different from their bulk electrodes. This was experimentally and theoretically shown for several combinations and recently on Pt on Au(111) towards fuel cell relevant reactions. For these investigations single crystals often provide accurate and well defined reference and support systems. We will show heteroepitaxially grown Ru, Ir and Rh single crystalline surface films and bulk Au single crystals with different orientations under electrochemical conditions. Image studies from all three different SPM methods will be presented and compared to electrochemical data obtained by cyclic voltammetry in acidic media. The quality of the single crystalline supports will be verified by the SPM images and the cyclic voltammograms. Furthermore, an outlook will be presented on how such supports can be used in electrocatalytic studies. PMID:28883327

Atomic Migration Induced Crystal Structure Transformation and Core-Centered Phase Transition in Single Crystal Ge2Sb2Te5 Nanowires.

PubMed

Lee, Jun-Young; Kim, Jeong-Hyeon; Jeon, Deok-Jin; Han, Jaehyun; Yeo, Jong-Souk

2016-10-12

A phase change nanowire holds a promise for nonvolatile memory applications, but its transition mechanism has remained unclear due to the analytical difficulties at atomic resolution. Here we obtain a deeper understanding on the phase transition of a single crystalline Ge 2 Sb 2 Te 5 nanowire (GST NW) using atomic scale imaging, diffraction, and chemical analysis. Our cross-sectional analysis has shown that the as-grown hexagonal close-packed structure of the single crystal GST NW transforms to a metastable face-centered cubic structure due to the atomic migration to the pre-existing vacancy layers in the hcp structure going through iterative electrical switching. We call this crystal structure transformation "metastabilization", which is also confirmed by the increase of set-resistance during the switching operation. For the set to reset transition between crystalline and amorphous phases, high-resolution imaging indicates that the longitudinal center of the nanowire mainly undergoes phase transition. According to the atomic scale analysis of the GST NW after repeated electrical switching, partial crystallites are distributed around the core-centered amorphous region of the nanowire where atomic migration is mainly induced, thus potentially leading to low power electrical switching. These results provide a novel understanding of phase change nanowires, and can be applied to enhance the design of nanowire phase change memory devices for improved electrical performance.

Prediction of large gap flat Chern band in a two-dimensional metal-organic framework

NASA Astrophysics Data System (ADS)

Su, Ninghai; Jiang, Wei; Wang, Zhengfei; Liu, Feng

2018-01-01

Systems with a flat Chern band have been extensively studied for their potential to realize high-temperature fractional quantum Hall states. To experimentally observe the quantum transport properties, a sizable topological gap is highly necessary. Here, taking advantage of the high tunability of two-dimensional (2D) metal-organic frameworks (MOFs), whose crystal structures can be easily tuned using different metal atoms and molecular ligands, we propose a design of a 2D MOF [Tl2(C6H4)3, Tl2Ph3] showing nontrivial topological states with an extremely large gap in both the nearly flat Chern band and the Dirac bands. By coordinating π-conjugated thallium ions and benzene rings, crystalline Tl2Ph3 can be formed with Tl and Ph constructing honeycomb and kagome lattices, respectively. The px,y orbitals of Tl on the honeycomb lattice form ideal pxy four-bands, through which a flat Chern band with a spin-orbit coupling (SOC) gap around 140 meV evolves below the Fermi level. This is the largest SOC gap among all the theoretically proposed organic topological insulators so far.

Single crystalline Ge(1-x)Mn(x) nanowires as building blocks for nanoelectronics.

PubMed

van der Meulen, Machteld I; Petkov, Nikolay; Morris, Michael A; Kazakova, Olga; Han, Xinhai; Wang, Kang L; Jacob, Ajey P; Holmes, Justin D

2009-01-01

Magnetically doped Si and Ge nanowires have potential application in future nanowire spin-based devices. Here, we report a supercritical fluid method for producing single crystalline Mn-doped Ge nanowires with a Mn-doping concentration of between 0.5-1.0 atomic % that display ferromagnetism above 300 K and a superior performance with respect to the hole mobility of around 340 cm(2)/Vs, demonstrating the potential of using these nanowires as building blocks for electronic devices.

Molecular Dynamics Simulations of Shear Induced Transformations in Nitromethane

NASA Astrophysics Data System (ADS)

Larentzos, James; Steele, Brad

2017-06-01

Recent experiments demonstrate that NM undergoes explosive chemical initiation under compressive shear stress. The atomistic dynamics of the shear response of single-crystalline and bi-crystalline nitromethane (NM) are simulated using molecular dynamics simulations under high pressure conditions to aid in interpreting these experiments. The atomic interactions are described using a recently re-optimized ReaxFF-lg potential trained specifically for NM under pressure. The simulations demonstrate that the NM crystal transforms into a disordered state upon sufficient application of shear stress; its maximum value, shear angle, and atomic-scale dynamics being highly dependent on crystallographic orientation of the applied shear. Shear simulations in bi-crystalline NM show more complex behavior resulting in the appearance of the disordered state at the grain boundary.

Molecular Dynamics Simulations of Shear Induced Transformations in Nitromethane

NASA Astrophysics Data System (ADS)

Larentzos, James; Steele, Brad

Recent experiments demonstrate that NM undergoes explosive chemical initiation under compressive shear stress. The atomistic dynamics of the shear response of single-crystalline and bi-crystalline nitromethane (NM) are simulated using molecular dynamics simulations under high pressure conditions to aid in interpreting these experiments. The atomic interactions are described using a recently re-optimized ReaxFF-lg potential trained specifically for NM under pressure. The simulations demonstrate that the NM crystal transforms into a disordered state upon sufficient application of shear stress; its maximum value, shear angle, and atomic-scale dynamics being highly dependent on crystallographic orientation of the applied shear. Shear simulations in bi-crystalline NM show more complex behavior resulting in the appearance of the disordered state at the grain boundary.

A Nanoindentation Study of the Plastic Deformation and Fracture Mechanisms in Single-Crystalline CaFe2As2

NASA Astrophysics Data System (ADS)

Frawley, Keara G.; Bakst, Ian; Sypek, John T.; Vijayan, Sriram; Weinberger, Christopher R.; Canfield, Paul C.; Aindow, Mark; Lee, Seok-Woo

2018-04-01

The plastic deformation and fracture mechanisms in single-crystalline CaFe2As2 has been studied using nanoindentation and density functional theory simulations. CaFe2As2 single crystals were grown in a Sn-flux, resulting in homogeneous and nearly defect-free crystals. Nanoindentation along the [001] direction produces strain bursts, radial cracking, and lateral cracking. Ideal cleavage simulations along the [001] and [100] directions using density functional theory calculations revealed that cleavage along the [001] direction requires a much lower stress than cleavage along the [100] direction. This strong anisotropy of cleavage strength implies that CaFe2As2 has an atomic-scale layered structure, which typically exhibits lateral cracking during nanoindentation. This special layered structure results from weak atomic bonding between the (001) Ca and Fe2As2 layers.

A Nanoindentation Study of the Plastic Deformation and Fracture Mechanisms in Single-Crystalline CaFe 2As 2

DOE PAGES

Frawley, Keara G.; Bakst, Ian; Sypek, John T.; ...

2018-04-10

In this paper, the plastic deformation and fracture mechanisms in single-crystalline CaFe 2As 2 has been studied using nanoindentation and density functional theory simulations. CaFe 2As 2 single crystals were grown in a Sn-flux, resulting in homogeneous and nearly defect-free crystals. Nanoindentation along the [001] direction produces strain bursts, radial cracking, and lateral cracking. Ideal cleavage simulations along the [001] and [100] directions using density functional theory calculations revealed that cleavage along the [001] direction requires a much lower stress than cleavage along the [100] direction. This strong anisotropy of cleavage strength implies that CaFe 2As 2 has an atomic-scalemore » layered structure, which typically exhibits lateral cracking during nanoindentation. This special layered structure results from weak atomic bonding between the (001) Ca and Fe 2As 2 layers.« less

A Nanoindentation Study of the Plastic Deformation and Fracture Mechanisms in Single-Crystalline CaFe 2As 2

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

Frawley, Keara G.; Bakst, Ian; Sypek, John T.

In this paper, the plastic deformation and fracture mechanisms in single-crystalline CaFe 2As 2 has been studied using nanoindentation and density functional theory simulations. CaFe 2As 2 single crystals were grown in a Sn-flux, resulting in homogeneous and nearly defect-free crystals. Nanoindentation along the [001] direction produces strain bursts, radial cracking, and lateral cracking. Ideal cleavage simulations along the [001] and [100] directions using density functional theory calculations revealed that cleavage along the [001] direction requires a much lower stress than cleavage along the [100] direction. This strong anisotropy of cleavage strength implies that CaFe 2As 2 has an atomic-scalemore » layered structure, which typically exhibits lateral cracking during nanoindentation. This special layered structure results from weak atomic bonding between the (001) Ca and Fe 2As 2 layers.« less

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

Hong, Seung Sae; Yu, Jung Ho; Lu, Di

Long-range order and phase transitions in two-dimensional (2D) systems—such as magnetism, superconductivity, and crystallinity—have been important research topics for decades. The issue of 2D crystalline order has reemerged recently, with the development of exfoliated atomic crystals. Understanding the dimensional limit of crystalline phases, with different types of bonding and synthetic techniques, is at the foundation of low-dimensional materials design. We study ultrathin membranes of SrTiO 3, an archetypal perovskite oxide with isotropic (3D) bonding. Atomically controlled membranes are released after synthesis by dissolving an underlying epitaxial layer. Although all unreleased films are initially single-crystalline, the SrTiO 3 membrane lattice collapsesmore » below a critical thickness (5 unit cells). This crossover from algebraic to exponential decay of the crystalline coherence length is analogous to the 2D topological Berezinskii-Kosterlitz-Thouless (BKT) transition. Finally, the transition is likely driven by chemical bond breaking at the 2D layer-3D bulk interface, defining an effective dimensional phase boundary for coherent crystalline lattices.« less

Positron annihilation lifetime and photoluminescence studies on single crystalline ZnO

NASA Astrophysics Data System (ADS)

Sarkar, A.; Chakrabarti, Mahuya; Ray, S. K.; Bhowmick, D.; Sanyal, D.

2011-04-01

The room temperature positron annihilation lifetime for single crystalline ZnO has been measured as 164 ± 1 ps. The single component lifetime value is very close to but higher than the theoretically predicted value of ~ 154 ps. Photoluminescence study (at 10 K) indicates the presence of hydrogen and other defects, mainly acceptor related, in the crystal. Defects related to a lower open volume than zinc vacancies, presumably a complex with two hydrogen atoms, are the major trapping sites in the sample. The bulk positron lifetime in ZnO is expected to be a little less than 164 ps.

Positron annihilation lifetime and photoluminescence studies on single crystalline ZnO.

PubMed

Sarkar, A; Chakrabarti, Mahuya; Ray, S K; Bhowmick, D; Sanyal, D

2011-04-20

The room temperature positron annihilation lifetime for single crystalline ZnO has been measured as 164 ± 1 ps. The single component lifetime value is very close to but higher than the theoretically predicted value of ~154 ps. Photoluminescence study (at 10 K) indicates the presence of hydrogen and other defects, mainly acceptor related, in the crystal. Defects related to a lower open volume than zinc vacancies, presumably a complex with two hydrogen atoms, are the major trapping sites in the sample. The bulk positron lifetime in ZnO is expected to be a little less than 164 ps.

CVD synthesis of large-area, highly crystalline MoSe2 atomic layers on diverse substrates and application to photodetectors.

PubMed

Xia, Jing; Huang, Xing; Liu, Ling-Zhi; Wang, Meng; Wang, Lei; Huang, Ben; Zhu, Dan-Dan; Li, Jun-Jie; Gu, Chang-Zhi; Meng, Xiang-Min

2014-08-07

Synthesis of large-area, atomically thin transition metal dichalcogenides (TMDs) on diverse substrates is of central importance for the large-scale fabrication of flexible devices and heterojunction-based devices. In this work, we successfully synthesized a large area of highly-crystalline MoSe2 atomic layers on SiO2/Si, mica and Si substrates using a simple chemical vapour deposition (CVD) method at atmospheric pressure. Atomic force microscopy (AFM) and Raman spectroscopy reveal that the as-grown ultrathin MoSe2 layers change from a single layer to a few layers. Photoluminescence (PL) spectroscopy demonstrates that while the multi-layer MoSe2 shows weak emission peaks, the monolayer has a much stronger emission peak at ∼ 1.56 eV, indicating the transition from an indirect to a direct bandgap. Transmission electron microscopy (TEM) analysis confirms the single-crystallinity of MoSe2 layers with a hexagonal structure. In addition, the photoresponse performance of photodetectors based on MoSe2 monolayer was studied for the first time. The devices exhibit a rapid response of ∼ 60 ms and a good photoresponsivity of ∼ 13 mA/W (using a 532 nm laser at an intensity of 1 mW mm(-2) and a bias of 10 V), suggesting that MoSe2 monolayer is a promising material for photodetection applications.

Two-dimensional limit of crystalline order in perovskite membrane films

PubMed Central

Hong, Seung Sae; Yu, Jung Ho; Lu, Di; Marshall, Ann F.; Hikita, Yasuyuki; Cui, Yi; Hwang, Harold Y.

2017-01-01

Long-range order and phase transitions in two-dimensional (2D) systems—such as magnetism, superconductivity, and crystallinity—have been important research topics for decades. The issue of 2D crystalline order has reemerged recently, with the development of exfoliated atomic crystals. Understanding the dimensional limit of crystalline phases, with different types of bonding and synthetic techniques, is at the foundation of low-dimensional materials design. We study ultrathin membranes of SrTiO3, an archetypal perovskite oxide with isotropic (3D) bonding. Atomically controlled membranes are released after synthesis by dissolving an underlying epitaxial layer. Although all unreleased films are initially single-crystalline, the SrTiO3 membrane lattice collapses below a critical thickness (5 unit cells). This crossover from algebraic to exponential decay of the crystalline coherence length is analogous to the 2D topological Berezinskii-Kosterlitz-Thouless (BKT) transition. The transition is likely driven by chemical bond breaking at the 2D layer-3D bulk interface, defining an effective dimensional phase boundary for coherent crystalline lattices. PMID:29167822

Two-dimensional limit of crystalline order in perovskite membrane films

DOE PAGES

Hong, Seung Sae; Yu, Jung Ho; Lu, Di; ...

2017-11-17

Long-range order and phase transitions in two-dimensional (2D) systems—such as magnetism, superconductivity, and crystallinity—have been important research topics for decades. The issue of 2D crystalline order has reemerged recently, with the development of exfoliated atomic crystals. Understanding the dimensional limit of crystalline phases, with different types of bonding and synthetic techniques, is at the foundation of low-dimensional materials design. We study ultrathin membranes of SrTiO 3, an archetypal perovskite oxide with isotropic (3D) bonding. Atomically controlled membranes are released after synthesis by dissolving an underlying epitaxial layer. Although all unreleased films are initially single-crystalline, the SrTiO 3 membrane lattice collapsesmore » below a critical thickness (5 unit cells). This crossover from algebraic to exponential decay of the crystalline coherence length is analogous to the 2D topological Berezinskii-Kosterlitz-Thouless (BKT) transition. Finally, the transition is likely driven by chemical bond breaking at the 2D layer-3D bulk interface, defining an effective dimensional phase boundary for coherent crystalline lattices.« less

The Introduction of Crystallographic Concepts Using Lap-Dissolve Slide Techniques.

ERIC Educational Resources Information Center

Bodner, George M.; And Others

1980-01-01

Describes a method using lap-dissolve slide techniques with two or more slide projectors focused on a single screen for presenting visual effects that show structural features in extended arrays of atoms, or ions involving up to several hundred atoms. Presents an outline of an introduction to the structures of crystalline solids. (CS)

Automatic software correction of residual aberrations in reconstructed HRTEM exit waves of crystalline samples

DOE PAGES

Ophus, Colin; Rasool, Haider I.; Linck, Martin; ...

2016-11-30

We develop an automatic and objective method to measure and correct residual aberrations in atomic-resolution HRTEM complex exit waves for crystalline samples aligned along a low-index zone axis. Our method uses the approximate rotational point symmetry of a column of atoms or single atom to iteratively calculate a best-fit numerical phase plate for this symmetry condition, and does not require information about the sample thickness or precise structure. We apply our method to two experimental focal series reconstructions, imaging a β-Si 3N 4 wedge with O and N doping, and a single-layer graphene grain boundary. We use peak and latticemore » fitting to evaluate the precision of the corrected exit waves. We also apply our method to the exit wave of a Si wedge retrieved by off-axis electron holography. In all cases, the software correction of the residual aberration function improves the accuracy of the measured exit waves.« less

Automatic software correction of residual aberrations in reconstructed HRTEM exit waves of crystalline samples

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

Ophus, Colin; Rasool, Haider I.; Linck, Martin

We develop an automatic and objective method to measure and correct residual aberrations in atomic-resolution HRTEM complex exit waves for crystalline samples aligned along a low-index zone axis. Our method uses the approximate rotational point symmetry of a column of atoms or single atom to iteratively calculate a best-fit numerical phase plate for this symmetry condition, and does not require information about the sample thickness or precise structure. We apply our method to two experimental focal series reconstructions, imaging a β-Si 3N 4 wedge with O and N doping, and a single-layer graphene grain boundary. We use peak and latticemore » fitting to evaluate the precision of the corrected exit waves. We also apply our method to the exit wave of a Si wedge retrieved by off-axis electron holography. In all cases, the software correction of the residual aberration function improves the accuracy of the measured exit waves.« less

Atomic-Ordering-Induced Quantum Phase Transition between Topological Crystalline Insulator and Z 2 Topological Insulator

NASA Astrophysics Data System (ADS)

Deng, Hui-Xiong; Song, Zhi-Gang; Li, Shu-Shen; Wei, Su-Huai; Luo, Jun-Wei

2018-05-01

Topological phase transition in a single material usually refers to transitions between a trivial band insulator and a topological Dirac phase, but the transition may also occur between different classes of topological Dirac phases. However, it is a fundamental challenge to realize quantum transition between Z2 nontrivial topological insulator (TI) and topological crystalline insulator (TCI) in one material because Z2 TI and TCI are hardly both co-exist in a single material due to their contradictory requirement on the number of band inversions. The Z2 TIs must have an odd number of band inversions over all the time-reversal invariant momenta, whereas, the newly discovered TCIs, as a distinct class of the topological Dirac materials protected by the underlying crystalline symmetry, owns an even number of band inversions. Here, take PbSnTe2 alloy as an example, we show that at proper alloy composition the atomic-ordering is an effective way to tune the symmetry of the alloy so that we can electrically switch between TCI phase and Z2 TI phase when the alloy is ordered from a random phase into a stable CuPt phase. Our results suggest that atomic-ordering provides a new platform to switch between different topological phases.

Synthesis of Single Crystalline ZnO Nanoparticles by Salt-Assisted Spray Pyrolysis

NASA Astrophysics Data System (ADS)

Panatarani, Camellia; Lenggoro, I. Wuled; Okuyama, Kikuo

2003-04-01

LiNO3 was used as a shield in the preparation of single crystalline ZnO particles by a spray pyrolysis process in order to prevent agglomeration and enhance the crystallinity of the ZnO. LiNO3 was added to a precursor solution of zinc acetate dihydrate prior to its atomization by means of an ultrasonic transducer. Agglomerate-free particles having a mean particle size of 26 nm were successfully obtained after washing the product. X-ray diffractometry, field-emission scanning electron micrograph and transmission electron micrograph data indicate that the size and morphology of ZnO were strongly influenced by the operating temperature used and the residence time of the particle in the reactor.

Czochralski growth of LaPd2Al2 single crystals

NASA Astrophysics Data System (ADS)

Doležal, P.; Rudajevová, A.; Vlášková, K.; Kriegner, D.; Václavová, K.; Prchal, J.; Javorský, P.

2017-10-01

The present study is focused on the preparation of single crystalline LaPd2Al2 by the Czochralski method. Differential scanning calorimetry (DSC) and energy dispersive X-ray spectroscopy (EDX) analyses reveal that LaPd2Al2 is an incongruently melting phase which causes difficulties for the preparation of single crystalline LaPd2Al2 by the Czochralski method. Therefore several non-stoichiometric polycrystalline samples were studied for its preparation. Finally the successful growth of LaPd2Al2 without foreign phases has been achieved by using a non-stoichiometric precursor with atomic composition 22:39:39 (La:Pd:Al). X-ray powder diffraction, EDX analysis and DSC were used for the characterisation. A single crystalline sample was separated from the ingot prepared by the Czochralski method using the non-stoichiometric precursor. The presented procedure for the preparation of pure single phase LaPd2Al2 could be modified for other incongruently melting phases.

Ultrathin and Atomically Flat Transition-Metal Oxide: Promising Building Blocks for Metal-Insulator Electronics.

PubMed

Cui, Qingsong; Sakhdari, Maryam; Chamlagain, Bhim; Chuang, Hsun-Jen; Liu, Yi; Cheng, Mark Ming-Cheng; Zhou, Zhixian; Chen, Pai-Yen

2016-12-21

We present a new and viable template-assisted thermal synthesis method for preparing amorphous ultrathin transition-metal oxides (TMOs) such as TiO 2 and Ta 2 O 5 , which are converted from crystalline two-dimensional (2D) transition-metal dichalcogenides (TMDs) down to a few atomic layers. X-ray photoelectron spectroscopy (XPS), atomic force microscopy (AFM), and scanning transmission electron microscopy (STEM) were used to characterize the chemical composition and bonding, surface morphology, and atomic structure of these ultrathin amorphous materials to validate the effectiveness of our synthesis approach. Furthermore, we have fabricated metal-insulator-metal (MIM) diodes using the TiO 2 and Ta 2 O 5 as ultrathin insulating layers with low potential barrier heights. Our MIM diodes show a clear transition from direct tunneling to Fowler-Nordheim tunneling, which was not observed in previously reported MIM diodes with TiO 2 or Ta 2 O 5 as the insulating layer. We attribute the improved performance of our MIM diodes to the excellent flatness and low pinhole/defect densities in our TMO insulting layers converted from 2D TMDs, which enable the low-threshold and controllable electron tunneling transport. We envision that it is possible to use the ultrathin TMOs converted from 2D TMDs as the insulating layer of a wide variety of metal-insulator and field-effect electronic devices for various applications ranging from microwave mixing, parametric conversion, infrared photodetection, emissive energy harvesting, to ultrafast electronic switching.

Structure and method for controlling band offset and alignment at a crystalline oxide-on-semiconductor interface

DOEpatents

McKee, Rodney A.; Walker, Frederick J.

2003-11-25

A crystalline oxide-on-semiconductor structure and a process for constructing the structure involves a substrate of silicon, germanium or a silicon-germanium alloy and an epitaxial thin film overlying the surface of the substrate wherein the thin film consists of a first epitaxial stratum of single atomic plane layers of an alkaline earth oxide designated generally as (AO).sub.n and a second stratum of single unit cell layers of an oxide material designated as (A'BO.sub.3).sub.m so that the multilayer film arranged upon the substrate surface is designated (AO).sub.n (A'BO.sub.3).sub.m wherein n is an integer repeat of single atomic plane layers of the alkaline earth oxide AO and m is an integer repeat of single unit cell layers of the A'BO.sub.3 oxide material. Within the multilayer film, the values of n and m have been selected to provide the structure with a desired electrical structure at the substrate/thin film interface that can be optimized to control band offset and alignment.

Quantum-dot-in-perovskite solids.

PubMed

Ning, Zhijun; Gong, Xiwen; Comin, Riccardo; Walters, Grant; Fan, Fengjia; Voznyy, Oleksandr; Yassitepe, Emre; Buin, Andrei; Hoogland, Sjoerd; Sargent, Edward H

2015-07-16

Heteroepitaxy-atomically aligned growth of a crystalline film atop a different crystalline substrate-is the basis of electrically driven lasers, multijunction solar cells, and blue-light-emitting diodes. Crystalline coherence is preserved even when atomic identity is modulated, a fact that is the critical enabler of quantum wells, wires, and dots. The interfacial quality achieved as a result of heteroepitaxial growth allows new combinations of materials with complementary properties, which enables the design and realization of functionalities that are not available in the single-phase constituents. Here we show that organohalide perovskites and preformed colloidal quantum dots, combined in the solution phase, produce epitaxially aligned 'dots-in-a-matrix' crystals. Using transmission electron microscopy and electron diffraction, we reveal heterocrystals as large as about 60 nanometres and containing at least 20 mutually aligned dots that inherit the crystalline orientation of the perovskite matrix. The heterocrystals exhibit remarkable optoelectronic properties that are traceable to their atom-scale crystalline coherence: photoelectrons and holes generated in the larger-bandgap perovskites are transferred with 80% efficiency to become excitons in the quantum dot nanocrystals, which exploit the excellent photocarrier diffusion of perovskites to produce bright-light emission from infrared-bandgap quantum-tuned materials. By combining the electrical transport properties of the perovskite matrix with the high radiative efficiency of the quantum dots, we engineer a new platform to advance solution-processed infrared optoelectronics.

Kinetically controlled fabrication of single-crystalline TiO 2 nanobrush architectures with high energy {001} facets

DOE PAGES

Fan, Lisha; Gao, Xiang; Lee, Dongkyu; ...

2017-03-01

Here, this study demonstrates that precise control of nonequilibrium growth conditions during pulsed laser deposition (PLD) can be exploited to produce single-crystalline anatase TiO 2 nanobrush architectures with large surface areas terminated with high energy {001} facets. The data indicate that the key to nanobrush formation is controlling the atomic surface transport processes to balance defect aggregation and surface-smoothing processes. High-resolution scanning transmission electron microscopy data reveal that defect-mediated aggregation is the key to TiO 2 nanobrush formation. The large concentration of defects present at the intersection of domain boundaries promotes aggregation of PLD growth species, resulting in the growthmore » of the single-crystalline nanobrush architecture. This study proposes a model for the relationship between defect creation and growth mode in nonequilibrium environments, which enables application of this growth method to novel nanostructure design in a broad range of materials.« less

Effects of vacancies on atom displacement threshold energy calculations through Molecular Dynamics Methods in BaTiO3

NASA Astrophysics Data System (ADS)

Gonzalez Lazo, Eduardo; Cruz Inclán, Carlos M.; Rodríguez Rodríguez, Arturo; Guzmán Martínez, Fernando; Abreu Alfonso, Yamiel; Piñera Hernández, Ibrahin; Leyva Fabelo, Antonio

2017-09-01

A primary approach for evaluating the influence of point defects like vacancies on atom displacement threshold energies values Td in BaTiO3 is attempted. For this purpose Molecular Dynamics Methods, MD, were applied based on previous Td calculations on an ideal tetragonal crystalline structure. It is an important issue in achieving more realistic simulations of radiation damage effects in BaTiO3 ceramic materials. It also involves irradiated samples under severe radiation damage effects due to high fluency expositions. In addition to the above mentioned atom displacement events supported by a single primary knock-on atom, PKA, a new mechanism was introduced. It corresponds to the simultaneous excitation of two close primary knock-on atoms in BaTiO3, which might take place under a high flux irradiation. Therefore, two different BaTiO3 Td MD calculation trials were accomplished. Firstly, single PKA excitations in a defective BaTiO3 tetragonal crystalline structure, consisting in a 2×2×2 BaTiO3 perovskite like super cell, were considered. It contains vacancies on Ba and O atomic positions under the requirements of electrical charge balance. Alternatively, double PKA excitations in a perfect BaTiO3 tetragonal unit cell were also simulated. On this basis, the corresponding primary knock-on atom (PKA) defect formation probability functions were calculated at principal crystal directions, and compared with the previous one we calculated and reported at an ideal BaTiO3 tetrahedral crystal structure. As a general result, a diminution of Td values arises in present calculations in comparison with those calculated for single PKA excitation in an ideal BaTiO3 crystal structure.

Temperature-modulated annealing of c-plane sapphire for long-range-ordered atomic steps

NASA Astrophysics Data System (ADS)

Yatsui, Takashi; Kuribara, Kazunori; Sekitani, Tsuyoshi; Someya, Takao; Yoshimoto, Mamoru

2016-03-01

High-quality single-crystalline sapphire is used to prepare various semiconductors because of its thermal stability. Here, we applied the tempering technique, which is well known in the production of chocolate, to prepare a sapphire substrate. Surprisingly, we successfully realised millimetre-range ordering of the atomic step of the sapphire substrate. We also obtained a sapphire atomic step with nanometre-scale uniformity in the terrace width and atomic-step height. Such sapphire substrates will find applications in the preparation of various semiconductors and devices.

Modulation-doped growth of mosaic graphene with single-crystalline p–n junctions for efficient photocurrent generation

PubMed Central

Yan, Kai; Wu, Di; Peng, Hailin; Jin, Li; Fu, Qiang; Bao, Xinhe; Liu, Zhongfan

2012-01-01

Device applications of graphene such as ultrafast transistors and photodetectors benefit from the combination of both high-quality p- and n-doped components prepared in a large-scale manner with spatial control and seamless connection. Here we develop a well-controlled chemical vapour deposition process for direct growth of mosaic graphene. Mosaic graphene is produced in large-area monolayers with spatially modulated, stable and uniform doping, and shows considerably high room temperature carrier mobility of ~5,000 cm2 V−1 s−1 in intrinsic portion and ~2,500 cm2 V−1 s−1 in nitrogen-doped portion. The unchanged crystalline registry during modulation doping indicates the single-crystalline nature of p–n junctions. Efficient hot carrier-assisted photocurrent was generated by laser excitation at the junction under ambient conditions. This study provides a facile avenue for large-scale synthesis of single-crystalline graphene p–n junctions, allowing for batch fabrication and integration of high-efficiency optoelectronic and electronic devices within the atomically thin film. PMID:23232410

Low-temperature atomic layer epitaxy of AlN ultrathin films by layer-by-layer, in-situ atomic layer annealing.

PubMed

Shih, Huan-Yu; Lee, Wei-Hao; Kao, Wei-Chung; Chuang, Yung-Chuan; Lin, Ray-Ming; Lin, Hsin-Chih; Shiojiri, Makoto; Chen, Miin-Jang

2017-01-03

Low-temperature epitaxial growth of AlN ultrathin films was realized by atomic layer deposition (ALD) together with the layer-by-layer, in-situ atomic layer annealing (ALA), instead of a high growth temperature which is needed in conventional epitaxial growth techniques. By applying the ALA with the Ar plasma treatment in each ALD cycle, the AlN thin film was converted dramatically from the amorphous phase to a single-crystalline epitaxial layer, at a low deposition temperature of 300 °C. The energy transferred from plasma not only provides the crystallization energy but also enhances the migration of adatoms and the removal of ligands, which significantly improve the crystallinity of the epitaxial layer. The X-ray diffraction reveals that the full width at half-maximum of the AlN (0002) rocking curve is only 144 arcsec in the AlN ultrathin epilayer with a thickness of only a few tens of nm. The high-resolution transmission electron microscopy also indicates the high-quality single-crystal hexagonal phase of the AlN epitaxial layer on the sapphire substrate. The result opens a window for further extension of the ALD applications from amorphous thin films to the high-quality low-temperature atomic layer epitaxy, which can be exploited in a variety of fields and applications in the near future.

Low-temperature atomic layer epitaxy of AlN ultrathin films by layer-by-layer, in-situ atomic layer annealing

PubMed Central

Shih, Huan-Yu; Lee, Wei-Hao; Kao, Wei-Chung; Chuang, Yung-Chuan; Lin, Ray-Ming; Lin, Hsin-Chih; Shiojiri, Makoto; Chen, Miin-Jang

2017-01-01

Low-temperature epitaxial growth of AlN ultrathin films was realized by atomic layer deposition (ALD) together with the layer-by-layer, in-situ atomic layer annealing (ALA), instead of a high growth temperature which is needed in conventional epitaxial growth techniques. By applying the ALA with the Ar plasma treatment in each ALD cycle, the AlN thin film was converted dramatically from the amorphous phase to a single-crystalline epitaxial layer, at a low deposition temperature of 300 °C. The energy transferred from plasma not only provides the crystallization energy but also enhances the migration of adatoms and the removal of ligands, which significantly improve the crystallinity of the epitaxial layer. The X-ray diffraction reveals that the full width at half-maximum of the AlN (0002) rocking curve is only 144 arcsec in the AlN ultrathin epilayer with a thickness of only a few tens of nm. The high-resolution transmission electron microscopy also indicates the high-quality single-crystal hexagonal phase of the AlN epitaxial layer on the sapphire substrate. The result opens a window for further extension of the ALD applications from amorphous thin films to the high-quality low-temperature atomic layer epitaxy, which can be exploited in a variety of fields and applications in the near future. PMID:28045075

Traceable atomic force microscopy of high-quality solvent-free crystals of [6,6]-phenyl-C61-butyric acid methyl ester

NASA Astrophysics Data System (ADS)

Lazzerini, Giovanni Mattia; Paternò, Giuseppe Maria; Tregnago, Giulia; Treat, Neil; Stingelin, Natalie; Yacoot, Andrew; Cacialli, Franco

2016-02-01

We report high-resolution, traceable atomic force microscopy measurements of high-quality, solvent-free single crystals of [6,6]-phenyl-C61-butyric acid methyl ester (PCBM). These were grown by drop-casting PCBM solutions onto the spectrosil substrates and by removing the residual solvent in a vacuum. A home-built atomic force microscope featuring a plane mirror differential optical interferometer, fiber-fed from a frequency-stabilized laser (emitting at 632.8 nm), was used to measure the crystals' height. The optical interferometer together with the stabilized laser provides traceability (via the laser wavelength) of the vertical measurements made with the atomic force microscope. We find that the crystals can conform to the surface topography, thanks to their height being significantly smaller compared to their lateral dimensions (namely, heights between about 50 nm and 140 nm, for the crystals analysed, vs. several tens of microns lateral dimensions). The vast majority of the crystals are flat, but an isolated, non-flat crystal provides insights into the growth mechanism and allows identification of "molecular terraces" whose height corresponds to one of the lattice constants of the single PCBM crystal (1.4 nm) as measured with X-ray diffraction.

Traceable atomic force microscopy of high-quality solvent-free crystals of [6,6]-phenyl-C{sub 61}-butyric acid methyl ester

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

Lazzerini, Giovanni Mattia; Yacoot, Andrew; Paternò, Giuseppe Maria

2016-02-01

We report high-resolution, traceable atomic force microscopy measurements of high-quality, solvent-free single crystals of [6,6]-phenyl-C61-butyric acid methyl ester (PCBM). These were grown by drop-casting PCBM solutions onto the spectrosil substrates and by removing the residual solvent in a vacuum. A home-built atomic force microscope featuring a plane mirror differential optical interferometer, fiber-fed from a frequency-stabilized laser (emitting at 632.8 nm), was used to measure the crystals' height. The optical interferometer together with the stabilized laser provides traceability (via the laser wavelength) of the vertical measurements made with the atomic force microscope. We find that the crystals can conform to the surfacemore » topography, thanks to their height being significantly smaller compared to their lateral dimensions (namely, heights between about 50 nm and 140 nm, for the crystals analysed, vs. several tens of microns lateral dimensions). The vast majority of the crystals are flat, but an isolated, non-flat crystal provides insights into the growth mechanism and allows identification of “molecular terraces” whose height corresponds to one of the lattice constants of the single PCBM crystal (1.4 nm) as measured with X-ray diffraction.« less

Atomically Defined Templates for Epitaxial Growth of Complex Oxide Thin Films

PubMed Central

Dral, A. Petra; Dubbink, David; Nijland, Maarten; ten Elshof, Johan E.; Rijnders, Guus; Koster, Gertjan

2014-01-01

Atomically defined substrate surfaces are prerequisite for the epitaxial growth of complex oxide thin films. In this protocol, two approaches to obtain such surfaces are described. The first approach is the preparation of single terminated perovskite SrTiO3 (001) and DyScO3 (110) substrates. Wet etching was used to selectively remove one of the two possible surface terminations, while an annealing step was used to increase the smoothness of the surface. The resulting single terminated surfaces allow for the heteroepitaxial growth of perovskite oxide thin films with high crystalline quality and well-defined interfaces between substrate and film. In the second approach, seed layers for epitaxial film growth on arbitrary substrates were created by Langmuir-Blodgett (LB) deposition of nanosheets. As model system Ca2Nb3O10- nanosheets were used, prepared by delamination of their layered parent compound HCa2Nb3O10. A key advantage of creating seed layers with nanosheets is that relatively expensive and size-limited single crystalline substrates can be replaced by virtually any substrate material. PMID:25549000

Metalorganic chemical vapor deposition growth of InAs/GaSb type II superlattices with controllable AsxSb1-x interfaces

PubMed Central

2012-01-01

InAs/GaSb type II superlattices were grown on (100) GaSb substrates by metalorganic chemical vapor deposition (MOCVD). A plane of mixed As and Sb atoms connecting the InAs and GaSb layers was introduced to compensate the tensile strain created by the InAs layer in the SL. Characterizations of the samples by atomic force microscopy and high-resolution X-ray diffraction demonstrate flat surface morphology and good crystalline quality. The lattice mismatch of approximately 0.18% between the SL and GaSb substrate is small compared to the MOCVD-grown supperlattice samples reported to date in the literature. Considerable optical absorption in 2- to 8-μm infrared region has been realized. PACS: 78.67.Pt; 81.15.Gh; 63.22.Np; 81.05.Ea PMID:22373387

Mechanical properties and structure evolution of single-crystalline silicon irradiated by 1 MeV Au+ and Cu+ ions

NASA Astrophysics Data System (ADS)

Liang, Wei; Zhu, Fei; Ling, Yunhan; Liu, Kezhao; Hu, Yin; Pan, Qifa; Chen, Limin; Zhang, Zhengjun

2018-05-01

Mechanical and structural evolutions of single-crystalline silicon irradiated by a series of doses 1 MeV Au+ ions and Cu+ ions are characterized by Surface laser-acoustic wave spectroscopy by (LA wave), Rutherford backscattering spectrometry and channeling (RBS/C) and transmission electron microscopy (TEM). The behavior of implanted Au+ and Cu+ ions was also simulated by using Stopping and range of ions in matter (SRIM) software package, respectively. It is demonstrated that LA wave and RBS could be applied for accurate evaluation of the TEM observed amorphous layer's thickness. The modified mechanical properties depend on the species and the dose of implantation. For 1 MeV Au+ ions, the threshold dose of completely amorphous is 5 × 1014 atoms/cm2, while the one for Cu+ ions is 5 × 1015 atoms/cm2. Upon completely amorphous, the young's modulus and layer density decreased significantly while saturated with the dose increasing sequentially.

Nanometer-scale modification and welding of silicon and metallic nanowires with a high-intensity electron beam.

PubMed

Xu, Shengyong; Tian, Mingliang; Wang, Jinguo; Xu, Jian; Redwing, Joan M; Chan, Moses H W

2005-12-01

We demonstrate that a high-intensity electron beam can be applied to create holes, gaps, and other patterns of atomic and nanometer dimensions on a single nanowire, to weld individual nanowires to form metal-metal or metal-semiconductor junctions, and to remove the oxide shell from a crystalline nanowire. In single-crystalline Si nanowires, the beam induces instant local vaporization and local amorphization. In metallic Au, Ag, Cu, and Sn nanowires, the beam induces rapid local surface melting and enhanced surface diffusion, in addition to local vaporization. These studies open up a novel approach for patterning and connecting nanomaterials in devices and circuits at the nanometer scale.

Nanometer Scale Confined Growth of Single-Crystalline Gold Nanowires via Photocatalytic Reduction.

PubMed

Lee, Seonhee; Bae, Changdeuck; Shin, Hyunjung

2018-06-20

Single-crystalline gold nanowires (Au NWs) are directly synthesized by the photocatalytic reduction of an aqueous HAuCl 4 solution inside high-aspect-ratio TiO 2 nanotubes (NTs). Crystalline TiO 2 (anatase) NTs are prepared by the template-assisted atomic layer deposition technique with a subsequent annealing. Under the irradiation of ultraviolet light, photoexcited electrons are formed on the surfaces of TiO 2 NTs and could reduce Au ions to create nuclei without using any surfactant, reducing agent, and/or seed. Once nucleation occurred, high-aspect-ratio Au NWs are grown inside the TiO 2 NTs in a diffusion-controlled manner. As the solution pH increased, the nucleation/growth rate decreased and twin-free (or not observed), single-crystalline Au NWs are formed. At a pH above 6, the nucleation/growth rates increased and Au nanoparticles are observed both inside and outside of the TiO 2 NTs. The confined nanoscale geometries of the interior of the TiO 2 NTs are found to play a key role in the controlled diffusion of Au species and in determining the crystal morphology of the resulting Au NWs.

Chiral Asymmetric Structures in Aspartic Acid and Valine Crystals Assessed by Atomic Force Microscopy.

PubMed

Teschke, Omar; Soares, David Mendez

2016-03-29

Structures of crystallized deposits formed by the molecular self-assembly of aspartic acid and valine on silicon substrates were imaged by atomic force microscopy. Images of d- and l-aspartic acid crystal surfaces showing extended molecularly flat sheets or regions separated by single molecule thick steps are presented. Distinct orientation surfaces were imaged, which, combined with the single molecule step size, defines the geometry of the crystal. However, single molecule step growth also reveals the crystal chirality, i.e., growth orientations. The imaged ordered lattice of aspartic acid (asp) and valine (val) mostly revealed periodicities corresponding to bulk terminations, but a previously unreported molecular hexagonal lattice configuration was observed for both l-asp and l-val but not for d-asp or d-val. Atomic force microscopy can then be used to identify the different chiral forms of aspartic acid and valine crystals.

Comparative Study of the Binding of Concanavalin A to Self-Assembled Monolayers Containing a Thiolated α-Mannoside on Flat Gold and on Nanoporous Gold

PubMed Central

Pandey, Binod; Tan, Yih Horng; Fujikawa, Kohki; Demchenko, Alexei V.

2013-01-01

We have prepared SAMs containing 8-mercaptooctyl α-D-mannopyranoside, either as a single component or in mixed SAMs with n-octanethiol on flat gold surfaces and on nanoporous gold. Electrochemical impedance spectroscopy showed that the mixed SAMs on flat gold surfaces showed the highest Con A binding near 1:9 solution molar ratio of thiolatedα-mannoside to n-octanethiol whereas those on NPG showed the highest response at 1:19 solution molar ratio of thiolated α-mannoside to n-octanethiol. Atomic force microscopy was employed to image the monolayers, and also to image the bound Con A protein. PMID:23519474

In situ atomic scale mechanical microscopy discovering the atomistic mechanisms of plasticity in nano-single crystals and grain rotation in polycrystalline metals.

PubMed

Han, Xiaodong; Wang, Lihua; Yue, Yonghai; Zhang, Ze

2015-04-01

In this review, we briefly introduce our in situ atomic-scale mechanical experimental technique (ASMET) for transmission electron microscopy (TEM), which can observe the atomic-scale deformation dynamics of materials. This in situ mechanical testing technique allows the deformation of TEM samples through a simultaneous double-tilt function, making atomic-scale mechanical microscopy feasible. This methodology is generally applicable to thin films, nanowires (NWs), tubes and regular TEM samples to allow investigation of the dynamics of mechanically stressed samples at the atomic scale. We show several examples of this technique applied to Pt and Cu single/polycrystalline specimens. The in situ atomic-scale observation revealed that when the feature size of these materials approaches the nano-scale, they often exhibit "unusual" deformation behaviours compared to their bulk counterparts. For example, in Cu single-crystalline NWs, the elastic-plastic transition is size-dependent. An ultra-large elastic strain of 7.2%, which approaches the theoretical elasticity limit, can be achieved as the diameter of the NWs decreases to ∼6 nm. The crossover plasticity transition from full dislocations to partial dislocations and twins was also discovered as the diameter of the single-crystalline Cu NWs decreased. For Pt nanocrystals (NC), the long-standing uncertainties of atomic-scale plastic deformation mechanisms in NC materials (grain size G less than 15 nm) were clarified. For larger grains with G<∼10 nm, we frequently observed movements and interactions of cross-grain full dislocations. For G between 6 and 10 nm, stacking faults resulting from partial dislocations become more frequent. For G<∼6 nm, the plasticity mechanism transforms from a mode of cross-grain dislocation to a collective grain rotation mechanism. This grain rotation process is mediated by grain boundary (GB) dislocations with the assistance of GB diffusion and shuffling. These in situ atomic-scale images provide a direct demonstration that grain rotation, through the evolution of the misorientation angle between neighbouring grains, can be quantitatively assessed by the dislocation content within the grain boundaries. In combination with the revolutionary Cs-corrected sub-angstrom imaging technologies developed by Urban et al., the opportunities for experimental mechanics at the atomic scale are emerging. Copyright © 2014 The Authors. Published by Elsevier B.V. All rights reserved.

Start-to-end simulation of single-particle imaging using ultra-short pulses at the European X-ray Free-Electron Laser

DOE PAGES

Fortmann-Grote, Carsten; Buzmakov, Alexey; Jurek, Zoltan; ...

2017-09-01

Single-particle imaging with X-ray free-electron lasers (XFELs) has the potential to provide structural information at atomic resolution for non-crystalline biomolecules. This potential exists because ultra-short intense pulses can produce interpretable diffraction data notwithstanding radiation damage. This paper explores the impact of pulse duration on the interpretability of diffraction data using comprehensive and realistic simulations of an imaging experiment at the European X-ray Free-Electron Laser. In conclusion, it is found that the optimal pulse duration for molecules with a few thousand atoms at 5 keV lies between 3 and 9 fs.

Start-to-end simulation of single-particle imaging using ultra-short pulses at the European X-ray Free-Electron Laser

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

Fortmann-Grote, Carsten; Buzmakov, Alexey; Jurek, Zoltan

Single-particle imaging with X-ray free-electron lasers (XFELs) has the potential to provide structural information at atomic resolution for non-crystalline biomolecules. This potential exists because ultra-short intense pulses can produce interpretable diffraction data notwithstanding radiation damage. This paper explores the impact of pulse duration on the interpretability of diffraction data using comprehensive and realistic simulations of an imaging experiment at the European X-ray Free-Electron Laser. In conclusion, it is found that the optimal pulse duration for molecules with a few thousand atoms at 5 keV lies between 3 and 9 fs.

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

Eaton, Craig; Brahlek, Matthew; Engel-Herbert, Roman, E-mail: rue2@psu.edu

The authors report the growth of stoichiometric SrVO{sub 3} thin films on (LaAlO{sub 3}){sub 0.3}(Sr{sub 2}AlTaO{sub 6}){sub 0.7} (001) substrates using hybrid molecular beam epitaxy. This growth approach employs a conventional effusion cell to supply elemental A-site Sr and the metalorganic precursor vanadium oxytriisopropoxide (VTIP) to supply vanadium. Oxygen is supplied in its molecular form through a gas inlet. An optimal VTIP:Sr flux ratio has been identified using reflection high-energy electron-diffraction, x-ray diffraction, atomic force microscopy, and scanning transmission electron microscopy, demonstrating stoichiometric SrVO{sub 3} films with atomically flat surface morphology. Away from the optimal VTIP:Sr flux, characteristic changes inmore » the crystalline structure and surface morphology of the films were found, enabling identification of the type of nonstoichiometry. For optimal VTIP:Sr flux ratios, high quality SrVO{sub 3} thin films were obtained with smallest deviation of the lattice parameter from the ideal value and with atomically smooth surfaces, indicative of the good cation stoichiometry achieved by this growth technique.« less

Configuration of twins in glass-embedded silver nanoparticles of various origin

NASA Astrophysics Data System (ADS)

Hofmeister, H.; Dubiel, M.; Tan, G. L.; Schicke, K.-D.

2005-09-01

Structural characterization using high resolution electron microscopy and diffractogram analysis of silver nanoparticles embedded in glass by various routes of fabrication was aimed at revealing the characteristic features of twin faults occuring in such particles. Nearly spherical silver nanoparticles well below 10 nm size embedded in commercial soda-lime silicate float glass have been fabricated either by silver/sodium ion exchange or by Ag+ ion implantation. Twinned nanoparticles, besides single crystalline species, have frequently been observed for both fabrication routes, mainly at sizes above 5 nm, but also at smaller sizes, even around 1 nm. The variety of particle forms comprises single crystalline particles of nearly cuboctahedron shape, particles containing single twin faults, and multiply twinned particles containing parallel twin lamellae, or cyclic twinned segments arranged around axes of fivefold symmetry. Parallel twinning is distinctly favoured by ion implantation whereas cyclic twinning preferably occurs upon ion exchange processing. Regardless of single or repeated twinning, parallel or cyclic twin arrangement, one may classify simple twin faults of regular atomic configuration and compound twin faults whose irregular configuration consists of additional planar defects like associated stacking faults or secondary twin faults. Besides, a particular superstructure composed of parallel twin lamellae of only three atomic layers thickness is observed.

Improvement of electron mobility in La:BaSnO{sub 3} thin films by insertion of an atomically flat insulating (Sr,Ba)SnO{sub 3} buffer layer

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

Shiogai, Junichi, E-mail: junichi.shiogai@imr.tohoku.ac.jp; Nishihara, Kazuki; Sato, Kazuhisa

One perovskite oxide, ASnO{sub 3} (A = Sr, Ba), is a candidate for use as a transparent conductive oxide with high electron mobility in single crystalline form. However, the electron mobility of films grown on SrTiO{sub 3} substrates does not reach the bulk value, probably because of dislocation scattering that originates from the large lattice mismatch. This study investigates the effect of insertion of bilayer BaSnO{sub 3} / (Sr,Ba)SnO{sub 3} for buffering this large lattice mismatch between La:BaSnO{sub 3} and SrTiO{sub 3} substrate. The insertion of 200-nm-thick BaSnO{sub 3} on (Sr,Ba)SnO{sub 3} bilayer buffer structures reduces the number of dislocationsmore » and improves surface smoothness of the films after annealing as proved respectively by scanning transmission electron microscopy and atomic force microscopy. A systematic investigation of BaSnO{sub 3} buffer layer thickness dependence on Hall mobility of the electron transport in La:BaSnO{sub 3} shows that the highest obtained value of mobility is 78 cm{sup 2}V{sup −1}s{sup −1} because of its fewer dislocations. High electron mobility films based on perovskite BaSnO{sub 3} can provide a good platform for transparent-conducting-oxide electronic devices and for creation of fascinating perovskite heterostructures.« less

A multistep single-crystal-to-single-crystal bromodiacetylene dimerization

NASA Astrophysics Data System (ADS)

Hoheisel, Tobias N.; Schrettl, Stephen; Marty, Roman; Todorova, Tanya K.; Corminboeuf, Clémence; Sienkiewicz, Andrzej; Scopelliti, Rosario; Schweizer, W. Bernd; Frauenrath, Holger

2013-04-01

Packing constraints and precise placement of functional groups are the reason that organic molecules in the crystalline state often display unusual physical or chemical properties not observed in solution. Here we report a single-crystal-to-single-crystal dimerization of a bromodiacetylene that involves unusually large atom displacements as well as the cleavage and formation of several bonds. Density functional theory computations support a mechanism in which the dimerization is initiated by a [2 + 1] photocycloaddition favoured by the nature of carbon-carbon short contacts in the crystal structure. The reaction proceeded up to the theoretical degree of conversion without loss of crystallinity, and it was also performed on a preparative scale with good yield. Moreover, it represents the first synthetic pathway to (E)-1,2-dibromo-1,2-diethynylethenes, which could serve as synthetic intermediates for the preparation of molecular carbon scaffolds. Our findings both extend the scope of single-crystal-to-single-crystal reactions and highlight their potential as a synthetic tool for complex transformations.

In-line three-dimensional holography of nanocrystalline objects at atomic resolution

PubMed Central

Chen, F.-R.; Van Dyck, D.; Kisielowski, C.

2016-01-01

Resolution and sensitivity of the latest generation aberration-corrected transmission electron microscopes allow the vast majority of single atoms to be imaged with sub-Ångstrom resolution and their locations determined in an image plane with a precision that exceeds the 1.9-pm wavelength of 300 kV electrons. Such unprecedented performance allows expansion of electron microscopic investigations with atomic resolution into the third dimension. Here we report a general tomographic method to recover the three-dimensional shape of a crystalline particle from high-resolution images of a single projection without the need for sample rotation. The method is compatible with low dose rate electron microscopy, which improves on signal quality, while minimizing electron beam-induced structure modifications even for small particles or surfaces. We apply it to germanium, gold and magnesium oxide particles, and achieve a depth resolution of 1–2 Å, which is smaller than inter-atomic distances. PMID:26887849

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.

Three-dimensional imaging of dislocation propagation during crystal growth and dissolution

PubMed Central

Schenk, Anna S.; Kim, Yi-Yeoun; Kulak, Alexander N.; Campbell, James M.; Nisbet, Gareth; Meldrum, Fiona C.; Robinson, Ian K.

2015-01-01

Atomic level defects such as dislocations play key roles in determining the macroscopic properties of crystalline materials 1,2. Their effects range from increased chemical reactivity 3,4 to enhanced mechanical properties 5,6. Dislocations have been widely studied using traditional techniques such as X-ray diffraction and optical imaging. Recent advances have enabled atomic force microscopy to study single dislocations 7 in two-dimensions (2D), while transmission electron microscopy (TEM) can now visualise strain fields in three-dimensions (3D) with near atomic resolution 8–10. However, these techniques cannot offer 3D imaging of the formation or movement of dislocations during dynamic processes. Here, we describe how Bragg Coherent Diffraction Imaging (BCDI) 11,12 can be used to visualize in 3D, the entire network of dislocations present within an individual calcite crystal during repeated growth and dissolution cycles. These investigations demonstrate the potential of BCDI for studying the mechanisms underlying the response of crystalline materials to external stimuli. PMID:26030304

Potential of thin-film solar cell module technology

NASA Technical Reports Server (NTRS)

Shimada, K.; Ferber, R. R.; Costogue, E. N.

1985-01-01

During the past five years, thin-film cell technology has made remarkable progress as a potential alternative to crystalline silicon cell technology. The efficiency of a single-junction thin-film cell, which is the most promising for use in flat-plate modules, is now in the range of 11 percent with 1-sq cm cells consisting of amorphous silicon, CuInSe2 or CdTe materials. Cell efficiencies higher than 18 percent, suitable for 15 percent-efficient flat plate modules, would require a multijunction configuration such as the CdTe/CuInSe2 and tandem amorphous-silicon (a-Si) alloy cells. Assessments are presented of the technology status of thin-film-cell module research and the potential of achieving the higher efficiencies required for large-scale penetration into the photovoltaic (PV) energy market.

Crystalline boron nitride aerogels

DOEpatents

Zettl, Alexander K.; Rousseas, Michael; Goldstein, Anna P.; Mickelson, William; Worsley, Marcus A.; Woo, Leta

2017-04-04

This disclosure provides methods and materials related to boron nitride aerogels. In one aspect, a material comprises an aerogel comprising boron nitride. The boron nitride has an ordered crystalline structure. The ordered crystalline structure may include atomic layers of hexagonal boron nitride lying on top of one another, with atoms contained in a first layer being superimposed on atoms contained in a second layer.

Nonepitaxial Thin-Film InP for Scalable and Efficient Photocathodes.

PubMed

Hettick, Mark; Zheng, Maxwell; Lin, Yongjing; Sutter-Fella, Carolin M; Ager, Joel W; Javey, Ali

2015-06-18

To date, some of the highest performance photocathodes of a photoelectrochemical (PEC) cell have been shown with single-crystalline p-type InP wafers, exhibiting half-cell solar-to-hydrogen conversion efficiencies of over 14%. However, the high cost of single-crystalline InP wafers may present a challenge for future large-scale industrial deployment. Analogous to solar cells, a thin-film approach could address the cost challenges by utilizing the benefits of the InP material while decreasing the use of expensive materials and processes. Here, we demonstrate this approach, using the newly developed thin-film vapor-liquid-solid (TF-VLS) nonepitaxial growth method combined with an atomic-layer deposition protection process to create thin-film InP photocathodes with large grain size and high performance, in the first reported solar device configuration generated by materials grown with this technique. Current-voltage measurements show a photocurrent (29.4 mA/cm(2)) and onset potential (630 mV) approaching single-crystalline wafers and an overall power conversion efficiency of 11.6%, making TF-VLS InP a promising photocathode for scalable and efficient solar hydrogen generation.

Single-resonance optical pumping spectroscopy and application in dressed-state measurement with atomic vapor cell at room temperature.

PubMed

Liang, Qiangbing; Yang, Baodong; Zhang, Tiancai; Wang, Junmin

2010-06-21

By monitoring the transmission of probe laser beam (also served as coupling laser beam) which is locked to a cycling hyperfine transition of cesium D(2) line, while pumping laser is scanned across cesium D(1) or D(2) lines, the single-resonance optical pumping (SROP) spectra are obtained with atomic vapor cell. The SROP spectra indicate the variation of the zero-velocity atoms population of one hyperfine fold of ground state, which is optically pumped into another hyperfine fold of ground state by pumping laser. With the virtue of Doppler-free linewidth, high signal-to-noise ratio (SNR), flat background and elimination of crossover resonance lines (CRLs), the SROP spectra with atomic vapor cell around room temperature can be employed to measure dressed-state splitting of ground state, which is normally detected with laser-cooled atomic sample only, even if the dressed-state splitting is much smaller than the Doppler-broaden linewidth at room temperature.

Cryo-electron microscopy of membrane proteins.

PubMed

Goldie, Kenneth N; Abeyrathne, Priyanka; Kebbel, Fabian; Chami, Mohamed; Ringler, Philippe; Stahlberg, Henning

2014-01-01

Electron crystallography is used to study membrane proteins in the form of planar, two-dimensional (2D) crystals, or other crystalline arrays such as tubular crystals. This method has been used to determine the atomic resolution structures of bacteriorhodopsin, tubulin, aquaporins, and several other membrane proteins. In addition, a large number of membrane protein structures were studied at a slightly lower resolution, whereby at least secondary structure motifs could be identified.In order to conserve the structural details of delicate crystalline arrays, cryo-electron microscopy (cryo-EM) allows imaging and/or electron diffraction of membrane proteins in their close-to-native state within a lipid bilayer membrane.To achieve ultimate high-resolution structural information of 2D crystals, meticulous sample preparation for electron crystallography is of outmost importance. Beam-induced specimen drift and lack of specimen flatness can severely affect the attainable resolution of images for tilted samples. Sample preparations that sandwich the 2D crystals between symmetrical carbon films reduce the beam-induced specimen drift, and the flatness of the preparations can be optimized by the choice of the grid material and the preparation protocol.Data collection in the cryo-electron microscope using either the imaging or the electron diffraction mode has to be performed applying low-dose procedures. Spot-scanning further reduces the effects of beam-induced drift. Data collection using automated acquisition schemes, along with improved and user-friendlier data processing software, is increasingly being used and is likely to bring the technique to a wider user base.

Modified Embedded Atom Method Study of the Mechanical Properties of Carbon Nanotube Reinforced Nickel Composites

DTIC Science & Technology

2010-01-01

0188 The public reporting burden for this collection of information is estimated to average 1 hour per response, including the time for reviewing...body screening effect. In addition, a radial cutoff function is also applied to reduce calculation time . The MEAM for an alloy system is based on the...moduli Real materials are usually polycrystalline aggregates of randomly oriented single-crystal grains, each exhibiting single-crystalline elastic

Nanoscale magneto-structural coupling in as-deposited and freestanding single-crystalline Fe7Pd3 ferromagnetic shape memory alloy thin films

PubMed Central

Landgraf, Anja; Jakob, Alexander M; Ma, Yanhong; Mayr, Stefan G

2013-01-01

Ferromagnetic shape memory alloys are characterized by strong magneto-mechanical coupling occurring at the atomic scale causing large magnetically inducible strains at the macroscopic level. Employing combined atomic and magnetic force microscopy studies at variable temperature, we systematically explore the relation between the magnetic domain pattern and the underlying structure for as-deposited and freestanding single-crystalline Fe7Pd3 thin films across the martensite–austenite transition. We find experimental evidence that magnetic domain appearance is strongly affected by the presence and absence of nanotwinning. While the martensite–austenite transition upon temperature variation of as-deposited films is clearly reflected in topography by the presence and absence of a characteristic surface corrugation pattern, the magnetic domain pattern is hardly affected. These findings are discussed considering the impact of significant thermal stresses arising in the austenite phase. Freestanding martensitic films reveal a hierarchical structure of micro- and nanotwinning. The associated domain organization appears more complex, since the dominance of magnetic energy contributors alters within this length scale regime. PMID:27877596

Au particle formation on the electron beam induced membrane

NASA Astrophysics Data System (ADS)

Choi, Seong Soo; Park, Myoung Jin; Han, Chul Hee; Oh, Sae-Joong; Kim, Sung-In; Park, Nam Kyou; Park, Doo-Jae; Choi, Soo Bong; Kim, Yong-Sang

2017-02-01

Recently the single molecules such as protein and deoxyribonucleic acid (DNA) have been successfully characterized by using a portable solidstate nanopore (MinION) with an electrical detection technique. However, there have been several reports about the high error rates of the fabricated nanopore device, possibly due to an electrical double layer formed inside the pore channel. The current DNA sequencing technology utilized is based on the optical detection method. In order to utilize the current optical detection technique, we will present the formation of the Au nano-pore with Au particle under the various electron beam irradiations. In order to provide the diffusion of Au atoms, a 2 keV electron beam irradiation has been performed During electron beam irradiations by using field emission scanning electron microscopy (FESEM), Au and C atoms would diffuse together and form the binary mixture membrane. Initially, the Au atoms diffused in the membrane are smaller than 1 nm, below the detection limit of the transmission electron microscopy (TEM), so that we are unable to observe the Au atoms in the formed membrane. However, after several months later, the Au atoms became larger and larger with expense of the smaller particles: Ostwald ripening. Furthermore, we also observe the Au crystalline lattice structure on the binary Au-C membrane. The formed Au crystalline lattice structures were constantly changing during electron beam imaging process due to Spinodal decomposition; the unstable thermodynamic system of Au-C binary membrane. The fabricated Au nanopore with an Au nanoparticle can be utilized as a single molecule nanobio sensor.

Multi-crystalline II-VI based multijunction solar cells and modules

DOEpatents

Hardin, Brian E.; Connor, Stephen T.; Groves, James R.; Peters, Craig H.

2015-06-30

Multi-crystalline group II-VI solar cells and methods for fabrication of same are disclosed herein. A multi-crystalline group II-VI solar cell includes a first photovoltaic sub-cell comprising silicon, a tunnel junction, and a multi-crystalline second photovoltaic sub-cell. A plurality of the multi-crystalline group II-VI solar cells can be interconnected to form low cost, high throughput flat panel, low light concentration, and/or medium light concentration photovoltaic modules or devices.

Self-Assembly of Coherently Dynamic, Auxetic Two-Dimensional Protein Crystals

PubMed Central

Suzuki, Yuta; Cardone, Giovanni; Restrepo, David; Zavattieri, Pablo D.; Baker, Timothy S.; Tezcan, F. Akif

2016-01-01

Two-dimensional (2D) crystalline materials possess unique structural, mechanical, and electronic properties1,2, which have rendered them highly attractive in many applications3-5. Although there have been advances in preparing 2D materials that consist of one or few atomic/molecular layers6,7, bottom-up assembly of 2D crystalline materials remains a considerable challenge and an active area of development8-10. Even more challenging is the design of dynamic 2D lattices that can undergo large-scale motions without loss of crystallinity. Dynamicity in porous 3D crystalline solids has been exploited for stimuli-responsive functions and adaptive behavior11-13. As in the case of such 3D materials, integrating flexibility/adaptiveness into crystalline 2D lattices would greatly broaden the functional scope of 2D materials. Here we report the self-assembly of unsupported, 2D protein lattices with precise spatial arrangements and patterns through a readily accessible design strategy. Three single- or double-point mutants of the C4 symmetric protein RhuA were designed to assemble via different modes of intermolecular interactions (single disulfide, double disulfide and metal coordination) into crystalline 2D arrays. Owing to the flexibility of the single disulfide interactions, the lattices of one of the variants (C98RhuA) are essentially defect-free and undergo substantial but fully correlated changes in molecular arrangement, giving coherently dynamic 2D molecular lattices. Notably, C98RhuA lattices possess a Poisson's ratio of −1, the lowest thermodynamically possible value for an isotropic material. PMID:27135928

Start-to-end simulation of single-particle imaging using ultra-short pulses at the European X-ray Free-Electron Laser

PubMed Central

Buzmakov, Alexey; Jurek, Zoltan; Loh, Ne-Te Duane; Samoylova, Liubov; Santra, Robin; Schneidmiller, Evgeny A.; Tschentscher, Thomas; Yakubov, Sergey; Yoon, Chun Hong; Yurkov, Michael V.; Ziaja-Motyka, Beata; Mancuso, Adrian P.

2017-01-01

Single-particle imaging with X-ray free-electron lasers (XFELs) has the potential to provide structural information at atomic resolution for non-crystalline biomolecules. This potential exists because ultra-short intense pulses can produce interpretable diffraction data notwithstanding radiation damage. This paper explores the impact of pulse duration on the interpretability of diffraction data using comprehensive and realistic simulations of an imaging experiment at the European X-ray Free-Electron Laser. It is found that the optimal pulse duration for molecules with a few thousand atoms at 5 keV lies between 3 and 9 fs. PMID:28989713

Synthesis and characterization of single-crystalline zinc tin oxide nanowires

NASA Astrophysics Data System (ADS)

Shi, Jen-Bin; Wu, Po-Feng; Lin, Hsien-Sheng; Lin, Ya-Ting; Lee, Hsuan-Wei; Kao, Chia-Tze; Liao, Wei-Hsiang; Young, San-Lin

2014-05-01

Crystalline zinc tin oxide (ZTO; zinc oxide with heavy tin doping of 33 at.%) nanowires were first synthesized using the electrodeposition and heat treatment method based on an anodic aluminum oxide (AAO) membrane, which has an average diameter of about 60 nm. According to the field emission scanning electron microscopy (FE-SEM) results, the synthesized ZTO nanowires are highly ordered and have high wire packing densities. The length of ZTO nanowires is about 4 μm, and the aspect ratio is around 67. ZTO nanowires with a Zn/(Zn + Sn) atomic ratio of 0.67 (approximately 2/3) were observed from an energy dispersive spectrometer (EDS). X-ray diffraction (XRD) and corresponding selected area electron diffraction (SAED) patterns demonstrated that the ZTO nanowire is hexagonal single-crystalline. The study of ultraviolet/visible/near-infrared (UV/Vis/NIR) absorption showed that the ZTO nanowire is a wide-band semiconductor with a band gap energy of 3.7 eV.

Synthesis and characterization of single-crystalline zinc tin oxide nanowires.

PubMed

Shi, Jen-Bin; Wu, Po-Feng; Lin, Hsien-Sheng; Lin, Ya-Ting; Lee, Hsuan-Wei; Kao, Chia-Tze; Liao, Wei-Hsiang; Young, San-Lin

2014-01-01

Crystalline zinc tin oxide (ZTO; zinc oxide with heavy tin doping of 33 at.%) nanowires were first synthesized using the electrodeposition and heat treatment method based on an anodic aluminum oxide (AAO) membrane, which has an average diameter of about 60 nm. According to the field emission scanning electron microscopy (FE-SEM) results, the synthesized ZTO nanowires are highly ordered and have high wire packing densities. The length of ZTO nanowires is about 4 μm, and the aspect ratio is around 67. ZTO nanowires with a Zn/(Zn + Sn) atomic ratio of 0.67 (approximately 2/3) were observed from an energy dispersive spectrometer (EDS). X-ray diffraction (XRD) and corresponding selected area electron diffraction (SAED) patterns demonstrated that the ZTO nanowire is hexagonal single-crystalline. The study of ultraviolet/visible/near-infrared (UV/Vis/NIR) absorption showed that the ZTO nanowire is a wide-band semiconductor with a band gap energy of 3.7 eV.

Distributed Feedback Laser Based on Single Crystal Perovskite

NASA Astrophysics Data System (ADS)

Sun, Shang; Xiao, Shumin; Song, Qinghai

2017-06-01

We demonstrate a single crystal perovskite based, with grating-structured photoresist on top, highly polarized distributed feedback laser. A lower laser threshold than the Fabry-Perot mode lasers from the same single crystal CH3NH3PbBr3 microplate was obtained. Single crystal CH3NH3PbBr3 microplates was synthesized with one-step solution processed precipitation method. Once the photoresist on top of the microplate was patterned with electron beam, the device was realized. This one-step fabrication process utilized the advantage of single crystal to the greatest extend. The ultra-low defect density in single crystalline microplate offer an opportunity for lower threshold lasing action compare with poly-crystal perovskite films. In the experiment, the lasing action based on the distributed feedback grating design was found with lower threshold and higher intensity than the Fabry-Perot mode lasers supported by the flat facets of the same microplate.

Origins of hole traps in hydrogenated nanocrystalline and amorphous silicon revealed through machine learning

NASA Astrophysics Data System (ADS)

Mueller, Tim; Johlin, Eric; Grossman, Jeffrey C.

2014-03-01

Genetic programming is used to identify the structural features most strongly associated with hole traps in hydrogenated nanocrystalline silicon with very low crystalline volume fraction. The genetic programming algorithm reveals that hole traps are most strongly associated with local structures within the amorphous region in which a single hydrogen atom is bound to two silicon atoms (bridge bonds), near fivefold coordinated silicon (floating bonds), or where there is a particularly dense cluster of many silicon atoms. Based on these results, we propose a mechanism by which deep hole traps associated with bridge bonds may contribute to the Staebler-Wronski effect.

Band-Gap Engineering at a Semiconductor-Crystalline Oxide Interface

DOE PAGES

Jahangir-Moghadam, Mohammadreza; Ahmadi-Majlan, Kamyar; Shen, Xuan; ...

2015-02-09

The epitaxial growth of crystalline oxides on semiconductors provides a pathway to introduce new functionalities to semiconductor devices. Key to integrating the functionalities of oxides onto semiconductors is controlling the band alignment at interfaces between the two materials. Here we apply principles of band gap engineering traditionally used at heterojunctions between conventional semiconductors to control the band offset between a single crystalline oxide and a semiconductor. Reactive molecular beam epitaxy is used to realize atomically abrupt and structurally coherent interfaces between SrZr xTi 1-xO₃ and Ge, in which the band gap of the former is enhanced with Zr content x.more » We present structural and electrical characterization of SrZr xTi 1-xO₃-Ge heterojunctions and demonstrate a type-I band offset can be achieved. These results demonstrate that band gap engineering can be exploited to realize functional semiconductor crystalline oxide heterojunctions.« less

An Introduction to Atomic Layer Deposition

NASA Technical Reports Server (NTRS)

Dwivedi, Vivek H.

2017-01-01

Atomic Layer Deposition has been instrumental in providing a deposition method for multiple space flight applications. It is well known that ALD is a cost effective nanoadditive-manufacturing technique that allows for the conformal coating of substrates with atomic control in a benign temperature and pressure environment. Through the introduction of paired precursor gases, thin films can be deposited on a myriad of substrates from flat surfaces to those with significant topography. By providing atomic layer control, where single layers of atoms can be deposited, the fabrication of metal transparent films, precise nano-laminates, and coatings of nano-channels, pores and particles is achievable. The feasibility of this technology for NASA line of business applications range from thermal systems, optics, sensors, to environmental protection. An overview of this technology will be presented.

Matrix Synthesis of Graphene on a Diamond Surface and Its Simulation

NASA Astrophysics Data System (ADS)

Alekseev, N. I.

2018-07-01

A quantum-chemical simulation is performed for the transformation of the upper sublayer of carbon atoms in the lattice of single-crystal diamond into a flat graphene lattice under the influence of the atoms of a molten copper film on the diamond surface. It is established that the stable system configuration corresponds to the thermally activated motion of carbon atoms in the lower sublayer of the interface diamond layer to the position of graphene, i.e., at the same level as the atoms of the upper sublayer. The energy gain in comparison to the noninteracting subsystems of the copper and diamond atoms is approximately 0.7 eV per atom of the lower sublayer. The maximum size of the resulting graphene film is estimated and a possible mechanism for its rupture is considered.

Structure of Cs{sub 4}(HSO{sub 4}){sub 3}(H{sub 2}PO{sub 4}) single crystals

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

Makarova, I. P., E-mail: makarova@crys.ras.ru; Grebenev, V. V.; Vasil’ev, I. I.

2016-01-15

Single crystals of Cs{sub 4}(HSO{sub 4}){sub 3}(H{sub 2}PO{sub 4}) are synthesized and studied for the first time. The new compound is found in the course of studies of the phase diagram of the CsHSO{sub 4}–CsH{sub 2}PO{sub 4}–H{sub 2}O triple system. Data on the atomic crystal structure of single-crystalline and powder specimens, as well as on structural phase transitions, are obtained.

Time Crystal Platform: From Quasicrystal Structures in Time to Systems with Exotic Interactions.

PubMed

Giergiel, Krzysztof; Miroszewski, Artur; Sacha, Krzysztof

2018-04-06

Time crystals are quantum many-body systems that, due to interactions between particles, are able to spontaneously self-organize their motion in a periodic way in time by analogy with the formation of crystalline structures in space in condensed matter physics. In solid state physics properties of space crystals are often investigated with the help of external potentials that are spatially periodic and reflect various crystalline structures. A similar approach can be applied for time crystals, as periodically driven systems constitute counterparts of spatially periodic systems, but in the time domain. Here we show that condensed matter problems ranging from single particles in potentials of quasicrystal structure to many-body systems with exotic long-range interactions can be realized in the time domain with an appropriate periodic driving. Moreover, it is possible to create molecules where atoms are bound together due to destructive interference if the atomic scattering length is modulated in time.

Time Crystal Platform: From Quasicrystal Structures in Time to Systems with Exotic Interactions

NASA Astrophysics Data System (ADS)

Giergiel, Krzysztof; Miroszewski, Artur; Sacha, Krzysztof

2018-04-01

Time crystals are quantum many-body systems that, due to interactions between particles, are able to spontaneously self-organize their motion in a periodic way in time by analogy with the formation of crystalline structures in space in condensed matter physics. In solid state physics properties of space crystals are often investigated with the help of external potentials that are spatially periodic and reflect various crystalline structures. A similar approach can be applied for time crystals, as periodically driven systems constitute counterparts of spatially periodic systems, but in the time domain. Here we show that condensed matter problems ranging from single particles in potentials of quasicrystal structure to many-body systems with exotic long-range interactions can be realized in the time domain with an appropriate periodic driving. Moreover, it is possible to create molecules where atoms are bound together due to destructive interference if the atomic scattering length is modulated in time.

Phase transitions and their energetics in calcite biominerals

NASA Astrophysics Data System (ADS)

Gilbert, Pupa

2013-03-01

Biominerals include mollusk shells and the skeletons of algae, sponges, corals, sea urchins and most other animals. The function of biominerals are diverse: mechanical support, attack, defense, grinding, biting, and chewing, gravitational and magnetic field sensing, light focusing, and many others. The exquisite nanostructure of biominerals is directly controlled by the organisms, which have evolved to master the chemico-physical aspects of mineralization. By controlling the inorganic precursor nanoparticle size, packing, and phase transitions, organisms efficiently fill space, produce tough and hard structures, with micro- or macroscopic morphology optimized for their functions. Specifically, this talk will address two key questions: Q: How are the beautiful biomineral morphologies achieved? A: Using amorphous precursor phases, with phase transitions kinetically regulated (retarded) by proteins. Q: How do organisms co-orient their single-crystalline biominerals? A: Controlling the propagation of crystallinity one nanoparticle at a time, not atom-by-atom.

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.

Fully methylated, atomically flat (111) silicon surface

NASA Astrophysics Data System (ADS)

Fidélis, A.; Ozanam, F.; Chazalviel, J.-N.

2000-01-01

The atomically flat hydrogenated (111) silicon surface has been methylated by anodization in a Grignard reagent and the surface obtained characterized by infrared spectroscopy. 100% substitution of the hydrogen atoms by methyl groups is observed. The resulting surface exhibits preserved ordering and superior chemical stability.

In-line three-dimensional holography of nanocrystalline objects at atomic resolution

DOE PAGES

Chen, F. -R.; Van Dyck, D.; Kisielowski, C.

2016-02-18

We report that resolution and sensitivity of the latest generation aberration-corrected transmission electron microscopes allow the vast majority of single atoms to be imaged with sub-Ångstrom resolution and their locations determined in an image plane with a precision that exceeds the 1.9-pm wavelength of 300 kV electrons. Such unprecedented performance allows expansion of electron microscopic investigations with atomic resolution into the third dimension. Here we show a general tomographic method to recover the three-dimensional shape of a crystalline particle from high-resolution images of a single projection without the need for sample rotation. The method is compatible with low dose ratemore » electron microscopy, which improves on signal quality, while minimizing electron beam-induced structure modifications even for small particles or surfaces. Lastly, we apply it to germanium, gold and magnesium oxide particles, and achieve a depth resolution of 1–2 Å, which is smaller than inter-atomic distances.« less

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

Interaction of overlayers of Al and Rb with single-crystalline surfaces of Bi2Sr2CaCu2O8

NASA Astrophysics Data System (ADS)

Lindberg, P. A. P.; Wells, B. O.; Shen, Z.-X.; Dessau, D. S.; Lindau, I.; Spicer, W. E.; Mitzi, D. B.; Kapitulnik, A.

1990-03-01

Photoemission results from Al and Rb interfaces with single crystals of Bi2Sr2CaCu2O8 high-temperature superconductors are reported. The Al and Rb adsorbates are found to react quite differently with the Bi2Sr2CaCu2O8 substrate. While adatoms of Rb significantly affect only the Bi and O atoms in the top atomic layer, the Al adsorbate profoundly disrupts the bonding character of the whole Bi2Sr2CaCu2O8 material. For Al, the Bi and Cu states are strongly reduced, and the Sr and O states show evidence of oxidized components. In addition, Al causes a strong out-diffusion of oxygen from the bulk. The differences in the reactivity of Al and Rb are discussed in terms of the different mobility of the two atoms.

Improving Signal-to-Noise Ratio in Scanning Transmission Electron Microscopy Energy-Dispersive X-Ray (STEM-EDX) Spectrum Images Using Single-Atomic-Column Cross-Correlation Averaging.

PubMed

Jeong, Jong Seok; Mkhoyan, K Andre

2016-06-01

Acquiring an atomic-resolution compositional map of crystalline specimens has become routine practice, thus opening possibilities for extracting subatomic information from such maps. A key challenge for achieving subatomic precision is the improvement of signal-to-noise ratio (SNR) of compositional maps. Here, we report a simple and reliable solution for achieving high-SNR energy-dispersive X-ray (EDX) spectroscopy spectrum images for individual atomic columns. The method is based on standard cross-correlation aided by averaging of single-column EDX maps with modifications in the reference image. It produces EDX maps with minimal specimen drift, beam drift, and scan distortions. Step-by-step procedures to determine a self-consistent reference map with a discussion on the reliability, stability, and limitations of the method are presented here.

Gold atoms and clusters on MgO(100) films; an EPR and IRAS study

NASA Astrophysics Data System (ADS)

Yulikov, M.; Sterrer, M.; Risse, T.; Freund, H.-J.

2009-06-01

Single gold atoms deposited on single crystalline MgO(1 0 0) films grown on Mo(1 0 0) are characterized by electron paramagnetic resonance spectroscopy as well as IR spectroscopy using CO as probe molecules. In this article we describe the first angular dependent measurements to determine the principal hyperfine components of a secondary hyperfine interaction, namely, with 17O of the MgO. The values determined here are in perfect agreement with theoretical expectations and corroborate the previously reported binding mechanism of Au atoms on the oxygen anions of the MgO terrace. The temperature dependent EPR data reveal an onset of Au atom mobility at about 80 K while the formation of Au particles occurs only above 125 K. By an analysis of the EPR line width in combination with STM measurements it is possible to deduce an increase of the interatomic distance above 80 K. The Au/CO complexes show a somewhat smaller temperature stability as compared to the Au atoms. The observed thermal stability is in perfect agreement with theoretical predictions for CO desorption.

Atomically thin two-dimensional organic-inorganic hybrid perovskites

NASA Astrophysics Data System (ADS)

Dou, Letian; Wong, Andrew B.; Yu, Yi; Lai, Minliang; Kornienko, Nikolay; Eaton, Samuel W.; Fu, Anthony; Bischak, Connor G.; Ma, Jie; Ding, Tina; Ginsberg, Naomi S.; Wang, Lin-Wang; Alivisatos, A. Paul; Yang, Peidong

2015-09-01

Organic-inorganic hybrid perovskites, which have proved to be promising semiconductor materials for photovoltaic applications, have been made into atomically thin two-dimensional (2D) sheets. We report the solution-phase growth of single- and few-unit-cell-thick single-crystalline 2D hybrid perovskites of (C4H9NH3)2PbBr4 with well-defined square shape and large size. In contrast to other 2D materials, the hybrid perovskite sheets exhibit an unusual structural relaxation, and this structural change leads to a band gap shift as compared to the bulk crystal. The high-quality 2D crystals exhibit efficient photoluminescence, and color tuning could be achieved by changing sheet thickness as well as composition via the synthesis of related materials.

Fabricating Large-Area Sheets of Single-Layer Graphene by CVD

NASA Technical Reports Server (NTRS)

Bronikowski, Michael; Manohara, Harish

2008-01-01

This innovation consists of a set of methodologies for preparing large area (greater than 1 cm(exp 2)) domains of single-atomic-layer graphite, also called graphene, in single (two-dimensional) crystal form. To fabricate a single graphene layer using chemical vapor deposition (CVD), the process begins with an atomically flat surface of an appropriate substrate and an appropriate precursor molecule containing carbon atoms attached to substituent atoms or groups. These molecules will be brought into contact with the substrate surface by being flowed over, or sprayed onto, the substrate, under CVD conditions of low pressure and elevated temperature. Upon contact with the surface, the precursor molecules will decompose. The substituent groups detach from the carbon atoms and form gas-phase species, leaving the unfunctionalized carbon atoms attached to the substrate surface. These carbon atoms will diffuse upon this surface and encounter and bond to other carbon atoms. If conditions are chosen carefully, the surface carbon atoms will arrange to form the lowest energy single-layer structure available, which is the graphene lattice that is sought. Another method for creating the graphene lattice includes metal-catalyzed CVD, in which the decomposition of the precursor molecules is initiated by the catalytic action of a catalytic metal upon the substrate surface. Another type of metal-catalyzed CVD has the entire substrate composed of catalytic metal, or other material, either as a bulk crystal or as a think layer of catalyst deposited upon another surface. In this case, the precursor molecules decompose directly upon contact with the substrate, releasing their atoms and forming the graphene sheet. Atomic layer deposition (ALD) can also be used. In this method, a substrate surface at low temperature is covered with exactly one monolayer of precursor molecules (which may be of more than one type). This is heated up so that the precursor molecules decompose and form one monolayer of the target material.

Atomic Force Microscopy of Biological Membranes

PubMed Central

Frederix, Patrick L.T.M.; Bosshart, Patrick D.; Engel, Andreas

2009-01-01

Abstract Atomic force microscopy (AFM) is an ideal method to study the surface topography of biological membranes. It allows membranes that are adsorbed to flat solid supports to be raster-scanned in physiological solutions with an atomically sharp tip. Therefore, AFM is capable of observing biological molecular machines at work. In addition, the tip can be tethered to the end of a single membrane protein, and forces acting on the tip upon its retraction indicate barriers that occur during the process of protein unfolding. Here we discuss the fundamental limitations of AFM determined by the properties of cantilevers, present aspects of sample preparation, and review results achieved on reconstituted and native biological membranes. PMID:19167286

High-quality AlN epitaxy on nano-patterned sapphire substrates prepared by nano-imprint lithography.

PubMed

Zhang, Lisheng; Xu, Fujun; Wang, Jiaming; He, Chenguang; Guo, Weiwei; Wang, Mingxing; Sheng, Bowen; Lu, Lin; Qin, Zhixin; Wang, Xinqiang; Shen, Bo

2016-11-04

We report epitaxial growth of AlN films with atomically flat surface on nano-patterned sapphire substrates (NPSS) prepared by nano-imprint lithography. The crystalline quality can be greatly improved by using the optimized 1-μm-period NPSS. The X-ray diffraction ω-scan full width at half maximum values for (0002) and (102) reflections are 171 and 205 arcsec, respectively. The optimized NPSS contribute to eliminating almost entirely the threading dislocations (TDs) originating from the AlN/sapphire interface via bending the dislocations by image force from the void sidewalls before coalescence. In addition, reducing the misorientations of the adjacent regions during coalescence adopting the low lateral growth rate is also essential for decreasing TDs in the upper AlN epilayer.

High-quality AlN epitaxy on nano-patterned sapphire substrates prepared by nano-imprint lithography

NASA Astrophysics Data System (ADS)

Zhang, Lisheng; Xu, Fujun; Wang, Jiaming; He, Chenguang; Guo, Weiwei; Wang, Mingxing; Sheng, Bowen; Lu, Lin; Qin, Zhixin; Wang, Xinqiang; Shen, Bo

2016-11-01

We report epitaxial growth of AlN films with atomically flat surface on nano-patterned sapphire substrates (NPSS) prepared by nano-imprint lithography. The crystalline quality can be greatly improved by using the optimized 1-μm-period NPSS. The X-ray diffraction ω-scan full width at half maximum values for (0002) and (102) reflections are 171 and 205 arcsec, respectively. The optimized NPSS contribute to eliminating almost entirely the threading dislocations (TDs) originating from the AlN/sapphire interface via bending the dislocations by image force from the void sidewalls before coalescence. In addition, reducing the misorientations of the adjacent regions during coalescence adopting the low lateral growth rate is also essential for decreasing TDs in the upper AlN epilayer.

High-quality AlN epitaxy on nano-patterned sapphire substrates prepared by nano-imprint lithography

PubMed Central

Zhang, Lisheng; Xu, Fujun; Wang, Jiaming; He, Chenguang; Guo, Weiwei; Wang, Mingxing; Sheng, Bowen; Lu, Lin; Qin, Zhixin; Wang, Xinqiang; Shen, Bo

2016-01-01

We report epitaxial growth of AlN films with atomically flat surface on nano-patterned sapphire substrates (NPSS) prepared by nano-imprint lithography. The crystalline quality can be greatly improved by using the optimized 1-μm-period NPSS. The X-ray diffraction ω-scan full width at half maximum values for (0002) and (102) reflections are 171 and 205 arcsec, respectively. The optimized NPSS contribute to eliminating almost entirely the threading dislocations (TDs) originating from the AlN/sapphire interface via bending the dislocations by image force from the void sidewalls before coalescence. In addition, reducing the misorientations of the adjacent regions during coalescence adopting the low lateral growth rate is also essential for decreasing TDs in the upper AlN epilayer. PMID:27812006

Molecular events during the early stages of aggregation of GNNQQNY: An all atom MD simulation study of randomly dispersed peptides.

PubMed

Srivastava, Alka; Balaji, Petety V

2015-12-01

This study probes the early events during lag phase of aggregation of GNNQQNY using all atom MD simulations in explicit solvent. Simulations were performed by varying system size, temperature and starting configuration. Peptides dispersed randomly in the simulation box come together early on in the simulation and form aggregates. These aggregates are dynamic implying the absence of stabilizing interactions. This facilitates the exploration of alternate arrangements. The constituent peptides sample a variety of conformations, frequently re-orient and re-arrange with respect to each other and dissociate from/re-associate with the aggregate. The size and lifetime of aggregates vary depending upon the number of inter-peptide backbone H-bonds. Most of the aggregates formed are amorphous but crystalline aggregates of smaller size (mainly 2-mers) do appear and sustain for varying durations of time. The peptides in crystalline 2-mers are mostly anti-parallel. The largest crystalline aggregate that appears is a 4-mer in a single sheet and a 4-, 5-, or 6-mer in double layered arrangement. Crystalline aggregates grow either by the sequential addition of peptides, or by the head-on or lateral collision-adhesion of 2-mers. The formation of various smaller aggregates suggests the polymorphic nature of oligomers and heterogeneity in the lag phase. Copyright © 2015 Elsevier Inc. All rights reserved.

Anion Exchange in II-VI Semiconducting Nanostructures via Atomic Templating.

PubMed

Agarwal, Rahul; Krook, Nadia M; Ren, Ming-Liang; Tan, Liang Z; Liu, Wenjing; Rappe, Andrew M; Agarwal, Ritesh

2018-03-14

Controlled chemical transformation of nanostructures is a promising technique to obtain precisely designed novel materials, which are difficult to synthesize otherwise. We report high-temperature vapor-phase anion-exchange reactions to chemically transform II-VI semiconductor nanostructures (100-300 nm length scale) while retaining the single crystallinity, crystal structure, morphology, and even defect distribution of the parent material via atomic templating. The concept of atomic templating is employed to obtain kinetically controlled, thermodynamically metastable structural phases such as zincblende CdSe and CdS from zincblende CdTe upon complete chemical replacement of Te with Se or S. The underlying transformation mechanisms are explained through first-principles density functional theory calculations. Atomic templating is a unique path to independently tune materials' phase and composition at the nanoscale, allowing the synthesis of novel materials.

Ultrafast electron crystallography of the cooperative reaction path in vanadium dioxide

PubMed Central

Yang, Ding-Shyue; Baum, Peter; Zewail, Ahmed H.

2016-01-01

Time-resolved electron diffraction with atomic-scale spatial and temporal resolution was used to unravel the transformation pathway in the photoinduced structural phase transition of vanadium dioxide. Results from bulk crystals and single-crystalline thin-films reveal a common, stepwise mechanism: First, there is a femtosecond V−V bond dilation within 300 fs, second, an intracell adjustment in picoseconds and, third, a nanoscale shear motion within tens of picoseconds. Experiments at different ambient temperatures and pump laser fluences reveal a temperature-dependent excitation threshold required to trigger the transitional reaction path of the atomic motions. PMID:27376103

Elastic modulus of single cellulose microfibrils from tunicate measured by atomic force microscopy.

PubMed

Iwamoto, Shinichiro; Kai, Weihua; Isogai, Akira; Iwata, Tadahisa

2009-09-14

The elastic modulus of single microfibrils from tunicate ( Halocynthia papillosa ) cellulose was measured by atomic force microscopy (AFM). Microfibrils with cross-sectional dimensions 8 x 20 nm and several micrometers in length were obtained by oxidation of cellulose with 2,2,6,6-tetramethylpiperidine-1-oxyl radical (TEMPO) as a catalyst and subsequent mechanical disintegration in water and by sulfuric acid hydrolysis. The nanocellulosic materials were deposited on a specially designed silicon wafer with grooves 227 nm in width, and a three-point bending test was applied to determine the elastic modulus using an AFM cantilever. The elastic moduli of single microfibrils prepared by TEMPO-oxidation and acid hydrolysis were 145.2 +/- 31.3 and 150.7 +/- 28.8 GPa, respectively. The result showed that the experimentally determined modulus of the highly crystalline tunicate microfibrils was in agreement with the elastic modulus of native cellulose crystals.

Polarized Raman spectra in β-Ga2O3 single crystals

NASA Astrophysics Data System (ADS)

Onuma, T.; Fujioka, S.; Yamaguchi, T.; Itoh, Y.; Higashiwaki, M.; Sasaki, K.; Masui, T.; Honda, T.

2014-09-01

Polarized Raman spectra were measured from (010) Mg-doped, (100) Si-doped, and (001) unintentionally-doped β-Ga2O3 substrates prepared by either the floating zone growth or edge-defined film-fed growth methods. The Ag and Bg Raman active modes were perfectly separated in the spectra according to the polarization selection rules. To the best of our knowledge, this is the first experimental observation of a complete set of polarized Raman spectra of β-Ga2O3. The results are ensured by the high uniformity of crystalline orientation and surface flatness of the present substrates.

Unique Bond Breaking in Crystalline Phase Change Materials and the Quest for Metavalent Bonding.

PubMed

Zhu, Min; Cojocaru-Mirédin, Oana; Mio, Antonio M; Keutgen, Jens; Küpers, Michael; Yu, Yuan; Cho, Ju-Young; Dronskowski, Richard; Wuttig, Matthias

2018-05-01

Laser-assisted field evaporation is studied in a large number of compounds, including amorphous and crystalline phase change materials employing atom probe tomography. This study reveals significant differences in field evaporation between amorphous and crystalline phase change materials. High probabilities for multiple events with more than a single ion detected per laser pulse are only found for crystalline phase change materials. The specifics of this unusual field evaporation are unlike any other mechanism shown previously to lead to high probabilities of multiple events. On the contrary, amorphous phase change materials as well as other covalently bonded compounds and metals possess much lower probabilities for multiple events. Hence, laser-assisted field evaporation in amorphous and crystalline phase change materials reveals striking differences in bond rupture. This is indicative for pronounced differences in bonding. These findings imply that the bonding mechanism in crystalline phase change materials differs substantially from conventional bonding mechanisms such as metallic, ionic, and covalent bonding. Instead, the data reported here confirm a recently developed conjecture, namely that metavalent bonding is a novel bonding mechanism besides those mentioned previously. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

A single molecule study of cellulase hydrolysis of crystalline cellulose

NASA Astrophysics Data System (ADS)

Liu, Yu-San; Luo, Yonghua; Baker, John O.; Zeng, Yining; Himmel, Michael E.; Smith, Steve; Ding, Shi-You

2010-02-01

Cellobiohydrolase-I (CBH I), a processive exoglucanase secreted by Trichoderma reesei, is one of the key enzyme components in a commercial cellulase mixture currently used for processing biomass to biofuels. CBH I contains a family 7 glycoside hydrolase catalytic module, a family 1 carbohydrate-binding module (CBM), and a highlyglycosylated linker peptide. It has been proposed that the CBH I cellulase initiates the hydrolysis from the reducing end of one cellulose chain and successively cleaves alternate β-1,4-glycosidic bonds to release cellobiose as its principal end product. The role each module of CBH I plays in the processive hydrolysis of crystalline cellulose has yet to be convincingly elucidated. In this report, we use a single-molecule approach that combines optical (Total Internal Reflection Fluorescence microscopy, or TIRF-M) and non-optical (Atomic Force Microscopy, or AFM) imaging techniques to analyze the molecular motion of CBM tagged with green fluorescence protein (GFP), and to investigate the surface structure of crystalline cellulose and changes made in the structure by CBM and CBH I. The preliminary results have revealed a confined nanometer-scale movement of the TrCBM1-GFP bound to cellulose, and decreases in cellulose crystal size as well as increases in surface roughness during CBH I hydrolysis of crystalline cellulose.

Atomically thin two-dimensional organic-inorganic hybrid perovskites.

PubMed

Dou, Letian; Wong, Andrew B; Yu, Yi; Lai, Minliang; Kornienko, Nikolay; Eaton, Samuel W; Fu, Anthony; Bischak, Connor G; Ma, Jie; Ding, Tina; Ginsberg, Naomi S; Wang, Lin-Wang; Alivisatos, A Paul; Yang, Peidong

2015-09-25

Organic-inorganic hybrid perovskites, which have proved to be promising semiconductor materials for photovoltaic applications, have been made into atomically thin two-dimensional (2D) sheets. We report the solution-phase growth of single- and few-unit-cell-thick single-crystalline 2D hybrid perovskites of (C4H9NH3)2PbBr4 with well-defined square shape and large size. In contrast to other 2D materials, the hybrid perovskite sheets exhibit an unusual structural relaxation, and this structural change leads to a band gap shift as compared to the bulk crystal. The high-quality 2D crystals exhibit efficient photoluminescence, and color tuning could be achieved by changing sheet thickness as well as composition via the synthesis of related materials. Copyright © 2015, American Association for the Advancement of Science.

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

Tyson, T. A.; Gao, W.; Chen, Y. -S.

Solar cells based on hybrid perovskites have shown high efficiency while possessing simple processing methods. To gain a fundamental understanding of their properties on an atomic level, we investigate single crystals of CH 3NH 3PbI 3 with a narrow transition (~5 K) near 327 K. Temperature dependent structural measurements reveal a persistent tetragonal structure with smooth changes in the atomic displacement parameters (ADPs) on crossing T*. We show that the ADPs for I ions yield extended flat regions in the potential wells consistent with the measured large thermal expansion parameter. Molecular dynamics simulations reveal that this material exhibits significant asymmetriesmore » in the Pb-I pair distribution functions. We also show that the intrinsically enhanced freedom of motion of the iodine atoms enables large deformations. This flexibility (softness) of the atomic structure results in highly localized atomic relaxation about defects and hence accounts for both the high carrier mobility as well as the structural instability.« less

Effect of atomic order on the martensitic and magnetic transformations in Ni-Mn-Ga ferromagnetic shape memory alloys.

PubMed

Sánchez-Alarcos, V; Pérez-Landazábal, J I; Recarte, V; Rodríguez-Velamazán, J A; Chernenko, V A

2010-04-28

The influence of long-range L2(1) atomic order on the martensitic and magnetic transformations of Ni-Mn-Ga shape memory alloys has been investigated. In order to correlate the structural and magnetic transformation temperatures with the atomic order, calorimetric, magnetic and neutron diffraction measurements have been performed on polycrystalline and single-crystalline alloys subjected to different thermal treatments. It is found that both transformation temperatures increase with increasing atomic order, showing exactly the same linear dependence on the degree of L2(1) atomic order. A quantitative correlation between atomic order and transformation temperatures has been established, from which the effect of atomic order on the relative stability between the structural phases has been quantified. On the other hand, the kinetics of the post-quench ordering process taking place in these alloys has been studied. It is shown that the activation energy of the ordering process agrees quite well with the activation energy of the Mn self-diffusion process.

Athermally photoreduced graphene oxides for three-dimensional holographic images

PubMed Central

Li, Xiangping; Ren, Haoran; Chen, Xi; Liu, Juan; Li, Qin; Li, Chengmingyue; Xue, Gaolei; Jia, Jia; Cao, Liangcai; Sahu, Amit; Hu, Bin; Wang, Yongtian; Jin, Guofan; Gu, Min

2015-01-01

The emerging graphene-based material, an atomic layer of aromatic carbon atoms with exceptional electronic and optical properties, has offered unprecedented prospects for developing flat two-dimensional displaying systems. Here, we show that reduced graphene oxide enabled write-once holograms for wide-angle and full-colour three-dimensional images. This is achieved through the discovery of subwavelength-scale multilevel optical index modulation of athermally reduced graphene oxides by a single femtosecond pulsed beam. This new feature allows for static three-dimensional holographic images with a wide viewing angle up to 52 degrees. In addition, the spectrally flat optical index modulation in reduced graphene oxides enables wavelength-multiplexed holograms for full-colour images. The large and polarization-insensitive phase modulation over π in reduced graphene oxide composites enables to restore vectorial wavefronts of polarization discernible images through the vectorial diffraction of a reconstruction beam. Therefore, our technique can be leveraged to achieve compact and versatile holographic components for controlling light. PMID:25901676

A convenient method for large-scale STM mapping of freestanding atomically thin conductive membranes

NASA Astrophysics Data System (ADS)

Uder, B.; Hartmann, U.

2017-06-01

Two-dimensional atomically flat sheets with a high flexibility are very attractive as ultrathin membranes but are also inherently challenging for microscopic investigations. We report on a method using Scanning Tunneling Microscopy (STM) under ultra-high vacuum conditions for large-scale mapping of several-micrometer-sized freestanding single and multilayer graphene membranes. This is achieved by operating the STM at unusual parameters. We found that large-scale scanning on atomically thin membranes delivers valuable results using very high tip-scan speeds combined with high feedback-loop gain and low tunneling currents. The method ultimately relies on the particular behavior of the freestanding membrane in the STM which is much different from that of a solid substrate.

Cellulose Perversions

PubMed Central

Canejo, João P.; Godinho, Maria H.

2013-01-01

Cellulose micro/nano-fibers can be produced by electrospinning from liquid crystalline solutions. Scanning electron microscopy (SEM), as well as atomic force microscopy (AFM) and polarizing optical microscopy (POM) measurements showed that cellulose-based electrospun fibers can curl and twist, due to the presence of an off-core line defect disclination, which was present when the fibers were prepared. This permits the mimicking of the shapes found in many systems in the living world, e.g., the tendrils of climbing plants, three to four orders of magnitude larger. In this work, we address the mechanism that is behind the spirals’ and helices’ appearance by recording the trajectories of the fibers toward diverse electrospinning targets. The intrinsic curvature of the system occurs via asymmetric contraction of an internal disclination line, which generates different shrinkages of the material along the fiber. The completely different instabilities observed for isotropic and anisotropic electrospun solutions at the exit of the needle seem to corroborate the hypothesis that the intrinsic curvature of the material is acquired during liquid crystalline sample processing inside the needle. The existence of perversions, which joins left and right helices, is also investigated by using suspended, as well as flat, targets. Possible routes of application inspired from the living world are addressed. PMID:28809215

Seed-Mediated Growth of Gold Nanocrystals: Changes to the Crystallinity or Morphology as Induced by the Treatment of Seeds with a Sulfur Species

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

Zheng, Yiqun; Luo, Ming; Tao, Jing

We report our observation of changes to the crystallinity or morphology during seed-mediated growth of Au nanocrystals. When single-crystal Au seeds with a spherical or rod-like shape were treated with a chemical species such as S₂O₃²⁻ ions, twin defects were developed during the growth process to generate multiply twinned nanostructures. X-ray photoelectron spectroscopy analysis indicated that the S₂O₃²⁻ ions were chemisorbed on the surfaces of the seeds during the treatment. The chemisorbed S₂O₃²⁻ ions somehow influenced the crystallization of Au atoms added onto the surface during a growth process, leading to the formation of twin defects. In contrast to themore » spherical and rod-like Au seeds, the single-crystal structure was retained to generate a concave morphology when single-crystal Au seeds with a cubic or octahedral shape were used for a similar treatment and then seed-mediated growth. The different outcomes are likely related to the difference in spatial distribution of S₂O₃²⁻ ions chemisorbed on the surface of a seed. This approach based on surface modification is potentially extendable to other noble metals for engineering the crystallinity and morphology of nanocrystals formed via seed-mediated growth.« less

Seed-Mediated Growth of Gold Nanocrystals: Changes to the Crystallinity or Morphology as Induced by the Treatment of Seeds with a Sulfur Species

DOE PAGES

Zheng, Yiqun; Luo, Ming; Tao, Jing; ...

2014-12-11

We report our observation of changes to the crystallinity or morphology during seed-mediated growth of Au nanocrystals. When single-crystal Au seeds with a spherical or rod-like shape were treated with a chemical species such as S₂O₃²⁻ ions, twin defects were developed during the growth process to generate multiply twinned nanostructures. X-ray photoelectron spectroscopy analysis indicated that the S₂O₃²⁻ ions were chemisorbed on the surfaces of the seeds during the treatment. The chemisorbed S₂O₃²⁻ ions somehow influenced the crystallization of Au atoms added onto the surface during a growth process, leading to the formation of twin defects. In contrast to themore » spherical and rod-like Au seeds, the single-crystal structure was retained to generate a concave morphology when single-crystal Au seeds with a cubic or octahedral shape were used for a similar treatment and then seed-mediated growth. The different outcomes are likely related to the difference in spatial distribution of S₂O₃²⁻ ions chemisorbed on the surface of a seed. This approach based on surface modification is potentially extendable to other noble metals for engineering the crystallinity and morphology of nanocrystals formed via seed-mediated growth.« less

Behavior of the potential-induced degradation of photovoltaic modules fabricated using flat mono-crystalline silicon cells with different surface orientations

NASA Astrophysics Data System (ADS)

Yamaguchi, Seira; Masuda, Atsushi; Ohdaira, Keisuke

2016-04-01

This paper deals with the dependence of the potential-induced degradation (PID) of flat, p-type mono-crystalline silicon solar cell modules on the surface orientation of solar cells. The investigated modules were fabricated from p-type mono-crystalline silicon cells with a (100) or (111) surface orientation using a module laminator. PID tests were performed by applying a voltage of -1000 V to shorted module interconnector ribbons with respect to an Al plate placed on the cover glass of the modules at 85 °C. A decrease in the parallel resistance of the (100)-oriented cell modules is more significant than that of the (111)-oriented cell modules. Hence, the performance of the (100)-oriented-cell modules drastically deteriorates, compared with that of the (111)-oriented-cell modules. This implies that (111)-oriented cells offer a higher PID resistance.

On the tungsten single crystal coatings achieved by chemical vapor transportation deposition

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

Shi, J.Q.; Shen, Y.B.; Yao, S.Y.

2016-12-15

The tungsten single crystal has many excellent properties, namely a high melting point, high anti-creeping strength. Chemical vapor transportation deposition (CVTD) is a possible approach to achieve large-sized W single crystals for high-temperature application such as the cathode of a thermionic energy converter. In this work, CVTD W coatings were deposited on the monocrystalline molybdenum substrate (a tube with < 111 > axial crystalline orientation) using WCl{sub 6} as a transport medium. The microstructures of the coatings were investigated by a scanning electron microscope (SEM) and electron backscatter diffraction (EBSD). The as-deposited coatings are hexagonal prisms—rough surfaces perpendicular to with alternating hill-like bulges and pits at the side edges of the prisms, and flat surfaces perpendicular to < 112 > with arc-shaped terraces at the side faces. This can be explained by two-dimensional nucleation -mediated lateral growth model. Some parts of the coatings contain hillocks of an exotic morphology (noted as “abnormal growth”). The authors hypothesize that the abnormal growth is likely caused by the defects of the Mo substrate, which facilitate W nucleation sites, cause orientation difference, and may even form boundaries in the coatings. A dislocation density of 10{sup 6} to 10{sup 7} (counts/cm{sup 2}) was revealed by an etch-pit method and synchrotron X-ray diffraction. As the depositing temperature rises, the dislocation density decreases, and no sub-boundaries are found on samples deposited over 1300 °C, as a result of atom diffusion and dislocation climbing. - Highlights: •The varied growth rate causes the different morphologies of different planes. •The W coating is a single crystal when only single hillocks appear. •The (110) plane tends to have the lowest dislocation density. •The dislocation density tends to decrease as the temperature increases.« less

Non-Destructive Study of Bulk Crystallinity and Elemental Composition of Natural Gold Single Crystal Samples by Energy-Resolved Neutron Imaging

PubMed Central

Tremsin, Anton S.; Rakovan, John; Shinohara, Takenao; Kockelmann, Winfried; Losko, Adrian S.; Vogel, Sven C.

2017-01-01

Energy-resolved neutron imaging enables non-destructive analyses of bulk structure and elemental composition, which can be resolved with high spatial resolution at bright pulsed spallation neutron sources due to recent developments and improvements of neutron counting detectors. This technique, suitable for many applications, is demonstrated here with a specific study of ~5–10 mm thick natural gold samples. Through the analysis of neutron absorption resonances the spatial distribution of palladium (with average elemental concentration of ~0.4 atom% and ~5 atom%) is mapped within the gold samples. At the same time, the analysis of coherent neutron scattering in the thermal and cold energy regimes reveals which samples have a single-crystalline bulk structure through the entire sample volume. A spatially resolved analysis is possible because neutron transmission spectra are measured simultaneously on each detector pixel in the epithermal, thermal and cold energy ranges. With a pixel size of 55 μm and a detector-area of 512 by 512 pixels, a total of 262,144 neutron transmission spectra are measured concurrently. The results of our experiments indicate that high resolution energy-resolved neutron imaging is a very attractive analytical technique in cases where other conventional non-destructive methods are ineffective due to sample opacity. PMID:28102285

Controlled synthesis of organic single-crystalline nanowires via the synergy approach of the bottom-up/top-down processes.

PubMed

Zhuo, Ming-Peng; Zhang, Ye-Xin; Li, Zhi-Zhou; Shi, Ying-Li; Wang, Xue-Dong; Liao, Liang-Sheng

2018-03-15

The controlled fabrication of organic single-crystalline nanowires (OSCNWs) with a uniform diameter in the nanoscale via the bottom-up approach, which is just based on weak intermolecular interaction, is a great challenge. Herein, we utilize the synergy approach of the bottom-up and the top-down processes to fabricate OSCNWs with diameters of 120 ± 10 nm through stepwise evolution processes. Specifically, the evolution processes vary from the self-assembled organic micro-rods with a quadrangular pyramid-like end-structure bounded with {111}s and {11-1}s crystal planes to the "top-down" synthesized organic micro-rods with the flat cross-sectional {002}s plane, to the organic micro-tubes with a wall thickness of ∼115 nm, and finally to the organic nanowires. Notably, the anisotropic etching process caused by the protic solvent molecules (such as ethanol) is crucial for the evolution of the morphology throughout the whole top-down process. Therefore, our demonstration opens a new avenue for the controlled-fabrication of organic nanowires, and also contributes to the development of nanowire-based organic optoelectronics such as organic nanowire lasers.

Quantum Conductance in Metal Nanowires

NASA Astrophysics Data System (ADS)

Ugarte, Daniel

2004-03-01

Quantum Conductance in Metal Nanowires D. Ugarte Brazilian National Synchrotron Light Laboratory C.P. 6192, 13084-971 Campinas SP, Brazil. Electrical transport properties of metallic nanowires (NWs) have received great attention due to their quantum conductance behavior. Atomic scale wires can be generated by stretching metal contacts; during the elongation and just before rupture, the NW conductance shows flat plateaus and abrupt jumps of approximately a conductance quantum. In this experiments, both the NW atomic arrangement and conductance change simultaneously, making difficult to discriminate electronic and structural effects. In this work, the atomic structure of NWs was studied by time-resolved in situ experiments in a high resolution transmission electron microscope, while their electrical properties using an UHV mechanically controllable break junction (MCBJ). From the analysis of numerous HRTEM images and videos, we have deduced that metal (Au, Ag, Pt, etc.) junctions generated by tensile deformation are crystalline and free of defects. The neck structure is strongly dependent on the surface properties of the analyzed metal, this was verified by comparing different metal NWs (Au, Ag, Cu), which have similar atomic structure (FCC), but show very different faceting patterns. The correlation between the observed structural and transport properties of NW points out that the quantum conductance behavior is defined by preferred atomic arrangement at the narrowest constriction. In the case of magnetic (ex. Fe,Co,Ni) or quasi-magnetic (ex. Pd) wires, we have observed that one-atom-thick structures show a conductance of half the quantum as expected for a fully spin polarized current. This phenomenon seems to occur spontaneously for magnetic suspended atom-chains in zero magnetic field and at room temperature. These results open new opportunities for spin control in nanostructures. Funded by FAPESP, LNLS and CNPq.

Investigations of structural defects, crystalline perfection, metallic impurity concentration and optical quality of flat-top KDP crystal

NASA Astrophysics Data System (ADS)

Sharma, S. K.; Verma, Sunil; Singh, Yeshpal; Bartwal, K. S.; Tiwari, M. K.; Lodha, G. S.; Bhagavannarayana, G.

2015-08-01

KDP crystal grown using flat-top technique has been characterized using X-ray and optical techniques with the aim of correlating the defects structure and impurity concentration in the crystal with its optical properties. Crystallographic defects were investigated using X-ray topography revealing linear and arc like chains of dislocations and to conclude that defects do not originate from the flat-top part of the crystal. Etching was performed to quantify dislocation defects density. The crystalline perfection of the crystal was found to be high as the FWHM of the rocking curves measured at several locations was consistently low 6-9 arc s. The concentration of Fe metallic impurity quantified using X-ray fluorescence technique was approximately 5 times lower in the flat-top part which falls in pyramidal growth sector as compared to the region near to the seed which lies in prismatic sector. The spectrophotometric characterization for plates cut normal to different crystallographic directions in the flat-top potassium dihydrogen phosphate (FT-KDP) crystal was performed to understand the influence of metallic impurity distribution and growth sectors on the optical transmittance. The transmittance of the FT-KDP crystal at 1064 nm and its higher harmonics (2nd, 3rd, 4th and 5th) was determined from the measured spectra and the lower transmission in the UV region was attributed to increased absorption by Fe metallic impurity at these wavelengths. The results are in agreement with the results obtained using X-ray fluorescence and X-ray topography. Birefringence and Mach-Zehnder interferometry show that except for the region near to the seed crystal the optical homogeneity of the entire crystal was good. The laser-induced damage threshold (LDT) values are in the range 2.4-3.9 GW/cm2. The LDT of the plate taken from the flat-top region is higher than that from the bottom of the crystal, indicating that the flat-top technique has good optical quality and is comparable to those reported using rapid growth technique. The results indicate that the structural defects, crystalline quality and impurity concentration have a correlation with the optical properties of the FT-KDP crystal.

Surface modifications of crystal-ion-sliced LiNbO3 thin films by low energy ion irradiations

NASA Astrophysics Data System (ADS)

Bai, Xiaoyuan; Shuai, Yao; Gong, Chaoguan; Wu, Chuangui; Luo, Wenbo; Böttger, Roman; Zhou, Shengqiang; Zhang, Wanli

2018-03-01

Single crystalline 128°Y-cut LiNbO3 thin films with a thickness of 670 nm are fabricated onto Si substrates by means of crystal ion slicing (CIS) technique, adhesive wafer bonding using BCB as the medium layer to alleviate the large thermal coefficient mismatch between LiNbO3 and Si, and the X-ray diffraction pattern indicates the exfoliated thin films have good crystalline quality. The LiNbO3 thin films are modified by low energy Ar+ irradiation, and the surface roughness of the films is decreased from 8.7 nm to 3.4 nm. The sputtering of the Ar+ irradiation is studied by scanning electron microscope, atomic force microscope and X-ray photoelectron spectroscopy, and the results show that an amorphous layer exists at the surface of the exfoliated film, which can be quickly removed by Ar+ irradiation. A two-stage etching mechanism by Ar+ irradiation is demonstrated, which not only establishes a new non-contact surface polishing method for the CIS-fabricated single crystalline thin films, but also is potentially useful to remove the residue damage layer produced during the CIS process.

High quality atomically thin PtSe2 films grown by molecular beam epitaxy

NASA Astrophysics Data System (ADS)

Yan, Mingzhe; Wang, Eryin; Zhou, Xue; Zhang, Guangqi; Zhang, Hongyun; Zhang, Kenan; Yao, Wei; Lu, Nianpeng; Yang, Shuzhen; Wu, Shilong; Yoshikawa, Tomoki; Miyamoto, Koji; Okuda, Taichi; Wu, Yang; Yu, Pu; Duan, Wenhui; Zhou, Shuyun

2017-12-01

Atomically thin PtSe2 films have attracted extensive research interests for potential applications in high-speed electronics, spintronics and photodetectors. Obtaining high quality thin films with large size and controlled thickness is critical. Here we report the first successful epitaxial growth of high quality PtSe2 films by molecular beam epitaxy. Atomically thin films from 1 ML to 22 ML have been grown and characterized by low-energy electron diffraction, Raman spectroscopy and x-ray photoemission spectroscopy. Moreover, a systematic thickness dependent study of the electronic structure is revealed by angle-resolved photoemission spectroscopy (ARPES), and helical spin texture is revealed by spin-ARPES. Our work provides new opportunities for growing large size single crystalline films to investigate the physical properties and potential applications of PtSe2.

A method for distinguishing between propagons, diffusions, and locons

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

Seyf, Hamid Reza; Henry, Asegun; School of Materials Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332

2016-07-14

The majority of intuition on phonon transport has been derived from studies of homogenous crystalline solids, where the atomic composition and structure are periodic. For this specific class of materials, the solutions to the equations of motions for the atoms (in the harmonic limit) result in plane wave modulated velocity fields for the normal modes of vibration. However, it has been known for several decades that whenever a system lacks periodicity, either compositional or structural, the normal modes of vibration can still be determined (in the harmonic limit), but the solutions take on different characteristics and many modes may notmore » be plane wave modulated. Previous work has classified the types of vibrations into three primary categories, namely, propagons, diffusions, and locons. One can use the participation ratio to distinguish locons, from propagons and diffusons, which measures the extent to which a mode is localized. However, distinguishing between propagons and diffusons has remained a challenge, since both are spatially delocalized. Here, we present a new method that quantifies the extent to which a mode's character corresponds to a propagating mode, e.g., exhibits plane wave modulation. This then allows for clear and quantitative distinctions between propagons and diffusons. By resolving this issue quantitatively, one can now automate the classification of modes for any arbitrary material or structure, subject to a single constraint that the atoms must vibrate stably around their respective equilibrium sites. Several example test cases are studied including crystalline silicon and germanium, crystalline silicon with different defect concentrations, as well as amorphous silicon, germanium, and silica.« less

Quantum oscillations of nitrogen atoms in uranium nitride

NASA Astrophysics Data System (ADS)

Aczel, A. A.; Granroth, G. E.; MacDougall, G. J.; Buyers, W. J. L.; Abernathy, D. L.; Samolyuk, G. D.; Stocks, G. M.; Nagler, S. E.

2012-10-01

The vibrational excitations of crystalline solids corresponding to acoustic or optic one-phonon modes appear as sharp features in measurements such as neutron spectroscopy. In contrast, many-phonon excitations generally produce a complicated, weak and featureless response. Here we present time-of-flight neutron scattering measurements for the binary solid uranium nitride, showing well-defined, equally spaced, high-energy vibrational modes in addition to the usual phonons. The spectrum is that of a single atom, isotropic quantum harmonic oscillator and characterizes independent motions of light nitrogen atoms, each found in an octahedral cage of heavy uranium atoms. This is an unexpected and beautiful experimental realization of one of the fundamental, exactly solvable problems in quantum mechanics. There are also practical implications, as the oscillator modes must be accounted for in the design of generation IV nuclear reactors that plan to use uranium nitride as a fuel.

Quantum oscillations of nitrogen atoms in uranium nitride.

PubMed

Aczel, A A; Granroth, G E; Macdougall, G J; Buyers, W J L; Abernathy, D L; Samolyuk, G D; Stocks, G M; Nagler, S E

2012-01-01

The vibrational excitations of crystalline solids corresponding to acoustic or optic one-phonon modes appear as sharp features in measurements such as neutron spectroscopy. In contrast, many-phonon excitations generally produce a complicated, weak and featureless response. Here we present time-of-flight neutron scattering measurements for the binary solid uranium nitride, showing well-defined, equally spaced, high-energy vibrational modes in addition to the usual phonons. The spectrum is that of a single atom, isotropic quantum harmonic oscillator and characterizes independent motions of light nitrogen atoms, each found in an octahedral cage of heavy uranium atoms. This is an unexpected and beautiful experimental realization of one of the fundamental, exactly solvable problems in quantum mechanics. There are also practical implications, as the oscillator modes must be accounted for in the design of generation IV nuclear reactors that plan to use uranium nitride as a fuel.

Correspondence: Reply to ‘Phantom phonon localization in relaxors’

DOE PAGES

Manley, Michael E.; Abernathy, Douglas L.; Budai, John D.

2017-12-05

The Correspondence by Gehring et al. mistakes Anderson phonon localization for the concept of an atomic-scale local mode. An atomic-scale local mode refers to a single atom vibrating on its own within a crystal. Such a local mode will have an almost flat intensity profile, but this is not the same as phonon localization. Anderson localization is a wave interference effect in a disordered system that results in waves becoming spatially localized. The length scale of the localized waves is set by the wavelength, which is approximately 2 nm in this case. This larger length scale in real space meansmore » narrower intensity profiles in reciprocal space. Here, we conclude that the claims in the Correspondence by Gehring et al. are incorrect because they mistakenly assume that the length scale for Anderson localization is atomic, and because the experimental observations rule out multiple scattering as the origin.« less

Correspondence: Reply to ‘Phantom phonon localization in relaxors’

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

Manley, Michael E.; Abernathy, Douglas L.; Budai, John D.

The Correspondence by Gehring et al. mistakes Anderson phonon localization for the concept of an atomic-scale local mode. An atomic-scale local mode refers to a single atom vibrating on its own within a crystal. Such a local mode will have an almost flat intensity profile, but this is not the same as phonon localization. Anderson localization is a wave interference effect in a disordered system that results in waves becoming spatially localized. The length scale of the localized waves is set by the wavelength, which is approximately 2 nm in this case. This larger length scale in real space meansmore » narrower intensity profiles in reciprocal space. Here, we conclude that the claims in the Correspondence by Gehring et al. are incorrect because they mistakenly assume that the length scale for Anderson localization is atomic, and because the experimental observations rule out multiple scattering as the origin.« less

Edge-Controlled Growth and Etching of Two-Dimensional GaSe Monolayers

DOE PAGES

Li, Xufan; Dong, Jichen; Idrobo, Juan C.; ...

2016-12-07

Understanding the atomistic mechanisms governing the growth of two-dimensional (2D) materials is of great importance in guiding the synthesis of wafer-sized, single-crystalline, high-quality 2D crystals and heterostructures. Etching, in many cases regarded as the reverse process of material growth, has been used to study the growth kinetics of graphene. In this paper, we explore a growth–etching–regrowth process of monolayer GaSe crystals, including single-crystalline triangles and irregularly shaped domains formed by merged triangles. We show that the etching begins at a slow rate, creating triangular, truncated triangular, or hexagonally shaped holes that eventually evolve to exclusively triangles that are rotated 60°more » with respect to the crystalline orientation of the monolayer triangular crystals. The regrowth occurs much faster than etching, reversibly filling the etched holes and then enlarging the size of the monolayer crystals. A theoretical model developed based on kinetic Wulff construction (KWC) theory and density functional theory (DFT) calculations accurately describe the observed morphology evolution of the monolayer GaSe crystals and etched holes during the growth and etching processes, showing that they are governed by the probability of atom attachment/detachment to/from different types of edges with different formation energies of nucleus/dents mediated by chemical potential difference Δμ between Ga and Se. Finally, our growth–etching–regrowth study provides not only guidance to understand the growth mechanisms of 2D binary crystals but also a potential method for the synthesis of large, shape-controllable, high-quality single-crystalline 2D crystals and their lateral heterostructures.« less

Investigation of trapping levels in p-type Zn3P2 nanowires using transport and optical properties

NASA Astrophysics Data System (ADS)

Lombardi, G. A.; de Oliveira, F. M.; Teodoro, M. D.; Chiquito, A. J.

2018-05-01

Here, we report the synthesis and structural characterization of high-quality Zn3P2 nanowires via chemical vapour deposition. Structural and morphological characterization studies revealed a reliable growth process of long, uniform, and single-crystalline nanowires. From temperature dependent transport and photoluminescence measurements, we have observed the contribution of different acceptor levels (15, 50, 70, 90, and 197 meV) to the conduction mechanisms. These levels were associated with zinc vacancies and phosphorous interstitial atoms which assigned a p-type character to this semiconductor. From time resolved photoluminescence experiments, a 91 ps lifetime decay was found. Such a fast lifetime decay is in agreement with the exciton transition along the bulk emission from high quality crystalline nanowires.

Controllable Growth of Large-Size Crystalline MoS2 and Resist-Free Transfer Assisted with a Cu Thin Film.

PubMed

Lin, Ziyuan; Zhao, Yuda; Zhou, Changjian; Zhong, Ren; Wang, Xinsheng; Tsang, Yuen Hong; Chai, Yang

2015-12-21

Two-dimensional MoS2 is a promising material for future nanoelectronics and optoelectronics. It has remained a great challenge to grow large-size crystalline and high surface coverage monolayer MoS2. In this work, we investigate the controllable growth of monolayer MoS2 evolving from triangular flakes to continuous thin films by optimizing the concentration of gaseous MoS2, which has been shown a both thermodynamic and kinetic growth factor. A single-crystal monolayer MoS2 larger than 300 μm was successfully grown by suppressing the nuclei density and supplying sufficient source. Furthermore, we present a facile process of transferring the centimeter scale MoS2 assisted with a copper thin film. Our results show the absence of observable residues or wrinkles after we transfer MoS2 from the growth substrates onto flat substrates using this technique, which can be further extended to transfer other two-dimensional layered materials.

Controllable Growth of Large-Size Crystalline MoS2 and Resist-Free Transfer Assisted with a Cu Thin Film

NASA Astrophysics Data System (ADS)

Lin, Ziyuan; Zhao, Yuda; Zhou, Changjian; Zhong, Ren; Wang, Xinsheng; Tsang, Yuen Hong; Chai, Yang

2015-12-01

Two-dimensional MoS2 is a promising material for future nanoelectronics and optoelectronics. It has remained a great challenge to grow large-size crystalline and high surface coverage monolayer MoS2. In this work, we investigate the controllable growth of monolayer MoS2 evolving from triangular flakes to continuous thin films by optimizing the concentration of gaseous MoS2, which has been shown a both thermodynamic and kinetic growth factor. A single-crystal monolayer MoS2 larger than 300 μm was successfully grown by suppressing the nuclei density and supplying sufficient source. Furthermore, we present a facile process of transferring the centimeter scale MoS2 assisted with a copper thin film. Our results show the absence of observable residues or wrinkles after we transfer MoS2 from the growth substrates onto flat substrates using this technique, which can be further extended to transfer other two-dimensional layered materials.

Effect of Zn and Te beam intensity upon the film quality of ZnTe layers on severely lattice mismatched sapphire substrates by molecular beam epitaxy

NASA Astrophysics Data System (ADS)

Nakasu, Taizo; Sun, W.; Kobayashi, M.; Asahi, T.

2017-06-01

Zinc telluride layers were grown on highly-lattice-mismatched sapphire substrates by molecular beam epitaxy, and their crystallographic properties were studied by means of X-ray diffraction pole figures. The crystal quality of the ZnTe thin film was further studied by scanning electron microscopy, X-ray rocking curves and low-temperature photoluminescence measurements. These methods show that high-crystallinity (111)-oriented single domain ZnTe layers with the flat surface and good optical properties are realized when the beam intensity ratio of Zn and Te beams is adjusted. The migration of Zn and Te was inhibited by excess surface material and cracks were appeared. In particular, excess Te inhibited the formation of a high-crystallinity ZnTe film. The optical properties of the ZnTe layer revealed that the exciton-related features were dominant, and therefore the film quality was reasonably high even though the lattice constants and the crystal structures were severely mismatched.

Electroplating and magnetostructural characterization of multisegmented Co54Ni46/Co85Ni15 nanowires from single electrochemical bath in anodic alumina templates

PubMed Central

2013-01-01

Highly hexagonally ordered hard anodic aluminum oxide membranes, which have been modified by a thin cover layer of SiO2 deposited by atomic layer deposition method, were used as templates for the synthesis of electrodeposited magnetic Co-Ni nanowire arrays having diameters of around 180 to 200 nm and made of tens of segments with alternating compositions of Co54Ni46 and Co85Ni15. Each Co-Ni single segment has a mean length of around 290 nm for the Co54Ni46 alloy, whereas the length of the Co85Ni15 segments was around 430 nm. The composition and crystalline structure of each Co-Ni nanowire segment were determined by transmission electron microscopy and selected area electron diffraction techniques. The employed single-bath electrochemical nanowire growth method allows for tuning both the composition and crystalline structure of each individual Co-Ni segment. The room temperature magnetic behavior of the multisegmented Co-Ni nanowire arrays is also studied and correlated with their structural and morphological properties. PMID:23735184

Mesoscale martensitic transformation in single crystals of topological defects

PubMed Central

Martínez-González, José A.; Ramírez-Hernández, Abelardo; Zhou, Ye; Sadati, Monirosadat; Zhang, Rui; Nealey, Paul F.; de Pablo, Juan J.

2017-01-01

Liquid-crystal blue phases (BPs) are highly ordered at two levels. Molecules exhibit orientational order at nanometer length scales, while chirality leads to ordered arrays of double-twisted cylinders over micrometer scales. Past studies of polycrystalline BPs were challenged by the existence of grain boundaries between randomly oriented crystalline nanodomains. Here, the nucleation of BPs is controlled with precision by relying on chemically nanopatterned surfaces, leading to macroscopic single-crystal BP specimens where the dynamics of mesocrystal formation can be directly observed. Theory and experiments show that transitions between two BPs having a different network structure proceed through local reorganization of the crystalline array, without diffusion of the double-twisted cylinders. In solid crystals, martensitic transformations between crystal structures involve the concerted motion of a few atoms, without diffusion. The transformation between BPs, where crystal features arise in the submicron regime, is found to be martensitic in nature when one considers the collective behavior of the double-twist cylinders. Single-crystal BPs are shown to offer fertile grounds for the study of directed crystal nucleation and the controlled growth of soft matter. PMID:28874557

Large Thermal Motion in Halide Perovskites

DOE PAGES

Tyson, T. A.; Gao, W.; Chen, Y. -S.; ...

2017-08-24

Solar cells based on hybrid perovskites have shown high efficiency while possessing simple processing methods. To gain a fundamental understanding of their properties on an atomic level, we investigate single crystals of CH 3NH 3PbI 3 with a narrow transition (~5 K) near 327 K. Temperature dependent structural measurements reveal a persistent tetragonal structure with smooth changes in the atomic displacement parameters (ADPs) on crossing T*. We show that the ADPs for I ions yield extended flat regions in the potential wells consistent with the measured large thermal expansion parameter. Molecular dynamics simulations reveal that this material exhibits significant asymmetriesmore » in the Pb-I pair distribution functions. We also show that the intrinsically enhanced freedom of motion of the iodine atoms enables large deformations. This flexibility (softness) of the atomic structure results in highly localized atomic relaxation about defects and hence accounts for both the high carrier mobility as well as the structural instability.« less

Non-patchy strategy for inter-atomic distances from Extended X-ray Absorption Fine Structure

PubMed Central

Xu, Gu; Li, Guifang; LI, Xianya; Liang, Yi; Feng, Zhechuan

2017-01-01

Extended X-ray Absorption Fine Structure (EXAFS) has been one of the few structural probes available for crystalline, non-crystalline and even highly disordered specimens. However, the data analysis involves a patchy and tinkering process, including back-and-forth fitting and filtering, leading to ambiguous answers sometimes. Here we try to resolve this long standing problem, to extract the inter-atomic distances from the experimental data by a single step minimization, in order to replace the tedious and tinkering process. The new strategy is built firmly by the mathematical logic, and made straightforward and undeniable. The finding demonstrates that it is possible to break off from the traditional patchy model fitting, and to remove the logical confusion of a priori prediction of the structure to be matched with experimental data, making it a much more powerful technique than the existing methods. The new method is expected to benefit EXAFS users covering all disciplines. Also, it is anticipated that the current work to be the motivation and inspiration to the further efforts. PMID:28181529

Growth of Bi2Se3 topological insulator thin film on Ge(1 1 1) substrate

NASA Astrophysics Data System (ADS)

Kim, Seungyeon; Lee, Sangsoo; Woo, Jeongseok; Lee, Geunseop

2018-02-01

Atomically smooth, single crystalline Bi2Se3 thin films were grown on a Ge(1 1 1) substrate using molecular beam epitaxy. Crystallinities of both the surface and the bulk as well as the stoichiometry of the grown film were characterized by using low-energy electron diffraction, scanning tunneling microscopy, X-ray diffraction, and photoelectron spectroscopies. Hexagonal atomic structures, quintuple layer steps observed in STM images confirmed that the Bi2Se3 film with a (0 0 0 1) surface was grown. Diffraction peak positions as well as the chemical composition determined from the core-level photoelectron spectra coincide well with those expected for the Bi2Se3 crystal. The surface state with a Dirac cone was observed in the valence photoelectron spectra, which also support that a high-quality Bi2Se3 film was grown on the Ge(1 1 1) substrate. The interface between Ge(1 1 1) and Bi2Se3(0 0 0 1) is expected to be abrupt due to the small lattice between them.

Theory of Wavelet-Based Coarse-Graining Hierarchies for Molecular Dynamics

DTIC Science & Technology

2017-04-01

resolution. ............................................... 15 Fig. 6 Fourier transform of the y-component of 1,000 atoms in crystalline PE (100,800 atoms...of magnitude of optimal representation. . 16 Fig. 7 Top row: Fourier transform of the y-component of a 100,800 atom crystalline PE sampled at 1 fs. 3... transform of the z-component of alanine dipeptide in vacuum excluding zero frequency to allow detail at other frequencies. MD at 500 K and 1 atm. Left

Effect of Pr3+doping on key properties of CdO thin films deposited by spray pyrolysis using perfume atomizer

NASA Astrophysics Data System (ADS)

Ravikumar, M.; Chandramohan, R.; Kumar, K. Deva Arun; Valanarasu, S.; Kathalingam, A.; Ganesh, V.; Shkir, Mohd.; AlFaify, S.; Algarni, H.

2018-07-01

High quality Cadmium oxide thin films doped with Praseodymium (Pr) were prepared using perfume atomizer based spray pyrolysis technique at substrate temperature near 350 °C. Structural analysis of films was examined by XRD and confirmed that the films are cubic in structure. All un-doped and doped films were good crystalline in nature with smooth and flat surface without significant modifications owed to doping. Optical transmittances of doped films was decrease in the visible and IR range with increasing Pr doping concentration. Band gap widened from 2.42 to 2.20 eV when doped with Pr from 0 to 5 at. %. In addition, the photoluminescence property of the films was also observed. Further, the electrical studies were performed on pure and doped samples Viz., the electrical resistivity, carrier concentration (ρ) and Hall mobility (μ). It confirmed that the deposited films has good structural environments in terms of grain size, absolute stress correspond and low resistivity. Current-voltage measurements on the nanostructured Al/Pr-nCdO/p-Si/Al device showed a non-linear electric characteristics indicating diode like behavior.

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NASA Astrophysics Data System (ADS)

2009-07-01

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A theoretical study for mechanical contact between carbon nanotubes

NASA Astrophysics Data System (ADS)

Takagi, Yoshiteru; Uda, Tsuyoshi; Ohno, Takahisa

2005-03-01

We have theoretically investigated motions of single-walled carbon nanotubes (SWNTs) which are mounted on a flat substrate layer of SWNTs by tight-binding molecular dynamics simulations. One of the most interesting motions is the conversion of force and torque, where the force and torque acting initially on the mounted tube finally results in the lateral motion and rolling of the supporting tubes in the substrate. This motion is well understood in terms of the total energy surface of the SWNT/SWNT system. It is suggested that an undulation of the total energy surface plays a role as an atomic-scale gear tooth in the field of nanomechanics, in spite of the atomically smooth surface of SWNT.

Scanning Tunneling Spectroscopy of Potassium on Graphene

NASA Astrophysics Data System (ADS)

Cormode, Daniel; Leroy, Brian; Yankowitz, Matthew

2012-02-01

We investigate the effect of charged impurities on the electronic properties of large single crystal CVD grown graphene using scanning tunneling microscopy. Mono- and multilayer crystals were prepared by transferring graphene from copper onto exfoliated boron nitride flakes on 300 nm SiO2 substrates. The boron nitride provides an ultra flat surface for the graphene. Potassium atoms are controllably deposited on the graphene at low temperature by heating a nearby getter source. Scanning tunneling spectroscopy and transport measurements were performed in ultra high vacuum at 4.5 K. Transport measurements demonstrate the shifting of the Dirac point as the samples are doped, while STM measurements demonstrate the size, arrangement and local electronic influence of the potassium atoms.

Effect of gradual ordering of Ge/Sb atoms on chemical bonding: A proposed mechanism for the formation of crystalline Ge2Sb2Te5

NASA Astrophysics Data System (ADS)

Singh, Janpreet; Singh, Gurinder; Kaura, Aman; Tripathi, S. K.

2018-04-01

Using first principle calculations, we study the atomic arrangement and bonding mechanism in the crystalline phase of Ge2Sb2Te5 (GST). It is found that the stability of GST depends on the gradual ordering of Ge/Sb atoms. The configurations with different concentration of Ge/Sb in layers have been analyzed by the partial density of state, electron localization function and Bader charge distribution. The s and p-states of Ge atom alter with different stacking configurations but there is no change in Sb and Te atom states. Our findings show that the bonding between Ge-Te is not only responsible for the stability of GST alloy but can also predict which composition can show generic features of phase change material. As the number of Ge atoms near to vacancy layer decreases, Ge donates more charge. A growth model has been proposed for the formation of crystalline phase which justifies the structure models proposed in the literature.

Approaching the ideal elastic strain limit in silicon nanowires

PubMed Central

Zhang, Hongti; Tersoff, Jerry; Xu, Shang; Chen, Huixin; Zhang, Qiaobao; Zhang, Kaili; Yang, Yong; Lee, Chun-Sing; Tu, King-Ning; Li, Ju; Lu, Yang

2016-01-01

Achieving high elasticity for silicon (Si) nanowires, one of the most important and versatile building blocks in nanoelectronics, would enable their application in flexible electronics and bio-nano interfaces. We show that vapor-liquid-solid–grown single-crystalline Si nanowires with diameters of ~100 nm can be repeatedly stretched above 10% elastic strain at room temperature, approaching the theoretical elastic limit of silicon (17 to 20%). A few samples even reached ~16% tensile strain, with estimated fracture stress up to ~20 GPa. The deformations were fully reversible and hysteresis-free under loading-unloading tests with varied strain rates, and the failures still occurred in brittle fracture, with no visible sign of plasticity. The ability to achieve this “deep ultra-strength” for Si nanowires can be attributed mainly to their pristine, defect-scarce, nanosized single-crystalline structure and atomically smooth surfaces. This result indicates that semiconductor nanowires could have ultra-large elasticity with tunable band structures for promising “elastic strain engineering” applications. PMID:27540586

Synthesis of Large-area Crystalline MoTe2 Atomic layer from Chemical Vapor Deposition

NASA Astrophysics Data System (ADS)

Zhou, Lin; Zubair, Ahmad; Xu, Kai; Kong, Jing; Dresselhaus, Mildred

The controlled synthesis of highly crystalline large-area molybdenum ditelluride MoTe2 atomic layers is crucial for the practical applications of this emerging material. Here we develop a novel approach for the growth of large-area, uniform and highly crystalline few-layer MoTe2 film via chemical vapour deposition (CVD). Large-area atomically thin MoTe2 film has been successfully synthesized by tellurization of a MoO3 film. The as-grown MoTe2 film is uniform, stoichiometric, and highly crystalline. As a result of the high crystallinity, the electronic properties of MoTe2 film are comparable with that of mechanically exfoliated MoTe2 flakes. Moreover, we found that two different phases of MoTe2 (2H and 1T') can be grown depending on the choice of Mo precursor. Since the MoTe2 film is highly homogenous, and the size of the film is only limited by the substrate and CVD system size, our growth method paves the way for large-scale application of MoTe2 in high performance nanoelectronics and optoelectronics.

Irradiation of amorphous Ta42Si13N45 film with a femtosecond laser pulse

NASA Astrophysics Data System (ADS)

Romano, V.; Meier, M.; Theodore, N. D.; Marble, D. K.; Nicolet, M.-A.

2011-07-01

Films of 260 nm thickness, with atomic composition Ta42Si13N45, on 4″ silicon wafers, have been irradiated in air with single laser pulses of 200 femtoseconds duration and 800 nm wave length. As sputter-deposited, the films are structurally amorphous. A laterally truncated Gaussian beam with a near-uniform fluence of ˜0.6 J/cm2 incident normally on such a film ablates 23 nm of the film. Cross-sectional transmission electron micrographs show that the surface of the remaining film is smooth and flat on a long-range scale, but contains densely distributed sharp nanoprotrusions that sometimes surpass the height of the original surface. Dark field micrographs of the remaining material show no nanograins. Neither does glancing angle X-ray diffraction with a beam illuminating many diffraction spots. By all evidence, the remaining film remains amorphous after the pulsed femtosecond irradiation. The same single pulse, but with an enhanced and slightly peaked fluence profile, creates a spot with flat peripheral terraces whose lateral extents shrink with depth, as scanning electron and atomic force micrographs revealed. Comparison of the various figures suggests that the sharp nanoprotrusions result from an ejection of material by brittle fraction and spallation, not from ablation by direct beam-solid interaction. Conditions under which spallation should dominate over ablation are discussed.

Nanoscale Roughness and Morphology Affect the IsoElectric Point of Titania Surfaces

PubMed Central

Borghi, Francesca; Vyas, Varun; Podestà, Alessandro; Milani, Paolo

2013-01-01

We report on the systematic investigation of the role of surface nanoscale roughness and morphology on the charging behaviour of nanostructured titania (TiO2) surfaces in aqueous solutions. IsoElectric Points (IEPs) of surfaces have been characterized by direct measurement of the electrostatic double layer interactions between titania surfaces and the micrometer-sized spherical silica probe of an atomic force microscope in NaCl aqueous electrolyte. The use of a colloidal probe provides well-defined interaction geometry and allows effectively probing the overall effect of nanoscale morphology. By using supersonic cluster beam deposition to fabricate nanostructured titania films, we achieved a quantitative control over the surface morphological parameters. We performed a systematical exploration of the electrical double layer properties in different interaction regimes characterized by different ratios of characteristic nanometric lengths of the system: the surface rms roughness Rq, the correlation length ξ and the Debye length λD. We observed a remarkable reduction by several pH units of IEP on rough nanostructured surfaces, with respect to flat crystalline rutile TiO2. In order to explain the observed behavior of IEP, we consider the roughness-induced self-overlap of the electrical double layers as a potential source of deviation from the trend expected for flat surfaces. PMID:23874708

Improved metal-insulator-transition characteristics of ultrathin VO2 epitaxial films by optimized surface preparation of rutile TiO2 substrates

NASA Astrophysics Data System (ADS)

Martens, Koen; Aetukuri, Nagaphani; Jeong, Jaewoo; Samant, Mahesh G.; Parkin, Stuart S. P.

2014-02-01

Key to the growth of epitaxial, atomically thin films is the preparation of the substrates on which they are deposited. Here, we report the growth of atomically smooth, ultrathin films of VO2 (001), only ˜2 nm thick, which exhibit pronounced metal-insulator transitions, with a change in resistivity of ˜500 times, at a temperature that is close to that of films five times thicker. These films were prepared by pulsed laser deposition on single crystalline TiO2(001) substrates that were treated by dipping in acetone, HCl and HF in successive order, followed by an anneal at 700-750 °C in flowing oxygen. This pretreatment removes surface contaminants, TiO2 defects, and provides a terraced, atomically smooth surface.

Observation of crystalline changes of titanium dioxide during lithium insertion by visible spectrum analysis.

PubMed

Nam, Inho; Park, Jongseok; Park, Soomin; Bae, Seongjun; Yoo, Young Geun; Han, Jeong Woo; Yi, Jongheop

2017-05-24

Real-time analysis of changes in the atomic environment of materials is a cutting edge technology that is being used to explain reaction dynamics in many fields of science. Previously, this kind of analysis was only possible using heavy nucleonic equipment such as XANES and EXAFS, or Raman spectroscopy on a moderate scale. Here, a new methodology is described that can be used to track changes in crystalline developments during complex Li insertion reactions via the observation of structural color. To be specific, the changes in atomic crystalline and nanostructure are shown during Li insertion in a complex TiO 2 polymorph. Structural color corresponds to the refractive indices of materials originating from their atomic bonding nature and precise wave interferences in accordance with their nanostructure. Therefore, this new analysis simultaneously reveals changes in the nanostructure as well as changes in the atomic bonding nature of materials.

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.

Tunable microwave metasurfaces for high-performance operations: dispersion compensation and dynamical switch

PubMed Central

Xu, He-Xiu; Tang, Shiwei; Ma, Shaojie; Luo, Weijie; Cai, Tong; Sun, Shulin; He, Qiong; Zhou, Lei

2016-01-01

Controlling the phase distributions on metasurfaces leads to fascinating effects such as anomalous light refraction/reflection, flat-lens focusing, and optics-vortex generation. However, metasurfaces realized so far largely reply on passive resonant meta-atoms, whose intrinsic dispersions limit such passive meta-devices’ performances at frequencies other than the target one. Here, based on tunable meta-atoms with varactor diodes involved, we establish a scheme to resolve these issues for microwave metasurfaces, in which the dispersive response of each meta-atom is precisely controlled by an external voltage imparted on the diode. We experimentally demonstrate two effects utilizing our scheme. First, we show that a tunable gradient metasurface exhibits single-mode high-efficiency operation within a wide frequency band, while its passive counterpart only works at a single frequency but exhibits deteriorated performances at other frequencies. Second, we demonstrate that the functionality of our metasurface can be dynamically switched from a specular reflector to a surface-wave convertor. Our approach paves the road to achieve dispersion-corrected and switchable manipulations of electromagnetic waves. PMID:27901088

Tunable microwave metasurfaces for high-performance operations: dispersion compensation and dynamical switch.

PubMed

Xu, He-Xiu; Tang, Shiwei; Ma, Shaojie; Luo, Weijie; Cai, Tong; Sun, Shulin; He, Qiong; Zhou, Lei

2016-11-30

Controlling the phase distributions on metasurfaces leads to fascinating effects such as anomalous light refraction/reflection, flat-lens focusing, and optics-vortex generation. However, metasurfaces realized so far largely reply on passive resonant meta-atoms, whose intrinsic dispersions limit such passive meta-devices' performances at frequencies other than the target one. Here, based on tunable meta-atoms with varactor diodes involved, we establish a scheme to resolve these issues for microwave metasurfaces, in which the dispersive response of each meta-atom is precisely controlled by an external voltage imparted on the diode. We experimentally demonstrate two effects utilizing our scheme. First, we show that a tunable gradient metasurface exhibits single-mode high-efficiency operation within a wide frequency band, while its passive counterpart only works at a single frequency but exhibits deteriorated performances at other frequencies. Second, we demonstrate that the functionality of our metasurface can be dynamically switched from a specular reflector to a surface-wave convertor. Our approach paves the road to achieve dispersion-corrected and switchable manipulations of electromagnetic waves.

Tunable microwave metasurfaces for high-performance operations: dispersion compensation and dynamical switch

NASA Astrophysics Data System (ADS)

Xu, He-Xiu; Tang, Shiwei; Ma, Shaojie; Luo, Weijie; Cai, Tong; Sun, Shulin; He, Qiong; Zhou, Lei

2016-11-01

Controlling the phase distributions on metasurfaces leads to fascinating effects such as anomalous light refraction/reflection, flat-lens focusing, and optics-vortex generation. However, metasurfaces realized so far largely reply on passive resonant meta-atoms, whose intrinsic dispersions limit such passive meta-devices’ performances at frequencies other than the target one. Here, based on tunable meta-atoms with varactor diodes involved, we establish a scheme to resolve these issues for microwave metasurfaces, in which the dispersive response of each meta-atom is precisely controlled by an external voltage imparted on the diode. We experimentally demonstrate two effects utilizing our scheme. First, we show that a tunable gradient metasurface exhibits single-mode high-efficiency operation within a wide frequency band, while its passive counterpart only works at a single frequency but exhibits deteriorated performances at other frequencies. Second, we demonstrate that the functionality of our metasurface can be dynamically switched from a specular reflector to a surface-wave convertor. Our approach paves the road to achieve dispersion-corrected and switchable manipulations of electromagnetic waves.

Effect of chromium underlayer on the properties of nano-crystalline diamond films

NASA Astrophysics Data System (ADS)

Garratt, E.; AlFaify, S.; Yoshitake, T.; Katamune, Y.; Bowden, M.; Nandasiri, M.; Ghantasala, M.; Mancini, D. C.; Thevuthasan, S.; Kayani, A.

2013-01-01

This paper investigated the effect of chromium underlayer on the structure, microstructure, and composition of the nano-crystalline diamond films. Nano-crystalline diamond thin films were deposited at high temperature in microwave-induced plasma diluted with nitrogen, on single crystal silicon substrate with a thin film of chromium as an underlayer. Characterization of the film was implemented using non-Rutherford backscattering spectrometry, Raman spectroscopy, near-edge x-ray absorption fine structure, x-ray diffraction, and atomic force microscopy. Nanoindentation studies showed that the films deposited on chromium underlayer have higher hardness values compared to those deposited on silicon without an underlayer. Diamond and graphitic phases of the films evaluated by x-ray and optical spectroscopic analyses determined consistency between the sp2 and sp3 phases of carbon in chromium sample to that of diamond grown on silicon. Diffusion of chromium was observed using ion beam analysis which was correlated with the formation of chromium complexes by x-ray diffraction.

Influence of string-like cooperative atomic motion on surface diffusion in the (110) interfacial region of crystalline Ni

PubMed Central

Zhang, Hao; Yang, Ying; Douglas, Jack F.

2015-01-01

Although we often think about crystalline materials in terms of highly organized arrays of atoms, molecules, or even colloidal particles, many of the important properties of this diverse class of materials relating to their catalytic behavior, thermodynamic stability, and mechanical properties derive from the dynamics and thermodynamics of their interfacial regions, which we find they have a dynamics more like glass-forming (GF) liquids than crystals at elevated temperatures. This is a general problem arising in any attempt to model the properties of naturally occurring crystalline materials since many aspects of the dynamics of glass-forming liquids remain mysterious. We examine the nature of this phenomenon in the “simple” case of the (110) interface of crystalline Ni, based on a standard embedded-atom model potential, and we then quantify the collective dynamics in this interfacial region using newly developed methods for characterizing the cooperative dynamics of glass-forming liquids. As in our former studies of the interfacial dynamics of grain-boundaries and the interfacial dynamics of crystalline Ni nanoparticles (NPs), we find that the interface of bulk crystalline Ni exhibits all the characteristics of glass-forming materials, even at temperatures well below the equilibrium crystal melting temperature, Tm. This perspective offers a new approach to modeling and engineering the properties of crystalline materials. PMID:25725748

Atomic-scale bonding of bulk metallic glass to crystalline aluminum

NASA Astrophysics Data System (ADS)

Liu, K. X.; Liu, W. D.; Wang, J. T.; Yan, H. H.; Li, X. J.; Huang, Y. J.; Wei, X. S.; Shen, J.

2008-08-01

A Ti40Zr25Cu12Ni3Be20 bulk metallic glass (BMG) was welded to a crystalline aluminum by the parallel plate explosive welding method. Experimental evidence and numerical simulation show that atomic-scale bonding between the BMG and the crystalline aluminum can be achieved, and the weldment on the BMG side can retain its amorphous state without any indication of crystallization in the welding process. Nanoindentation tests reveal that the interface of the explosive joints exhibits a significant increase in hardness compared to the matrix on its two sides. The joining of BMG and crystalline materials opens a window to the applications of BMGs in engineering.

26. AERIAL VIEW OF THE ROCKY FLATS PLANT LOOKING NORTHEAST. ...

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

26. AERIAL VIEW OF THE ROCKY FLATS PLANT LOOKING NORTHEAST. IN 1951, A GOOD FRIDAY ISSUE OF THE DENVER POST ANNOUNCED THE ATOMIC ENERGY COMMISSION'S PLANS TO BUILD THE ROCKY FLATS PLANT. UNDER THE HEADLINE 'THERE'S GOOD NEWS TODAY.' POLITICAL LEADERS EXPRESSED GREAT PRIDE IN THE CHOICE OF THE DENVER-BOULDER AREA AS THE SITE FOR AN ATOMIC PLANT AS QUOTED IN THE ROCKY MOUNTAIN NEWS: 'WE ARE PROUD THAT THE AREA HAS BEEN CHOSEN FOR ANOTHER IMPORTANT CONTRIBUTION TO THE NATION'S STRENGTH AND FUTURE SECURITY.' BY THE MID 1970S, PUBLIC OPINION OF THE SITE HAD CHANGED (5/4/78). - Rocky Flats Plant, Bounded by Indiana Street & Routes 93, 128 & 72, Golden, Jefferson County, CO

Proceedings of the Flat-plate Solar Array Project Research Forum on High-efficiency Crystalline Silicon Solar Cells

NASA Technical Reports Server (NTRS)

Kachare, R.

1985-01-01

The high-efficiency crystalline silicon solar cells research forum addressed high-efficiency concepts, surface-interface effects, bulk effects, modeling and device processing. The topics were arranged into six interactive sessions, which focused on the state-of-the-art of device structures, identification of barriers to achieve high-efficiency cells and potential ways to overcome these barriers.

HAADF-STEM atom counting in atom probe tomography specimens: Towards quantitative correlative microscopy.

PubMed

Lefebvre, W; Hernandez-Maldonado, D; Moyon, F; Cuvilly, F; Vaudolon, C; Shinde, D; Vurpillot, F

2015-12-01

The geometry of atom probe tomography tips strongly differs from standard scanning transmission electron microscopy foils. Whereas the later are rather flat and thin (<20 nm), tips display a curved surface and a significantly larger thickness. As far as a correlative approach aims at analysing the same specimen by both techniques, it is mandatory to explore the limits and advantages imposed by the particular geometry of atom probe tomography specimens. Based on simulations (electron probe propagation and image simulations), the possibility to apply quantitative high angle annular dark field scanning transmission electron microscopy to of atom probe tomography specimens has been tested. The influence of electron probe convergence and the benefice of deconvolution of electron probe point spread function electron have been established. Atom counting in atom probe tomography specimens is for the first time reported in this present work. It is demonstrated that, based on single projections of high angle annular dark field imaging, significant quantitative information can be used as additional input for refining the data obtained by correlative analysis of the specimen in APT, therefore opening new perspectives in the field of atomic scale tomography. Copyright © 2015 Elsevier B.V. All rights reserved.

Room-temperature growth of thin films of niobium on strontium titanate (0 0 1) single-crystal substrates for superconducting joints

NASA Astrophysics Data System (ADS)

Shimizu, Yuhei; Tonooka, Kazuhiko; Yoshida, Yoshiyuki; Furuse, Mitsuho; Takashima, Hiroshi

2018-06-01

With the eventual aim of forming joints between superconducting wires of YBa2Cu3O7-δ (YBCO), thin films of Nb were grown at room-temperature on SrTiO3 (STO) (0 0 1), a single-crystal substrate that shows good lattice matching with YBCO. The crystallinity, surface morphology, and superconducting properties of the Nb thin films were investigated and compared with those of similar films grown on a silica glass substrate. The Nb thin films grew with an (hh0) orientation on both substrates. The crystallinity of the Nb thin films on the STO substrate was higher than that on the silica glass substrate. X-ray diffraction measurements and observation of the surface morphology by atomic-force microscopy indicated that Nb grew in the plane along the [1 0 0] and [0 1 0] directions of the STO substrate. This growth mode relaxes strain between Nb and STO, and is believed to lead to the high crystallinity observed. As a result, the Nb thin films on the STO substrates showed lower electric resistivity and a higher superconducting transition temperature than did those on the silica glass substrates. The results of this study should be useful in relation to the production of superconducting joints.

Azobenzene-based organic salts with ionic liquid and liquid crystalline properties

DOE PAGES

Stappert, Kathrin; Muthmann, Johanna; Spielberg, Eike T.; ...

2015-07-23

Two sets of new azobenzene-based bromide salts are synthesized, and their thermal photochromic properties are studied. Both sets are based on the imidazolium cation. The first set (1) features a symmetric biscation where two imidazolium head groups (Im) with different alkyl chains (Cn) are connected to a central azobenzene unit (Azo): [Azo(C1-Im-Cn) 2]; n = 6, 8, 10, 12, 14. The other one contains an n-alkyl-imidazolium cation (Cn-Im) bearing a terminal azobenzene unit (C1-Azo) substituted with an alkoxy chain (O-Cm) of either two (2) or six (3) carbon atoms: [C1-Azo-O-Cm-Im-Cn]; m = 2, n = 8, 10, 12 and mmore » = 6, n = 8, 10, 12, 14, 16. For both cation classes, the influence of alkyl chains of varying length on the thermal phase behavior was investigated by differential scanning calorimetry (DSC) and polarizing optical microscopy (POM). For five compounds (Azo(-C1-Im-C12) 2 (1d), Azo(-C1-Im-C12) 2 (1e), C1-Azo-O-C2-Im-C10 (2b), C1-Azo-O-C2-Im-C12 (2c), and C1-Azo-O-C6-Im-C16 (3e)), the formation of a liquid crystalline phase was observed. The biscationic salts (1) are all comparatively high melting organic salts (180–240 °C), and only the two representatives with long alkylchains (C12 and C14) exhibit liquid crystallinity. The monocationic salts with an O–C2 bridge (2) melt between 140 and 170 °C depending on the alkyl chain length, but from an alkyl chain of 10 and more carbon atoms on they form a smectic A liquid crystalline phase. The representatives of the third set with a O–C6 bridge qualify as ionic liquids with melting points less than 100 °C. However, only the representative with a hexadecyl chain forms a liquid crystalline phase. Representative single crystals for all sets of cations could be grown that allowed for single crystal structure analysis. Together with small-angle X-ray scattering experiments they allow for a more detailed understanding of the thermal properties. As a result, through irradiation with UV-light (320–366 nm) all compounds undergo trans–cis isomerization, which reverses under visible light (440 nm).« less

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.

The photoexcitation of crystalline ice and amorphous solid water: A molecular dynamics study of outcomes at 11 K and 125 K.

PubMed

Crouse, J; Loock, H-P; Cann, N M

2015-07-21

Photoexcitation of crystalline ice Ih and amorphous solid water at 7-9 eV is examined using molecular dynamics simulations and a fully flexible water model. The probabilities of photofragment desorption, trapping, and recombination are examined for crystalline ice at 11 K and at 125 K and for amorphous solid water at 11 K. For 11 K crystalline ice, a fully rigid water model is also employed for comparison. The kinetic energy of desorbed H atoms and the distance travelled by trapped fragments are correlated to the location and the local environment of the photoexcited water molecule. In all cases, H atom desorption is found to be the most likely outcome in the top bilayer while trapping of all photofragments is most probable deeper in the solid where the likelihood for recombination of the fragments into H2O molecules also rises. Trajectory analysis indicates that the local hydrogen bonding network in amorphous solid water is more easily distorted by a photodissociation event compared to crystalline ice. Also, simulations indicate that desorption of OH radicals and H2O molecules are more probable in amorphous solid water. The kinetic energy distributions for desorbed H atoms show a peak at high energy in crystalline ice, arising from photoexcited water molecules in the top monolayer. This peak is less pronounced in amorphous solid water. H atoms that are trapped may be displaced by up to ∼10 water cages, but migrate on average 3 water cages. Trapped OH fragments tend to stay near the original solvent cage.

Resonance interatomic energy in a Schwarzschild spacetime

NASA Astrophysics Data System (ADS)

Zhou, Wenting; Yu, Hongwei

2017-08-01

We study, in the Schwarzschild spacetime, the resonance interatomic energy (RIE) of two static identical atoms with an interatomic separation L along the radial direction and correlated by a symmetric/antisymmetric entangled state. The atoms are assumed to be coupled to massless scalar fields in the Boulware, Unruh, and Hartle-Hawking vacua, and approximate analytical results are obtained both at infinity and near the horizon. Our results show that at infinity, the RIE approaches that in a flat spacetime, while, near the horizon, they can deviate dramatically from each other. Besides, different from other atomic radiative properties such as the Lamb shift of a single atom or the interatomic energy between two uncorrelated atoms, which can be obviously affected by the thermal character of quantum fields, the RIE of two atoms in a symmetric/antisymmetric entangled state in the Boulware, Unruh, and Hartle-Hawking vacua are exactly the same as a result of the fact that the RIE of two such atoms depends only on the atomic self-reaction, i.e., it does not feel the vacuum fluctuations. This suggests that the RIE of two static atoms in a symmetric/antisymmetric entangled state outside a black hole is oblivious to the Hawking radiation, in contrast to those uncorrelated atoms.

Star-Shaped Conjugated Systems

PubMed Central

Detert, Heiner; Lehmann, Matthias; Meier, Herbert

2010-01-01

The present review deals with the preparation and the properties of star-shaped conjugated compounds. Three, four or six conjugated arms are attached to cross-conjugated cores, which consist of single atoms (B, C+, N), benzene or azine rings or polycyclic ring systems, as for example triphenylene or tristriazolotriazine. Many of these shape-persistent [n]star compounds tend to π-stacking and self-organization, and exhibit interesting properties in materials science: Linear and non-linear optics, electrical conductivity, electroluminescence, formation of liquid crystalline phases, etc.

Direct Growth of Graphene on Silicon by Metal-Free Chemical Vapor Deposition

NASA Astrophysics Data System (ADS)

Tai, Lixuan; Zhu, Daming; Liu, Xing; Yang, Tieying; Wang, Lei; Wang, Rui; Jiang, Sheng; Chen, Zhenhua; Xu, Zhongmin; Li, Xiaolong

2018-06-01

The metal-free synthesis of graphene on single-crystal silicon substrates, the most common commercial semiconductor, is of paramount significance for many technological applications. In this work, we report the growth of graphene directly on an upside-down placed, single-crystal silicon substrate using metal-free, ambient-pressure chemical vapor deposition. By controlling the growth temperature, in-plane propagation, edge-propagation, and core-propagation, the process of graphene growth on silicon can be identified. This process produces atomically flat monolayer or bilayer graphene domains, concave bilayer graphene domains, and bulging few-layer graphene domains. This work would be a significant step toward the synthesis of large-area and layer-controlled, high-quality graphene on single-crystal silicon substrates. [Figure not available: see fulltext.

Single-molecule Imaging Analysis of Elementary Reaction Steps of Trichoderma reesei Cellobiohydrolase I (Cel7A) Hydrolyzing Crystalline Cellulose Iα and IIII*

PubMed Central

Shibafuji, Yusuke; Nakamura, Akihiko; Uchihashi, Takayuki; Sugimoto, Naohisa; Fukuda, Shingo; Watanabe, Hiroki; Samejima, Masahiro; Ando, Toshio; Noji, Hiroyuki; Koivula, Anu; Igarashi, Kiyohiko; Iino, Ryota

2014-01-01

Trichoderma reesei cellobiohydrolase I (TrCel7A) is a molecular motor that directly hydrolyzes crystalline celluloses into water-soluble cellobioses. It has recently drawn attention as a tool that could be used to convert cellulosic materials into biofuel. However, detailed mechanisms of action, including elementary reaction steps such as binding, processive hydrolysis, and dissociation, have not been thoroughly explored because of the inherent challenges associated with monitoring reactions occurring at the solid/liquid interface. The crystalline cellulose Iα and IIII were previously reported as substrates with different crystalline forms and different susceptibilities to hydrolysis by TrCel7A. In this study, we observed that different susceptibilities of cellulose Iα and IIII are highly dependent on enzyme concentration, and at nanomolar enzyme concentration, TrCel7A shows similar rates of hydrolysis against cellulose Iα and IIII. Using single-molecule fluorescence microscopy and high speed atomic force microscopy, we also determined kinetic constants of the elementary reaction steps for TrCel7A against cellulose Iα and IIII. These measurements were performed at picomolar enzyme concentration in which density of TrCel7A on crystalline cellulose was very low. Under this condition, TrCel7A displayed similar binding and dissociation rate constants for cellulose Iα and IIII and similar fractions of productive binding on cellulose Iα and IIII. Furthermore, once productively bound, TrCel7A processively hydrolyzes and moves along cellulose Iα and IIII with similar translational rates. With structural models of cellulose Iα and IIII, we propose that different susceptibilities at high TrCel7A concentration arise from surface properties of substrate, including ratio of hydrophobic surface and number of available lanes. PMID:24692563

Infrared Spectroscopy and Born-Oppenheimer Molecular Dynamics Simulation Study on Deuterium Substitution in the Crystalline Benzoic Acid.

PubMed

Gług, Maciej; Brela, Mateusz Z; Boczar, Marek; Turek, Andrzej M; Boda, Łukasz; Wójcik, Marek J; Nakajima, Takahito; Ozaki, Yukihiro

2017-01-26

In this study we present complementary computational and experimental studies of hydrogen bond interaction in crystalline benzoic acid and its deuterated and partially deuterated derivatives. The experimental part of the presented work includes preparation of partially deuterated samples and measurement of attenuated total reflection (ATR)-FTIR spectra. Analysis of the geometrical parameters and time course of dipole moment of crystalline benzoic acid and its deuterated and partially deuterated derivatives by Born-Oppenheimer molecular dynamics (BOMD) enabled us to deeply analyze the IR spectra. Presented simulations based on BOMD gave us opportunity to investigate individual motion and its contribution to the IR spectra. The band contours calculated using Fourier transform of autocorrelation function are in quantitative agreement with the experimental spectra. Characterization of single bands was carried out by "normal coordinate analysis". The salient point of our study is a comparison of the spectra of the deuterated and partially deuterated crystalline benzoic acid with that of the nondeuterated one. Furthermore, we have applied the principal component analysis for analysis of the number of components in partially deuterated systems. In this study, we reveal that the arrangements of hydrogen and deuterium atoms in partially deuterated samples are random.

Crystallographic orientation inhomogeneity and crystal splitting in biogenic calcite

PubMed Central

Checa, Antonio G.; Bonarski, Jan T.; Willinger, Marc G.; Faryna, Marek; Berent, Katarzyna; Kania, Bogusz; González-Segura, Alicia; Pina, Carlos M.; Pospiech, Jan; Morawiec, Adam

2013-01-01

The calcitic prismatic units forming the outer shell of the bivalve Pinctada margaritifera have been analysed using scanning electron microscopy–electron back-scatter diffraction, transmission electron microscopy and atomic force microscopy. In the initial stages of growth, the individual prismatic units are single crystals. Their crystalline orientation is not consistent but rather changes gradually during growth. The gradients in crystallographic orientation occur mainly in a direction parallel to the long axis of the prism, i.e. perpendicular to the shell surface and do not show preferential tilting along any of the calcite lattice axes. At a certain growth stage, gradients begin to spread and diverge, implying that the prismatic units split into several crystalline domains. In this way, a branched crystal, in which the ends of the branches are independent crystalline domains, is formed. At the nanometre scale, the material is composed of slightly misoriented domains, which are separated by planes approximately perpendicular to the c-axis. Orientational gradients and splitting processes are described in biocrystals for the first time and are undoubtedly related to the high content of intracrystalline organic molecules, although the way in which these act to induce the observed crystalline patterns is a matter of future research. PMID:23804442

Highly Anisotropic Adhesive Film Made from Upside-Down, Flat, and Uniform Vertically Aligned CNTs.

PubMed

Hong, Sanghyun; Lundstrom, Troy; Ghosh, Ranajay; Abdi, Hamed; Hao, Ji; Jeoung, Sun Kyoung; Su, Paul; Suhr, Jonghwan; Vaziri, Ashkan; Jalili, Nader; Jung, Yung Joon

2016-12-14

We have created a multifunctional dry adhesive film with transferred vertically aligned carbon nanotubes (VA-CNTs). This unique VA-CNT film was fabricated by a multistep transfer process, converting the flat and uniform bottom of VA-CNTs grown on atomically flat silicon wafer substrates into the top surface of an adhesive layer. Unlike as-grown VA-CNTs, which have a nonuniform surface, randomly entangled CNT arrays, and a weak interface between the CNTs and substrates, this transferred VA-CNT film shows an extremely high coefficient of static friction (COF) of up to 60 and a shear adhesion force 30 times higher (12 N/cm 2 ) than that of the as-grown VA-CNTs under a very small preloading of 0.2 N/cm 2 . Moreover, a near-zero normal adhesion force was observed with 20 mN/cm 2 preloading and a maximum 100-μm displacement in a piezo scanner, demonstrating ideal properties for an artificial gecko foot. Using this unique structural feature and anisotropic adhesion properties, we also demonstrate effective removal and assembly of nanoparticles into organized micrometer-scale circular and line patterns by a single brushing of this flat and uniform VA-CNT film.

Energetics and structural properties of twist grain boundaries in Cu

NASA Technical Reports Server (NTRS)

Karimi, Majid

1992-01-01

Structural and energetics properties of atoms near a grain boundary are of great importance from theoretical and experimental standpoints. From various experimental work it is concluded that diffusion at low temperatures at polycrystalline materials take place near grain boundary. Experimental and theoretical results also indicate changes of up to 70 percent in physical properties near a grain boundary. The Embedded Atom Method (EAM) calculations on structural properties of Au twist grain boundaries are in quite good agreement with their experimental counterparts. The EAM is believed to predict reliable values for the single vacancy formation energy as well as migration energy. However, it is not clear whether the EAM functions which are fitted to the bulk properties of a perfect crystalline solid can produce reliable results on grain boundaries. One of the objectives of this work is to construct the EAM functions for Cu and use them in conjunction with the molecular static simulation to study structures and energetics of atoms near twist grain boundaries in Cu. This provides tests of the EAM functions near a grain boundary. In particular, we determine structure, single vacancy formation energy, migration energy, single vacancy activation energy, and interlayer spacing as a function of distance from grain boundary. Our results are compared with the available experimental and theoretical results from grain boundaries and bulk.

High-spatial-resolution mapping of catalytic reactions on single particles

DOE PAGES

Wu, Chung-Yeh; Wolf, William J.; Levartovsky, Yehonatan; ...

2017-01-26

We report the critical role in surface reactions and heterogeneous catalysis of metal atoms with low coordination numbers, such as found at atomic steps and surface defects, is firmly established. But despite the growing availability of tools that enable detailed in situ characterization, so far it has not been possible to document this role directly. Surface properties can be mapped with high spatial resolution, and catalytic conversion can be tracked with a clear chemical signature; however, the combination of the two, which would enable high-spatial-resolution detection of reactions on catalytic surfaces, has rarely been achieved. Single-molecule fluorescence spectroscopy has beenmore » used to image and characterize single turnover sites at catalytic surfaces, but is restricted to reactions that generate highly fluorescing product molecules. Herein the chemical conversion of N-heterocyclic carbene molecules attached to catalytic particles is mapped using synchrotron-radiation-based infrared nanospectroscopy with a spatial resolution of 25 nanometres, which enabled particle regions that differ in reactivity to be distinguished. Lastly, these observations demonstrate that, compared to the flat regions on top of the particles, the peripheries of the particles-which contain metal atoms with low coordination numbers-are more active in catalysing oxidation and reduction of chemically active groups in surface-anchored N-heterocyclic carbene molecules.« less

Analysis of rapidly synthesized guest-filled porous complexes with synchrotron radiation: Practical guidelines for the crystalline sponge method

DOE PAGES

Ramadhar, Timothy R.; Zheng, Shao -Liang; Chen, Yu -Sheng; ...

2015-01-01

A detailed set of synthetic and crystallographic guidelines for the crystalline sponge method based upon the analysis of expediently synthesized crystal sponges using third-generation synchrotron radiation are reported. The procedure for the synthesis of the zinc-based metal–organic framework used in initial crystal sponge reports has been modified to yield competent crystals in 3 days instead of 2 weeks. These crystal sponges were tested on some small molecules, with two being unexpectedly difficult cases for analysis with in-house diffractometers in regard to data quality and proper space-group determination. These issues were easily resolved by the use of synchrotron radiation using data-collectionmore » times of less than an hour. One of these guests induced a single-crystal-to-single-crystal transformation to create a larger unit cell with over 500 non-H atoms in the asymmetric unit. This led to a non-trivial refinement scenario that afforded the best Flack x absolute stereochemical determination parameter to date for these systems. The structures did not require the use of PLATON/SQUEEZE or other solvent-masking programs, and are the highest-quality crystalline sponge systems reported to date where the results are strongly supported by the data. A set of guidelines for the entire crystallographic process were developed through these studies. In particular, the refinement guidelines include strategies to refine the host framework, locate guests and determine occupancies, discussion of the proper use of geometric and anisotropic displacement parameter restraints and constraints, and whether to perform solvent squeezing/masking. The single-crystal-to-single-crystal transformation process for the crystal sponges is also discussed. The presented general guidelines will be invaluable for researchers interested in using the crystalline sponge method at in-house diffraction or synchrotron facilities, will facilitate the collection and analysis of reliable high-quality data, and will allow construction of chemically and physically sensible models for guest structural determination.« less

Enzymatically Controlled Vacancies in Nanoparticle Crystals

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

Barnaby, Stacey N.; Ross, Michael B.; Thaner, Ryan V.

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

Targeted Single-Site MOF Node Modification: Trivalent Metal Loading via Atomic Layer Deposition

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

Kim, In Soo; Borycz, Joshua; Platero-Prats, Ana E.

Postsynthetic functionalization of metal organic frameworks (MOFs) enables the controlled, high-density incorporation of new atoms on a crystallographically precise framework. Leveraging the broad palette of known atomic layer deposition (ALD) chemistries, ALD in MOFs (AIM) is one such targeted approach to construct diverse, highly functional, few-atom clusters. We here demonstrate the saturating reaction of trimethylindium (InMe3) with the node hydroxyls and ligated water of NU-1000, which takes place without significant loss of MOF crystallinity or internal surface area. We computationally identify the elementary steps by which trimethylated trivalent metal compounds (ALD precursors) react with this Zr-based MOF node to generatemore » a uniform and well characterized new surface layer on the node itself, and we predict a final structure that is fully consistent with experimental X-ray pair distribution function (PDF) analysis. We further demonstrate tunable metal loading through controlled number density of the reactive handles (-OH and -OH2) achieved through node dehydration at elevated temperatures.« less

Atom counting in HAADF STEM using a statistical model-based approach: methodology, possibilities, and inherent limitations.

PubMed

De Backer, A; Martinez, G T; Rosenauer, A; Van Aert, S

2013-11-01

In the present paper, a statistical model-based method to count the number of atoms of monotype crystalline nanostructures from high resolution high-angle annular dark-field (HAADF) scanning transmission electron microscopy (STEM) images is discussed in detail together with a thorough study on the possibilities and inherent limitations. In order to count the number of atoms, it is assumed that the total scattered intensity scales with the number of atoms per atom column. These intensities are quantitatively determined using model-based statistical parameter estimation theory. The distribution describing the probability that intensity values are generated by atomic columns containing a specific number of atoms is inferred on the basis of the experimental scattered intensities. Finally, the number of atoms per atom column is quantified using this estimated probability distribution. The number of atom columns available in the observed STEM image, the number of components in the estimated probability distribution, the width of the components of the probability distribution, and the typical shape of a criterion to assess the number of components in the probability distribution directly affect the accuracy and precision with which the number of atoms in a particular atom column can be estimated. It is shown that single atom sensitivity is feasible taking the latter aspects into consideration. © 2013 Elsevier B.V. All rights reserved.

Asynchronous cracking with dissimilar paths in multilayer graphene.

PubMed

Jang, Bongkyun; Kim, Byungwoon; Kim, Jae-Hyun; Lee, Hak-Joo; Sumigawa, Takashi; Kitamura, Takayuki

2017-11-16

Multilayer graphene consists of a stack of single-atomic-thick monolayer graphene sheets bound with π-π interactions and is a fascinating model material opening up a new field of fracture mechanics. In this study, fracture behavior of single-crystalline multilayer graphene was investigated using an in situ mode I fracture test under a scanning electron microscope, and abnormal crack propagation in multilayer graphene was identified for the first time. The fracture toughness of graphene was determined from the measured load-displacement curves and the realistic finite element modelling of specimen geometries. Nonlinear fracture behavior of the multilayer graphene is discussed based on nonlinear elastic fracture mechanics. In situ scanning electron microscope images obtained during the fracture test showed asynchronous crack propagation along independent paths, causing interlayer shear stress and slippages. We also found that energy dissipation by interlayer slippages between the graphene layers is the reason for the enhanced fracture toughness of multilayer graphene. The asynchronous cracking with independent paths is a unique cracking and toughening mechanism for single-crystalline multilayer graphene, which is not observed for the monolayer graphene. This could provide a useful insight for the design and development of graphene-based composite materials for structural applications.

Electron tunneling through atomically flat and ultrathin hexagonal boron nitride

NASA Astrophysics Data System (ADS)

Lee, Gwan-Hyoung; Yu, Young-Jun; Lee, Changgu; Dean, Cory; Shepard, Kenneth L.; Kim, Philip; Hone, James

2011-12-01

Electron tunneling through atomically flat and ultrathin hexagonal boron nitride (h-BN) on gold-coated mica was investigated using conductive atomic force microscopy. Low-bias direct tunneling was observed in mono-, bi-, and tri-layer h-BN. For all thicknesses, Fowler-Nordheim tunneling (FNT) occurred at high bias, showing an increase of breakdown voltage with thickness. Based on the FNT model, the barrier height for tunneling (3.07 eV) and dielectric strength (7.94 MV/cm) of h-BN are obtained; these values are comparable to those of SiO2.

Thermoelectric properties of epitaxial β-FeSi2 thin films grown on Si(111) substrates with various film qualities

NASA Astrophysics Data System (ADS)

Watanabe, Kentaro; Taniguchi, Tatsuhiko; Sakane, Shunya; Aoki, Shunsuke; Suzuki, Takeyuki; Fujita, Takeshi; Nakamura, Yoshiaki

2017-05-01

Si-based epitaxial β-FeSi2 thin films are attractive as materials for on-chip thermoelectric power generators. We investigated the structure, crystallinity, and thermoelectric properties of β-FeSi2 thin films epitaxially grown on Si(111) substrates by using three different techniques: conventional reactive deposition epitaxy followed by molecular beam epitaxy (RDE+MBE), solid phase epitaxy (SPE) based on codeposition of Fe and Si presented previously, and SPE followed by MBE (SPE+MBE) presented newly by this work. Their epitaxial growth temperatures were fixed at 530 °C for comparison. RDE+MBE thin films exhibited high crystalline quality, but rough surfaces and rugged β-FeSi2/Si(111) interfaces. On the other hand, SPE thin films showed flat surfaces and abrupt β-FeSi2/Si(111) interfaces but low crystallinity. We found that SPE+MBE thin films realized crystallinity higher than SPE thin films, and also had flatter surfaces and sharper interfaces than RDE+MBE thin films. In SPE+MBE thin film growth, due to the initial SPE process with low temperature codeposition, thermal interdiffusion of Fe and Si was suppressed, resulting in the surface flatness and abrupt interface. Second high temperature MBE process improved the crystallinity. We also investigated thermoelectric properties of these β-FeSi2 thin films. Structural factors affecting the thermoelectric properties of RDE+MBE, SPE, and SPE+MBE thin films were investigated.

Atomic Layer Deposition of Titanium Oxide on Single-Layer Graphene: An Atomic-Scale Study toward Understanding Nucleation and Growth

PubMed Central

2017-01-01

Controlled synthesis of a hybrid nanomaterial based on titanium oxide and single-layer graphene (SLG) using atomic layer deposition (ALD) is reported here. The morphology and crystallinity of the oxide layer on SLG can be tuned mainly with the deposition temperature, achieving either a uniform amorphous layer at 60 °C or ∼2 nm individual nanocrystals on the SLG at 200 °C after only 20 ALD cycles. A continuous and uniform amorphous layer formed on the SLG after 180 cycles at 60 °C can be converted to a polycrystalline layer containing domains of anatase TiO2 after a postdeposition annealing at 400 °C under vacuum. Using aberration-corrected transmission electron microscopy (AC-TEM), characterization of the structure and chemistry was performed on an atomic scale and provided insight into understanding the nucleation and growth. AC-TEM imaging and electron energy loss spectroscopy revealed that rocksalt TiO nanocrystals were occasionally formed at the early stage of nucleation after only 20 ALD cycles. Understanding and controlling nucleation and growth of the hybrid nanomaterial are crucial to achieving novel properties and enhanced performance for a wide range of applications that exploit the synergetic functionalities of the ensemble. PMID:28356613

Computer simulation of structural modifications induced by highly energetic ions in uranium dioxide

NASA Astrophysics Data System (ADS)

Sasajima, Y.; Osada, T.; Ishikawa, N.; Iwase, A.

2013-11-01

The structural modification caused by the high-energy-ion irradiation of single-crystalline uranium dioxide was simulated by the molecular dynamics method. As the initial condition, high kinetic energy was supplied to the individual atoms within a cylindrical region of nanometer-order radius located in the center of the specimen. The potential proposed by Basak et al. [C.B. Basak, A.K. Sengupta, H.S. Kamath, J. Alloys Compd. 360 (2003) 210-216] was utilized to calculate interaction between atoms. The supplied kinetic energy was first spent to change the crystal structure into an amorphous one within a short period of about 0.3 ps, then it dissipated in the specimen. The amorphous track radius Ra was determined as a function of the effective stopping power gSe, i.e., the kinetic energy of atoms per unit length created by ion irradiation (Se: electronic stopping power, g: energy transfer ratio from stopping power to lattice vibration energy). It was found that the relationship between Ra and gSe follows the relation Ra2=aln(gS)+b. Compared to the case of Si and β-cristobalite single crystals, it was harder to produce amorphous track because of the long range interaction between U atoms.

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

Yadav, Praveen Kumar, E-mail: praveenyadav@rrcat.gov.in; Nayak, Maheswar; Rai, Sanjay Kumar

The authors report the effect of argon ion to molybdenum atom ratio (r) on the microstructure of low energy (70 eV) argon ion assisted electron beam evaporated Mo thin films. Surface roughness, morphology, and crystallinity of Mo films are found to strongly depend on “r.” Increase of “r” from 0 to 100 induces gradual loss in crystallinity, reduction in surface roughness and systematic increase in density of the film. For “r” ∼ 100, average atomic density of the film approaches the bulk value (97%) with lowest surface roughness. Further, increasing “r” up to 170 reduces the atomic density, increases roughness, and increase inmore » crystallinity induced by low energy Ar ion beam. The observed surface roughness and grain size determined by x-ray reflectivity and glancing incidence x-ray diffraction correlate well with atomic force microscopy measurements. This study demonstrates that for r = 100 one gets lowest roughness Mo film with highest density and nearly amorphous microstructure. The growth model is discussed by structural zone model.« less

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

Atwater, Harry A.; Leite, Marina S.; Warmann, Emily C.

A virtual substrate includes a handle support and a strain-relieved single crystalline layer on the handle support. A method of making the virtual substrate includes growing a coherently-strained single crystalline layer on an initial growth substrate, removing the initial growth substrate to relieve the strain on the single crystalline layer, and applying the strain-relieved single crystalline layer on a handle support.

Dual interface gratings design for absorption enhancement in thin crystalline silicon solar cells

NASA Astrophysics Data System (ADS)

Zhang, Jinqiannan; Yu, Zhongyuan; Liu, Yumin; Chai, Hongyu; Hao, Jing; Ye, Han

2017-09-01

We numerically study and analyze the light absorption enhancement in thin crystalline silicon solar cell with dual interface gratings. The structure combines the front dielectric nanowalls and the sinusoidal plasmonic grating at back reflector. We show that having specific interfaces with well-chosen period, fill factor and height can allow more efficient dielectric and plasmonic modes coupling into active layer and can improve the solar cell performance. For 1 μm active layer case, the optimal result for the proposed structure achieves short-circuit current of 23.6 mA/cm2, which performs over 50% better than flat solar cell structure, the short-circuit current of which is 15.5 mA/cm2. In addition, the active layer thickness and angular analysis show that the proposed structure maintains its advantage over flat structure.

Determination of Etch Rate Behavior of 4H-SiC Using Chlorine Trifluoride Gas

NASA Astrophysics Data System (ADS)

Miura, Yutaka; Habuka, Hitoshi; Katsumi, Yusuke; Oda, Satoko; Fukai, Yasushi; Fukae, Katsuya; Kato, Tomohisa; Okumura, Hajime; Arai, Kazuo

2007-12-01

The etch rate of single-crystalline 4H-SiC is studied using chlorine trifluoride gas at 673-973 K and atmospheric pressure in a cold wall horizontal reactor. The 4H-SiC etch rate can be higher than 10 μm/min at substrate temperatures higher than 723 K. The etch rate increases with the chlorine trifluoride gas flow rate. The etch rate is calculated by taking into account the transport phenomena in the reactor including the chemical reaction at the substrate surface. The flat etch rate at the higher substrate temperatures is caused mainly by the relationship between the transport rate and the surface chemical reaction rate of chlorine trifluoride gas.

Biological synthesis of triangular gold nanoprisms

NASA Astrophysics Data System (ADS)

Shankar, S. Shiv; Rai, Akhilesh; Ankamwar, Balaprasad; Singh, Amit; Ahmad, Absar; Sastry, Murali

2004-07-01

The optoelectronic and physicochemical properties of nanoscale matter are a strong function of particle size. Nanoparticle shape also contributes significantly to modulating their electronic properties. Several shapes ranging from rods to wires to plates to teardrop structures may be obtained by chemical methods; triangular nanoparticles have been synthesized by using a seeded growth process. Here, we report the discovery that the extract from the lemongrass plant, when reacted with aqueous chloroaurate ions, yields a high percentage of thin, flat, single-crystalline gold nanotriangles. The nanotriangles seem to grow by a process involving rapid reduction, assembly and room-temperature sintering of 'liquid-like' spherical gold nanoparticles. The anisotropy in nanoparticle shape results in large near-infrared absorption by the particles, and highly anisotropic electron transport in films of the nanotriangles.

Synthesis of two-dimensional TlxBi1−x compounds and Archimedean encoding of their atomic structure

PubMed Central

Gruznev, Dimitry V.; Bondarenko, Leonid V.; Matetskiy, Andrey V.; Mihalyuk, Alexey N.; Tupchaya, Alexandra Y.; Utas, Oleg A.; Eremeev, Sergey V.; Hsing, Cheng-Rong; Chou, Jyh-Pin; Wei, Ching-Ming; Zotov, Andrey V.; Saranin, Alexander A.

2016-01-01

Crystalline atomic layers on solid surfaces are composed of a single building block, unit cell, that is copied and stacked together to form the entire two-dimensional crystal structure. However, it appears that this is not an unique possibility. We report here on synthesis and characterization of the one-atomic-layer-thick TlxBi1−x compounds which display quite a different arrangement. It represents a quasi-periodic tiling structures that are built by a set of tiling elements as building blocks. Though the layer is lacking strict periodicity, it shows up as an ideally-packed tiling of basic elements without any skips or halting. The two-dimensional TlxBi1−x compounds were formed by depositing Bi onto the Tl-covered Si(111) surface where Bi atoms substitute appropriate amount of Tl atoms. Atomic structure of each tiling element as well as arrangement of TlxBi1−x compounds were established in a detail. Electronic properties and spin texture of the selected compounds having periodic structures were characterized. The shown example demonstrates possibility for the formation of the exotic low-dimensional materials via unusual growth mechanisms. PMID:26781340

Dopant activation in Sn-doped Ga2O3 investigated by X-ray absorption spectroscopy

NASA Astrophysics Data System (ADS)

Siah, S. C.; Brandt, R. E.; Lim, K.; Schelhas, L. T.; Jaramillo, R.; Heinemann, M. D.; Chua, D.; Wright, J.; Perkins, J. D.; Segre, C. U.; Gordon, R. G.; Toney, M. F.; Buonassisi, T.

2015-12-01

Doping activity in both beta-phase (β-) and amorphous (a-) Sn-doped gallium oxide (Ga2O3:Sn) is investigated by X-ray absorption spectroscopy (XAS). A single crystal of β-Ga2O3:Sn grown using edge-defined film-fed growth at 1725 °C is compared with amorphous Ga2O3:Sn films deposited at low temperature (<300 °C). Our XAS analyses indicate that activated Sn dopant atoms in conductive single crystal β-Ga2O3:Sn are present as Sn4+, preferentially substituting for Ga at the octahedral site, as predicted by theoretical calculations. In contrast, inactive Sn atoms in resistive a-Ga2O3:Sn are present in either +2 or +4 charge states depending on growth conditions. These observations suggest the importance of growing Ga2O3:Sn at high temperature to obtain a crystalline phase and controlling the oxidation state of Sn during growth to achieve dopant activation.

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

Li, Xiao; Martínez-González, José A.; Hernández-Ortiz, Juan P.

Liquid crystal blue phases (BPs) are highly ordered at two levels. Molecules exhibit orientational order at nanometer length scales, while chirality leads to ordered arrays of doubletwisted cylinders over micrometer scales. Past studies of polycrystalline BPs were challenged by grain boundaries between randomly oriented crystalline nanodomains. Here, the nucleation of BPs is controlled with considerable precision by relying on chemically nano-patterned surfaces, leading to macroscopic single-crystal BP specimens where the dynamics of meso-crystal formation can be directly observed. Theory and experiments show that transitions between two BPs having a different network structure proceed through local re-organization of the crystalline array,more » without diffusion of the double twisted cylinders. In solid crystals, martensitic transformations between crystal structures involve the concerted motion of a few atoms, without diffusion. The transformation between BPs, where crystal features arise in the sub-micron regime, is found to be martensitic in nature, with the diffusion-less feature associated to the collective behavior of the double twist cylinders. Single-crystal BPs are shown to offer fertile grounds for the study of directed crystal-nucleation and the controlled growth of soft matter.« less

Molecular dynamics of single-particle impacts predicts phase diagrams for large scale pattern formation.

PubMed

Norris, Scott A; Samela, Juha; Bukonte, Laura; Backman, Marie; Djurabekova, Flyura; Nordlund, Kai; Madi, Charbel S; Brenner, Michael P; Aziz, Michael J

2011-01-01

Energetic particle irradiation can cause surface ultra-smoothening, self-organized nanoscale pattern formation or degradation of the structural integrity of nuclear reactor components. A fundamental understanding of the mechanisms governing the selection among these outcomes has been elusive. Here we predict the mechanism governing the transition from pattern formation to flatness using only parameter-free molecular dynamics simulations of single-ion impacts as input into a multiscale analysis, obtaining good agreement with experiment. Our results overturn the paradigm attributing these phenomena to the removal of target atoms via sputter erosion: the mechanism dominating both stability and instability is the impact-induced redistribution of target atoms that are not sputtered away, with erosive effects being essentially irrelevant. We discuss the potential implications for the formation of a mysterious nanoscale topography, leading to surface degradation, of tungsten plasma-facing fusion reactor walls. Consideration of impact-induced redistribution processes may lead to a new design criterion for stability under irradiation.

Effect of sputtering power on crystallinity, intrinsic defects, and optical and electrical properties of Al-doped ZnO transparent conducting thin films for optoelectronic devices

NASA Astrophysics Data System (ADS)

Hu, Yu Min; Li, Jung Yu; Chen, Nai Yun; Chen, Chih Yu; Han, Tai Chun; Yu, Chin Chung

2017-02-01

The crystallinity and intrinsic defects of transparent conducting oxide (TCO) films have a high impact on their optical and electrical properties and therefore on the performance of devices incorporating such films, including flat panel displays, electro-optical devices, and solar cells. The optical and electrical properties of TCO films can be modified by tailoring their deposition parameters, which makes proper understanding of these parameters crucial. Magnetron sputtering is the most adaptable method for preparing TCO films used in industrial applications. In this study, we investigate the direct and inter-property correlation effects of sputtering power (PW) on the crystallinity, intrinsic defects, and optical and electrical properties of Al-doped ZnO (AZO) TCO films. All of the films were preferentially c-axis-oriented with a wurtzite structure and had an average transmittance of over 80% in the visible wavelength region. Scanning electron microscopy images revealed significantly increased AZO film grain sizes for PW ≥ 150 W, which may lead to increased conductivity, carrier concentration, and optical band gaps but decreased carrier mobility and in-plane compressive stress in AZO films. Photoluminescence results showed that, with increasing PW, the near band edge emission gradually dominates the defect-related emissions in which zinc interstitial (Zni), oxygen vacancy (VO), and oxygen interstitial (Oi) are possibly responsible for emissions at 3.08, 2.8, and 2.0 eV, respectively. The presence of Zni- and Oi-related emissions at PW ≥ 150 W indicates a slight increase in the presence of Al atoms substituted at Zn sites (AlZn). The presence of Oi at PW ≥ 150 W was also confirmed by X-ray photoelectron spectroscopy results. These results clearly show that the crystallinity and intrinsic-defect type of AZO films, which dominate their optical and electrical properties, may be controlled by PW. This understanding may facilitate the development of TCO-based optoelectronic devices for industrial production.

Crystalline Structure and Vacancy Ordering across a Surface Phase Transition in Sn/Cu(001).

PubMed

Martínez-Blanco, J; Joco, V; Quirós, C; Segovia, P; Michel, E G

2018-01-18

We report a surface X-ray diffraction study of the crystalline structure changes and critical behavior across the (3√2 × √2)R45° → (√2 × √2)R45° surface phase transition at 360 K for 0.5 monolayers of Sn on Cu(100). The phase transition is of the order-disorder type and is due to the disordering of the Cu atomic vacancies present in the low temperature phase. Two different atomic sites for Sn atoms, characterized by two different heights, are maintained across the surface phase transition.

Characterization of Graphene Grown Directly on Crystalline Substrates

NASA Astrophysics Data System (ADS)

Rothwell, Sara L.

Graphene has become one of the most popular materials under research, particularly since the 2010 Nobel Prize in Physics. Many visions posit that graphene electronics will be some of the fastest and smallest circuitry physically feasible, however before this becomes reality the scientific community must gain a firm handle on the creation of semiconducting varieties of graphene. In addition, well understood epitaxial growth of graphene on insulating materials will add to the facility of fabricating all-carbon electronics. This thesis presents experimental work detailing the growth of pristine graphene grown on sapphire (GOS) through the thermal decomposition of acetylene, and the electronic characterization of graphene grown on nitrogen-seeded silicon carbide (NG), a semiconducting variety of graphene grown in collaboration with researchers at Georgia Institute of Technology and Rutgers University. GOS displays turbostratic stacking and characteristics of monolayer graphene as analyzed by Raman spectroscopy and atomic force microscopy. Scanning tunneling microscopy characterization of NG illustrates a topography of pleats from 0.5-2 nm tall, 1-4 nm thick, and 1-20 nm long, as well as atomically flat plateaus and other areas of intermixed features. Scanning tunneling spectroscopy measurements across NG features show peaks interpreted as Landau levels induced by strain. Analysis of these Landau levels in coordination with previous characterization concludes that a model employing a bandgap fits best.

Fabrication of ion bombardment induced rippled TiO₂ surfaces to influence subsequent organic thin film growth.

PubMed

Kratzer, Markus; Szajna, Konrad; Wrana, Domink; Belza, Wojciech; Krok, Franciszek; Teichert, Christian

2018-05-23

Control over organic thin film growth is a central issue in the development of organic electronics. The anisotropy and extended size of the molecular building blocks introduce a high degree of complexity within the formation of thin films. This complexity can be even increased for substrates with induced, sophisticated morphology and anisotropy. Thus, targeted structuring like ion beam mediated modification of substrates in order to create ripples, pyramids, or pit structures provides a further degree of freedom in manipulating the growth morphology of organic thin films. We provide a comprehensive review of recent work on para-hexaphenyl (C36H26, 6P) as a typical representative of the class of small, rod-like conjugated molecules and rutile TiO2(110) as an example for a transparent oxide electrode to demonstrate the effect of ion beam induced nanostructuring on organic thin film growth. Starting from molecular growth on smooth, atomically flat TiO2(110) (11) surfaces, we investigate the influence of the ripple size on the resulting 6P thin films. The achieved 6P morphologies are either crystalline nano-needles composed of flat lying molecules or islands consisting of upright standing 6P, which are elongated in ripple direction. The islands' length to width ratio can be controlled by tuning of the ripples' shape. © 2018 IOP Publishing Ltd.

Characterizing Crystalline-Vitreous Structures: From Atomically Resolved Silica to Macroscopic Bubble Rafts

ERIC Educational Resources Information Center

Burson, Kristen M.; Schlexer, Philomena; Bu¨chner, Christin; Lichtenstein, Leonid; Heyde, Markus; Freund, Hans-Joachim

2015-01-01

A two-part experiment using bubble rafts to analyze amorphous structures is presented. In the first part, the distinctions between crystalline and vitreous structures are examined. In the second part, the interface between crystalline and amorphous regions is considered. Bubble rafts are easy to produce and provide excellent analogy to recent…

Electron microscopy observation of TiO2 nanocrystal evolution in high-temperature atomic layer deposition.

PubMed

Shi, Jian; Li, Zhaodong; Kvit, Alexander; Krylyuk, Sergiy; Davydov, Albert V; Wang, Xudong

2013-01-01

Understanding the evolution of amorphous and crystalline phases during atomic layer deposition (ALD) is essential for creating high quality dielectrics, multifunctional films/coatings, and predictable surface functionalization. Through comprehensive atomistic electron microscopy study of ALD TiO2 nanostructures at designed growth cycles, we revealed the transformation process and sequence of atom arrangement during TiO2 ALD growth. Evolution of TiO2 nanostructures in ALD was found following a path from amorphous layers to amorphous particles to metastable crystallites and ultimately to stable crystalline forms. Such a phase evolution is a manifestation of the Ostwald-Lussac Law, which governs the advent sequence and amount ratio of different phases in high-temperature TiO2 ALD nanostructures. The amorphous-crystalline mixture also enables a unique anisotropic crystal growth behavior at high temperature forming TiO2 nanorods via the principle of vapor-phase oriented attachment.

Exposing high-energy surfaces by rapid-anneal solid phase epitaxy

DOE PAGES

Wang, Y.; Song, Y.; Peng, R.; ...

2017-08-08

The functional design of nanoscale transition metal oxide heterostructures depends critically on the growth of atomically flat epitaxial thin films. Much of the time, improved functionality is expected for heterostructures and surfaces with orientations that do not have the lowest surface free energy. For example, crystal faces with a high surface free energy, such as rutile (001) planes, frequently exhibit higher catalytic activities but are correspondingly harder to synthesize due to energy-lowering faceting transitions. We propose a broadly applicable rapid-anneal solid phase epitaxial synthesis approach for the creation of atomically flat, high surface free energy oxide heterostructures. We also demonstratemore » its efficacy via the synthesis of atomically flat, epitaxial RuO 2(001) films with a superior oxygen evolution activity, quantified by their lower onset potential and higher current density, relative to that of more common RuO 2(110) films.« less

Communication: Two types of flat-planes conditions in density functional theory.

PubMed

Yang, Xiaotian Derrick; Patel, Anand H G; Miranda-Quintana, Ramón Alain; Heidar-Zadeh, Farnaz; González-Espinoza, Cristina E; Ayers, Paul W

2016-07-21

Using results from atomic spectroscopy, we show that there are two types of flat-planes conditions. The first type of flat-planes condition occurs when the energy as a function of the number of electrons of each spin, Nα and Nβ, has a derivative discontinuity on a line segment where the number of electrons, Nα + Nβ, is an integer. The second type of flat-planes condition occurs when the energy has a derivative discontinuity on a line segment where the spin polarization, Nα - Nβ, is an integer, but does not have a discontinuity associated with an integer number of electrons. Type 2 flat planes are rare-we observed just 15 type 2 flat-planes conditions out of the 4884 cases we tested-but their mere existence has implications for the design of exchange-correlation energy density functionals. To facilitate the development of functionals that have the correct behavior with respect to both fractional number of electrons and fractional spin polarization, we present a dataset for the chromium atom and its ions that can be used to test new functionals.

Atomically Thin Heterostructures Based on Single-Layer Tungsten Diselenide and Graphene [Plus Supplemental Information

DOE PAGES

Lin, Yu-Chuan; Chang, Chih-Yuan S.; Ghosh, Ram Krishna; ...

2014-11-10

Heterogeneous engineering of two-dimensional layered materials, including metallic graphene and semiconducting transition metal dichalcogenides, presents an exciting opportunity to produce highly tunable electronic and optoelectronic systems. We report the direct growth of highly crystalline, monolayer tungsten diselenide (WSe 2) on epitaxial graphene (EG). Raman spectroscopy and photoluminescence confirms high-quality WSe 2 monolayers; while transmission electron microscopy shows an atomically sharp interface and low energy electron diffraction confirms near perfect orientation between WSe 2 and EG. Vertical transport measurements across the WSe 2/EG heterostructure provides evidence that a tunnel barrier exists due to the van der Waals gap, and is supportedmore » by density functional theory that predicts a 1.6 eV barrier for transport from WSe 2 to graphene.« less

Adsorbed states of chlorophenol on Cu(110) and controlled switching of single-molecule junctions

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

Okuyama, H., E-mail: hokuyama@kuchem.kyoto-u.ac.jp; Kitaguchi, Y.; Hattori, T.

A molecular junction of substituted benzene (chlorophenol) is fabricated and controlled by using a scanning tunneling microscope (STM). Prior to the junction formation, the bonding geometry of the molecule on the surface is characterized by STM and electron energy loss spectroscopy (EELS). EELS shows that the OH group of chlorophenol is dissociated on Cu(110) and that the molecule is bonded nearly flat to the surface via an O atom, with the Cl group intact. We demonstrate controlled contact of an STM tip to the “available” Cl group and lift-up of the molecule while it is anchored to the surface viamore » an O atom. The asymmetric bonding motifs of the molecule to the electrodes allow for reversible control of the junction.« less

Electron transport in zinc-blende wurtzite biphasic gallium nitride nanowires and GaNFETs

DOE PAGES

Jacobs, Benjamin W.; Ayres, Virginia M.; Stallcup, Richard E.; ...

2007-10-19

Two-point and four-point probe electrical measurements of a biphasic gallium nitride nanowire and current–voltage characteristics of a gallium nitride nanowire based field effect transistor are reported. The biphasic gallium nitride nanowires have a crystalline homostructure consisting of wurtzite and zinc-blende phases that grow simultaneously in the longitudinal direction. There is a sharp transition of one to a few atomic layers between each phase. Here, all measurements showed high current densities. Evidence of single-phase current transport in the biphasic nanowire structure is discussed.

Method For Growth of Crystal Surfaces and Growth of Heteroepitaxial Single Crystal Films Thereon

NASA Technical Reports Server (NTRS)

Powell, J. Anthony (Inventor); Larkin, David J. (Inventor); Neudeck, Philip G. (Inventor); Matus, Lawrence G. (Inventor)

2000-01-01

A method of growing atomically-flat surfaces and high quality low-defect crystal films of semiconductor materials and fabricating improved devices thereon is discussed. The method is also suitable for growing films heteroepitaxially on substrates that are different than the film. The method is particularly suited for growth of elemental semiconductors (such as Si), compounds of Groups III and V elements of the Periodic Table (such as GaN), and compounds and alloys of Group IV elements of the Periodic Table (such as SiC).

13. AERIAL VIEW OF THE ROCKY FLATS PLANT FROM DIRECTLY ...

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

13. AERIAL VIEW OF THE ROCKY FLATS PLANT FROM DIRECTLY OVERHEAD IN 1954. IN 1950, DOW CHEMICAL COMPANY WAS CHOSEN BY THE ATOMIC ENERGY COMMISSION TO ESTABLISH THE ROCKY FLATS PLANT AS AN ATOMIC BOMB TRIGGER FABRICATION FACILITY. THE CRITERIA FOR SITING SUCH A PLANT INCLUDED A LOCATION WEST OF THE MISSISSIPPI, NORTH OF TEXAS, SOUTH OF THE NORTHERN BORDER OF COLORADO, AND EAST OF UTAH; A DRY MODERATE CLIMATE; A SUPPORTING POPULATION OF AT LEAST 25,000 PEOPLE; AND ACCESSIBILITY FROM LOS ALAMOS, NM, CHICAGO, IL, AND ST. LOUIS, MO. TWENTY-ONE AREAS IN THE UNITED STATES WERE SUGGESTED; SEVEN LOCATIONS WERE SCREENED IN THE DENVER AREA. THIS FOUR-SQUARE MILE AREA WAS SELECTED AND CONSTRUCTION BEGAN IN 1951 (8/31/54). - Rocky Flats Plant, Bounded by Indiana Street & Routes 93, 128 & 72, Golden, Jefferson County, CO

TiS2 and ZrS2 single- and double-wall nanotubes: first-principles study.

PubMed

Bandura, Andrei V; Evarestov, Robert A

2014-02-15

Hybrid density functional theory has been applied for investigations of the electronic and atomic structure of bulk phases, nanolayers, and nanotubes based on titanium and zirconium disulfides. Calculations have been performed on the basis of the localized atomic functions by means of the CRYSTAL-2009 computer code. The full optimization of all atomic positions in the regarded systems has been made to study the atomic relaxation and to determine the most favorable structures. The different layered and isotropic bulk phases have been considered as the possible precursors of the nanotubes. Calculations on single-walled TiS2 and ZrS2 nanotubes confirmed that the nanotubes obtained by rolling up the hexagonal crystalline layers with octahedral 1T morphology are the most stable. The strain energy of TiS2 and ZrS2 nanotubes is small, does not depend on the tube chirality, and approximately obeys to D(-2) law (D is nanotube diameter) of the classical elasticity theory. It is greater than the strain energy of the similar TiO2 and ZrO2 nanotubes; however, the formation energy of the disulfide nanotubes is considerably less than the formation energy of the dioxide nanotubes. The distance and interaction energy between the single-wall components of the double-wall nanotubes is proved to be close to the distance and interaction energy between layers in the layered crystals. Analysis of the relaxed nanotube shape using radial coordinate of the metal atoms demonstrates a small but noticeable deviation from completely cylindrical cross-section of the external walls in the armchair-like double-wall nanotubes. Copyright © 2013 Wiley Periodicals, Inc.

A Filtering Method to Reveal Crystalline Patterns from Atom Probe Microscopy Desorption Maps

DTIC Science & Technology

2016-03-26

Gault, S.P. Ringer, J.M. Cairney, Atom probe crystallography : characterization of grain boundary orientation relationships in nanocrystalline...J.M. Cairney, Atom probe crystallography : atomic- scale 3-D orientation mapping, Scr. Mater. 66 (11) (2012) 907. L. Yao /MethodsX 3 (2016) 268–273 273

Three-dimensional coordinates of individual atoms in materials revealed by electron tomography

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

Xu, Rui; Chen, Chien-Chun; Wu, Li

Crystallography, the primary method for determining the 3D atomic positions in crystals, has been fundamental to the development of many fields of science. However, the atomic positions obtained from crystallography represent a global average of many unit cells in a crystal. In this paper, we report, for the first time, the determination of the 3D coordinates of thousands of individual atoms and a point defect in a material by electron tomography with a precision of ~19 pm, where the crystallinity of the material is not assumed. From the coordinates of these individual atoms, we measure the atomic displacement field andmore » the full strain tensor with a 3D resolution of ~1 nm 3 and a precision of ~10 -3, which are further verified by density functional theory calculations and molecular dynamics simulations. Finally, the ability to precisely localize the 3D coordinates of individual atoms in materials without assuming crystallinity is expected to find important applications in materials science, nanoscience, physics, chemistry and biology.« less

Three-dimensional coordinates of individual atoms in materials revealed by electron tomography

DOE PAGES

Xu, Rui; Chen, Chien-Chun; Wu, Li; ...

2015-09-21

Crystallography, the primary method for determining the 3D atomic positions in crystals, has been fundamental to the development of many fields of science. However, the atomic positions obtained from crystallography represent a global average of many unit cells in a crystal. In this paper, we report, for the first time, the determination of the 3D coordinates of thousands of individual atoms and a point defect in a material by electron tomography with a precision of ~19 pm, where the crystallinity of the material is not assumed. From the coordinates of these individual atoms, we measure the atomic displacement field andmore » the full strain tensor with a 3D resolution of ~1 nm 3 and a precision of ~10 -3, which are further verified by density functional theory calculations and molecular dynamics simulations. Finally, the ability to precisely localize the 3D coordinates of individual atoms in materials without assuming crystallinity is expected to find important applications in materials science, nanoscience, physics, chemistry and biology.« less

Formation of crystalline InGaO₃(ZnO)n nanowires via the solid-phase diffusion process using a solution-based precursor.

PubMed

Guo, Yujie; Van Bilzen, Bart; Locquet, Jean Pierre; Seo, Jin Won

2015-12-11

One-dimensional single crystalline InGaO3(ZnO)n (IGZO) nanostructures have great potential for various electrical and optical applications. This paper demonstrates for the first time, to our knowledge, a non-vacuum route for the synthesis of IGZO nanowires by annealing ZnO nanowires covered with solution-based IGZO precursor. This method results in nanowires with highly periodic IGZO superlattice structure. The phase transition of IGZO precursor during thermal treatment was systematically studied. Transmission electron microscopy studies reveal that the formation of the IGZO structure is driven by anisotropic inter-diffusion of In, Ga, and Zn atoms, and also by the crystallization of the IGZO precursor. Optical measurements using cathodoluminescence and UV-vis spectroscopy confirm that the nanowires consist of the IGZO compound with wide optical band gap and suppressed luminescence.

Thermodynamical and thermoelectric properties of boron doped YPd{sub 3} and YRh{sub 3}

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

Dwivedi, Shalini; Sharma, Yamini, E-mail: sharma.yamini62@gmail.com; Sharma, Ramesh

2016-05-23

The structural, electronic, thermal, and optical properties of borides of cubic non-magnetic YX{sub 3} (X=Rh, Pd) compounds and their borides which crystallize in the AuCu{sub 3} structure have been studied using the density functional theory (DFT). The flat bands in the vicinity of E{sub F} which are associated with superconductivity appear in YPd{sub 3} and YRh{sub 3} band structures. However, the B s-states enhance the flat band only in YRh{sub 3}B. The optical properties clearly show that boron insertion modifies the absorption and transmittance. The YX{sub 3} alloys and their borides exhibit valuable changes in the thermopower and ZT. Itmore » is observed that the properties of the Y-X intermetallics change significantly for the Y-Rh and Y-Pd alloys and the presence of single boron atom modifies the properties to a great extent.« less

The degree and nature of radiation damage in zircon observed by 29Si nuclear magnetic resonance

NASA Astrophysics Data System (ADS)

Farnan, I.; Salje, E. K. H.

2001-02-01

A quantitative analysis of 29Si nuclear magnetic resonance spectra of radiation damaged, natural zircons showed that the local structure in crystalline and amorphous regions depend explicitly on radiation dose. Nonpercolating amorphous islands of high density "glass" within the crystalline matrix show a low interconnectivity of SiO4 tetrahedra. This structural state is quite different from that of the high dose, percolating regions of low density glass with more polymerised tetrahedra. A continuous nonlinear dose dependence between the high and low density glass states is reported. A continuous evolution of the local structure of the crystalline phase up to the percolation point is also reported. No phase separation into binary oxides was observed. The total number of permanently displaced atoms per α-recoil event is ˜3800 atoms for low radiation doses and decreases to ˜2000 atoms for 10×1018 α events/g. No indication of partitioning of paramagnetic impurities between crystalline and amorphous regions was found for these natural zircons. The amorphous fractions of the metamict zircons were determined as a function of their accumulated radiation dose. These values coincide closely with those recently determined by x-ray diffraction studies. They are much greater than previously assumed based on density measurements. The dose dependence is consistent with the concept of direct impact amorphization in the atomic cascade following an α-recoil event.

Complex Pattern Formation from Current-Driven Dynamics of Single-Layer Epitaxial Islands on Crystalline Conducting Substrates

NASA Astrophysics Data System (ADS)

Kumar, Ashish; Dasgupta, Dwaipayan; Maroudas, Dimitrios

We report a systematic study of complex pattern formation resulting from the driven dynamics of single-layer homoepitaxial islands on face-centered cubic (FCC) crystalline conducting substrate surfaces under the action of an externally applied electric field. The analysis is based on an experimentally validated nonlinear model of mass transport via island edge atomic diffusion, which also accounts for edge diffusional anisotropy. We analyze the morphological stability and simulate the field-driven evolution of rounded islands for an electric field oriented along the fast diffusion direction. For larger than critical island sizes on {110} and {100} FCC substrates, we show that multiple necking instabilities generate complex island patterns, including void-containing islands, mediated by sequences of breakup and coalescence events and distributed symmetrically with respect to the electric field direction. We analyze the dependence of the formed patterns on the original island size and on the duration of application of the external field. Starting from a single large rounded island, we characterize the evolution of the number of daughter islands and their average size and uniformity. The analysis reveals that the pattern formation kinetics follows a universal scaling relation. Division of Materials Sciences & Engineering, Office of Basic Energy Sciences, U.S. Department of Energy (Award No.: DE-FG02-07ER46407).

Diffusion and the Thermal Stability of Amorphous Copper-Zirconium

NASA Astrophysics Data System (ADS)

Stelter, Eric Carl

Measurements have been made of diffusion and thermal relaxation in amorphous Cu(,50)Zr(,50). Samples were prepared by melt-spinning under vacuum. Diffusion measurements were made over the temperature range from 317 to 385 C, using Ag and Au as substitutional impurities, by means of Auger electron spectrometry (AES) and Rutherford backscattering spectrometry (RBS). Thermal measurements were made by differential scanning calorimetry (DSC) up to 550 C. The diffusion coefficients of Ag and Au in amorphous Cu(,50)Zr(,50) are found to be somewhat higher than, but very close in magnitude to the coefficient of self-diffusion in crystalline Cu at the same temperatures. The activation energies for diffusion in the amorphous alloy are 0.72 to 1.55 eV/atom, much closer to the activation energy for self-diffusion in liquid Cu, 0.42 eV/atom, than that for the crystalline solid, 2.19 eV/atom. The mechanism for diffusion in the amorphous metal is presumably quite different from the monovacancy mechanism dominant in the crystalline solid. The pre-exponential terms are found to be extremely small, on the order of 10('-10) to 10('-11) cm('2)/sec for Ag diffusion. This indicates that diffusion in amorphous Cu(,50)Zr(,50) may involve an extended defect of 10 or more atoms. Analysis of the data in terms of the free -volume model also lends strength to this conclusion and indicates that the glass is composed of liquid-like clusters of 15 to 20 atoms. The initial stage of relaxation in amorphous CuZr occurs with a spectrum of activation energies. The lowest activation energy involved, 0.78 eV/atom, is almost identical to the average activation energy of Ag diffusion in the glass, 0.77 eV/atom, indicating that relaxation occurs primarily through diffusion. The activation energy of crystallization, determined by Kissinger's method, is 3.10 eV/atom. The large difference, on the order of 2.3 eV/atom, between the activation energies of crystallization and diffusion is attributed to the energy required to nucleate the crystalline phase.

Biocompatible low Young's modulus achieved by strong crystallographic elastic anisotropy in Ti-15Mo-5Zr-3Al alloy single crystal.

PubMed

Lee, S-H; Todai, M; Tane, M; Hagihara, K; Nakajima, H; Nakano, T

2012-10-01

The elastic anisotropy of the Ti-15Mo-5Zr-3Al (mass%) β-Ti alloy, an ISO certified biomedical material, was investigated using its single crystal. It was revealed that the Young's modulus exhibited pronounced anisotropy. The Young's modulus was reduced to 44.4GPa along the 〈100〉 direction in the Ti-15Mo-5Zr-3Al single crystal, that is comparable to that of human cortical bones. We determined the strategy that β-Ti alloys with extremely low moduli can be developed by reducing the electron-atom (e/a) ratio in alloys, and by suppressing the formation of the ω-phase at the same time. This new knowledge must lead to the development of "single crystalline β-Ti implant materials" as hard tissue replacements for reducing the stress shielding effect. Copyright © 2012 Elsevier Ltd. All rights reserved.

A hydrothermal peroxo method for preparation of highly crystalline silica-titania photocatalysts.

PubMed

Krivtsov, Igor; Ilkaeva, Marina; Avdin, Viacheslav; Khainakov, Sergei; Garcìa, Jose R; Ordòñez, Salvador; Dìaz, Eva; Faba, Laura

2015-04-15

A new completely inorganic method of preparation of silica-titania photocatalyst has been described. It has been established that the addition of silica promotes crystallinity of TiO2 anatase phase. Relative crystallinity and TiO2 crystal size in the silica-titania particles increase with the silica content until SiO2/TiO2 molar ratio of 0.9, but at higher molar ratios they start to decrease. The single-source precursor containing peroxo titanic (PTA) and silicic acids has been proved to be responsible for high crystallinity of TiO2 encapsulated into amorphous silica. It has been proposed that peroxo groups enhance rapid formation of crystalline titania seeds, while silica controls their growth. It has been concluded from the TEM that the most morphologically uniform anatase crystallites covered with SiO2 particles are prepared at SiO2/TiO2 molar ratio of 0.4. This sample, according to (29)Si NMR, also shows the high content of hydroxylated silica Q(3) and Q(2) groups, and it is the most photocatalytically active in UV-assisted decomposition of methylene blue among the tested materials. It has been determined that the increase in the amount of the condensed Q(4) silica in the mixed oxides leads to the decrease in photocatalytic performance of the material, despite its better crystallinity. High crystallinity, low degree of incorporation of Ti atoms in SiO2 in the mixed oxide and adsorption of methylene blue in the vicinity of photoactive sites on the hydroxylated silica have been considered as the main factors determining the high degradation degree of methylene blue in the presence of silica-titania. Copyright © 2014 Elsevier Inc. All rights reserved.

Targeted Single-Site MOF Node Modification: Trivalent Metal Loading via Atomic Layer Deposition

DOE PAGES

Kim, In Soo; Borycz, Joshua; Platero-Prats, Ana E.; ...

2015-07-02

Postsynthetic functionalization of metal organic frameworks (MOFs) enables the controlled, high-density incorporation of new atoms on a crystallographically precise framework. Leveraging the broad palette of known atomic layer deposition (ALD) chemistries, ALD in MOFs (AIM) is one such targeted approach to construct diverse, highly functional, few-atom clusters. In this paper, we demonstrate the saturating reaction of trimethylindium (InMe 3) with the node hydroxyls and ligated water of NU-1000, which takes place without significant loss of MOF crystallinity or internal surface area. We computationally identify the elementary steps by which trimethylated trivalent metal compounds (ALD precursors) react with this Zr-based MOFmore » node to generate a uniform and well characterized new surface layer on the node itself, and we predict a final structure that is fully consistent with experimental X-ray pair distribution function (PDF) analysis. Finally, we further demonstrate tunable metal loading through controlled number density of the reactive handles (–OH and –OH 2) achieved through node dehydration at elevated temperatures.« less

Absence of single critical dose for the amorphization of quartz under ion irradiation

NASA Astrophysics Data System (ADS)

Zhang, S.; Pakarinen, O. H.; Backholm, M.; Djurabekova, F.; Nordlund, K.; Keinonen, J.; Wang, T. S.

2018-01-01

In this work, we first simulated the amorphization of crystalline quartz under 50 keV 23 Na ion irradiation with classical molecular dynamics (MD). We then used binary collision approximation algorithms to simulate the Rutherford backscattering spectrometry in channeling conditions (RBS-C) from these irradiated MD cells, and compared the RBS-C spectra with experiments. The simulated RBS-C results show an agreement with experiments in the evolution of amorphization as a function of dose, showing what appears to be (by this measure) full amorphization at about 2.2 eVṡatom-1 . We also applied other analysis methods, such as angular structure factor, Wigner-Seitz, coordination analysis and topological analysis, to analyze the structural evolution of the irradiated MD cells. The results show that the atomic-level structure of the sample keeps evolving after the RBS signal has saturated, until the dose of about 5 eVṡatom-1 . The continued evolution of the SiO2 structure makes the definition of what is, on the atomic level, an amorphized quartz ambiguous.

Targeted Single-Site MOF Node Modification: Trivalent Metal Loading via Atomic Layer Deposition

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

Kim, In Soo; Borycz, Joshua; Platero-Prats, Ana E.

Postsynthetic functionalization of metal organic frameworks (MOFs) enables the controlled, high-density incorporation of new atoms on a crystallographically precise framework. Leveraging the broad palette of known atomic layer deposition (ALD) chemistries, ALD in MOFs (AIM) is one such targeted approach to construct diverse, highly functional, few-atom clusters. In this paper, we demonstrate the saturating reaction of trimethylindium (InMe 3) with the node hydroxyls and ligated water of NU-1000, which takes place without significant loss of MOF crystallinity or internal surface area. We computationally identify the elementary steps by which trimethylated trivalent metal compounds (ALD precursors) react with this Zr-based MOFmore » node to generate a uniform and well characterized new surface layer on the node itself, and we predict a final structure that is fully consistent with experimental X-ray pair distribution function (PDF) analysis. Finally, we further demonstrate tunable metal loading through controlled number density of the reactive handles (–OH and –OH 2) achieved through node dehydration at elevated temperatures.« less

“Glass-like” thermal conductivity gradually induced in thermoelectric Sr{sub 8}Ga{sub 16}Ge{sub 30} clathrate by off-centered guest atoms

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

Christensen, Sebastian; Schmøkel, Mette Stokkebro; Borup, Kasper Andersen

The origin of the “glass-like” plateau in thermal conductivity of inorganic type I clathrates has been debated for more than a decade. Here, it is demonstrated that the low temperature thermal conductivity of Sr{sub 8}Ga{sub 16}Ge{sub 30} can be controlled by the synthesis method: A flux-grown sample has a “glass-like” plateau in thermal conductivity at low temperature, while a zone-melted sample instead has a crystalline peak. A combination of flux-growth and zone-melting produces an intermediate thermal conductivity. In a comprehensive study of three single crystal samples, it is shown by neutron diffraction that the transition from crystalline peak to “glass-like”more » plateau is related to an increase in Sr guest atom off-centering distance from 0.24 Å to 0.43 Å. By modifying ab initio calculated force constants for the guest atom to an isotropic model, we reproduce both measured heat capacity and inelastic neutron scattering data. The transition from peak to plateau in the thermal conductivity can be modeled by a combined increase of Rayleigh and disorder scattering. Measurement of heat capacity refutes simple models for tunneling of Sr between off-center sites. Furthermore, the electronic properties of the same samples are characterized by Hall carrier density, Seebeck coefficient, and resistivity. The present comprehensive analysis excludes tunneling and charge carrier scattering as dominant contributors to the “glass-like” plateau. The increased guest atom off-centering distance controlled by synthesis provides a possible microscopic mechanism for reducing the low temperature thermal conductivity of clathrates.« less

Solution-grown organic single-crystalline p-n junctions with ambipolar charge transport.

PubMed

Fan, Congcheng; Zoombelt, Arjan P; Jiang, Hao; Fu, Weifei; Wu, Jiake; Yuan, Wentao; Wang, Yong; Li, Hanying; Chen, Hongzheng; Bao, Zhenan

2013-10-25

Organic single-crystalline p-n junctions are grown from mixed solutions. First, C60 crystals (n-type) form and, subsequently, C8-BTBT crystals (p-type) nucleate heterogeneously on the C60 crystals. Both crystals continue to grow simultaneously into single-crystalline p-n junctions that exhibit ambipolar charge transport characteristics. This work provides a platform to study organic single-crystalline p-n junctions. © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Electron ptychographic phase imaging of light elements in crystalline materials using Wigner distribution deconvolution

DOE PAGES

Yang, Hao; MacLaren, Ian; Jones, Lewys; ...

2017-04-01

Recent development in fast pixelated detector technology has allowed a two dimensional diffraction pattern to be recorded at every probe position of a two dimensional raster scan in a scanning transmission electron microscope (STEM), forming an information-rich four dimensional (4D) dataset. Electron ptychography has been shown to enable efficient coherent phase imaging of weakly scattering objects from a 4D dataset recorded using a focused electron probe, which is optimised for simultaneous incoherent Z-contrast imaging and spectroscopy in STEM. Thus coherent phase contrast and incoherent Z-contrast imaging modes can be efficiently combined to provide a good sensitivity of both light andmore » heavy elements at atomic resolution. Here, we explore the application of electron ptychography for atomic resolution imaging of strongly scattering crystalline specimens, and present experiments on imaging crystalline specimens including samples containing defects, under dynamical channelling conditions using an aberration corrected microscope. A ptychographic reconstruction method called Wigner distribution deconvolution (WDD) was implemented. Our experimental results and simulation results suggest that ptychography provides a readily interpretable phase image and great sensitivity for imaging light elements at atomic resolution in relatively thin crystalline materials.« less

Single molecule atomic force microscopy and force spectroscopy of chitosan.

PubMed

Kocun, Marta; Grandbois, Michel; Cuccia, Louis A

2011-02-01

Atomic force microscopy (AFM) and AFM-based force spectroscopy was used to study the desorption of individual chitosan polymer chains from substrates with varying chemical composition. AFM images of chitosan adsorbed onto a flat mica substrate show elongated single strands or aggregated bundles. The aggregated state of the polymer is consistent with the high level of flexibility and mobility expected for a highly positively charged polymer strand. Conversely, the visualization of elongated strands indicated the presence of stabilizing interactions with the substrate. Surfaces with varying chemical composition (glass, self-assembled monolayer of mercaptoundecanoic acid/decanethiol and polytetrafluoroethylene (PTFE)) were probed with chitosan modified AFM tips and the corresponding desorption energies, calculated from plateau-like features, were attributed to the desorption of individual polymer strands. Desorption energies of 2.0±0.3×10(-20)J, 1.8±0.3×10(-20)J and 3.5±0.3×10(-20)J were obtained for glass, SAM of mercaptoundecanoic/dodecanethiol and PTFE, respectively. These single molecule level results can be used as a basis for investigating chitosan and chitosan-based materials for biomaterial applications. Copyright © 2010 Elsevier B.V. All rights reserved.

Aluminum surface modification by a non-mass-analyzed nitrogen ion beam

NASA Astrophysics Data System (ADS)

Ohira, Shigeo; Iwaki, Masaya

Non-mass-analyzed nitrogen ion implantation into polycrystal and single crystal aluminum sheets has been carried out at an accelerating voltage of 90 kV and a dose of 1 × 10 18 N ions/cm 2 using a Zymet implanter model Z-100. The pressure during implantation rose to 10 -3 Pa due to the influence of N gas feeding into the ion source. The characteristics of the surface layers were investigated by means of Auger electron spectroscopy (AES), X-ray diffraction (XRD), transmission electron diffraction (TED), and microscopy (TEM). The AES depth profiling shows a rectangular-like distribution of N atoms and little migration of O atoms near the surface. The high dose N-implantation forms c-axis oriented aluminum nitride (AIN) crystallines, and especially irradiation of Al single crystals with N ions leads to the formation of a hcp AlN single crystal. It is concluded that the high dose N-implantation in Al can result in the formation of AlN at room temperature without any thermal annealing. Furthermore, non-mass-analyzed N-implantation at a pressure of 10 -3 Pa of the nitrogen atmosphere causes the formation of pure AlN single crystals in the Al surface layer and consequently it can be practically used for AlN production.

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.

Phase decomposition and ordering in Ni-11.3 at.% Ti studied with atom probe tomography.

PubMed

Al-Kassab, T; Kompatscher, M; Kirchheim, R; Kostorz, G; Schönfeld, B

2014-09-01

The decomposition behavior of Ni-rich Ni-Ti was reassessed using Tomographic Atom Probe (TAP) and Laser Assisted Wide Angle Tomographic Atom Probe. Single crystalline specimens of Ni-11.3 at.% Ti were investigated, the states selected from the decomposition path were the metastable γ″ and γ' states introduced on the basis of small-angle neutron scattering (SANS) and the two-phase model for evaluation. The composition values of the precipitates in these states could not be confirmed by APT data as the interface of the ordered precipitates may not be neglected. The present results rather suggest to apply a three-phase model for the interpretation of SANS measurements, in which the width of the interface remains nearly unchanged and the L12 structure close to 3:1 stoichiometry is maintained in the core of the precipitates from the γ″ to the γ' state. Copyright © 2014 Elsevier Ltd. 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

Zn nanoparticle formation in FIB irradiated single crystal ZnO

NASA Astrophysics Data System (ADS)

Pea, M.; Barucca, G.; Notargiacomo, A.; Di Gaspare, L.; Mussi, V.

2018-03-01

We report on the formation of Zn nanoparticles induced by Ga+ focused ion beam on single crystal ZnO. The irradiated materials have been studied as a function of the ion dose by means of atomic force microscopy, scanning electron microscopy, Raman spectroscopy and transmission electron microscopy, evidencing the presence of Zn nanoparticles with size of the order of 5-30 nm. The nanoparticles are found to be embedded in a shallow amorphous ZnO matrix few tens of nanometers thick. Results reveal that ion beam induced Zn clustering occurs producing crystalline particles with the same hexagonal lattice and orientation of the substrate, and could explain the alteration of optical and electrical properties found for FIB fabricated and processed ZnO based devices.

Cluster adsorption on amorphous and crystalline surfaces - A molecular dynamics study of model Pt on Cu and model Pd on Pt

NASA Technical Reports Server (NTRS)

Garofalini, S. H.; Halicioglu, T.; Pound, G. M.

1981-01-01

Molecular dynamics was used to study the structure, dispersion and short-time behavior of ten-atom clusters adsorbed onto amorphous and crystalline substrates, in which the cluster atoms differed from the substrate atoms. Two adatom-substrate model systems were chosen; one, in which the interaction energy between adatom pairs was greater than that between substrate pairs, and the other, in which the reverse was true. At relatively low temperature ranges, increased dispersion of cluster atoms occurred: (a) on the amorphous substrate as compared to the FCC(100) surface, (b) with increasing reduced temperature, and (c) with adatom-substrate interaction energy stronger than adatom-adatom interaction. Two-dimensional clusters (rafts) on the FCC(100) surface displayed migration of edge atoms only, indicating a mechanism for the cluster rotation and shape changes found in experimental studies.

Effects of Formulated Glyphosate and Adjuvant Tank Mixes on Atomization from Aerial Application Flat Fan Nozzles

DTIC Science & Technology

2012-01-01

Bradley K. Fritz,1 W. Clint Hoffmann,1 and W. E. Bagley2 Effects of Formulated Glyphosate and Adjuvant Tank Mixes on Atomization from Aerial...Application Flat Fan Nozzles REFERENCE: Fritz, Bradley K., Hoffmann, W. Clint, and Bagley, W. E., “Effects of Formulated Glyphosate and Adjuvant Tank Mixes on...factors. Twelve spray-solution treatments were evaluated, ten of which contained a formulated glyphosate product and nine of these con- tained an

Reproduction of mouse-pup ultrasonic vocalizations by nanocrystalline silicon thermoacoustic emitter

NASA Astrophysics Data System (ADS)

Kihara, Takashi; Harada, Toshihiro; Kato, Masahiro; Nakano, Kiyoshi; Murakami, Osamu; Kikusui, Takefumi; Koshida, Nobuyoshi

2006-01-01

As one of the functional properties of ultrasound generator based on efficient thermal transfer at the nanocrystalline silicon (nc-Si) layer surface, its potential as an ultrasonic simulator of vocalization signals is demonstrated by using the acoustic data of mouse-pup calls. The device composed of a surface-heating thin-film electrode, an nc-Si layer, and a single-crystalline silicon (c-Si) wafer, exhibits an almost completely flat frequency response over a wide range without any mechanical surface vibration systems. It is shown that the fabricated emitter can reproduce digitally recorded ultrasonic mouse-pups vocalizations very accurately in terms of the call duration, frequency dispersion, and sound pressure level. The thermoacoustic nc-Si device provides a powerful physical means for the understanding of ultrasonic communication mechanisms in various living animals.

Communication: Two types of flat-planes conditions in density functional theory

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

Yang, Xiaotian Derrick; Patel, Anand H. G.; González-Espinoza, Cristina E.

Using results from atomic spectroscopy, we show that there are two types of flat-planes conditions. The first type of flat-planes condition occurs when the energy as a function of the number of electrons of each spin, N{sub α} and N{sub β}, has a derivative discontinuity on a line segment where the number of electrons, N{sub α} + N{sub β}, is an integer. The second type of flat-planes condition occurs when the energy has a derivative discontinuity on a line segment where the spin polarization, N{sub α} – N{sub β}, is an integer, but does not have a discontinuity associated withmore » an integer number of electrons. Type 2 flat planes are rare—we observed just 15 type 2 flat-planes conditions out of the 4884 cases we tested—but their mere existence has implications for the design of exchange-correlation energy density functionals. To facilitate the development of functionals that have the correct behavior with respect to both fractional number of electrons and fractional spin polarization, we present a dataset for the chromium atom and its ions that can be used to test new functionals.« less

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

Silicon Nitride Equation of State

NASA Astrophysics Data System (ADS)

Swaminathan, Pazhayannur; Brown, Robert

2015-06-01

This report presents the development a global, multi-phase equation of state (EOS) for the ceramic silicon nitride (Si3N4) . Structural forms include amorphous silicon nitride normally used as a thin film and three crystalline polymorphs. Crystalline phases include hexagonal α-Si3N4, hexagonalβ-Si3N4, and the cubic spinel c-Si3N4. Decomposition at about 1900 °C results in a liquid silicon phase and gas phase products such as molecular nitrogen, atomic nitrogen, and atomic silicon. The silicon nitride EOS was developed using EOSPro which is a new and extended version of the PANDA II code. Both codes are valuable tools and have been used successfully for a variety of material classes. Both PANDA II and EOSPro can generate a tabular EOS that can be used in conjunction with hydrocodes. The paper describes the development efforts for the component solid phases and presents results obtained using the EOSPro phase transition model to investigate the solid-solid phase transitions in relation to the available shock data. Furthermore, the EOSPro mixture model is used to develop a model for the decomposition products and then combined with the single component solid models to study the global phase diagram. Sponsored by the NASA Goddard Space Flight Center Living With a Star program office.

Crystal Phase Quantum Well Emission with Digital Control.

PubMed

Assali, S; Lähnemann, J; Vu, T T T; Jöns, K D; Gagliano, L; Verheijen, M A; Akopian, N; Bakkers, E P A M; Haverkort, J E M

2017-10-11

One of the major challenges in the growth of quantum well and quantum dot heterostructures is the realization of atomically sharp interfaces. Nanowires provide a new opportunity to engineer the band structure as they facilitate the controlled switching of the crystal structure between the zinc-blende (ZB) and wurtzite (WZ) phases. Such a crystal phase switching results in the formation of crystal phase quantum wells (CPQWs) and quantum dots (CPQDs). For GaP CPQWs, the inherent electric fields due to the discontinuity of the spontaneous polarization at the WZ/ZB junctions lead to the confinement of both types of charge carriers at the opposite interfaces of the WZ/ZB/WZ structure. This confinement leads to a novel type of transition across a ZB flat plate barrier. Here, we show digital tuning of the visible emission of WZ/ZB/WZ CPQWs in a GaP nanowire by changing the thickness of the ZB barrier. The energy spacing between the sharp emission lines is uniform and is defined by the addition of single ZB monolayers. The controlled growth of identical quantum wells with atomically flat interfaces at predefined positions featuring digitally tunable discrete emission energies may provide a new route to further advance entangled photons in solid state quantum systems.

Raman imaging of lipid bilayer membrane by surface enhanced Raman scattering

NASA Astrophysics Data System (ADS)

Mori, Motoaki; Abe, Shunsuke; Kondo, Takahiro; Saito, Yuika

2018-04-01

We investigated two-dimensional lipid bilayers by spectroscopic imaging with surface enhanced Raman spectroscopy (SERS). A DSPC lipid bilayer incubated on a glass substrate was coated with a thin layer of silver. Due to the strong electromagnetic enhancement of the silver film and the affinity to lipid molecules, the Raman spectrum of a single bilayer was obtained in a 1 s exposure time with 0.1 mW of incident laser power. In the C-H vibrational region of the spectra, which is sensitive to bilayer configurations, a randomly stacked area was dominated by the CH3 asymmetric-stretch mode, whereas flat areas including double bilayers showed typical SERS spectra. The spectral features of the randomly stacked area are explained by the existence of many free lipid molecules, which is supported by DFT calculations of paired DSPC molecules. Our method can be applied to reveal the local crystallinity of single lipid bilayers, which is difficult to assess by conventional Raman imaging.

On-stack two-dimensional conversion of MoS2 into MoO3

NASA Astrophysics Data System (ADS)

Yeoung Ko, Taeg; Jeong, Areum; Kim, Wontaek; Lee, Jinhwan; Kim, Youngchan; Lee, Jung Eun; Ryu, Gyeong Hee; Park, Kwanghee; Kim, Dogyeong; Lee, Zonghoon; Lee, Min Hyung; Lee, Changgu; Ryu, Sunmin

2017-03-01

Chemical transformation of existing two-dimensional (2D) materials can be crucial in further expanding the 2D crystal palette required to realize various functional heterostructures. In this work, we demonstrate a 2D ‘on-stack’ chemical conversion of single-layer crystalline MoS2 into MoO3 with a precise layer control that enables truly 2D MoO3 and MoO3/MoS2 heterostructures. To minimize perturbation of the 2D morphology, a nonthermal oxidation using O2 plasma was employed. The early stage of the reaction was characterized by a defect-induced Raman peak, drastic quenching of photoluminescence (PL) signals and sub-nm protrusions in atomic force microscopy images. As the reaction proceeded from the uppermost layer to the buried layers, PL and optical second harmonic generation signals showed characteristic modulations revealing a layer-by-layer conversion. The plasma-generated 2D oxides, confirmed as MoO3 by x-ray photoelectron spectroscopy, were found to be amorphous but extremely flat with a surface roughness of 0.18 nm, comparable to that of 1L MoS2. The rate of oxidation quantified by Raman spectroscopy decreased very rapidly for buried sulfide layers due to protection by the surface 2D oxides, exhibiting a pseudo-self-limiting behavior. As exemplified in this work, various on-stack chemical transformations can be applied to other 2D materials in forming otherwise unobtainable materials and complex heterostructures, thus expanding the palette of 2D material building blocks.

Fast Atomic-Scale Chemical Imaging of Crystalline Materials and Dynamic Phase Transformations.

PubMed

Lu, Ping; Yuan, Ren Liang; Ihlefeld, Jon F; Spoerke, Erik David; Pan, Wei; Zuo, Jian Min

2016-04-13

Atomic-scale phenomena fundamentally influence materials form and function that makes the ability to locally probe and study these processes critical to advancing our understanding and development of materials. Atomic-scale chemical imaging by scanning transmission electron microscopy (STEM) using energy-dispersive X-ray spectroscopy (EDS) is a powerful approach to investigate solid crystal structures. Inefficient X-ray emission and collection, however, require long acquisition times (typically hundreds of seconds), making the technique incompatible with electron-beam sensitive materials and study of dynamic material phenomena. Here we describe an atomic-scale STEM-EDS chemical imaging technique that decreases the acquisition time to as little as one second, a reduction of more than 100 times. We demonstrate this new approach using LaAlO3 single crystal and study dynamic phase transformation in beam-sensitive Li[Li0.2Ni0.2Mn0.6]O2 (LNMO) lithium ion battery cathode material. By capturing a series of time-lapsed chemical maps, we show for the first time clear atomic-scale evidence of preferred Ni-mobility in LNMO transformation, revealing new kinetic mechanisms. These examples highlight the potential of this approach toward temporal, atomic-scale mapping of crystal structure and chemistry for investigating dynamic material phenomena.

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.

Phase behavior of charged hydrophobic colloids on flat and spherical surfaces

NASA Astrophysics Data System (ADS)

Kelleher, Colm P.

For a broad class of two-dimensional (2D) materials, the transition from isotropic fluid to crystalline solid is described by the theory of melting due to Kosterlitz, Thouless, Halperin, Nelson and Young (KTHNY). According to this theory, long-range order is achieved via elimination of the topological defects which proliferate in the fluid phase. However, many natural and man-made 2D systems posses spatial curvature and/or non-trivial topology, which require the presence of topological defects, even at T=0. In principle, the presence of these defects could profoundly affect the phase behavior of such a system. In this thesis, we develop and characterize an experimental system of charged colloidal particles that bind electrostatically to the interface between an oil and an aqueous phase. Depending on how we prepare the sample, this fluid interface may be flat, spherical, or have a more complicated geometry. Focusing on the cases where the interface is flat or spherical, we measure the interactions between the particles, and probe various aspects of their phase behavior. On flat interfaces, this phase behavior is well-described by KTHNY theory. In spherical geometries, however, we observe spatial structures and inhomogeneous dynamics that cannot be captured by the measures traditionally used to describe flat-space phase behavior. We show that, in the spherical system, ordering is achieved by a novel mechanism: sequestration of topological defects into freely-terminating grain boundaries ("scars"), and simultaneous spatial organization of the scars themselves on the vertices of an icosahedron. The emergence of icosahedral order coincides with the localization of mobility into isolated "lakes" of fluid or glassy particles, situated at the icosahedron vertices. These lakes are embedded in a rigid, connected "continent" of locally crystalline particles.

Native SAD is maturing.

PubMed

Rose, John P; Wang, Bi-Cheng; Weiss, Manfred S

2015-07-01

Native SAD phasing uses the anomalous scattering signal of light atoms in the crystalline, native samples of macromolecules collected from single-wavelength X-ray diffraction experiments. These atoms include sodium, magnesium, phosphorus, sulfur, chlorine, potassium and calcium. Native SAD phasing is challenging and is critically dependent on the collection of accurate data. Over the past five years, advances in diffraction hardware, crystallographic software, data-collection methods and strategies, and the use of data statistics have been witnessed which allow 'highly accurate data' to be routinely collected. Today, native SAD sits on the verge of becoming a 'first-choice' method for both de novo and molecular-replacement structure determination. This article will focus on advances that have caught the attention of the community over the past five years. It will also highlight both de novo native SAD structures and recent structures that were key to methods development.

Deposition of an Ultraflat Graphene Oxide Nanosheet on Atomically Flat Substrates

NASA Astrophysics Data System (ADS)

Khan, M. Z. H.; Shahed, S. M. F.; Yuta, N.; Komeda, T.

2017-07-01

In this study, graphene oxide (GO) sheets produced in the form of stable aqueous dispersions were deposited on Au (111), freshly cleaved mica, and highly oriented pyrolytic graphite (HOPG) substrates. Atomic force microscopy (AFM) and scanning electron microscopy (SEM) were used to study the presence and distinct contact of GO sheets on the substrates. It was revealed from the topography images that high-quality ultraflat GO monolayer sheets formed on the substrates without distinct cracking/wrinkling or folding. GO sheets with apparent height variation observed by microscopy also indicate ultraflat deposition with clear underlying steps. It was observed that ultrasonication and centrifuge steps prior to deposition were very effective for getting oxidation debris (OD)-free ultraflat single monolayer GO nanosheets onto substrates and that the process depends on the concentration of supplied GO solutions.

Direct observation of hierarchical nucleation of martensite and size-dependent superelasticity in shape memory alloys.

PubMed

Liu, Lifeng; Ding, Xiangdong; Li, Ju; Lookman, Turab; Sun, Jun

2014-02-21

Martensitic transformation usually creates hierarchical internal structures beyond mere change of the atomic crystal structure. Multi-stage nucleation is thus required, where nucleation (level-1) of the underlying atomic crystal lattice does not have to be immediately followed by the nucleation of higher-order superstructures (level-2 and above), such as polysynthetic laths. Using in situ transmission electron microscopy (TEM), we directly observe the nucleation of the level-2 superstructure in a Cu-Al-Ni single crystal under compression, with critical super-nuclei size L2c around 500 nm. When the sample size D decreases below L2c, the superelasticity behavior changes from a flat stress plateau to a continuously rising stress-strain curve. Such size dependence definitely would impact the application of shape memory alloys in miniaturized MEMS/NEMS devices.

Atomic layer MoS2-graphene van der Waals heterostructure nanomechanical resonators.

PubMed

Ye, Fan; Lee, Jaesung; Feng, Philip X-L

2017-11-30

Heterostructures play significant roles in modern semiconductor devices and micro/nanosystems in a plethora of applications in electronics, optoelectronics, and transducers. While state-of-the-art heterostructures often involve stacks of crystalline epi-layers each down to a few nanometers thick, the intriguing limit would be hetero-atomic-layer structures. Here we report the first experimental demonstration of freestanding van der Waals heterostructures and their functional nanomechanical devices. By stacking single-layer (1L) MoS 2 on top of suspended single-, bi-, tri- and four-layer (1L to 4L) graphene sheets, we realize an array of MoS 2 -graphene heterostructures with varying thickness and size. These heterostructures all exhibit robust nanomechanical resonances in the very high frequency (VHF) band (up to ∼100 MHz). We observe that fundamental-mode resonance frequencies of the heterostructure devices fall between the values of graphene and MoS 2 devices. Quality (Q) factors of heterostructure resonators are lower than those of graphene but comparable to those of MoS 2 devices, suggesting interface damping related to interlayer interactions in the van der Waals heterostructures. This study validates suspended atomic layer heterostructures as an effective device platform and provides opportunities for exploiting mechanically coupled effects and interlayer interactions in such devices.

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

Wu, Chung-Yeh; Wolf, William J.; Levartovsky, Yehonatan

We report the critical role in surface reactions and heterogeneous catalysis of metal atoms with low coordination numbers, such as found at atomic steps and surface defects, is firmly established. But despite the growing availability of tools that enable detailed in situ characterization, so far it has not been possible to document this role directly. Surface properties can be mapped with high spatial resolution, and catalytic conversion can be tracked with a clear chemical signature; however, the combination of the two, which would enable high-spatial-resolution detection of reactions on catalytic surfaces, has rarely been achieved. Single-molecule fluorescence spectroscopy has beenmore » used to image and characterize single turnover sites at catalytic surfaces, but is restricted to reactions that generate highly fluorescing product molecules. Herein the chemical conversion of N-heterocyclic carbene molecules attached to catalytic particles is mapped using synchrotron-radiation-based infrared nanospectroscopy with a spatial resolution of 25 nanometres, which enabled particle regions that differ in reactivity to be distinguished. Lastly, these observations demonstrate that, compared to the flat regions on top of the particles, the peripheries of the particles-which contain metal atoms with low coordination numbers-are more active in catalysing oxidation and reduction of chemically active groups in surface-anchored N-heterocyclic carbene molecules.« less

Polyethylene nano crystalsomes formed at a curved liquid/liquid interface.

PubMed

Wang, Wenda; Staub, Mark C; Zhou, Tian; Smith, Derrick M; Qi, Hao; Laird, Eric D; Cheng, Shan; Li, Christopher Y

2017-12-21

Crystallization is incommensurate with nanoscale curved space due to the lack of three dimensional translational symmetry of the latter. Herein, we report the formation of single-crystal-like, nanosized polyethylene (PE) capsules using a miniemulsion solution crystallization method. The miniemulsion was formed at elevated temperatures using PE organic solution as the oil phase and sodium dodecyl sulfate as the surfactant. Subsequently, cooling the system stepwisely for controlled crystallization led to the formation of hollow, nanosized PE crystalline capsules, which are named as crystalsomes since they mimic the classical self-assembled structures such as liposome, polymersome and colloidosome. We show that the formation of the nanosized PE crystalsomes is driven by controlled crystallization at the curved liquid/liquid interface of the miniemulson droplet. The morphology, structure and mechanical properties of the PE crystalsomes were characterized using scanning electron microscopy, transmission electron microscopy, X-ray diffraction, and atomic force spectroscopy. Electron diffraction showed the single-crystal-like nature of the crystalsomes. The incommensurateness between the nanocurved interface and the crystalline packing led to reduced crystallinity and crystallite size of the PE crystalsome, as observed from the X-ray diffraction measurements. Moreover, directly quenching the emulsion below the spinodal line led to the formation of hierarchical porous PE crystalsomes due to the coupling of the PE crystallization and liquid/liquid phase separation. We anticipate that this unique crystalsome represents a new type of nanostructure that might be used as nanodrug carriers and ultrasound contrast agents.

A novel conformation of gel grown biologically active cadmium nicotinate

NASA Astrophysics Data System (ADS)

Nair, Lekshmi P.; Bijini, B. R.; Divya, R.; Nair, Prabitha B.; Eapen, S. M.; Dileep Kumar, B. S.; Nishanth Kumar, S.; Nair, C. M. K.; Deepa, M.; Rajendra Babu, K.

2017-11-01

The elimination of toxic heavy metals by the formation of stable co-ordination compounds with biologically active ligands is applicable in drug designing. A new crystalline complex of cadmium with nicotinic acid is grown at ambient temperature using the single gel diffusion method in which the crystal structure is different from those already reported. Single crystal x-ray diffraction reveals the identity of crystal structure belonging to monoclinic system, P21/c space group with cell dimensions a = 17.220 (2) Å, b = 10.2480 (2) Å, c = 7.229(9) Å, β = 91.829(4)°. Powder x-ray diffraction analysis confirmed the crystallinity of the sample. The unidentate mode of co-ordination between the metal atom and the carboxylate group is supported by the Fourier Transform Infra Red spectral data. Thermal analysis ensures the thermal stability of the complex. Kinetic and thermodynamic parameters are also calculated. The stoichiometry of the complex is confirmed by the elemental analysis. The UV-visible spectral analysis shows the wide transparency window of the complex in the visible region. The band gap of the complex is found to be 3.92 eV. The complex shows excellent antibacterial and antifungal activity.

Cosmic Catastrophes

NASA Astrophysics Data System (ADS)

Wheeler, J. Craig

2014-08-01

Preface; 1. Setting the stage: star formation and hydrogen burning in single stars; 2. Stellar death: the inexorable grip of gravity; 3. Dancing with stars: binary stellar evolution; 4. Accretion disks: flat stars; 5. White Dwarfs: quantum dots; 6. Supernovae: stellar catastrophes; 7. Supernova 1987A: lessons and enigmas; 8. Neutron stars: atoms with attitude; 9. Black holes in theory: into the abyss; 10. Black holes in fact: exploring the reality; 11. Gamma-ray bursts, black holes and the universe: long, long ago and far, far away; 12. Supernovae and the universe; 13. Worm holes and time machines: tunnels in space and time; 14. Beyond: the frontiers; Index.

Cosmic Catastrophes

NASA Astrophysics Data System (ADS)

Wheeler, J. Craig

2007-01-01

Preface; 1. Setting the stage: star formation and hydrogen burning in single stars; 2. Stellar death: the inexorable grip of gravity; 3. Dancing with stars: binary stellar evolution; 4. Accretion disks: flat stars; 5. White Dwarfs: quantum dots; 6. Supernovae: stellar catastrophes; 7. Supernova 1987A: lessons and enigmas; 8. Neutron stars: atoms with attitude; 9. Black holes in theory: into the abyss; 10. Black holes in fact: exploring the reality; 11. Gamma-ray bursts, black holes and the universe: long, long ago and far, far away; 12. Supernovae and the universe; 13. Worm holes and time machines: tunnels in space and time; 14. Beyond: the frontiers; Index.

5 CFR 532.279 - Special wage schedules for printing positions.

Code of Federal Regulations, 2011 CFR

2011-01-01

... Opaquer 4 Offset Press Helper 5 Bindery Machine Operator (Helper) 5 Film Assembler-Stripper (Single Flat-Single Color) 5 Platemaker (Single Color) 5 Film Assembler-Stripper (Partial and Composite Flats) 7... Cutter) 8 Bindery Machine Operator (Power Folder) 8 Film Assembler-Stripper (Multiple Flat-Multiple Color...

5 CFR 532.279 - Special wage schedules for printing positions.

Code of Federal Regulations, 2012 CFR

2012-01-01

... Opaquer 4 Offset Press Helper 5 Bindery Machine Operator (Helper) 5 Film Assembler-Stripper (Single Flat-Single Color) 5 Platemaker (Single Color) 5 Film Assembler-Stripper (Partial and Composite Flats) 7... Cutter) 8 Bindery Machine Operator (Power Folder) 8 Film Assembler-Stripper (Multiple Flat-Multiple Color...

Large-scale fabrication of single crystalline tin nanowire arrays

NASA Astrophysics Data System (ADS)

Luo, Bin; Yang, Dachi; Liang, Minghui; Zhi, Linjie

2010-09-01

Large-scale single crystalline tin nanowire arrays with preferred lattice orientation along the [100] direction were fabricated in porous anodic aluminium oxide (AAO) membranes by the electrodeposition method using copper nanorod as a second electrode.Large-scale single crystalline tin nanowire arrays with preferred lattice orientation along the [100] direction were fabricated in porous anodic aluminium oxide (AAO) membranes by the electrodeposition method using copper nanorod as a second electrode. Electronic supplementary information (ESI) available: Experimental details and the information for single crystalline copper nanorods. See DOI: 10.1039/c0nr00206b

Dopant activation in Sn-doped Ga{sub 2}O{sub 3} investigated by X-ray absorption spectroscopy

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

Siah, S. C., E-mail: sincheng@alum.mit.edu; Brandt, R. E.; Jaramillo, R.

2015-12-21

Doping activity in both beta-phase (β-) and amorphous (a-) Sn-doped gallium oxide (Ga{sub 2}O{sub 3}:Sn) is investigated by X-ray absorption spectroscopy (XAS). A single crystal of β-Ga{sub 2}O{sub 3}:Sn grown using edge-defined film-fed growth at 1725 °C is compared with amorphous Ga{sub 2}O{sub 3}:Sn films deposited at low temperature (<300 °C). Our XAS analyses indicate that activated Sn dopant atoms in conductive single crystal β-Ga{sub 2}O{sub 3}:Sn are present as Sn{sup 4+}, preferentially substituting for Ga at the octahedral site, as predicted by theoretical calculations. In contrast, inactive Sn atoms in resistive a-Ga{sub 2}O{sub 3}:Sn are present in either +2 or +4more » charge states depending on growth conditions. These observations suggest the importance of growing Ga{sub 2}O{sub 3}:Sn at high temperature to obtain a crystalline phase and controlling the oxidation state of Sn during growth to achieve dopant activation.« less

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

Yazdani, Ahmad, E-mail: Yazdania@modares.ac.ir; Shadrokh, Zohreh; Department of Physics, University of Shahrood, P.O. Box 316-36155, Shahrood

Highlights: • Opto-crystalline character of the composition of Cu{sub 2}S and S{sub 2}Sn was considered. • The formation Cu{sub 2}SnS{sub 3} is strongly related to phase separation at interface. • The entanglement of phases is strongly due to the chemical bond competition. • The suggested fluctuation region is approved by PL spectra. • Reconstruction and cluster formation is evident by formation of flat-spiral flowers. - Abstract: Optical character of crystal structure of the composition of two different semiconducting metallic sulfides, Cu{sub 2}S and S{sub 2}Sn, in pure phase formation of the ternary chalcogenide Cu{sub 2}SnS{sub 3} was considered. Because ofmore » the difficulties related to the phase separation at the definite Eutectic temperature for the composite formation, which is evident in optical absorption fluctuations, solvothermal synthesis in the intermediate temperature range 180–220 °C seems convenient where tetragonal crystal structure is investigated by XRD. Absorption fluctuations below E = E{sub g} were more pronounced for the lower limit case (180 °C) reflected in a sharp peak located at 1.48 eV on S1 as seen in UV-PL measurement. The characteristic behavior of the interface, resulting in the reconstruction and cluster formation due to the offset of bond rupturing displacement of atomic positions, is in favor of aggregation instead of agglomeration, which is evident by formation of small flat-spiral flowers in SEM images.« less

Epitaxial growth of HfS2 on sapphire by chemical vapor deposition and application for photodetectors

NASA Astrophysics Data System (ADS)

Wang, Denggui; Zhang, Xingwang; Liu, Heng; Meng, Junhua; Xia, Jing; Yin, Zhigang; Wang, Ye; You, Jingbi; Meng, Xiang-Min

2017-09-01

Group IVB transition metal (Zr and Hf) dichalcogenides (TMDs) have been attracting intensive attention as promising candidates in the modern electronic and/or optoelectronic fields. However, the controllable growth of HfS2 monolayers or few layers still remains a great challenge, thus hindering their further applications so far. Here, for the first time we demonstrate the epitaxial growth of high-quality HfS2 with a controlled number of layers on c-plane sapphire substrates by chemical vapor deposition (CVD). The HfS2 layers exhibit an atomically sharp interface with the sapphire substrate, followed by flat, 2D layers with octahedral coordination. The epitaxial relationship between HfS2 and substrate was determined by x-ray diffraction and transmission electron microscopy measurements to be: HfS2 (0 0 0 1) [10-10]||sapphire (0 0 0 1)[1-100]. Moreover, a high-performance photodetector with a high on/off ratio of more than 103 and an ultrafast response rate of 130 µs for the rise and 155 µs for the decay times were fabricated based on the CVD-grown HfS2 layers on sapphire substrates. This simple and controllable approach opens up a new way to produce highly crystalline HfS2 atomic layers, which are promising materials for nanoelectronics.

Symmetry-protected line nodes and Majorana flat bands in nodal crystalline superconductors

NASA Astrophysics Data System (ADS)

Kobayashi, Shingo; Sumita, Shuntaro; Yanase, Youichi; Sato, Masatoshi

2018-05-01

Line nodes in the superconducting gap are known to be a source of Majorana flat bands (MFBs) on a surface. Here, we extend this relation to all symmetry-protected line nodes where an additional constraint arising from crystal symmetry destabilizes or hides the existence of MFBs. By establishing a one-to-one correspondence between group theoretical and topological classifications, we are able to classify the possible line-node-induced MFBs, including cases with (magnetic) nonsymmorphic space groups. Our theoretical analysis reveals MFBs in antiferromagnetic superconductors.

Controllable Si (100) micro/nanostructures by chemical-etching-assisted femtosecond laser single-pulse irradiation

NASA Astrophysics Data System (ADS)

Li, Xiaowei; Xie, Qian; Jiang, Lan; Han, Weina; Wang, Qingsong; Wang, Andong; Hu, Jie; Lu, Yongfeng

2017-05-01

In this study, silicon micro/nanostructures of controlled size and shape are fabricated by chemical-etching-assisted femtosecond laser single-pulse irradiation, which is a flexible, high-throughput method. The pulse fluence is altered to create various laser printing patterns for the etching mask, resulting in the sequential evolution of three distinct surface micro/nanostructures, namely, ring-like microstructures, flat-top pillar microstructures, and spike nanostructures. The characterized diameter of micro/nanostructures reveals that they can be flexibly tuned from the micrometer (˜2 μm) to nanometer (˜313 nm) scales by varying the laser pulse fluence in a wide range. Micro-Raman spectroscopy and transmission electron microscopy are utilized to demonstrate that the phase state changes from single-crystalline silicon (c-Si) to amorphous silicon (a-Si) after single-pulse femtosecond laser irradiation. This amorphous layer with a lower etching rate then acts as a mask in the wet etching process. Meanwhile, the on-the-fly punching technique enables the efficient fabrication of large-area patterned surfaces on the centimeter scale. This study presents a highly efficient method of controllably manufacturing silicon micro/nanostructures with different single-pulse patterns, which has promising applications in the photonic, solar cell, and sensors fields.

The photoexcitation of crystalline ice and amorphous solid water: A molecular dynamics study of outcomes at 11 K and 125 K

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

Crouse, J.; Loock, H.-P., E-mail: hploock@chem.queensu.ca; Cann, N. M., E-mail: ncann@chem.queensu.ca

2015-07-21

Photoexcitation of crystalline ice Ih and amorphous solid water at 7-9 eV is examined using molecular dynamics simulations and a fully flexible water model. The probabilities of photofragment desorption, trapping, and recombination are examined for crystalline ice at 11 K and at 125 K and for amorphous solid water at 11 K. For 11 K crystalline ice, a fully rigid water model is also employed for comparison. The kinetic energy of desorbed H atoms and the distance travelled by trapped fragments are correlated to the location and the local environment of the photoexcited water molecule. In all cases, H atommore » desorption is found to be the most likely outcome in the top bilayer while trapping of all photofragments is most probable deeper in the solid where the likelihood for recombination of the fragments into H{sub 2}O molecules also rises. Trajectory analysis indicates that the local hydrogen bonding network in amorphous solid water is more easily distorted by a photodissociation event compared to crystalline ice. Also, simulations indicate that desorption of OH radicals and H{sub 2}O molecules are more probable in amorphous solid water. The kinetic energy distributions for desorbed H atoms show a peak at high energy in crystalline ice, arising from photoexcited water molecules in the top monolayer. This peak is less pronounced in amorphous solid water. H atoms that are trapped may be displaced by up to ∼10 water cages, but migrate on average 3 water cages. Trapped OH fragments tend to stay near the original solvent cage.« less

Analysis of Crystallographic Structure of a Japanese Sword by the Pulsed Neutron Transmission Method

NASA Astrophysics Data System (ADS)

Kino, K.; Ayukawa, N.; Kiyanagi, Y.; Uchida, T.; Uno, S.; Grazzi, F.; Scherillo, A.

We measured two-dimensional transmission spectra of pulsed neutron beams for a Japanese sword sample. Atom density, crystalline size, and preferred orientation of crystals were obtained using the RITS code. The position dependence of the atomic density is consistent with the shape of the sample. The crystalline size is very small and shows position dependence, which is understood by the unique structure of Japanese swords. The preferred orientation has strong position dependence. Our study shows the usefulness of the pulsed neutron transmission method for cultural metal artifacts.

Structure identification methods for atomistic simulations of crystalline materials

DOE PAGES

Stukowski, Alexander

2012-05-28

Here, we discuss existing and new computational analysis techniques to classify local atomic arrangements in large-scale atomistic computer simulations of crystalline solids. This article includes a performance comparison of typical analysis algorithms such as common neighbor analysis (CNA), centrosymmetry analysis, bond angle analysis, bond order analysis and Voronoi analysis. In addition we propose a simple extension to the CNA method that makes it suitable for multi-phase systems. Finally, we introduce a new structure identification algorithm, the neighbor distance analysis, which is designed to identify atomic structure units in grain boundaries.

Glassy phase in quenched disordered crystalline membranes

NASA Astrophysics Data System (ADS)

Coquand, O.; Essafi, K.; Kownacki, J.-P.; Mouhanna, D.

2018-03-01

We investigate the flat phase of D -dimensional crystalline membranes embedded in a d -dimensional space and submitted to both metric and curvature quenched disorders using a nonperturbative renormalization group approach. We identify a second-order phase transition controlled by a finite-temperature, finite-disorder fixed point unreachable within the leading order of ɛ =4 -D and 1 /d expansions. This critical point divides the flow diagram into two basins of attraction: that associated with the finite-temperature fixed point controlling the long-distance behavior of disorder-free membranes and that associated with the zero-temperature, finite-disorder fixed point. Our work thus strongly suggests the existence of a whole low-temperature glassy phase for quenched disordered crystalline membranes and, possibly, for graphene and graphene-like compounds.

Advanced fabrication of single-crystalline silver nanopillar on SiO{sub 2} substrate

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

Mori, Tomohiro, E-mail: tomohiro-mori@wakayama-kg.jp, E-mail: kenzo@eng.kagawa-u.ac.jp; Industrial Technology Center of Wakayama Prefecture, Ogura 60, Wakayama 649-6261; Tanaka, Yasuhiro

2016-01-25

Nanoscale crystallographic textures have received very little attention in research on surface plasmons using metallic nanostructures. A single-crystalline metallic nanostructure with a controlled crystallographic texture is expected to reduce optical losses. We elucidated the grain growth mechanism in silver thin films deposited on a highly transparent SiO{sub 2} substrate by electron backscatter diffraction methods with nanoscale resolution. At higher substrate temperatures, the grain growth was facilitated but the preferred orientation was not achieved. Moreover, we fabricated a single-crystalline silver nanopillar in a (111)-oriented large growing grain, which was controlled by varying the substrate temperature during film deposition by focused ion-beammore » milling. Furthermore, the light intensity of the scattering spectrum was measured for a single-crystalline silver nanopillar (undersurface diameter: 200 nm) for which surface plasmon resonance was observed. The single-crystalline silver nanopillar exhibits a stronger and sharper spectrum than the polycrystalline silver nanopillar. These results can be applied to the direct fabrication of a single-crystalline silver nanopillar using only physical processing.« less

Anharmonic vibrational spectroscopy, NBO charges and global chemical reactivity studies on the charge transfer PDCA-.AHMP+ single crystal using DFT calculations

NASA Astrophysics Data System (ADS)

Faizan, Mohd; Afroz, Ziya; Bhat, Sheeraz Ahmad; Alam, Mohamad Jane; Ahmad, Shabbir; Ahmad, Afaq

2018-04-01

The charge transfer (CT) complex of the 2-amino-4-hydroxy-6-methylpyrimidine and 2,3 pyrazinedicarboxylic acid (PDCA-.AHMP+) was synthesized and its single crystal was grown by solution method. The structure of the crystalline complex has been investigated by single crystal X-ray diffraction (SCXRD). The vibrational features of the complex have been studied with the help of FTIR spectra and DFT computation. The anharmonic corrections in vibrational frequencies are made using the GVPT2 method at B3LYP/6-311++G(d,p) level of theory. The frontier molecular orbitals and global chemical reactivity have been calculated to understand the pharmacological aspect of the synthesized crystal. Furthermore, Hirshfeld electrostatic potential (ESP) surface, void space in the crystal structure and natural as well as Mulliken atomic charges are studied.

Microcavity enhanced single photon emission from two-dimensional WSe2

NASA Astrophysics Data System (ADS)

Flatten, L. C.; Weng, L.; Branny, A.; Johnson, S.; Dolan, P. R.; Trichet, A. A. P.; Gerardot, B. D.; Smith, J. M.

2018-05-01

Atomically flat semiconducting materials such as monolayer WSe2 hold great promise for novel optoelectronic devices. Recently, quantum light emission has been observed from bound excitons in exfoliated WSe2. As part of developing optoelectronic devices, the control of the radiative properties of such emitters is an important step. Here, we report the coupling of a bound exciton in WSe2 to open microcavities. We use a range of radii of curvature in the plano-concave cavity geometry with mode volumes in the λ3 regime, giving Purcell factors of up to 8 while increasing the photon flux five-fold. Additionally, we determine the quantum efficiency of the single photon emitter to be η=0.46 ±0.03 . Our findings pave the way to cavity-enhanced monolayer based single photon sources for a wide range of applications in nanophotonics and quantum information technologies.

Diffuse scattering measurements of static atomic displacements in crystalline binary solid solutions

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

Ice, G.E.; Sparks, C.J.; Jiang, X.

1997-09-01

Diffuse x-ray scattering from crystalline solid solutions is sensitive to both local chemical order and local bond distances. In short-range ordered alloys, fluctuations of chemistry and bond distances break the long-range symmetry of the crystal within a local region and contribute to the total energy of the alloy. Recent use of tunable synchrotron radiation to change the x-ray scattering contrast between elements has greatly advanced the measurement of bond distances between the three kinds of atom pairs found in crystalline binary alloys. The estimated standard deviation on these recovered static displacements approaches {+-}0.001 {angstrom} (0.0001 nm) which is an ordermore » of magnitude more precise than obtained with EXAFS. In addition, both the radial and tangential displacements can be recovered to five near neighbors and beyond. These static displacement measurements provide new information which challenges the most advanced theoretical models of binary crystalline alloys. 29 refs., 8 figs., 2 tabs.« less

Dopant-specific unzipping of carbon nanotubes for intact crystalline graphene nanostructures

PubMed Central

Lim, Joonwon; Narayan Maiti, Uday; Kim, Na-Young; Narayan, Rekha; Jun Lee, Won; Sung Choi, Dong; Oh, Youngtak; Min Lee, Ju; Yong Lee, Gil; Hun Kang, Seok; Kim, Hyunwoo; Kim, Yong-Hyun; Ouk Kim, Sang

2016-01-01

Atomic level engineering of graphene-based materials is in high demand to enable customize structures and properties for different applications. Unzipping of the graphene plane is a potential means to this end, but uncontrollable damage of the two-dimensional crystalline framework during harsh unzipping reaction has remained a key challenge. Here we present heteroatom dopant-specific unzipping of carbon nanotubes as a reliable and controllable route to customized intact crystalline graphene-based nanostructures. Substitutional pyridinic nitrogen dopant sites at carbon nanotubes can selectively initiate the unzipping of graphene side walls at a relatively low electrochemical potential (0.6 V). The resultant nanostructures consisting of unzipped graphene nanoribbons wrapping around carbon nanotube cores maintain the intact two-dimensional crystallinity with well-defined atomic configuration at the unzipped edges. Large surface area and robust electrical connectivity of the synergistic nanostructure demonstrate ultrahigh-power supercapacitor performance, which can serve for AC filtering with the record high rate capability of −85° of phase angle at 120 Hz. PMID:26796993

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

Ramadhar, Timothy R.; Zheng, Shao -Liang; Chen, Yu -Sheng

A detailed set of synthetic and crystallographic guidelines for the crystalline sponge method based upon the analysis of expediently synthesized crystal sponges using third-generation synchrotron radiation are reported. The procedure for the synthesis of the zinc-based metal–organic framework used in initial crystal sponge reports has been modified to yield competent crystals in 3 days instead of 2 weeks. These crystal sponges were tested on some small molecules, with two being unexpectedly difficult cases for analysis with in-house diffractometers in regard to data quality and proper space-group determination. These issues were easily resolved by the use of synchrotron radiation using data-collectionmore » times of less than an hour. One of these guests induced a single-crystal-to-single-crystal transformation to create a larger unit cell with over 500 non-H atoms in the asymmetric unit. This led to a non-trivial refinement scenario that afforded the best Flack x absolute stereochemical determination parameter to date for these systems. The structures did not require the use of PLATON/SQUEEZE or other solvent-masking programs, and are the highest-quality crystalline sponge systems reported to date where the results are strongly supported by the data. A set of guidelines for the entire crystallographic process were developed through these studies. In particular, the refinement guidelines include strategies to refine the host framework, locate guests and determine occupancies, discussion of the proper use of geometric and anisotropic displacement parameter restraints and constraints, and whether to perform solvent squeezing/masking. The single-crystal-to-single-crystal transformation process for the crystal sponges is also discussed. The presented general guidelines will be invaluable for researchers interested in using the crystalline sponge method at in-house diffraction or synchrotron facilities, will facilitate the collection and analysis of reliable high-quality data, and will allow construction of chemically and physically sensible models for guest structural determination.« less

Growth and luminescent properties of Ce and Eu doped Cesium Hafnium Iodide single crystalline scintillators

NASA Astrophysics Data System (ADS)

Kodama, Shohei; Kurosawa, Shunsuke; Yamaji, Akihiro; Pejchal, Jan; Král, Robert; Ohashi, Yuji; Kamada, Kei; Yokota, Yuui; Nikl, Martin; Yoshikawa, Akira

2018-06-01

In order to obtain new scintillators with high light output and high effective atomic number (Zeff), we performed anion-substitution for Cs2HfCl6 (CHC) scintillator, and then, we succeeded in growing Cs2HfI6 (CHI) single crystalline scintillator. It had Zeff of 58, which is the same as that of CHC, and had high light output of ∼70,000 photons/MeV with 700 nm emission. However, its scintillation decay time of ∼2.5 μs was slow for practical use as gamma-ray monitor. In this study, we performed Ce3+/Eu2+ doping to Hf4+ site to improve decay time of CHI, introducing the fast 5d-4f luminescence. Ce:CHI and Eu:CHI single crystals were finally obtained by the vertical Bridgman-Stockbarger method. The luminescence spectra of the Ce:CHI and Eu:CHI were very similar to that of the non-doped CHI, which would mean that no 5d-4f luminescence of Ce3+/Eu2+ was observed. The measured light output and decay time of Ce:CHI were ∼48,000 photon/MeV and 2.3 ± 0.1 μs, respectively. As for Eu:CHI, light output and decay time were ∼69,000 photon/MeV and 2.8 ± 0.1 μs, respectively.

Photochemical Modification of Single Crystalline GaN Film Using n-Alkene with Different Carbon Chain Lengths as Biolinker.

PubMed

Wang, Chun; Zhuang, Hao; Huang, Nan; Heuser, Steffen; Schlemper, Christoph; Zhai, Zhaofeng; Liu, Baodan; Staedler, Thorsten; Jiang, Xin

2016-06-14

As a potential material for biosensing applications, gallium nitride (GaN) films have attracted remarkable attention. In order to construct GaN biosensors, a corresponding immobilization of biolinkers is of great importance in order to render a surface bioactive. In this work, two kinds of n-alkenes with different carbon chain lengths, namely allylamine protected with trifluoroacetamide (TFAAA) and 10-aminodec-1-ene protected with trifluoroacetamide (TFAAD), were used to photochemically functionalize single crystalline GaN films. The successful linkage of both TFAAA and TFAAD to the GaN films is confirmed by time-of-flight secondary ion mass spectrometry (ToF-SIMS) measurement. With increased UV illumination time, the intensity of the secondary ions corresponding to the linker molecules initially increases and subsequently decreases in both cases. Based on the SIMS measurements, the maximum coverage of TFAAA is achieved after 14 h of UV illumination, while only 2 h is required in the case of TFAAD to reach the situation of a fully covered GaN surface. This finding leads to the conclusion that the reaction rate of TFAAD is significantly higher compared to TFAAA. Measurements by atomic force microscopy (AFM) indicate that the coverage of GaN films by a TFAAA layer leads to an increased surface roughness. The atomic terraces, which are clearly observable for the pristine GaN films, disappear once the surface is fully covered by a TFAAA layer. Such TFAAA layers will feature a homogeneous surface topography even for reaction times of 24 h. In contrast to this, TFAAD shows strong cross-polymerization on the surface, this is confirmed by optical microscopy. These results demonstrate that TFAAA is a more suitable candidate as biolinker in context of the GaN surfaces due to its improved controllability.

Final Report

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

Hameed A. Naseem, Husam H. Abu-Safe

2007-02-09

The purpose of this project was to investigate metal-induced crystallization of amorphous silicon at low temperatures using excitation sources such as laser and rapid thermal annealing, as well as, electric field. Deposition of high quality crystalline silicon at low temperatures allows the use of low cost soda-lime glass and polymeric films for economically viable photovoltaic solar cells and low cost large area flat panel displays. In light of current and expected demands on Si supply due to expanding use of consumer electronic products throughout the world and the incessant demand for electric power the need for developing high grade Simore » thin films on low cost substrate becomes even more important. We used hydrogenated and un-hydrogenated amorphous silicon deposited by plasma enhanced chemical vapor deposition and sputtering techniques (both of which are extensively used in electronic and solar cell industries) to fabricate nano-crystalline, poly-crystalline (small as well as large grain), and single-crystalline (epitaxial) films at low temperatures. We demonstrated Si nanowires on flat surfaces that can be used for fabricating nanometer scale transistors. We also demonstrated lateral crystallization using Al with and without an applied electric field. These results are critical for high mobility thin film transistors (TFT) for large area display applications. Large grain silicon (~30-50 µm grain size for < 0.5 µm thick films) was demonstrated on glass substrates at low temperatures. We also demonstrated epitaxial growth of silicon on (100) Si substrates at temperatures as low as 450°C. Thin film Si solar cells are being projected as the material of choice for low cost high efficiency solar cells when properly coupled with excellent light-trapping schemes. Ar ion laser (CW) was shown to produce dendritic nanowire structures at low power whereas at higher powers yielded continuous polycrystalline films. The power density required for films in contact with Al was demonstrated to be at least two orders of magnitude lower that that reported in the literature before. Polysilicon was successfully achieved on polyimide (Kapton©) films. Thin film Si solar cells on lightweight stoable polymer offer great advantage for terrestrial and space power applications. In summary we have demonstrated through this research the viability of producing low cost nano-, poly-, and epitaxial Si material on substrates of choice for applications in economically viable environmentally friendly sustainable solar power systems. This truly enabling technology has widespread applications in multibillion dollar electronic industry and consumer products.« less

Solute segregation and deviation from bulk thermodynamics at nanoscale crystalline defects.

PubMed

Titus, Michael S; Rhein, Robert K; Wells, Peter B; Dodge, Philip C; Viswanathan, Gopal Babu; Mills, Michael J; Van der Ven, Anton; Pollock, Tresa M

2016-12-01

It has long been known that solute segregation at crystalline defects can have profound effects on material properties. Nevertheless, quantifying the extent of solute segregation at nanoscale defects has proven challenging due to experimental limitations. A combined experimental and first-principles approach has been used to study solute segregation at extended intermetallic phases ranging from 4 to 35 atomic layers in thickness. Chemical mapping by both atom probe tomography and high-resolution scanning transmission electron microscopy demonstrates a markedly different composition for the 4-atomic-layer-thick phase, where segregation has occurred, compared to the approximately 35-atomic-layer-thick bulk phase of the same crystal structure. First-principles predictions of bulk free energies in conjunction with direct atomistic simulations of the intermetallic structure and chemistry demonstrate the breakdown of bulk thermodynamics at nanometer dimensions and highlight the importance of symmetry breaking due to the proximity of interfaces in determining equilibrium properties.

Solute segregation and deviation from bulk thermodynamics at nanoscale crystalline defects

PubMed Central

Titus, Michael S.; Rhein, Robert K.; Wells, Peter B.; Dodge, Philip C.; Viswanathan, Gopal Babu; Mills, Michael J.; Van der Ven, Anton; Pollock, Tresa M.

2016-01-01

It has long been known that solute segregation at crystalline defects can have profound effects on material properties. Nevertheless, quantifying the extent of solute segregation at nanoscale defects has proven challenging due to experimental limitations. A combined experimental and first-principles approach has been used to study solute segregation at extended intermetallic phases ranging from 4 to 35 atomic layers in thickness. Chemical mapping by both atom probe tomography and high-resolution scanning transmission electron microscopy demonstrates a markedly different composition for the 4–atomic-layer–thick phase, where segregation has occurred, compared to the approximately 35–atomic-layer–thick bulk phase of the same crystal structure. First-principles predictions of bulk free energies in conjunction with direct atomistic simulations of the intermetallic structure and chemistry demonstrate the breakdown of bulk thermodynamics at nanometer dimensions and highlight the importance of symmetry breaking due to the proximity of interfaces in determining equilibrium properties. PMID:28028543

Breaking the icosahedra in boron carbide

PubMed Central

Xie, Kelvin Y.; An, Qi; Sato, Takanori; Breen, Andrew J.; Ringer, Simon P.; Goddard, William A.; Cairney, Julie M.; Hemker, Kevin J.

2016-01-01

Findings of laser-assisted atom probe tomography experiments on boron carbide elucidate an approach for characterizing the atomic structure and interatomic bonding of molecules associated with extraordinary structural stability. The discovery of crystallographic planes in these boron carbide datasets substantiates that crystallinity is maintained to the point of field evaporation, and characterization of individual ionization events gives unexpected evidence of the destruction of individual icosahedra. Statistical analyses of the ions created during the field evaporation process have been used to deduce relative atomic bond strengths and show that the icosahedra in boron carbide are not as stable as anticipated. Combined with quantum mechanics simulations, this result provides insight into the structural instability and amorphization of boron carbide. The temporal, spatial, and compositional information provided by atom probe tomography makes it a unique platform for elucidating the relative stability and interactions of primary building blocks in hierarchically crystalline materials. PMID:27790982

An Atomic-Scale X-ray View of Functional Oxide Films

NASA Astrophysics Data System (ADS)

Tung, I.-Cheng

Complex oxides are a class of materials that exhibit a wide variety of physical functionalities, such as ferroelectricity, colossal magnetoresistance, mulitferroicity and superconductivity, with outstanding potential for meeting many of our technological demands. The primary objective of this dissertation is to understand the structural and electronic behavior of complex oxide ultrathin films subjected to confinement, lattice misfit and broken symmetry at the interface. In complex oxide ultrathin films, heteroepitaxial synthesis has evolved into a reliable strategy to engineer orbital-lattice interactions in correlated materials and led to new and entirely unexpected phenomena at their interfaces. I experimentally demonstrated that the bulk crystal symmetry directs the atomic and orbital responses adopted by coherently strained ultrathin films of RNiO3 (R = La, Nd) with detailed X-ray scattering, polarization-dependent X-ray absorption spectroscopy (XAS) and supported by a mathematical point group symmetry analysis, found that strain-stabilized phases maintain a ``memory'' of their bulk state. This topic, however, touched only upon the properties of such films. A fundamental challenge in this research area occurs before this and centers around the understanding of how to create high-quality films with arbitrary configurations. A longstanding challenge in the oxide thin film community has been the growth of An+1BnO3 n+1 Ruddlesden-Popper (RP) compounds. To understand this problem, we have utilized a newly constructed oxide MBE with in situ synchrotron X-ray scattering capability to study the initial growth of such layered oxides and track the dynamic evolution. X-ray results are supported by theoretical calculations that demonstrated the layered oxide films dynamically rearrange during growth, leading to structures that are highly unexpected, and suggest a general approach that may be essential for the construction of metastable RP phases with performing the first atomically controlled synthesis of single-crystalline La3Ni2O7. By building upon this knowledge, I have completed the first to date study of in situ surface X-ray scattering during homoepitaxial MBE growth of SrTiO3, which demonstrates codeposition is consistent with a 2D island growth mode with SrTiO3 islands, but shuttered deposition proceeds by the growth of SrO islands which then restructure into atomically flat SrTiO3 layer during the deposition of the TiO2. From this point, we have conducted a detailed microscopic study of epitaxial LaNiO3 ultrathin films grown on SrTiO3 (001) by using reactive MBE with in situ surface X-ray diffraction and ex situ soft XAS to explore the influence of polar mismatch on the resulting structural and electronic properties. Overall, this thesis highlights the power of artificial confinement to harness control over competing phases in complex oxides with atomic-scale precision.

Key experimental information on intermediate-range atomic structures in amorphous Ge2Sb2Te5 phase change material

NASA Astrophysics Data System (ADS)

Hosokawa, Shinya; Pilgrim, Wolf-Christian; Höhle, Astrid; Szubrin, Daniel; Boudet, Nathalie; Bérar, Jean-François; Maruyama, Kenji

2012-04-01

Laser-induced crystalline-amorphous phase change of Ge-Sb-Te alloys is the key mechanism enabling the fast and stable writing/erasing processes in rewritable optical storage devices, such as digital versatile disk (DVD) or blu-ray disk. Although the structural information in the amorphous phase is essential for clarifying this fast process, as well as long lasting stabilities of both the phases, experimental works were mostly limited to the short-range order by x ray absorption fine structure. Here we show both the short and intermediate-range atomic structures of amorphous DVD material, Ge2Sb2Te5 (GST), investigated by a combination of anomalous x ray scattering and reverse Monte Carlo modeling. From the obtained atomic configurations of amorphous GST, we have found that the Sb atoms and half of the Ge atoms play roles in the fast phase change process of order-disorder transition, while the remaining Ge atoms act for the proper activation energy of barriers between the amorphous and crystalline phases.

Atomically thin heterostructures based on single-layer tungsten diselenide and graphene.

PubMed

Lin, Yu-Chuan; Chang, Chih-Yuan S; Ghosh, Ram Krishna; Li, Jie; Zhu, Hui; Addou, Rafik; Diaconescu, Bogdan; Ohta, Taisuke; Peng, Xin; Lu, Ning; Kim, Moon J; Robinson, Jeremy T; Wallace, Robert M; Mayer, Theresa S; Datta, Suman; Li, Lain-Jong; Robinson, Joshua A

2014-12-10

Heterogeneous engineering of two-dimensional layered materials, including metallic graphene and semiconducting transition metal dichalcogenides, presents an exciting opportunity to produce highly tunable electronic and optoelectronic systems. In order to engineer pristine layers and their interfaces, epitaxial growth of such heterostructures is required. We report the direct growth of crystalline, monolayer tungsten diselenide (WSe2) on epitaxial graphene (EG) grown from silicon carbide. Raman spectroscopy, photoluminescence, and scanning tunneling microscopy confirm high-quality WSe2 monolayers, whereas transmission electron microscopy shows an atomically sharp interface, and low energy electron diffraction confirms near perfect orientation between WSe2 and EG. Vertical transport measurements across the WSe2/EG heterostructure provides evidence that an additional barrier to carrier transport beyond the expected WSe2/EG band offset exists due to the interlayer gap, which is supported by theoretical local density of states (LDOS) calculations using self-consistent density functional theory (DFT) and nonequilibrium Green's function (NEGF).

A versatile atomic force microscope integrated with a scanning electron microscope.

PubMed

Kreith, J; Strunz, T; Fantner, E J; Fantner, G E; Cordill, M J

2017-05-01

A versatile atomic force microscope (AFM), which can be installed in a scanning electron microscope (SEM), is introduced. The flexible design of the instrument enables correlated analysis for different experimental configurations, such as AFM imaging directly after nanoindentation in vacuum. In order to demonstrate the capabilities of the specially designed AFM installed inside a SEM, slip steps emanating around nanoindents in single crystalline brass were examined. This example showcases how the combination of AFM and SEM imaging can be utilized for quantitative dislocation analysis through the measurement of the slip step heights without the hindrance of oxide formation. Finally, an in situ nanoindentation technique is introduced, illustrating the use of AFM imaging during indentation experiments to examine plastic deformation occurring under the indenter tip. The mechanical indentation data are correlated to the SEM and AFM images to estimate the number of dislocations emitted to the surface.

Ultimately short ballistic vertical graphene Josephson junctions

PubMed Central

Lee, Gil-Ho; Kim, Sol; Jhi, Seung-Hoon; Lee, Hu-Jong

2015-01-01

Much efforts have been made for the realization of hybrid Josephson junctions incorporating various materials for the fundamental studies of exotic physical phenomena as well as the applications to superconducting quantum devices. Nonetheless, the efforts have been hindered by the diffusive nature of the conducting channels and interfaces. To overcome the obstacles, we vertically sandwiched a cleaved graphene monoatomic layer as the normal-conducting spacer between superconducting electrodes. The atomically thin single-crystalline graphene layer serves as an ultimately short conducting channel, with highly transparent interfaces with superconductors. In particular, we show the strong Josephson coupling reaching the theoretical limit, the convex-shaped temperature dependence of the Josephson critical current and the exceptionally skewed phase dependence of the Josephson current; all demonstrate the bona fide short and ballistic Josephson nature. This vertical stacking scheme for extremely thin transparent spacers would open a new pathway for exploring the exotic coherence phenomena occurring on an atomic scale. PMID:25635386

Friction force microscopy: a simple technique for identifying graphene on rough substrates and mapping the orientation of graphene grains on copper

NASA Astrophysics Data System (ADS)

Marsden, A. J.; Phillips, M.; Wilson, N. R.

2013-06-01

At a single atom thick, it is challenging to distinguish graphene from its substrate using conventional techniques. In this paper we show that friction force microscopy (FFM) is a simple and quick technique for identifying graphene on a range of samples, from growth substrates to rough insulators. We show that FFM is particularly effective for characterizing graphene grown on copper where it can correlate the graphene growth to the three-dimensional surface topography. Atomic lattice stick-slip friction is readily resolved and enables the crystallographic orientation of the graphene to be mapped nondestructively, reproducibly and at high resolution. We expect FFM to be similarly effective for studying graphene growth on other metal/locally crystalline substrates, including SiC, and for studying growth of other two-dimensional materials such as molybdenum disulfide and hexagonal boron nitride.

Native SAD is maturing

PubMed Central

Rose, John P.; Wang, Bi-Cheng; Weiss, Manfred S.

2015-01-01

Native SAD phasing uses the anomalous scattering signal of light atoms in the crystalline, native samples of macromolecules collected from single-wavelength X-ray diffraction experiments. These atoms include sodium, magnesium, phosphorus, sulfur, chlorine, potassium and calcium. Native SAD phasing is challenging and is critically dependent on the collection of accurate data. Over the past five years, advances in diffraction hardware, crystallographic software, data-collection methods and strategies, and the use of data statistics have been witnessed which allow ‘highly accurate data’ to be routinely collected. Today, native SAD sits on the verge of becoming a ‘first-choice’ method for both de novo and molecular-replacement structure determination. This article will focus on advances that have caught the attention of the community over the past five years. It will also highlight both de novo native SAD structures and recent structures that were key to methods development. PMID:26175902

Long-term oxidization and phase transition of InN nanotextures

PubMed Central

2011-01-01

The long-term (6 months) oxidization of hcp-InN (wurtzite, InN-w) nanostructures (crystalline/amorphous) synthesized on Si [100] substrates is analyzed. The densely packed layers of InN-w nanostructures (5-40 nm) are shown to be oxidized by atmospheric oxygen via the formation of an intermediate amorphous In-Ox-Ny (indium oxynitride) phase to a final bi-phase hcp-InN/bcc-In2O3 nanotexture. High-resolution transmission electron microscopy, energy-dispersive X-ray spectroscopy, electron energy loss spectroscopy and selected area electron diffraction are used to identify amorphous In-Ox-Ny oxynitride phase. When the oxidized area exceeds the critical size of 5 nm, the amorphous In-Ox-Ny phase eventually undergoes phase transition via a slow chemical reaction of atomic oxygen with the indium atoms, forming a single bcc In2O3 phase. PMID:21711908

Mechanical properties of atomically thin boron nitride and the role of interlayer interactions

PubMed Central

Falin, Aleksey; Cai, Qiran; Santos, Elton J. G.; Scullion, Declan; Qian, Dong; Zhang, Rui; Yang, Zhi; Huang, Shaoming; Watanabe, Kenji; Taniguchi, Takashi; Barnett, Matthew R.; Chen, Ying; Ruoff, Rodney S.; Li, Lu Hua

2017-01-01

Atomically thin boron nitride (BN) nanosheets are important two-dimensional nanomaterials with many unique properties distinct from those of graphene, but investigation into their mechanical properties remains incomplete. Here we report that high-quality single-crystalline mono- and few-layer BN nanosheets are one of the strongest electrically insulating materials. More intriguingly, few-layer BN shows mechanical behaviours quite different from those of few-layer graphene under indentation. In striking contrast to graphene, whose strength decreases by more than 30% when the number of layers increases from 1 to 8, the mechanical strength of BN nanosheets is not sensitive to increasing thickness. We attribute this difference to the distinct interlayer interactions and hence sliding tendencies in these two materials under indentation. The significantly better interlayer integrity of BN nanosheets makes them a more attractive candidate than graphene for several applications, for example, as mechanical reinforcements. PMID:28639613

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

Aldosary, Mohammed; Li, Junxue; Tang, Chi

30-80 nm thick yttrium iron garnet (YIG) films are grown by pulsed laser deposition on a 5 nm thick sputtered Pt atop gadolinium gallium garnet substrate (GGG) (110). Upon post-growth rapid thermal annealing, single crystal YIG(110) emerges as if it were epitaxially grown on GGG(110) despite the presence of the intermediate Pt film. The YIG surface shows atomic steps with the root-mean-square roughness of 0.12 nm on flat terraces. Both Pt/YIG and GGG/Pt interfaces are atomically sharp. The resulting YIG(110) films show clear in-plane uniaxial magnetic anisotropy with a well-defined easy axis along 〈001〉 and a peak-to-peak ferromagnetic resonance linewidth of 7.5 Oe atmore » 9.32 GHz, similar to YIG epitaxially grown on GGG. Both spin Hall magnetoresistance and longitudinal spin Seebeck effects in the inverted bilayers indicate excellent Pt/YIG interface quality.« less

N-polar InGaN-based LEDs fabricated on sapphire via pulsed sputtering

NASA Astrophysics Data System (ADS)

Ueno, Kohei; Kishikawa, Eiji; Ohta, Jitsuo; Fujioka, Hiroshi

2017-02-01

High-quality N-polar GaN epitaxial films with an atomically flat surface were grown on sapphire (0001) via pulsed sputtering deposition, and their structural and electrical properties were investigated. The crystalline quality of N-polar GaN improves with increasing film thickness and the full width at half maximum values of the x-ray rocking curves for 0002 and 101 ¯ 2 diffraction were 313 and 394 arcsec, respectively, at the film thickness of 6 μ m . Repeatable p-type doping in N-polar GaN films was achieved using Mg dopant, and their hole concentration and mobility can be controlled in the range of 8 × 1016-2 × 1018 cm-3 and 2-9 cm2V-1s-1, respectively. The activation energy of Mg in N-polar GaN based on a temperature-dependent Hall measurement was estimated to be 161 meV, which is comparable to that of the Ga-polar GaN. Based on these results, we demonstrated the fabrication of N-polar InGaN-based light emitting diodes with the long wavelength up to 609 nm.

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

Astrova, E. V., E-mail: east@mail.ioffe.ru; Rumyantsev, A. M.; Li, G. V.

The anisotropy of lithium intercalation into the silicon anodes of Li-ion batteries is studied on microstructures having the form of a grid with 0.5-μm-thick vertical walls and on silicon wafers of varied orientation. Electrochemical lithiation is performed at room temperature in the galvanostatic mode. The charging curves of the microstructure and flat Si anodes are examined. Secondary-ion mass spectroscopy is used to determine the distribution of intercalated Li atoms across the wafer thickness. The experimental data are analyzed in terms of the two-phase model in which the lithiation process is limited by the propagation velocity of the front between themore » amorphous alloy with a high Li content and the crystalline Si substrate. The relationship between the rates of Li intercalation into different crystallographic planes: (110), (111), and (100), is found to be V{sub 110}: V{sub 111}: V{sub 100} = 3.1: 1.1: 1.0. It is demonstrated that microstructure anodes with (110) walls have the highest cycle life and withstand ~600 cycles when charged and discharged at a rate of 0.36 C.« less

Surface charge transport in Silicon (111) nanomembranes

NASA Astrophysics Data System (ADS)

Hu, Weiwei; Scott, Shelley; Jacobson, Rb; Savage, Donald; Lagally, Max; The Lagally Group Team

Using thin sheets (``nanomembranes'') of atomically flat crystalline semiconductors, we are able to investigate surface electronic properties, using back-gated van der Pauw measurement in UHV. The thinness of the sheet diminishes the bulk contribution, and the back gate tunes the conductivity until the surface dominates, enabling experimental determination of surface conductance. We have previously shown that Si(001) surface states interact with the body of the membrane altering the conductivity of the system. Here, we extended our prior measurements to Si(111) in order to probe the electronic transport properties of the Si(111) 7 ×7 reconstruction. Sharp (7 ×7) LEED images attest to the cleanliness of the Si(111) surface. Preliminary results reveal a highly conductive Si(111) 7 ×7 surface with a sheet conductance Rs of order of μS/ □, for 110nm thick membrane, and Rs is a very slowly varying function of the back gate voltage. This is in strong contrast to Si(001) nanomembranes which have a minimum conductance several orders of magnitude lower, and hints to the metallic nature of the Si(111) surface. Research supported by DOE.

Influence of the liquid crystal behaviour on the Langmuir and Langmuir-Blodgett film supramolecular architecture of an ionic liquid crystal.

PubMed

Pérez-Gregorio, Víctor; Giner, Ignacio; López, M Carmen; Gascón, Ignacio; Cavero, Emma; Giménez, Raquel

2012-06-01

A new luminescent ionic liquid crystal, called Ipz-2, has been synthesised and its mesophase behaviour and also at the air-liquid interface has been studied and compared with Ipz, another ionic pyrazole derivative, with a similar molecular structure, previously studied. The X-ray diffraction pattern shows that Ipz-2 exhibits hexagonal columnar mesomorphism, while Ipz adopts lamellar mesophases. Langmuir films of both compounds are flat and homogeneous at large areas per molecule, but create different supramolecular structures under further compression. Ipz-2 Langmuir films have been transferred onto solid substrates, and Atomic Force Microscopy (AFM) images of the Langmuir-Blodgett films have shown that large columnar structures hundreds of nm in diameter are formed on top of the initial monolayer, in contrast with well-defined trilayer LB films obtained for Ipz. Our results show that Ipz-2 has a tendency to stack in columnar arrangements both in liquid crystalline bulk and in Langmuir and Langmuir-Blodgett films. Copyright © 2012 Elsevier Inc. All rights reserved.

Deformation in amorphous–crystalline nanolaminates—an effective-temperature theory and interaction between defects

DOE PAGES

Lieou, Charles K. C.; Mayeur, Jason R.; Beyerlein, Irene J.

2017-02-24

Experiments and atomic-scale simulations suggest that the transmission of plasticity carriers in deforming amorphous–crystalline nanolaminates is mediated by the biphase interface between the amorphous and crystalline layers. In this study, we present a micromechanics model for these biphase nanolaminates that describes defect interactions through the amorphous–crystalline interface (ACI). The model is based on an effective-temperature framework to achieve a unified description of the slow, configurational atomic rearrangements in both phases when driven out of equilibrium. We show how the second law of thermodynamics constrains the density of defects and the rate of configurational rearrangements, and apply this framework to dislocationsmore » in crystalline solids and shear transformation zones (STZs) in amorphous materials. The effective-temperature formulation enables us to interpret the observed movement of dislocations to the ACI and the production of STZs at the interface as a 'diffusion' of configurational disorder across the material. Finally, we demonstrate favorable agreement with experimental findings reported in (Kim et al 2011 Adv. Funct. Mater. 21 4550–4), and demonstrate how the ACI acts as a sink of dislocations and a source of STZs.« less

Highly effective electronic passivation of silicon surfaces by atomic layer deposited hafnium oxide

NASA Astrophysics Data System (ADS)

Cui, Jie; Wan, Yimao; Cui, Yanfeng; Chen, Yifeng; Verlinden, Pierre; Cuevas, Andres

2017-01-01

This paper investigates the application of hafnium oxide (HfO2) thin films to crystalline silicon (c-Si) solar cells. Excellent passivation of both n- and p-type crystalline silicon surfaces has been achieved by the application of thin HfO2 films prepared by atomic layer deposition. Effective surface recombination velocities as low as 3.3 and 9.9 cm s-1 have been recorded with 15 nm thick films on n- and p-type 1 Ω cm c-Si, respectively. The surface passivation by HfO2 is activated at 350 °C by a forming gas anneal. Capacitance voltage measurement shows an interface state density of 3.6 × 1010 cm-2 eV-1 and a positive charge density of 5 × 1011 cm-2 on annealed p-type 1 Ω cm c-Si. X-ray diffraction unveils a positive correlation between surface recombination and crystallinity of the HfO2 and a dependence of the crystallinity on both annealing temperature and film thickness. In summary, HfO2 is demonstrated to be an excellent candidate for surface passivation of crystalline silicon solar cells.

Development of a low pressure microwave excited plasma and its application to the formation of microcrystalline silicon films

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

Kikukawa, Daisuke; Hori, Masaru; Honma, Koichiro

2006-11-15

Microwave excited plasma source operating at a low pressure of 1.5 Pa was newly developed. This plasma source was successfully applied to the formation of hydrogenated microcrystalline silicon films in a glass substrate with a mixture gas of silane (SiH{sub 4}), hydrogen (H{sub 2}), and xenon (Xe). It was found that the crystallinity of films was dramatically improved with decreasing pressure. The crystalline fraction was evaluated to be 82% at a substrate temperature of 400 deg. C, a mixture gas of SiH{sub 4}/H{sub 2}/Xe: 5/200/30 SCCM, and a total pressure of 1.5 Pa by Raman spectroscopy. The absolute density ofmore » hydrogen atoms and the behavior of higher radicals and molecules in the mixture gas were evaluated using vacuum ultraviolet absorption spectroscopy and quadrupole mass spectrometer, respectively. H atom densities were of the order of 10{sup 11} cm{sup -3}. The fraction of H atom density increased, while higher radicals and molecules decreased with decrease in the total pressure. The increase in H atom density and decrease in higher radicals and molecules improved the crystallinity of films in low pressures below 10 Pa.« less

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.

Characterizing single isolated radiation-damage events from molecular dynamics via virtual diffraction methods

DOE PAGES

Stewart, James A.; Brookman, G.; Price, Patrick Michael; ...

2018-04-25

In this study, the evolution and characterization of single-isolated-ion-strikes are investigated by combining atomistic simulations with selected-area electron diffraction (SAED) patterns generated from these simulations. Five molecular dynamics simulations are performed for a single 20 keV primary knock-on atom in bulk crystalline Si. The resulting cascade damage is characterized in two complementary ways. First, the individual cascade events are conventionally quantified through the evolution of the number of defects and the atomic (volumetric) strain associated with these defect structures. These results show that (i) the radiation damage produced is consistent with the Norgett, Robinson, and Torrens model of damage productionmore » and (ii) there is a net positive volumetric strain associated with the cascade structures. Second, virtual SAED patterns are generated for the resulting cascade-damaged structures along several zone axes. The analysis of the corresponding diffraction patterns shows the SAED spots approximately doubling in size, on average, due to broadening induced by the defect structures. Furthermore, the SAED spots are observed to exhibit an average radial outward shift between 0.33% and 0.87% depending on the zone axis. Finally, this characterization approach, as utilized here, is a preliminary investigation in developing methodologies and opportunities to link experimental observations with atomistic simulations to elucidate microstructural damage states.« less

Characterizing single isolated radiation-damage events from molecular dynamics via virtual diffraction methods

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

Stewart, James A.; Brookman, G.; Price, Patrick Michael

In this study, the evolution and characterization of single-isolated-ion-strikes are investigated by combining atomistic simulations with selected-area electron diffraction (SAED) patterns generated from these simulations. Five molecular dynamics simulations are performed for a single 20 keV primary knock-on atom in bulk crystalline Si. The resulting cascade damage is characterized in two complementary ways. First, the individual cascade events are conventionally quantified through the evolution of the number of defects and the atomic (volumetric) strain associated with these defect structures. These results show that (i) the radiation damage produced is consistent with the Norgett, Robinson, and Torrens model of damage productionmore » and (ii) there is a net positive volumetric strain associated with the cascade structures. Second, virtual SAED patterns are generated for the resulting cascade-damaged structures along several zone axes. The analysis of the corresponding diffraction patterns shows the SAED spots approximately doubling in size, on average, due to broadening induced by the defect structures. Furthermore, the SAED spots are observed to exhibit an average radial outward shift between 0.33% and 0.87% depending on the zone axis. Finally, this characterization approach, as utilized here, is a preliminary investigation in developing methodologies and opportunities to link experimental observations with atomistic simulations to elucidate microstructural damage states.« less

Characterizing single isolated radiation-damage events from molecular dynamics via virtual diffraction methods

NASA Astrophysics Data System (ADS)

Stewart, J. A.; Brookman, G.; Price, P.; Franco, M.; Ji, W.; Hattar, K.; Dingreville, R.

2018-04-01

The evolution and characterization of single-isolated-ion-strikes are investigated by combining atomistic simulations with selected-area electron diffraction (SAED) patterns generated from these simulations. Five molecular dynamics simulations are performed for a single 20 keV primary knock-on atom in bulk crystalline Si. The resulting cascade damage is characterized in two complementary ways. First, the individual cascade events are conventionally quantified through the evolution of the number of defects and the atomic (volumetric) strain associated with these defect structures. These results show that (i) the radiation damage produced is consistent with the Norgett, Robinson, and Torrens model of damage production and (ii) there is a net positive volumetric strain associated with the cascade structures. Second, virtual SAED patterns are generated for the resulting cascade-damaged structures along several zone axes. The analysis of the corresponding diffraction patterns shows the SAED spots approximately doubling in size, on average, due to broadening induced by the defect structures. Furthermore, the SAED spots are observed to exhibit an average radial outward shift between 0.33% and 0.87% depending on the zone axis. This characterization approach, as utilized here, is a preliminary investigation in developing methodologies and opportunities to link experimental observations with atomistic simulations to elucidate microstructural damage states.

Yb-doped mixed-sesquioxide films grown by pulsed laser deposition

NASA Astrophysics Data System (ADS)

Prentice, Jake J.; Grant-Jacob, James A.; Shepherd, David P.; Eason, Robert W.; Mackenzie, Jacob I.

2018-06-01

Growth and characterization of compositionally tuned, ytterbium-doped mixed lutetium-scandium oxide, and pure lutetia and scandia crystalline films are presented. Pulsed laser deposition was employed to grow these sesquioxide films, of thicknesses up to 20 μm, on (0 0 0 1)-sapphire substrates. By varying the atomic ratio of lutetium to scandium in the target, the lattice parameter of the resulting films could be tuned to match that of the single-crystal c-cut sapphire substrate and thereby achieve a lattice mismatch of <0.1%. Optimization of growth parameters led to a reduction of undesirable particulates and scattering points within the film. X-ray diffraction measurements show (2 2 2)-orientated epitaxial growth with crystallinity comparable to bulk crystals. Through pole figure and electron-backscatter imaging measurements, it was found that two inverted cubic lattice orientations grow with micron-scaled domains. Growth of these lattice-matched mixed sesquioxides paves the way for fabrication of high-quality waveguides suitable for generation of ultrashort laser pulses.

Molecular transport through capillaries made with atomic-scale precision

NASA Astrophysics Data System (ADS)

Radha, B.; Esfandiar, A.; Wang, F. C.; Rooney, A. P.; Gopinadhan, K.; Keerthi, A.; Mishchenko, A.; Janardanan, A.; Blake, P.; Fumagalli, L.; Lozada-Hidalgo, M.; Garaj, S.; Haigh, S. J.; Grigorieva, I. V.; Wu, H. A.; Geim, A. K.

2016-10-01

Nanometre-scale pores and capillaries have long been studied because of their importance in many natural phenomena and their use in numerous applications. A more recent development is the ability to fabricate artificial capillaries with nanometre dimensions, which has enabled new research on molecular transport and led to the emergence of nanofluidics. But surface roughness in particular makes it challenging to produce capillaries with precisely controlled dimensions at this spatial scale. Here we report the fabrication of narrow and smooth capillaries through van der Waals assembly, with atomically flat sheets at the top and bottom separated by spacers made of two-dimensional crystals with a precisely controlled number of layers. We use graphene and its multilayers as archetypal two-dimensional materials to demonstrate this technology, which produces structures that can be viewed as if individual atomic planes had been removed from a bulk crystal to leave behind flat voids of a height chosen with atomic-scale precision. Water transport through the channels, ranging in height from one to several dozen atomic planes, is characterized by unexpectedly fast flow (up to 1 metre per second) that we attribute to high capillary pressures (about 1,000 bar) and large slip lengths. For channels that accommodate only a few layers of water, the flow exhibits a marked enhancement that we associate with an increased structural order in nanoconfined water. Our work opens up an avenue to making capillaries and cavities with sizes tunable to ångström precision, and with permeation properties further controlled through a wide choice of atomically flat materials available for channel walls.

Understanding nanocellulose chirality and structure–properties relationship at the single fibril level

PubMed Central

Usov, Ivan; Nyström, Gustav; Adamcik, Jozef; Handschin, Stephan; Schütz, Christina; Fall, Andreas; Bergström, Lennart; Mezzenga, Raffaele

2015-01-01

Nanocellulose fibrils are ubiquitous in nature and nanotechnologies but their mesoscopic structural assembly is not yet fully understood. Here we study the structural features of rod-like cellulose nanoparticles on a single particle level, by applying statistical polymer physics concepts on electron and atomic force microscopy images, and we assess their physical properties via quantitative nanomechanical mapping. We show evidence of right-handed chirality, observed on both bundles and on single fibrils. Statistical analysis of contours from microscopy images shows a non-Gaussian kink angle distribution. This is inconsistent with a structure consisting of alternating amorphous and crystalline domains along the contour and supports process-induced kink formation. The intrinsic mechanical properties of nanocellulose are extracted from nanoindentation and persistence length method for transversal and longitudinal directions, respectively. The structural analysis is pushed to the level of single cellulose polymer chains, and their smallest associated unit with a proposed 2 × 2 chain-packing arrangement. PMID:26108282

Ferromagnetism in CVT grown tungsten diselenide single crystals with nickel doping

NASA Astrophysics Data System (ADS)

Habib, Muhammad; Muhammad, Zahir; Khan, Rashid; Wu, Chuanqiang; Rehman, Zia ur; Zhou, Yu; Liu, Hengjie; Song, Li

2018-03-01

Two dimensional (2D) single crystal layered transition materials have had extensive consideration owing to their interesting magnetic properties, originating from their lattices and strong spin-orbit coupling, which make them of vital importance for spintronic applications. Herein, we present synthesis of a highly crystalline tungsten diselenide layered single crystal grown by chemical vapor transport technique and doped with nickel (Ni) to tailor its magnetic properties. The pristine WSe2 single crystal and Ni-doped crystal were characterized and analyzed for magnetic properties using both experimental and computational aspects. It was found that the magnetic behavior of the 2D layered WSe2 crystal changed from diamagnetic to ferromagnetic after Ni-doping at all tested temperatures. Moreover, first principle density functional theory (DFT) calculations further confirmed the origin of room temperature ferromagnetism of Ni-doped WSe2, where the d-orbitals of the doped Ni atom promoted the spin moment and thus largely contributed to the magnetism change in the 2D layered material.

Magnetic field dependent electronic transport of Mn4 single-molecule magnet.

NASA Astrophysics Data System (ADS)

Haque, F.; Langhirt, M.; Henderson, J. J.; Del Barco, E.; Taguchi, T.; Christou, G.

2010-03-01

We have performed single-electron transport measurements on a Mn4 single-molecule magnet (SMM) in where amino groups were added to electrically protect the magnetic core and to increase the stability of the molecule when deposited on the single-electron transistor (SET) chip. A three-terminal SET with nano-gap electro-migrated gold electrodes and a naturally oxidized Aluminum back gate. Experiments were conducted at temperatures down to 230mK in the presence of high magnetic fields generated by a superconducting vector magnet. Mn4 molecules were deposited from solution to form a mono-layer. The optimum deposition time was determined by AFM analysis on atomically flat gold surfaces. We have observed Coulomb blockade an electronic excitations that curve with the magnetic field and present zero-field splitting, which represents evidence of magnetic anisotropy. Level anticrossings and large excitations slopes are associated with the behavior of molecular states with high spin values (S ˜ 9), as expected from Mn4.

Atomic-Scale Design, Synthesis and Characterization of Two-Dimensional Material Interfaces

NASA Astrophysics Data System (ADS)

Kiraly, Brian Thomas

The reduction of material dimensions to near atomic-scales leads to changes in the properties of these materials. The most recent development in reduced dimensionality is the isolation of atomically thin materials with 2 "bulk" or large-scale dimensions. The isolation of a single plane of carbon atoms has thus paved the way for the study of material properties when one of three dimensions is confined. Early studies revealed a wealth of exotic physical phenomena in these two-dimensional (2D) layers due to the valence and crystalline symmetry of the materials, focusing primarily on understanding the intrinsic properties of the system. Recent studies have begun to investigate the influence that the surroundings have on the 2D material properties and how those effects may be used to tune the composite system properties. In this thesis, I will examine the synthesis and characterization of these 2D interfaces to understand how the constituents impact the overall observations and discuss how these interfaces might be used to deliberately manipulate 2D materials. I will begin by demonstrating how ultra-high vacuum (UHV) conditions enable the preparation and synthesis of 2D materials on air-unstable surfaces by utilizing a characteristic example of crystalline silver. The lack of catalytic activity of silver toward carbon-containing precursors is overcome by using atomic carbon to grow the graphene on the surface. The resulting system provides unique insight into graphene-metal interactions as it marks the lower boundary for graphene-metal interaction strength. I will then show how new 2D materials can be grown utilizing this growth motif, demonstrating the methodology with elemental silicon. The atomically thin 2D silicon grown on the silver surfaces clearly demonstrates a diamond-cubic crystal structure, including an electronic bandgap of 1eV. This work marks the realization of both a new 2D semiconductor and the direct scaling limit for bulk sp3 silicon. The common growth technique is extended to integrate the two 2D materials onto the same silver surface under vacuum conditions; these new interfaces reveal characteristics of van der Waals interactions and electronic decoupling from the metallic substrate. The heterogeneous 2D system provides key insight into the competition between physical and chemical interactions in this novel material system. Finally, a larger scale graphene-semiconductor interface is examined between graphene and crystalline germanium. The covalent-bonding of the germanium crystal provides strong anisotropy at the surface, leading to symmetry-dependent growth and behavior. These systems show unique tunability afforded by strain at the interface, leading to the potential for wafer-scale manipulation. These results clearly call for the treatment of 2D material interfaces as composite material systems, with effective properties derived from each constituent material.

[Structure of crambin in solution, crystal and in the trajectories of molecular dynamics simulations].

PubMed

Abaturov, L V; Nosova, N G

2013-01-01

The mechanisms of the three-dimensional crambin structure alterations in the crystalline environments and in the trajectories of the molecular dynamics simulations in the vacuum and crystal surroundings have been analyzed. In the crystalline state and in the solution the partial regrouping of remote intramolecular packing contacts, involved in the formation and stabilization of the tertiary structure of the crambin molecule, occurs in NMR structures. In the crystalline state it is initiated by the formation of the intermolecular contacts, the conformational influence of its appearance is distributed over the structure. The changes of the conformations and positions of the residues of the loop segments, where the intermolecular contacts of the crystal surroundings are preferably concentrated, are most observable. Under the influence of these contacts the principal change of the regular secondary structure of crambin is taking place: extension of the two-strand beta structure to the three-strand structure with the participation of the single last residue N46 of the C-terminal loop. In comparison with the C-terminal loop the more profound changes are observed in the conformation and the atomic positions of the backbone atoms and in the solvent accessibility of the residues of the interhelical loop. In the solution of the ensemble of the 8 NMR structures relative accessibility to the solvent differs more noticeably also in the region of the loop segments and rather markedly in the interhelical loop. In the crambin cryogenic crystal structures the positions of the atoms of the backbone and/or side chain of 14-18 of 46 residues are discretely disordered. The disorganizations of at least 8 of 14 residues occur directly in the regions of the intermolecular contacts and another 5 residues are disordered indirectly through the intramolecular contacts with the residues of the intermolecular contacts. Upon the molecular dynamics simulation in the vacuum surrounding as in the solution of the crystalline structure of crambin the essential changes of the backbone conformation are caused by the intermolecular contacts absence, but partly masked by the structure changes owing to the nonpolar H atoms absence on the simulated structure. The intermolecular contact absence is partly manifested upon the molecular dynamics simulation of the crambin crystal with one protein molecule. Compared to the crystal structure the lengths of the interpeptide hydrogen bonds and other interresidue contacts in an average solution NMR structure are somewhat shorter and accordingly the energy of the interpeptide hydrogen bonds is better. This length shortening can occur at the stage of the refinement of the NMR structures of the crambin and other proteins by its energy minimizations in the vacuum surroundings and not exist in the solution protein structures.

Electron emitting device and method of making the same

DOEpatents

Olsen, Gregory Hammond; Martinelli, Ramon Ubaldo; Ettenberg, Michael

1977-04-19

A substrate of single crystalline gallium arsenide has on a surface thereof a layer of single crystalline indium gallium phosphide. A layer of single crystalline gallium arsenide is on the indium gallium phosphide layer and a work function reducing material is on the gallium arsenide layer. The substrate has an opening therethrough exposing a portion of the indium gallium phosphide layer.

Nanowires, nanostructures and devices fabricated therefrom

DOEpatents

Majumdar, Arun; Shakouri, Ali; Sands, Timothy D.; Yang, Peidong; Mao, Samuel S.; Russo, Richard E.; Feick, Henning; Weber, Eicke R.; Kind, Hannes; Huang, Michael; Yan, Haoquan; Wu, Yiying; Fan, Rong

2005-04-19

One-dimensional nanostructures having uniform diameters of less than approximately 200 nm. These inventive nanostructures, which we refer to as "nanowires", include single-crystalline homostructures as well as heterostructures of at least two single-crystalline materials having different chemical compositions. Because single-crystalline materials are used to form the heterostructure, the resultant heterostructure will be single-crystalline as well. The nanowire heterostructures are generally based on a semiconducting wire wherein the doping and composition are controlled in either the longitudinal or radial directions, or in both directions, to yield a wire that comprises different materials. Examples of resulting nanowire heterostructures include a longitudinal heterostructure nanowire (LOHN) and a coaxial heterostructure nanowire (COHN).

Ultrathin Lutetium Oxide Film as an Epitaxial Hole-Blocking Layer for Crystalline Bismuth Vanadate Water Splitting Photoanodes

DOE PAGES

Zhang, Wenrui; Yan, Danhua; Tong, Xiao; ...

2018-01-08

Here a novel ultrathin lutetium oxide (Lu 2O 3) interlayer is integrated with crystalline bismuth vanadate (BiVO4) thin film photoanodes to facilitate carrier transport through atomic-scale interface control. The epitaxial Lu 2O 32O 3

Single-crystalline dendritic bimetallic and multimetallic nanocubes.

PubMed

Kuang, Yun; Zhang, Ying; Cai, Zhao; Feng, Guang; Jiang, Yingying; Jin, Chuanhong; Luo, Jun; Sun, Xiaoming

2015-12-01

Developing facial synthetic routes for fabrication of multimetallic nanocatalysts with open porous morphology, tunable composition and tailored crystalline structure is a big challenge for fabrication of low-cost electrocatalysts. Here we report on the synthesis of single-crystalline dendritic bimetallic and multimetallic nanocubes via a solvothermal co-reduction method. These cubes show highly porous, complex 3D inner connections but single-crystalline structure. Tuning the reduction kinetics of metal precursors and introducing galvanic reaction at the active sites during growth were believed to be the keys for the formation of such unique nanostructure. Electro-catalytic oxygen reduction (ORR) and methanol oxidation (MOR) on these catalysts showed dramatic enhancements for both cathodic and anodic electrocatalysis in fuel cells, which were attributed to their unique morphology and crystalline structure, as well as synergetic effect of the multi-metallic components. This work uncovers the formation mechanism of such complex single-crystalline dendritic multimetallic nanocrystals and offers a promising synthetic strategy for geometric and crystalline control of multimetallic nanocrystals with tailored physical and chemical properties, which will benefit the development of clean energy.

Silicon nitride equation of state

NASA Astrophysics Data System (ADS)

Brown, Robert C.; Swaminathan, Pazhayannur K.

2017-01-01

This report presents the development of a global, multi-phase equation of state (EOS) for the ceramic silicon nitride (Si3N4).1 Structural forms include amorphous silicon nitride normally used as a thin film and three crystalline polymorphs. Crystalline phases include hexagonal α-Si3N4, hexagonal β-Si3N4, and the cubic spinel c-Si3N4. Decomposition at about 1900 °C results in a liquid silicon phase and gas phase products such as molecular nitrogen, atomic nitrogen, and atomic silicon. The silicon nitride EOS was developed using EOSPro which is a new and extended version of the PANDA II code. Both codes are valuable tools and have been used successfully for a variety of material classes. Both PANDA II and EOSPro can generate a tabular EOS that can be used in conjunction with hydrocodes. The paper describes the development efforts for the component solid phases and presents results obtained using the EOSPro phase transition model to investigate the solid-solid phase transitions in relation to the available shock data that have indicated a complex and slow time dependent phase change to the c-Si3N4 phase. Furthermore, the EOSPro mixture model is used to develop a model for the decomposition products; however, the need for a kinetic approach is suggested to combine with the single component solid models to simulate and further investigate the global phase coexistences.

Preparation of atomically flat TiO2(001) surfaces

NASA Astrophysics Data System (ADS)

Wang, Yang; Weitering, Hanno H.; Snijders, Paul C.

2015-03-01

Transition metal oxides with the rutile structure (MO2, M = e.g. Ti, V, or Nb) have highly directional partially occupied t2g orbitals. Some of these orbitals form quasi-1D electronic bands along the rutile c-axis, and Peierls-like ordering phenomena have been observed in VO2 and NbO2. Tailoring the electronic properties of these materials via quantum confinement requires epitaxial growth on suitable substrates such as low index TiO2 surfaces. Because of the high surface energy of rutile TiO2(001), the standard approach of sputtering and annealing usually introduces faceting. Here we demonstrate a facile method to create atomically flat, non-faceted TiO2(001) surfaces. Using scanning tunneling microscopy we observe terraces with a width of approximately 150 nm. Step heights of approximately 0.3 nm are observed, consistent with the c lattice parameter of rutile TiO2. Low energy electron diffraction patterns reveal sharp diffraction spots with an in-plane lattice constant of 0.358 nm which is consistent with a (1x1) ordering of the (001) plane. These TiO2(001) single crystal surfaces can serve as an ideal substrate for further growth of rutile heterostructures. Research sponsored by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division.

Sectioning Refractory Woods for Anatomical Studies.

Treesearch

B. F. Kukachka

1977-01-01

Describes a new technique for softening wood, using a 4 percent solution of ethylenediamine; a shortcut method for removing silica and crystalline materials with hydrofluoric acid; a method for rapidly neutralizing wood blocks which have been treated with hydrofluoric acid; and a method for maintaining the flatness of sections through staining, dehydration, and...

Ultrafast atomic layer-by-layer oxygen vacancy-exchange diffusion in double-perovskite LnBaCo2O5.5+δ thin films.

PubMed

Bao, Shanyong; Ma, Chunrui; Chen, Garry; Xu, Xing; Enriquez, Erik; Chen, Chonglin; Zhang, Yamei; Bettis, Jerry L; Whangbo, Myung-Hwan; Dong, Chuang; Zhang, Qingyu

2014-04-22

Surface exchange and oxygen vacancy diffusion dynamics were studied in double-perovskites LnBaCo2O5.5+δ (LnBCO) single-crystalline thin films (Ln = Er, Pr; -0.5 < δ < 0.5) by carefully monitoring the resistance changes under a switching flow of oxidizing gas (O2) and reducing gas (H2) in the temperature range of 250 ~ 800 °C. A giant resistance change ΔR by three to four orders of magnitude in less than 0.1 s was found with a fast oscillation behavior in the resistance change rates in the ΔR vs. t plots, suggesting that the oxygen vacancy exchange diffusion with oxygen/hydrogen atoms in the LnBCO thin films is taking the layer by layer oxygen-vacancy-exchange mechanism. The first principles density functional theory calculations indicate that hydrogen atoms are present in LnBCO as bound to oxygen forming O-H bonds. This unprecedented oscillation phenomenon provides the first direct experimental evidence of the layer by layer oxygen vacancy exchange diffusion mechanism.

Detection of one-dimensional migration of single self-interstitial atoms in tungsten using high-voltage electron microscopy

PubMed Central

Amino, T.; Arakawa, K.; Mori, H.

2016-01-01

The dynamic behaviour of atomic-size disarrangements of atoms—point defects (self-interstitial atoms (SIAs) and vacancies)—often governs the macroscopic properties of crystalline materials. However, the dynamics of SIAs have not been fully uncovered because of their rapid migration. Using a combination of high-voltage transmission electron microscopy and exhaustive kinetic Monte Carlo simulations, we determine the dynamics of the rapidly migrating SIAs from the formation process of the nanoscale SIA clusters in tungsten as a typical body-centred cubic (BCC) structure metal under the constant-rate production of both types of point defects with high-energy electron irradiation, which must reflect the dynamics of individual SIAs. We reveal that the migration dimension of SIAs is not three-dimensional (3D) but one-dimensional (1D). This result overturns the long-standing and well-accepted view of SIAs in BCC metals and supports recent results obtained by ab-initio simulations. The SIA dynamics clarified here will be one of the key factors to accurately predict the lifetimes of nuclear fission and fusion materials. PMID:27185352

Atomic study of effects of crystal structure and temperature on structural evolution of Au nanowires under torsion

NASA Astrophysics Data System (ADS)

Wu, Cheng-Da; Tsai, Hsing-Wei

2018-06-01

The effect of temperature on the structural evolution of nanocrystalline (NC) and single-crystalline (SC) Au nanowires (NWs) under torsional deformation is studied using molecular dynamics simulations based on the many-body embedded-atom potential. The effect is investigated using common neighbor analysis and discussed in terms of shear strain distribution and atomic flow field. The simulation results show that deformation for NC NWs is mainly driven by the nucleation and propagation of dislocations and the gliding of grain boundaries (GBs) and that for SC NWs is mainly driven by dislocations and the formation of disordered structures. Dislocations for NC and SC NWs easily nucleate at GBs and free surfaces, respectively. For NC NWs, torsional buckling occurs easily at GBs with large gliding. SC NWs have a more uniform and larger elastic deformation under torsion compared to that for NC NWs due to the former's lack of grains. SC NWs have a long period of elastic deformation transforming into plastic deformation. Increasing temperature facilitates stress transmission throughout NWs.

Effect of Microstructural Interfaces on the Mechanical Response of Crystalline Metallic Materials

NASA Astrophysics Data System (ADS)

Aitken, Zachary H.

Advances in nano-scale mechanical testing have brought about progress in the understanding of physical phenomena in materials and a measure of control in the fabrication of novel materials. In contrast to bulk materials that display size-invariant mechanical properties, sub-micron metallic samples show a critical dependence on sample size. The strength of nano-scale single crystalline metals is well-described by a power-law function, sigma ∝ D-n, where D is a critical sample size and n is a experimentally-fit positive exponent. This relationship is attributed to source-driven plasticity and demonstrates a strengthening as the decreasing sample size begins to limit the size and number of dislocation sources. A full understanding of this size-dependence is complicated by the presence of microstructural features such as interfaces that can compete with the dominant dislocation-based deformation mechanisms. In this thesis, the effects of microstructural features such as grain boundaries and anisotropic crystallinity on nano-scale metals are investigated through uniaxial compression testing. We find that nano-sized Cu covered by a hard coating displays a Bauschinger effect and the emergence of this behavior can be explained through a simple dislocation-based analytic model. Al nano-pillars containing a single vertically-oriented coincident site lattice grain boundary are found to show similar deformation to single-crystalline nano-pillars with slip traces passing through the grain boundary. With increasing tilt angle of the grain boundary from the pillar axis, we observe a transition from dislocation-dominated deformation to grain boundary sliding. Crystallites are observed to shear along the grain boundary and molecular dynamics simulations reveal a mechanism of atomic migration that accommodates boundary sliding. We conclude with an analysis of the effects of inherent crystal anisotropy and alloying on the mechanical behavior of the Mg alloy, AZ31. Through comparison to pure Mg, we show that the size effect dominates the strength of samples below 10 microm, that differences in the size effect between hexagonal slip systems is due to the inherent crystal anisotropy, suggesting that the fundamental mechanism of the size effect in these slip systems is the same.

Silicon-sheet and thin-film cell and module technology potential: Issue study

NASA Technical Reports Server (NTRS)

Shimada, K.; Costogue, E. N.; Ferber, R. R.

1984-01-01

The development of high-efficiency low-cost crystalline silicon ribbon and thih-film solar cells for the energy national photovoltaics program was examined. The findings of an issue study conducted are presented. The collected data identified the status of the technology, future research needs, and problems experienced. The potentials of present research activities to meet the Federal/industry long-term technical goal of achieving 15 cents per kilowatt-hour levelized PV energy cost are assessed. Recommendations for future research needs related to crystalline silicon ribbon and thin-film technologies for flat-plate collectors are also included.

Electricity from photovoltaic solar cells. Flat-Plate Solar Array Project of the US Department of Energy's National Photovoltaics Program: 10 years of progress

NASA Technical Reports Server (NTRS)

Christensen, Elmer

1985-01-01

The objectives were to develop the flat-plate photovoltaic (PV) array technologies required for large-scale terrestrial use late in the 1980s and in the 1990s; advance crystalline silicon PV technologies; develop the technologies required to convert thin-film PV research results into viable module and array technology; and to stimulate transfer of knowledge of advanced PV materials, solar cells, modules, and arrays to the PV community. Progress reached on attaining these goals, along with future recommendations are discussed.

Improved ATIR concentrator photovoltaic module

NASA Astrophysics Data System (ADS)

Adriani, Paul M.; Mao, Erwang

2013-09-01

Novel aggregated total internal reflection (ATIR) concentrator photovoltaic module design comprises 2-D shaped primary and secondary optics that effectively combine optical efficiency, low profile, convenient range of acceptance angles, reliability, and manufacturability. This novel optical design builds upon previous investigations by improving the shapes of primary and secondary optics to enable improved long-term reliability and manufacturability. This low profile, low concentration (5x to 10x) design fits well with one-axis trackers that are often used for flat plate crystalline silicon photovoltaic modules in large scale ground mount installations. Standard mounting points, materials, and procedures apply without changes from flat plate modules.

Conducting LaAlO3/SrTiO3 heterointerfaces on atomically-flat substrates prepared by deionized-water

PubMed Central

Connell, J. G.; Nichols, J.; Gruenewald, J. H.; Kim, D.-W.; Seo, S. S. A.

2016-01-01

We have investigated how the recently-developed water-leaching method for atomically-flat SrTiO3 (STO) substrates affects the transport properties of LaAlO3 (LAO) and STO heterointerfaces. Using pulsed laser deposition at identical growth conditions, we have synthesized epitaxial LAO thin-films on two different STO substrates, which are prepared by water-leaching and buffered hydrofluoric acid (BHF) etching methods. The structural, transport, and optical properties of LAO/STO heterostructures grown on water-leached substrates show the same high-quality as the samples grown on BHF-etched substrates. These results indicate that the water-leaching method can be used to grow complex oxide heterostructures with atomically well-defined heterointerfaces without safety concerns. PMID:27033248

Single Molecule Study of Cellulase Hydrolysis of Crystalline Cellulose

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

Liu, Y.-S.; Luo, Y.; Baker, J. O.

This report seeks to elucidate the role of cellobiohydrolase-I (CBH I) in the hydrolysis of crystalline cellulose. A single-molecule approach uses various imaging techniques to investigate the surface structure of crystalline cellulose and changes made in the structure by CBH I.

Nanostructuring on zinc phthalocyanine thin films for single-junction organic solar cells

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

Chaudhary, Dhirendra K.; Kumar, Lokendra, E-mail: lokendrakr@allduniv.ac.in

2016-05-23

Vertically aligned and random oriented crystalline molecular nanorods of organic semiconducting Zinc Phthalocyanine (ZnPc) have been grown on ITO coated glass substrate using solvent volatilization method. Interesting changes in surface morphology were observed under different solvent treatment. Vertically aligned nanorods of ZnPc thin film were observed in the films treated with acetone, where as the random oriented nanorods were observed in the films treated with chloroform. The X-ray diffraction (XRD), scanning electron microscopy (SEM), atomic force microscopy (AFM) have been used for characterization of nanostructures. The optical properties of the nanorods have been investigated by UV-Vis. absorption spectroscopy.

Three Distinct Deformation Behaviors of Cementite Lamellae in a Cold-Drawn Pearlitic Wire

NASA Astrophysics Data System (ADS)

Xin, Tuo; Liu, Guiju; Liang, Wenshuang; Cai, Rongsheng; Feng, Honglei; Li, Chen; Li, Jian; Wang, Yiqian

2018-03-01

High-resolution transmission electron microscopy is used to investigate the deformation behaviors of cementite lamellae in the heavily cold-drawn piano wires. Three distinct morphologies of cementite are observed, namely, complete lamella, partly-broken lamella and nearly-disappeared lamella. For the complete cementite lamella, it remains a single-crystalline structure. For the partly-broken cementite lamella, polycrystalline structure and neck-down region appear to release the residual strain. The lattice expansion of ferrite takes place in two perpendicular directions indicating that the carbon atoms dissolve from cementite into ferrite lattices. An orientation relationship is found between ferrite and cementite phases in the cold-drawn pearlitic wire.

Thickness determination of biological samples with a zeta-calibrated scanning tunneling microscope.

PubMed Central

Wang, Z H; Hartmann, T; Baumeister, W; Guckenberger, R

1990-01-01

A single-tube scanning tunneling microscope has been zeta-calibrated by using atomic steps of crystalline gold and was used for measuring the thickness of two biological samples, metal-coated as well as uncoated. The hexagonal surface layer of the bacterium Deinococcus radiodurans with an open network-type structure shows thickness values that are strongly influenced by the substrate and the preparation method. In contrast, the thickness of the purple membrane of Halobacterium halobium with its densely packed less-corrugated structure exhibits very little variation in thickness in coated preparations and the values obtained are in good agreement with x-ray data. Images PMID:2251276

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

Ramadhar, Timothy R.; Zheng, Shao-Liang; Chen, Yu-Sheng

This report describes complete practical guidelines and insights for the crystalline sponge method, which have been derived through the first use of synchrotron radiation on these systems, and includes a procedure for faster synthesis of the sponges. These guidelines will be applicable to crystal sponge data collected at synchrotrons or in-house facilities, and will allow researchers to obtain reliable high-quality data and construct chemically and physically sensible models for guest structural determination. A detailed set of synthetic and crystallographic guidelines for the crystalline sponge method based upon the analysis of expediently synthesized crystal sponges using third-generation synchrotron radiation are reported.more » The procedure for the synthesis of the zinc-based metal–organic framework used in initial crystal sponge reports has been modified to yield competent crystals in 3 days instead of 2 weeks. These crystal sponges were tested on some small molecules, with two being unexpectedly difficult cases for analysis with in-house diffractometers in regard to data quality and proper space-group determination. These issues were easily resolved by the use of synchrotron radiation using data-collection times of less than an hour. One of these guests induced a single-crystal-to-single-crystal transformation to create a larger unit cell with over 500 non-H atoms in the asymmetric unit. This led to a non-trivial refinement scenario that afforded the best Flack x absolute stereochemical determination parameter to date for these systems. The structures did not require the use of PLATON/SQUEEZE or other solvent-masking programs, and are the highest-quality crystalline sponge systems reported to date where the results are strongly supported by the data. A set of guidelines for the entire crystallographic process were developed through these studies. In particular, the refinement guidelines include strategies to refine the host framework, locate guests and determine occupancies, discussion of the proper use of geometric and anisotropic displacement parameter restraints and constraints, and whether to perform solvent squeezing/masking. The single-crystal-to-single-crystal transformation process for the crystal sponges is also discussed. The presented general guidelines will be invaluable for researchers interested in using the crystalline sponge method at in-house diffraction or synchrotron facilities, will facilitate the collection and analysis of reliable high-quality data, and will allow construction of chemically and physically sensible models for guest structural determination.« less

Photodissociation and caging of HBr and HI molecules on the surface of large rare gas clusters.

PubMed

Baumfalk, R; Nahler, N H; Buck, U

2001-01-01

Photodissociation experiments were carried out at a wavelength of 243 nm for single HBr and HI molecules adsorbed on the surface of large Nen, Arn, Krn and Xen clusters. The average size is about = 130; the size ranges = 62-139 for the system HBr-Arn and = 110-830 for HI-Xen were covered. In this way the dependence of the photodissociation dynamics on both the size and the rare gas host cluster was investigated. The main observable is the kinetic energy distribution of the outgoing H atoms. The key results are that we do not find any size dependence for either system but that we observe a strong dependence on the rare gas clusters. All systems exhibit H atoms with no energy loss that indicate direct cage exit and those with nearly zero energy that are an indication of complete caging. The intensity ratio of caged to uncaged H atoms is largest for Nen, decreases with increasing mass of the cage atoms, and is weakest for Xen. On the basis of accompanying calculations this behaviour is attributed to the large amplitude motion of the light H atom. This leads to direct cage exit and penetration of the atom through the cluster with different energy transfer per collision depending on the rare gas atoms. The differences between HBr and HI molecules are attributed to different surface states, a flat and an encapsulated site.

Local structure of the crystalline and amorphous states of Ga2Te3 phase-change alloy without resonant bonding: A combined x-ray absorption and ab initio study

NASA Astrophysics Data System (ADS)

Kolobov, A. V.; Fons, P.; Krbal, M.; Mitrofanov, K.; Tominaga, J.; Uruga, T.

2017-02-01

Phase-change memories are usually associated with GeTe-Sb2Te3 quasibinary alloys, where the large optical contrast between the crystalline and amorphous phases is attributed to the formation of resonant bonds in the crystalline phase, which has a rocksalt-like structure. The recent findings that tetrahedrally bonded Ga2Te3 possesses a similarly large property contrast and very low thermal conductivity in the crystalline phase and undergoes low-energy switching [H. Zhu et al., Appl. Phys. Lett. 97, 083504 (2010), 10.1063/1.3483762; K. Kurosaki et al., Appl. Phys. Lett. 93, 012101 (2008), 10.1063/1.2940591] challenge the existing paradigm. In this work we report on the local structure of the crystalline and amorphous phases of Ga2Te3 obtained from x-ray absorption measurements and ab initio simulations. Based on the obtained results, a model of phase change in Ga2Te3 is proposed. We argue that efficient switching in Ga2Te3 is due to the presence of primary and secondary bonding in the crystalline phase originating from the high concentration of Ga vacancies, whereas the structural stability of both phases is ensured by polyvalency of Te atoms due to the presence of lone-pair electrons and the formation of like-atom bonds in the amorphous phase.

Molecular dynamics simulation studies of ionic liquid electrolytes for electric double layer capacitors

NASA Astrophysics Data System (ADS)

Hu, Zongzhi

Molecular Dynamics (MD) simulation has been performed on various Electric Double Layer Capacitors (EDLCs) systems with different Room Temperature Ionic Liquids (RTILs) as well as different structures and materials of electrodes using a computationally efficient, low cost, united atom (UA)/explicit atom (EA) force filed. MD simulation studies on two 1-butyl-3-methylimidazolium (BMIM) based RTILs, i.e., [BMIM][BF4] and [BMIM][PF6], have been conducted on both atomic flat and corrugated graphite as well as (001) and (011) gold electrode surfaces to understand the correlations between the Electric Double Layer (EDL) structure and their corresponding differential capacitance (DC). Our MD simulations have strong agreement with some experimental data. The structures of electrodes also have a strong effect on the capacitance of EDLCs. MD simulations have been conducted on RTILs of N-methyl-N- propylpyrrolidinium [pyr13] and bis(fluorosulfonyl)imide (FSI) as well as [BMIM][PF6] on both curvature electrodes (fullerenes, nanotube, nanowire) and atomic flat electrode surfaces. It turns out that the nanowire electrode systems have the largest capacitance, following by fullerene systems. Nanotube electrode systems have the smallest capacitance, but they are still larger than that of atomically flat electrode system. Also, RTILs with slightly different chemical structure such as [Cnmim], n = 2, 4, 6, and 8, FSI and bis(trifluoromethylsulfonyl)imide (TFSI), have been examined by MD simulation on both flat and nonflat graphite electrode surfaces to study the effect of cation and anion's chemical structures on EDL structure and DC. With prismatic (nonflat) graphite electrodes, a transition from a bell-shape to a camel-shape DC dependence on electrode potential was observed with increase of the cation alkyl tail length for FSI systems. In contrast, the [Cnmim][TFSI] ionic liquids generated only a camel-shape DC on the rough surface regardless of the length of alkyl tail.

Methods of fabricating nanostructures and nanowires and devices fabricated therefrom

DOEpatents

Majumdar, Arun [Orinda, CA; Shakouri, Ali [Santa Cruz, CA; Sands, Timothy D [Moraga, CA; Yang, Peidong [Berkeley, CA; Mao, Samuel S [Berkeley, CA; Russo, Richard E [Walnut Creek, CA; Feick, Henning [Kensington, CA; Weber, Eicke R [Oakland, CA; Kind, Hannes [Schaffhausen, CH; Huang, Michael [Los Angeles, CA; Yan, Haoquan [Albany, CA; Wu, Yiying [Albany, CA; Fan, Rong [El Cerrito, CA

2009-08-04

One-dimensional nanostructures having uniform diameters of less than approximately 200 nm. These inventive nanostructures, which we refer to as "nanowires", include single-crystalline homostructures as well as heterostructures of at least two single-crystalline materials having different chemical compositions. Because single-crystalline materials are used to form the heterostructure, the resultant heterostructure will be single-crystalline as well. The nanowire heterostructures are generally based on a semiconducting wire wherein the doping and composition are controlled in either the longitudinal or radial directions, or in both directions, to yield a wire that comprises different materials. Examples of resulting nanowire heterostructures include a longitudinal heterostructure nanowire (LOHN) and a coaxial heterostructure nanowire (COHN).

Methods Of Fabricating Nanosturctures And Nanowires And Devices Fabricated Therefrom

DOEpatents

Majumdar, Arun; Shakouri, Ali; Sands, Timothy D.; Yang, Peidong; Mao, Samuel S.; Russo, Richard E.; Feick, Henning; Weber, Eicke R.; Kind, Hannes; Huang, Michael; Yan, Haoquan; Wu, Yiying; Fan, Rong

2006-02-07

One-dimensional nanostructures having uniform diameters of less than approximately 200 nm. These inventive nanostructures, which we refer to as "nanowires", include single-crystalline homostructures as well as heterostructures of at least two single-crystalline materials having different chemical compositions. Because single-crystalline materials are used to form the heterostructure, the resultant heterostructure will be single-crystalline as well. The nanowire heterostructures are generally based on a semiconducting wire wherein the doping and composition are controlled in either the longitudinal or radial directions, or in both directions, to yield a wire that comprises different materials. Examples of resulting nanowire heterostructures include a longitudinal heterostructure nanowire (LOHN) and a coaxial heterostructure nanowire (COHN).

Methods of fabricating nanostructures and nanowires and devices fabricated therefrom

DOEpatents

Majumdar, Arun; Shakouri, Ali; Sands, Timothy D.; Yang, Peidong; Mao, Samuel S.; Russo, Richard E.; Feick, Henning; Weber, Eicke R.; Kind, Hannes; Huang, Michael; Yan, Haoquan; Wu, Yiying; Fan, Rong

2010-11-16

One-dimensional nanostructures having uniform diameters of less than approximately 200 nm. These inventive nanostructures, which we refer to as "nanowires", include single-crystalline homostructures as well as heterostructures of at least two single-crystalline materials having different chemical compositions. Because single-crystalline materials are used to form the heterostructure, the resultant heterostructure will be single-crystalline as well. The nanowire heterostructures are generally based on a semiconducting wire wherein the doping and composition are controlled in either the longitudinal or radial directions, or in both directions, to yield a wire that comprises different materials. Examples of resulting nanowire heterostructures include a longitudinal heterostructure nanowire (LOHN) and a coaxial heterostructure nanowire (COHN).

Methods of fabricating nanostructures and nanowires and devices fabricated therefrom

DOEpatents

Majumdar, Arun; Shakouri, Ali; Sands, Timothy D.; Yang, Peidong; Mao, Samuel S.; Russo, Richard E.; Feick, Henning; Weber, Eicke R.; Kind, Hannes; Huang, Michael; Yan, Haoquan; Wu, Yiying; Fan, Rong

2018-01-30

One-dimensional nanostructures having uniform diameters of less than approximately 200 nm. These inventive nanostructures, which we refer to as "nanowires", include single-crystalline homostructures as well as heterostructures of at least two single-crystalline materials having different chemical compositions. Because single-crystalline materials are used to form the heterostructure, the resultant heterostructure will be single-crystalline as well. The nanowire heterostructures are generally based on a semiconducting wire wherein the doping and composition are controlled in either the longitudinal or radial directions, or in both directions, to yield a wire that comprises different materials. Examples of resulting nanowire heterostructures include a longitudinal heterostructure nanowire (LOHN) and a coaxial heterostructure nanowire (COHN).

Fabrication of tensile-strained single-crystalline GeSn on transparent substrate by nucleation-controlled liquid-phase crystallization

NASA Astrophysics Data System (ADS)

Oka, Hiroshi; Amamoto, Takashi; Koyama, Masahiro; Imai, Yasuhiko; Kimura, Shigeru; Hosoi, Takuji; Shimura, Takayoshi; Watanabe, Heiji

2017-01-01

We developed a method of forming single-crystalline germanium-tin (GeSn) alloy on transparent substrates that is based on liquid-phase crystallization. By controlling and designing nucleation during the melting growth process, a highly tensile-strained single-crystalline GeSn layer was grown on a quartz substrate without using any crystal-seeds or catalysts. The peak field-effect hole mobility of 423 cm2/V s was obtained for a top-gate single-crystalline GeSn MOSFET on a quartz substrate with a Sn content of 2.6%, indicating excellent crystal quality and mobility enhancement due to Sn incorporation and tensile strain.

Mechanical properties of non-centrosymmetric CePt3Si and CePt3B

NASA Astrophysics Data System (ADS)

Rogl, G.; Legut, D.; Sýkora, R.; Müller, P.; Müller, H.; Bauer, E.; Puchegger, S.; Zehetbauer, M.; Rogl, P.

2017-05-01

Elastic moduli, hardness (both at room temperature) and thermal expansion (4.2-670 K) have been experimentally determined for polycrystalline CePt3Si and its prototype compound CePt3B as well as for single-crystalline CePt3Si. Resonant ultrasound spectroscopy was used to determine elastic properties (Young’s modulus E and Poisson’s ratio ν) via the eigenfrequencies of the sample and the knowledge of sample mass and dimensions. Bulk and shear moduli were calculated from E and ν, and the respective Debye temperatures were derived. In addition, ab initio DFT calculations were carried out for both compounds. A comparison of parameters evaluated from DFT with those of experiments revealed, in general, satisfactory agreement. Positive and negative thermal expansion values obtained from CePt3Si single crystal data are fairly well explained in terms of the crystalline electric field model, using CEF parameters derived recently from inelastic neutron scattering. DFT calculations, in addition, demonstrate that the atomic vibrations keep almost unaffected by the antisymmetric spin-orbit coupling present in systems with crystal structures having no inversion symmetry. This is opposite to electronic properties, where the antisymmetric spin-orbit interaction has shown to distinctly influence features like the superconducting condensate of CePt3Si.

Types and origin of dolostones in the Lower Palaeozoic of the North China Platform

NASA Astrophysics Data System (ADS)

Zengzhao, Feng; Zhenkui, Jin

1994-11-01

Dolostones are very common in the Lower Palaeozoic of the North China Platform. They can be divided into two large groups: mud-silt-sized crystalline dolostones and saccharoid dolostones. The former can be further divided into gypsiferous and nongypsiferous mud-silt-sized crystalline dolostones and the latter into equal-sized and unequal-sized saccharoid dolostones. Gypsiferous, mud-silt-sized, crystalline dolostones are well laminated, show bird's-eyes and mudcracks, and contain gypsum crystals or nodules. Their δ 13C is +0.42‰ to +2.21‰, and δ 18O is -6.01‰ to -4.77‰ (PDB standard). These dolostones are similar sedimentologically to the sabkha penecontemporaneous dolostones in the Persian Gulf and were formed in supratidal flats by hypersaline sea water in arid conditions. Nongypsiferous, mud-silt-sized, crystalline dolostones are similar to the gypsiferous ones in texture and structure but do not contain gypsum. Their δ 13C is -3.69‰ to +3.41‰, and δ 18O is -8.17‰ to -4.04‰. They are similar to the supratidal penecontemporaneous dolostones on the Bahamian Platform and were formed in supratidal flats by hypersaline sea water in humid conditions. Equal-sized saccharoid dolostones are composed of dolomites of approximately the same size. Their δ 13C is -2.11‰ to +2.10‰, and δ 18O is -9.33‰ to -4.09‰. These dolostones mainly resulted from dorag dolomitization. Unequal-sized saccharoid dolostones are composed of dolomites of greatly different sizes. Their δ 13C is -4.72 to -1.08, and δ 18O is -9.27‰ to -7.32‰ . These dolostones resulted from the recrystallization of earlier dolostones. The reservoir characteristics of dolostones are affected by many factors. Production practice shows that non-clayey silt-sized crystalline dolostones are the best dolostone reservoir rocks.

Sacrificial template method of fabricating a nanotube

DOEpatents

Yang, Peidong [Berkeley, CA; He, Rongrui [Berkeley, CA; Goldberger, Joshua [Berkeley, CA; Fan, Rong [El Cerrito, CA; Wu, Yi-Ying [Albany, CA; Li, Deyu [Albany, CA; Majumdar, Arun [Orinda, CA

2007-05-01

Methods of fabricating uniform nanotubes are described in which nanotubes were synthesized as sheaths over nanowire templates, such as using a chemical vapor deposition process. For example, single-crystalline zinc oxide (ZnO) nanowires are utilized as templates over which gallium nitride (GaN) is epitaxially grown. The ZnO templates are then removed, such as by thermal reduction and evaporation. The completed single-crystalline GaN nanotubes preferably have inner diameters ranging from 30 nm to 200 nm, and wall thicknesses between 5 and 50 nm. Transmission electron microscopy studies show that the resultant nanotubes are single-crystalline with a wurtzite structure, and are oriented along the <001> direction. The present invention exemplifies single-crystalline nanotubes of materials with a non-layered crystal structure. Similar "epitaxial-casting" approaches could be used to produce arrays and single-crystalline nanotubes of other solid materials and semiconductors. Furthermore, the fabrication of multi-sheath nanotubes are described as well as nanotubes having multiple longitudinal segments.

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.

Ferromagnetism in spin-coated cobalt-doped TiO2 thin films and the role of crystalline phases

NASA Astrophysics Data System (ADS)

Salazar Cuaila, J. L.; Alayo, W.; Avellaneda, César O.

2017-11-01

Two sets of Cobalt-doped (1-10% at) TiO2 thin films, for different molar concentrations of the Ti precursor (0.3 and 0.5 mol/L), have been deposited onto Si substrates by combining the Sol Gel process and the Spin Coating technique. The structure of the samples was studied by X-ray reflectivity (XRR) and X-ray diffraction (XRD) and their magnetic properties were analyzed by magnetization measurements as a function of the applied magnetic field. The XRR results provided the thickness and interfacial roughness of the films, while XRD patterns revealed the crystalline phases and lattice parameters. Room temperature ferromagnetic behaviour was observed for some of the atomic Co concentrations by the magnetization measurements. This behaviour has been correlated to the crystalline phases, which were found to be modified by both the molar ratio of Ti precursor and the concentration of the Co dopant. A suppression of ferromagnetism is observed for some atomic Co fractions and it was attributed to the presence of secondary crystalline phases.

Superconductivity in Bismuth. A New Look at an Old Problem.

PubMed

Mata-Pinzón, Zaahel; Valladares, Ariel A; Valladares, Renela M; Valladares, Alexander

2016-01-01

To investigate the relationship between atomic topology, vibrational and electronic properties and superconductivity of bismuth, a 216-atom amorphous structure (a-Bi216) was computer-generated using our undermelt-quench approach. Its pair distribution function compares well with experiment. The calculated electronic and vibrational densities of states (eDOS and vDOS, respectively) show that the amorphous eDOS is about 4 times the crystalline at the Fermi energy, whereas for the vDOS the energy range of the amorphous is roughly the same as the crystalline but the shapes are quite different. A simple BCS estimate of the possible crystalline superconducting transition temperature gives an upper limit of 1.3 mK. The e-ph coupling is more preponderant in a-Bi than in crystalline bismuth (x-Bi) as indicated by the λ obtained via McMillan's formula, λc = 0.24 and experiment λa = 2.46. Therefore with respect to x-Bi, superconductivity in a-Bi is enhanced by the higher values of λ and of eDOS at the Fermi energy.

Superconductivity in Bismuth. A New Look at an Old Problem

PubMed Central

2016-01-01

To investigate the relationship between atomic topology, vibrational and electronic properties and superconductivity of bismuth, a 216-atom amorphous structure (a-Bi216) was computer-generated using our undermelt-quench approach. Its pair distribution function compares well with experiment. The calculated electronic and vibrational densities of states (eDOS and vDOS, respectively) show that the amorphous eDOS is about 4 times the crystalline at the Fermi energy, whereas for the vDOS the energy range of the amorphous is roughly the same as the crystalline but the shapes are quite different. A simple BCS estimate of the possible crystalline superconducting transition temperature gives an upper limit of 1.3 mK. The e-ph coupling is more preponderant in a-Bi than in crystalline bismuth (x-Bi) as indicated by the λ obtained via McMillan’s formula, λc = 0.24 and experiment λa = 2.46. Therefore with respect to x-Bi, superconductivity in a-Bi is enhanced by the higher values of λ and of eDOS at the Fermi energy. PMID:26815431

Integrated description of protein dynamics from room-temperature X-ray crystallography and NMR

PubMed Central

Fenwick, R. Bryn; van den Bedem, Henry; Fraser, James S.; Wright, Peter E.

2014-01-01

Detailed descriptions of atomic coordinates and motions are required for an understanding of protein dynamics and their relation to molecular recognition, catalytic function, and allostery. Historically, NMR relaxation measurements have played a dominant role in the determination of the amplitudes and timescales (picosecond–nanosecond) of bond vector fluctuations, whereas high-resolution X-ray diffraction experiments can reveal the presence of and provide atomic coordinates for multiple, weakly populated substates in the protein conformational ensemble. Here we report a hybrid NMR and X-ray crystallography analysis that provides a more complete dynamic picture and a more quantitative description of the timescale and amplitude of fluctuations in atomic coordinates than is obtainable from the individual methods alone. Order parameters (S2) were calculated from single-conformer and multiconformer models fitted to room temperature and cryogenic X-ray diffraction data for dihydrofolate reductase. Backbone and side-chain order parameters derived from NMR relaxation experiments are in excellent agreement with those calculated from the room-temperature single-conformer and multiconformer models, showing that the picosecond timescale motions observed in solution occur also in the crystalline state. These motions are quenched in the crystal at cryogenic temperatures. The combination of NMR and X-ray crystallography in iterative refinement promises to provide an atomic resolution description of the alternate conformational substates that are sampled through picosecond to nanosecond timescale fluctuations of the protein structure. The method also provides insights into the structural heterogeneity of nonmethyl side chains, aromatic residues, and ligands, which are less commonly analyzed by NMR relaxation measurements. PMID:24474795

Branched Crystalline Patterns of Poly(ε-caprolactone) and Poly(4-hydroxystyrene) Blends Thin Films.

PubMed

Hou, Chunyue; Yang, Tianbo; Sun, Xiaoli; Ren, Zhongjie; Li, Huihui; Yan, Shouke

2016-01-14

The chain organization of poly(ε-caprolactone) (PCL) in its blend with poly(4-hydroxystyrene) (PVPh) in thin films (130 ± 10 nm) has been revealed by grazing incident infrared (GIIR) spectroscopy. It can be found that PCL chains orient preferentially in the surface-normal direction and crystallization occurs simultaneously. The morphology of the PCL/PVPh blends films can be identified by optical microscopy (OM). When crystallized at 35 °C, the blends film shows a seaweed-like structure and becomes more open with increasing PVPh content. In contrast, when crystallized at higher temperatures, i.e., 40 and 45 °C, dendrites with apparent crystallographically favored branches can be observed. This characteristic morphology indicates that the diffusion-limited aggregation (DLA) process controls the crystal growth in the blends films. The detailed lamellar structure can be revealed by the height images of atomic force microscopy (AFM), i.e., the crystalline branches are composed of overlayered flat-on lamellae. The branch width has been found to be dependent on the supercooling and PVPh content. This result differs greatly from pure PCL, in which case the crystal patterns controlled by DLA process developed in ultrathin film or monolayers of several nanometers. In the PCL/PVPh blends case, the strong intermolecular interactions and the dilution effect of PVPh should contribute to these results. That is to say, the mobility of PCL chains can be retarded and diffusion of them to the crystal growth front slows down greatly, even though the film thickness is far more than the lamellar thickness of PCL.

Multilevel Summation of Electrostatic Potentials Using Graphics Processing Units*

PubMed Central

Hardy, David J.; Stone, John E.; Schulten, Klaus

2009-01-01

Physical and engineering practicalities involved in microprocessor design have resulted in flat performance growth for traditional single-core microprocessors. The urgent need for continuing increases in the performance of scientific applications requires the use of many-core processors and accelerators such as graphics processing units (GPUs). This paper discusses GPU acceleration of the multilevel summation method for computing electrostatic potentials and forces for a system of charged atoms, which is a problem of paramount importance in biomolecular modeling applications. We present and test a new GPU algorithm for the long-range part of the potentials that computes a cutoff pair potential between lattice points, essentially convolving a fixed 3-D lattice of “weights” over all sub-cubes of a much larger lattice. The implementation exploits the different memory subsystems provided on the GPU to stream optimally sized data sets through the multiprocessors. We demonstrate for the full multilevel summation calculation speedups of up to 26 using a single GPU and 46 using multiple GPUs, enabling the computation of a high-resolution map of the electrostatic potential for a system of 1.5 million atoms in under 12 seconds. PMID:20161132

Investigation of the optoelectronic behavior of Pb-doped CdO nanostructures

NASA Astrophysics Data System (ADS)

Eskandari, Abdollah; Jamali-Sheini, Farid; Cheraghizade, Mohsen; Yousefi, Ramin

2018-03-01

Un- and lead (Pb)-doped cadmium oxide (CdO) semiconductor nanostructures were synthesized by a sonochemical method to study their physical properties. The obtained X-ray diffraction (XRD) patterns indicated cubic CdO crystalline structures for all samples and showed that the crystallite size of CdO increases with Pb addition. Scanning electron microscopy (SEM) images of the nanostructures illustrated agglomerated oak-like particles for the Pb-doped CdO nanostructures. Furthermore, optical studies suggested that the emission band gap energy of the CdO nanostructures lies in the range of 2.27-2.38 eV and crystalline defects increase by incorporation of Pb atoms in the CdO crystalline lattice. In addition, electrical experiments declared that the n-type electrical nature of the un- and Pb-doped CdO nanostructures and the minimum of Pb atoms lead to a high carrier concentration.

Hydrogen molecules and hydrogen-related defects in crystalline silicon

NASA Astrophysics Data System (ADS)

Fukata, N.; Sasaki, S.; Murakami, K.; Ishioka, K.; Nakamura, K. G.; Kitajima, M.; Fujimura, S.; Kikuchi, J.; Haneda, H.

1997-09-01

We have found that hydrogen exists in molecular form in crystalline silicon treated with hydrogen atoms in the downstream of a hydrogen plasma. The vibrational Raman line of hydrogen molecules is observed at 4158 cm-1 for silicon samples hydrogenated between 180 and 500 °C. The assignment of the Raman line is confirmed by its isotope shift to 2990 cm-1 for silicon treated with deuterium atoms. The Raman intensity has a maximum for hydrogenation at 400 °C. The vibrational Raman line of the hydrogen molecules is broad and asymmetric. It consists of at least two components, possibly arising from hydrogen molecules in different occupation sites in crystalline silicon. The rotational Raman line of hydrogen molecules is observed at 590 cm-1. The Raman band of Si-H stretching is observed for hydrogenation temperatures between 100 and 500 °C and the intensity has a maximum for hydrogenation at 250 °C.

Crystal-Phase Quantum Wires: One-Dimensional Heterostructures with Atomically Flat Interfaces.

PubMed

Corfdir, Pierre; Li, Hong; Marquardt, Oliver; Gao, Guanhui; Molas, Maciej R; Zettler, Johannes K; van Treeck, David; Flissikowski, Timur; Potemski, Marek; Draxl, Claudia; Trampert, Achim; Fernández-Garrido, Sergio; Grahn, Holger T; Brandt, Oliver

2018-01-10

In semiconductor quantum-wire heterostructures, interface roughness leads to exciton localization and to a radiative decay rate much smaller than that expected for structures with flat interfaces. Here, we uncover the electronic and optical properties of the one-dimensional extended defects that form at the intersection between stacking faults and inversion domain boundaries in GaN nanowires. We show that they act as crystal-phase quantum wires, a novel one-dimensional quantum system with atomically flat interfaces. These quantum wires efficiently capture excitons whose radiative decay gives rise to an optical doublet at 3.36 eV at 4.2 K. The binding energy of excitons confined in crystal-phase quantum wires is measured to be more than twice larger than that of the bulk. As a result of their unprecedented interface quality, these crystal-phase quantum wires constitute a model system for the study of one-dimensional excitons.

Quantum crystallographic charge density of urea

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

Wall, Michael E.

Standard X-ray crystallography methods use free-atom models to calculate mean unit-cell charge densities. Real molecules, however, have shared charge that is not captured accurately using free-atom models. To address this limitation, a charge density model of crystalline urea was calculated using high-level quantum theory and was refined against publicly available ultra-high-resolution experimental Bragg data, including the effects of atomic displacement parameters. The resulting quantum crystallographic model was compared with models obtained using spherical atom or multipole methods. Despite using only the same number of free parameters as the spherical atom model, the agreement of the quantum model with the datamore » is comparable to the multipole model. The static, theoretical crystalline charge density of the quantum model is distinct from the multipole model, indicating the quantum model provides substantially new information. Hydrogen thermal ellipsoids in the quantum model were very similar to those obtained using neutron crystallography, indicating that quantum crystallography can increase the accuracy of the X-ray crystallographic atomic displacement parameters. Lastly, the results demonstrate the feasibility and benefits of integrating fully periodic quantum charge density calculations into ultra-high-resolution X-ray crystallographic model building and refinement.« less

Quantum crystallographic charge density of urea

DOE PAGES

Wall, Michael E.

2016-06-08

Standard X-ray crystallography methods use free-atom models to calculate mean unit-cell charge densities. Real molecules, however, have shared charge that is not captured accurately using free-atom models. To address this limitation, a charge density model of crystalline urea was calculated using high-level quantum theory and was refined against publicly available ultra-high-resolution experimental Bragg data, including the effects of atomic displacement parameters. The resulting quantum crystallographic model was compared with models obtained using spherical atom or multipole methods. Despite using only the same number of free parameters as the spherical atom model, the agreement of the quantum model with the datamore » is comparable to the multipole model. The static, theoretical crystalline charge density of the quantum model is distinct from the multipole model, indicating the quantum model provides substantially new information. Hydrogen thermal ellipsoids in the quantum model were very similar to those obtained using neutron crystallography, indicating that quantum crystallography can increase the accuracy of the X-ray crystallographic atomic displacement parameters. Lastly, the results demonstrate the feasibility and benefits of integrating fully periodic quantum charge density calculations into ultra-high-resolution X-ray crystallographic model building and refinement.« less

Length-dependent thermal transport in one-dimensional self-assembly of planar π-conjugated molecules

NASA Astrophysics Data System (ADS)

Tang, Hao; Xiong, Yucheng; Zu, Fengshuo; Zhao, Yang; Wang, Xiaomeng; Fu, Qiang; Jie, Jiansheng; Yang, Juekuan; Xu, Dongyan

2016-06-01

This work reports a thermal transport study in quasi-one-dimensional organic nanostructures self-assembled from conjugated planar molecules via π-π interactions. Thermal resistances of single crystalline copper phthalocyanine (CuPc) and perylenetetracarboxylic diimide (PTCDI) nanoribbons are measured via a suspended thermal bridge method. We experimentally observed the deviation from the linear length dependence for the thermal resistance of single crystalline β-phase CuPc nanoribbons, indicating possible subdiffusion thermal transport. Interestingly, a gradual transition to the linear length dependence is observed with the increase of the lateral dimensions of CuPc nanoribbons. The measured thermal resistance of single crystalline CuPc nanoribbons shows an increasing trend with temperature. However, the trend of temperature dependence of thermal resistance is reversed after electron irradiation, i.e., decreasing with temperature, indicating that the single crystalline CuPc nanoribbons become `amorphous'. Similar behavior is also observed for PTCDI nanoribbons after electron irradiation, proving that the electron beam can induce amorphization of single crystalline self-assembled nanostructures of planar π-conjugated molecules. The measured thermal resistance of the `amorphous' CuPc nanoribbon demonstrates a roughly linear dependence on the nanoribbon length, suggesting that normal diffusion dominates thermal transport.This work reports a thermal transport study in quasi-one-dimensional organic nanostructures self-assembled from conjugated planar molecules via π-π interactions. Thermal resistances of single crystalline copper phthalocyanine (CuPc) and perylenetetracarboxylic diimide (PTCDI) nanoribbons are measured via a suspended thermal bridge method. We experimentally observed the deviation from the linear length dependence for the thermal resistance of single crystalline β-phase CuPc nanoribbons, indicating possible subdiffusion thermal transport. Interestingly, a gradual transition to the linear length dependence is observed with the increase of the lateral dimensions of CuPc nanoribbons. The measured thermal resistance of single crystalline CuPc nanoribbons shows an increasing trend with temperature. However, the trend of temperature dependence of thermal resistance is reversed after electron irradiation, i.e., decreasing with temperature, indicating that the single crystalline CuPc nanoribbons become `amorphous'. Similar behavior is also observed for PTCDI nanoribbons after electron irradiation, proving that the electron beam can induce amorphization of single crystalline self-assembled nanostructures of planar π-conjugated molecules. The measured thermal resistance of the `amorphous' CuPc nanoribbon demonstrates a roughly linear dependence on the nanoribbon length, suggesting that normal diffusion dominates thermal transport. Electronic supplementary information (ESI) available. See DOI: 10.1039/c5nr09043a

Atoms in Action: Observing Atomic Motion with Dynamic in situ X-ray Diffraction

NASA Astrophysics Data System (ADS)

Cox, Jordan Michael

Metal-organic framework (MOF) materials are rich in both structural diversity and application. These materials are comprised of metal atoms or clusters which are connected in a three-dimensional polymer-like network by bridging organic linker molecules. One of the major attractive features in MOFs is their permanent pore space which can potentially be used to adsorb or exchange foreign molecules from/with the surrounding environment. While MOFs are an active area of scientific interest, MOF materials are still relatively new, only 20 years old. As such, there is still much that needs to be understood about these materials before they can be effectively applied to widespread chemical problems like CO2 sequestration or low-pressure hydrogen fuel storage. One of the most important facets of MOF chemistry to understand in order to rationally design MOF materials with tailor-made properties is the relationship between the structural features in a MOF and the chemical and physical properties of that material. By examining in detail the atomic structure of a MOF with known properties under a variety of conditions, scientists can begin to unravel the guiding principles which govern these relationships. X-ray diffraction remains one of the most effective tools for determining the structure of a crystalline material with atomic resolution, and has been applied to the determination of MOF structures for years. Typically these experiments have been carried out using powder X-ray diffraction, but this technique lacks the high-resolution structural information found in single-crystal methods. Some studies have been reported which use specialized devices, sometimes called Environmental Control Cells, to study single crystalline MOFs under non-ambient chemical conditions in situ . However, these in situ studies are performed under static conditions. Even in cases where the ECC provides continued access to the local chemical environment during diffraction data collections, the environment is left static or data is not collected until after the material has equilibrated to its new environment. First, a unique ECC has been designed and constructed which allows continuous access to the local chemical environment of a single-crystal sample while maintaining ease of use, minimizing size, and which is easily adaptable to a wide variety of gaseous and liquid chemical stimuli. Novel methods have been developed and are herein described for utilizing this ECC and in situ X-ray diffraction methods in a dynamic manner for monitoring the structural responses of single crystals to changes in their local chemical environment. These methods provide the opportunity for the determination of changes in unit cell parameters and even complete crystal structures during adsorption, desorption, and exchange processes in MOF materials. The application of these methods to the determination of the dehydration process of a previously reported cobalt-based MOF have revealed surprising structural and dynamics data. Several new intermediate structures have been determined in this process, including one metastable species and several actively transitioning species during the dehydration process. Applying these methods to the ethanol solvation process in the same material again yielded results which were richer in structural information than the previously reported ex situ structures. A computational study of rotational potential energy surfaces in a family of photochromic MOF linkers revealed the important role rotational stereoisomers can play in maintaining light-activated functionality when these linkers are incorporated into next-generation functional MOF materials. Finally, the application of novel photocrystallography techniques were used in conjunction with spectroscopic methods to determine the nature of the anomalous behavior of a photochromic diarylethene single-crystal.

Substitution effect on a hydroxylated chalcone: Conformational, topological and theoretical studies

NASA Astrophysics Data System (ADS)

Custodio, Jean M. F.; Vaz, Wesley F.; de Andrade, Fabiano M.; Camargo, Ademir J.; Oliveira, Guilherme R.; Napolitano, Hamilton B.

2017-05-01

The effect of substituents on two hydroxylated chalcones was studied in this work. The first chalcone, with a dimethylamine group (HY-DAC) and the second, with three methoxy groups (HY-TRI) were synthesized and crystallized from ethanol on centrosymmetric space group P21/c. The geometric parameters and supramolecular arrangement for both structures obtained from single crystal X-ray diffraction data were analyzed. The intermolecular interactions were investigated by Hirshfeld surfaces with their respective 2D plot for quantification of each type of contact. Additionally, the observed interactions were characterized by QTAIM analysis, and DFT calculations were applied for theoretical vibrational spectra, localization and quantification of frontier orbitals and potential electrostatic map. The flatness of both structures was affected by the substituents, which led to different monoclinic crystalline packing. The calculated harmonic vibrational frequencies and homo-lumo gap confirmed the stability of the structures, while intermolecular interactions were confirmed by potential electrostatic map and QTAIM analysis.

Microwave assisted growth of nanorods vanadium dioxide VO2 (R): structural and electrical properties

NASA Astrophysics Data System (ADS)

Derkaoui, I.; Khenfouch, M.; Mothudi, B. M.; Moloi, S. J.; Zorkani, I.; Jorio, A.; Maaza, M.

2018-03-01

Nanostructured metal oxides have attracted a lot of attention recently owning to their unique structural advantages and demonstrated promising chemical and physical properties for various applications. In this study, we report the structural and electrical properties of vanadium dioxide VO2 (R) prepared via a single reaction microwave (SRC) synthesis. Our results are revealing that the components of VO2 (R) films have a rod-like shape with a uniform size distribution. The nanorods with very smooth and flat surfaces have a typical length of up to 2μm and a width of about several nanometers. The structural investigations reveal the high crystallinity of VO2 (R) ensuring good electrical contact and showing a high conductivity as a function of temperature. This synthesis method provides a new simple route to fabricate one-dimensional nanostructured metal oxides which is suitable for a large field of applications especially for smart windows.

Study on the curie transition of P(VDF-TrFE) copolymer

NASA Astrophysics Data System (ADS)

Eka Septiyani Arifin, Devi; Ruan, J. J.

2018-01-01

A systematic study was carried out to decipher the mechanism of Curie transition of piezoelectric crystals of poly(vinylidene fluoride trifluoroethylene) P(VDF-TrFE). The unique polarity of P(VDF-TrFE) crystalline phase below curie transition temperature is attributed to the lattice packing of all-trans molecular chains, which allocates all the substituted fluorine atoms on one side of molecular chains and hydrogen atoms on the other side. Therefore, a net dipole moment is created across the lateral packing of molecular chains. Nevertheless, due to the mutual repulsion among fluorene atoms, this all-trans conformation is not stable, and ready to change above Curie temperature, where thermal kinetic energy is sufficient to cause segmental rotation. As being illustrated by in-situ recorded X-ray diffraction and thermal analysis, the concerned curie transition is deciphered as a one-step process which is involved two process and this is different from conventional one-step solid-solid transitions. Accompanied with this one-step process during heating, the occurrence of lamellar bending is inferred for elucidating the decline of stacking regularity of crystalline lamellae, which reversibly recover during subsequent cooling. However, as the crystalline lamellae of P(VDF-TrFE) are confined in between the stacking of crystalline lamellae of PVDF, lamellar bending is restricted accordingly. As a result, a certain fraction of the piezoelectric crystalline lamellae was found to survive through the Curie transition. Thus, in addition to the suggestion of a one-step process as a new concept for understanding the Curie transition, the relationship between the lamellar stacking and transition of molecular packing is unveiled as well in this research.

Indium local geometry in In-Sb-Te thin films using XANES and DFT calculations

NASA Astrophysics Data System (ADS)

Bilovol, V.; Gil Rebaza, A. V.; Mudarra Navarro, A. M.; Errico, L.; Fontana, M.; Arcondo, B.

2017-12-01

In-Sb-Te when is a thin film presents a huge difference in its electrical resistivity when transform from the amorphous (insulating) to the crystalline (conducting) phase. This property made this system one of the main phase-change materials used in the data storage industry. The change in the electrical conductivity is probably associated to a change in the bonding geometry of some of its constituents. To explore this point, we present in this work an study of the bonding geometry of In atoms in In-Sb-Te films by means of In K-edge X-ray absorption near edge structure (XANES) spectroscopy using synchrotron radiation in both as deposited (amorphous) and crystalline thin films obtained as a result of resistance (R) vs temperature (T) measurements. Comparison of the XANES spectra obtained for ternary amorphous films and binary crystalline reference films suggests that in amorphous films the bonding geometry of In atoms is tetrahedral-like. After the thermal annealing has been carried out the differences in the XANES spectra of the as deposited and the annealed films indicate that the bonding geometry of In atoms changes. Based on X-ray diffraction results and ab initio calculations in the framework of the Density Functional Theory (DFT) we show that the new coordination geometry is associated with a tendency of In atoms towards octahedral-like.

Homoepitaxial growth of non-polar AlN crystals using molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Leathersich, Jeff; Suvarna, Puneet; Tungare, Mihir; Shahedipour-Sandvik, F. (Shadi)

2013-11-01

Homoepitaxial growth of AlN on (11-20) a-plane and (1-100) m-plane under varying deposition temperatures and aluminum to nitrogen flux ratios was carried out using molecular dynamics (MD) simulations with a Tersoff based interatomic potential. The results indicate that much thicker overgrown films are obtained on m-plane as compared to the a-plane, for the same temperature, N:Al flux, and number of precursor atoms. Crystallinity of the depositions improves as the temperature is increased above 1000 K, accompanied with a better stoichiometry due to increased adatom mobility. Improvement in crystal quality with a N:Al ratio greater than 1 is seen because N atoms desorb more easily than Al atoms. Increasing the N:Al ratio too high limits Al adatom mobility as well as causes site blocking for Al atoms and degrades the deposition quality. The optimum value for N:Al flux ratio was found to be between 1.2 and 1.8 for the deposition temperatures tested based on crystallinity and stoichiometry.

Oxidized crystalline (3 × 1)-O surface phases of InAs and InSb studied by high-resolution photoelectron spectroscopy

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

Tuominen, M., E-mail: tmleir@utu.fi, E-mail: pekka.laukkanen@utu.fi; Lång, J.; Dahl, J.

2015-01-05

The pre-oxidized crystalline (3×1)-O structure of InAs(100) has been recently found to significantly improve insulator/InAs junctions for devices, but the atomic structure and formation of this useful oxide layer are not well understood. We report high-resolution photoelectron spectroscopy analysis of (3×1)-O on InAs(100) and InSb(100). The findings reveal that the atomic structure of (3×1)-O consists of In atoms with unexpected negative (between −0.64 and −0.47 eV) and only moderate positive (In{sub 2}O type) core-level shifts; highly oxidized group-V sites; and four different oxygen sites. These fingerprint shifts are compared to those of previously studied oxides of III-V to elucidate oxidation processes.

Formation and characterization of preferred oriented perovskite thin films on single-crystalline substrates

NASA Astrophysics Data System (ADS)

Chen, Lung-Chien; Chen, Cheng-Chiang; Hsiung Chang, Sheng; Lee, Kuan-Lin; Tseng, Zong-Liang; Chen, Sheng-Hui; Kuo, Hao-Chung

2018-06-01

Three single-crystalline (Al2O3, GaN/Al2O3 and InAs) substrates are used to assist the formation of crystallographically preferred oriented CH3NH3PbI3 (MAPbI3) thin films. The estimation of the lattice mismatch at the MAPbI3/substrate interface and water-droplet contact angle experiments indicate that the formation of a preferred oriented MAPbI3 thin film is induced by the single-crystalline substrate and is insensitive to the surface wettibility of the substrate. Moreover, the experimental results suggest that the lattice mismatch at the MAPbI3/single-crystalline semiconductor interface can strongly influence the photovoltaic performance of tandem solar cells.

Ion beam modification of single crystalline BiVO4

NASA Astrophysics Data System (ADS)

Wendler, Elke; Bischoff, Marie; Schmidt, Emanuel; Schrempel, F.; Ellmer, Klaus; Kanis, Michael; van de Krol, Roel

2017-10-01

A single crystalline BiVO4 sample was investigated. Angular resolved Rutherford backscattering spectrometry (arRBS) was performed as a function of two orthogonal angles perpendicular to the surface. The crystal planes appearing in the angular charts are compared with the crystal structure of monoclinic BiVO4. By this comparison the crystal axis being almost normal to the surface was identified to be 〈0 0 1〉. These measurements support the control of orientation and quality of the grown BiVO4 crystal. Additionally it is found that during prolonged analysis the He ions produce a considerable amount of damage. As the nuclear energy loss of the He ions is negligibly low within the corresponding depth region, the damage is mainly caused by the electronic energy loss of the ions. For studying radiation resistance and damage formation, the BiVO4 single crystal was implanted with 200 keV Ar ions. The damage production in the Bi sublattice was analysed by RBS applying 1.8 MeV He ions in channelling configuration. The damage profiles determined from the channelling RBS spectra can be well represented by the electronic energy loss of the implanted Ar ions. From this it is concluded that, in agreement with the finding mentioned above, this energy mainly triggers damage formation in ion irradiated BiVO4. The energy for producing one displaced Bi atom as seen by RBS decreases with increasing damage concentration and varies between 33 and 3.4 eV.

Complex Pattern Formation from Current-Driven Dynamics of Single-Layer Homoepitaxial Islands on Crystalline Conducting Substrates

NASA Astrophysics Data System (ADS)

Kumar, Ashish; Dasgupta, Dwaipayan; Maroudas, Dimitrios

2017-07-01

We report a systematic study of complex pattern formation resulting from the driven dynamics of single-layer homoepitaxial islands on surfaces of face-centered-cubic (fcc) crystalline conducting substrates under the action of an externally applied electric field. The analysis is based on an experimentally validated nonlinear model of mass transport via island edge atomic diffusion, which also accounts for edge diffusional anisotropy. We analyze the morphological stability and simulate the field-driven evolution of rounded islands for an electric field oriented along the fast edge diffusion direction. For larger-than-critical island sizes on {110 } and {100 } fcc substrates, we show that multiple necking instabilities generate complex island patterns, including not-simply-connected void-containing islands mediated by sequences of breakup and coalescence events and distributed symmetrically with respect to the electric field direction. We analyze the dependence of the formed patterns on the original island size and on the duration of application of the external field. Starting from a single large rounded island, we characterize the evolution of the number of daughter islands and their average size and uniformity. The evolution of the average island size follows a universal power-law scaling relation, and the evolution of the total edge length of the islands in the complex pattern follows Kolmogorov-Johnson-Mehl-Avrami kinetics. Our study makes a strong case for the use of electric fields, as precisely controlled macroscopic forcing, toward surface patterning involving complex nanoscale features.

XaNSoNS: GPU-accelerated simulator of diffraction patterns of nanoparticles

NASA Astrophysics Data System (ADS)

Neverov, V. S.

XaNSoNS is an open source software with GPU support, which simulates X-ray and neutron 1D (or 2D) diffraction patterns and pair-distribution functions (PDF) for amorphous or crystalline nanoparticles (up to ∼107 atoms) of heterogeneous structural content. Among the multiple parameters of the structure the user may specify atomic displacements, site occupancies, molecular displacements and molecular rotations. The software uses general equations nonspecific to crystalline structures to calculate the scattering intensity. It supports four major standards of parallel computing: MPI, OpenMP, Nvidia CUDA and OpenCL, enabling it to run on various architectures, from CPU-based HPCs to consumer-level GPUs.

Alloy with metallic glass and quasi-crystalline properties

DOEpatents

Xing, Li-Qian; Hufnagel, Todd C.; Ramesh, Kaliat T.

2004-02-17

An alloy is described that is capable of forming a metallic glass at moderate cooling rates and exhibits large plastic flow at ambient temperature. Preferably, the alloy has a composition of (Zr, Hf).sub.a Ta.sub.b Ti.sub.c Cu.sub.d Ni.sub.e Al.sub.f, where the composition ranges (in atomic percent) are 45.ltoreq.a.ltoreq.70, 3.ltoreq.b.ltoreq.7.5, 0.ltoreq.c.ltoreq.4, 3.ltoreq.b+c.ltoreq.10, 10.ltoreq.d.ltoreq.30, 0.ltoreq.e.ltoreq.20, 10.ltoreq.d+e.ltoreq.35, and 5.ltoreq.f.ltoreq.15. The alloy may be cast into a bulk solid with disordered atomic-scale structure, i.e., a metallic glass, by a variety of techniques including copper mold die casting and planar flow casting. The as-cast amorphous solid has good ductility while retaining all of the characteristic features of known metallic glasses, including a distinct glass transition, a supercooled liquid region, and an absence of long-range atomic order. The alloy may be used to form a composite structure including quasi-crystals embedded in an amorphous matrix. Such a composite quasi-crystalline structure has much higher mechanical strength than a crystalline structure.

A general representation scheme for crystalline solids based on Voronoi-tessellation real feature values and atomic property data

PubMed Central

Jalem, Randy; Nakayama, Masanobu; Noda, Yusuke; Le, Tam; Takeuchi, Ichiro; Tateyama, Yoshitaka; Yamazaki, Hisatsugu

2018-01-01

Abstract Increasing attention has been paid to materials informatics approaches that promise efficient and fast discovery and optimization of functional inorganic materials. Technical breakthrough is urgently requested to advance this field and efforts have been made in the development of materials descriptors to encode or represent characteristics of crystalline solids, such as chemical composition, crystal structure, electronic structure, etc. We propose a general representation scheme for crystalline solids that lifts restrictions on atom ordering, cell periodicity, and system cell size based on structural descriptors of directly binned Voronoi-tessellation real feature values and atomic/chemical descriptors based on the electronegativity of elements in the crystal. Comparison was made vs. radial distribution function (RDF) feature vector, in terms of predictive accuracy on density functional theory (DFT) material properties: cohesive energy (CE), density (d), electronic band gap (BG), and decomposition energy (Ed). It was confirmed that the proposed feature vector from Voronoi real value binning generally outperforms the RDF-based one for the prediction of aforementioned properties. Together with electronegativity-based features, Voronoi-tessellation features from a given crystal structure that are derived from second-nearest neighbor information contribute significantly towards prediction. PMID:29707064

A general representation scheme for crystalline solids based on Voronoi-tessellation real feature values and atomic property data.

PubMed

Jalem, Randy; Nakayama, Masanobu; Noda, Yusuke; Le, Tam; Takeuchi, Ichiro; Tateyama, Yoshitaka; Yamazaki, Hisatsugu

2018-01-01

Increasing attention has been paid to materials informatics approaches that promise efficient and fast discovery and optimization of functional inorganic materials. Technical breakthrough is urgently requested to advance this field and efforts have been made in the development of materials descriptors to encode or represent characteristics of crystalline solids, such as chemical composition, crystal structure, electronic structure, etc. We propose a general representation scheme for crystalline solids that lifts restrictions on atom ordering, cell periodicity, and system cell size based on structural descriptors of directly binned Voronoi-tessellation real feature values and atomic/chemical descriptors based on the electronegativity of elements in the crystal. Comparison was made vs. radial distribution function (RDF) feature vector, in terms of predictive accuracy on density functional theory (DFT) material properties: cohesive energy (CE), density ( d ), electronic band gap (BG), and decomposition energy (Ed). It was confirmed that the proposed feature vector from Voronoi real value binning generally outperforms the RDF-based one for the prediction of aforementioned properties. Together with electronegativity-based features, Voronoi-tessellation features from a given crystal structure that are derived from second-nearest neighbor information contribute significantly towards prediction.

Generic process for preparing a crystalline oxide upon a group IV semiconductor substrate

DOEpatents

McKee, Rodney A.; Walker, Frederick J.; Chisholm, Matthew F.

2000-01-01

A process for growing a crystalline oxide epitaxially upon the surface of a Group IV semiconductor, as well as a structure constructed by the process, is described. The semiconductor can be germanium or silicon, and the crystalline oxide can generally be represented by the formula (AO).sub.n (A'BO.sub.3).sub.m in which "n" and "m" are non-negative integer repeats of planes of the alkaline earth oxides or the alkaline earth-containing perovskite oxides. With atomic level control of interfacial thermodynamics in a multicomponent semiconductor/oxide system, a highly perfect interface between a semiconductor and a crystalline oxide can be obtained.

Crater function moments: Role of implanted noble gas atoms

NASA Astrophysics Data System (ADS)

Hobler, Gerhard; Maciążek, Dawid; Postawa, Zbigniew

2018-04-01

Spontaneous pattern formation by energetic ion beams is usually explained in terms of surface-curvature dependent sputtering and atom redistribution in the target. Recently, the effect of ion implantation on surface stability has been studied for nonvolatile ion species, but for the case of noble gas ion beams it has always been assumed that the implanted atoms can be neglected. In this work, we show by molecular dynamics (MD) and Monte Carlo (MC) simulations that this assumption is not valid in a wide range of implant conditions. Sequential-impact MD simulations are performed for 1-keV Ar, 2-keV Kr, and 2-keV Xe bombardments of Si, starting with a pure single-crystalline Si target and running impacts until sputtering equilibrium has been reached. The simulations demonstrate the importance of the implanted ions for crater-function estimates. The atomic volumes of Ar, Kr, and Xe in Si are found to be a factor of two larger than in the solid state. To extend the study to a wider range of energies, MC simulations are performed. We find that the role of the implanted ions increases with the ion energy although the increase is attenuated for the heavier ions. The analysis uses the crater function formalism specialized to the case of sputtering equilibrium.

The new barium zinc mercurides Ba3ZnHg10 and BaZn0.6Hg3.4 - Synthesis, crystal and electronic structure

NASA Astrophysics Data System (ADS)

Schwarz, Michael; Wendorff, Marco; Röhr, Caroline

2012-12-01

The title compounds Ba3ZnHg10 and BaZn0.6Hg3.4 were synthesized from stoichiometric ratios of the elements in Ta crucibles. Their crystal structures, which both represent new structure types, have been determined using single crystal X-ray data. The structure of Ba3ZnHg10 (orthorhombic, oP28, space group Pmmn, a=701.2(3), b=1706.9(8), c=627.3(3)pm, Z=2, R1=0.0657) contains folded 44 Hg nets, where the meshes form the bases of flat rectangular pyramids resembling the structure of BaAl4. The flat pyramids are connected via Hg-Zn/Hg bonds, leaving large channels at the folds, in which Ba(1) and Hg(2) atoms alternate. Whereas the remaining Hg/Zn atoms form a covalent 3D network of three- to five-bonded atoms with short M-M distances (273-301 pm; CN 9-11), the Hg(2) atoms in the channels adopt a comparatively large coordination number of 12 and increased distances (317-348 pm) to their Zn/Hg neighbours. In the structure of BaZn0.6Hg3.4 (cubic, cI320, space group I4bar3d, a=2025.50(7) pm, Z=64, R1=0.0440), with a chemical composition not much different from that of Ba3ZnHg10, the Zn/Hg atoms of the mixed positions M(1/2) are arranged in an slightly distorted primitive cubic lattice with a 4×4×4 subcell relation to the unit cell. The 24 of the originating 64 cubes contain planar cis tetramers Hg(5,6)4 with Hg in a nearly trigonal planar or tetrahedral coordination. In another 24 of the small cubes, two opposing faces are decorated by Hg(3,4)2 dumbbells, two by Ba(2) atoms respectively. The third type of small cubes are centered by Ba(1) atoms only. The complex 3D polyanionic Hg/Zn network thus formed is compared with the Hg partial structure in Rb3Hg20 applying a group-subgroup relation. Despite their different overall structures, the connectivity of the negatively charged Hg atoms, the rather metallic Zn bonding characteristic (as obtained from FP-LAPW band structure calculations) and the coordination number of 16 for all Ba cations relate the two title compounds.

Machine Learning of ABO3 Crystalline Compounds

NASA Astrophysics Data System (ADS)

Gubernatis, J. E.; Balachandran, P. V.; Lookman, T.

We apply two advanced machine learning methods to a database of experimentally known ABO3 materials to predict the existence of possible new perovskite materials and possible new cubic perovskites. Constructing a list of 625 possible new materials from charge conserving combinations of A and B atoms in known stable ABO3 materials, we predict about 440 new perovskites. These new perovskites are predicted most likely to occur when the A and B atoms are a lanthanide or actinide, when the A atom is a alkali, alkali earth, or late transition metal, and a when the B atom is a p-block atom. These results are in basic agreement with the recent materials discovery by substitution analysis of Hautier et al. who data-mined the entire ICSD data base to develop the probability that in any crystal structure atom X could be substituted for by atom Y. The results of our analysis has several points of disagreement with a recent high throughput DFT study of ABO3 crystalline compounds by Emery et al. who predict few, if any, new perovskites whose A and B atoms are both a lanthanide. They also predict far more new cubic perovskites than we do: We predict few, if any, with a high degree of probability. This work was supported by the LDRD DR program of the Los Alamos National Laboratory.

125Te NMR and Seebeck Effect in Bi 2Te 3 Synthesized from Stoichiometric and Te-Rich Melts

DOE PAGES

Levin, E. M.; Iowa State Univ., Ames, IA; Riedemann, T. M.; ...

2016-10-14

Bi 2Te 3 is a well-known thermoelectric material and, as a new form of quantum matter, a topological insulator. Variation of local chemical composition in Bi2Te3 results in formation of several types of atomic defects, including Bi and Te vacancies and Bi and Te antisite defects; these defects can strongly affect material functionality via generation of free electrons and/or holes. Nonuniform distribution of atomic defects produces electronic inhomogeneity, which can be detected by 125Te nuclear magnetic resonance (NMR). Here we report on 125Te NMR and Seebeck effect (heat to electrical energy conversion) for two single crystalline samples: (#1) grown frommore » stoichiometric composition by Bridgman technique and (#2) grown out of Te-rich, high temperature flux. The Seebeck coefficients of these samples show p- and n-type conductivity, respectively, arising from different atomic defects. 125Te NMR spectra and spin–lattice relaxation measurements demonstrate that both Bi 2Te 3 samples are electronically inhomogeneous at the atomic scale, which can be attributed to a different Te environment due to spatial variation of the Bi/Te ratio and formation of atomic defects. In conclusion, correlations between 125Te NMR spectra, spin–lattice relaxation times, the Seebeck coefficients, carrier concentrations, and atomic defects are discussed. Our data demonstrate that 125Te NMR is an effective probe to study antisite defects in Bi 2Te 3.« less

125Te NMR and Seebeck Effect in Bi 2Te 3 Synthesized from Stoichiometric and Te-Rich Melts

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

Levin, E. M.; Iowa State Univ., Ames, IA; Riedemann, T. M.

Bi 2Te 3 is a well-known thermoelectric material and, as a new form of quantum matter, a topological insulator. Variation of local chemical composition in Bi2Te3 results in formation of several types of atomic defects, including Bi and Te vacancies and Bi and Te antisite defects; these defects can strongly affect material functionality via generation of free electrons and/or holes. Nonuniform distribution of atomic defects produces electronic inhomogeneity, which can be detected by 125Te nuclear magnetic resonance (NMR). Here we report on 125Te NMR and Seebeck effect (heat to electrical energy conversion) for two single crystalline samples: (#1) grown frommore » stoichiometric composition by Bridgman technique and (#2) grown out of Te-rich, high temperature flux. The Seebeck coefficients of these samples show p- and n-type conductivity, respectively, arising from different atomic defects. 125Te NMR spectra and spin–lattice relaxation measurements demonstrate that both Bi 2Te 3 samples are electronically inhomogeneous at the atomic scale, which can be attributed to a different Te environment due to spatial variation of the Bi/Te ratio and formation of atomic defects. In conclusion, correlations between 125Te NMR spectra, spin–lattice relaxation times, the Seebeck coefficients, carrier concentrations, and atomic defects are discussed. Our data demonstrate that 125Te NMR is an effective probe to study antisite defects in Bi 2Te 3.« less

DRIFT POTENTIAL OF TILTED SHIELDED ROTARY ATOMISERS BASED ON WIND TUNNEL MEASUREMENTS.

PubMed

Salah, S Ouled Taleb; Massinon, M; De Cock, N; Schiffers, B; Lebeau, F

2015-01-01

Crop protection is mainly achieved by applying Plant Protection Products (PPP) using hydraulic nozzles, which rely on pressure, to produce a wide droplet size distribution. Because of always increased concerns about drift reduction, a wider range of low drift nozzles, such as air induction nozzles, was adopted in order to reduce the finest part of the spray. While successful for some treatments, the efficiency of coarser sprays is dramatically reduced on small and superhydrophobic target, i.e. at early stage weed control. This may be related to the increased proportion of big bouncing and splashing droplets. On the other hand, Controlled Droplet Application (CDA), using shielded rotary atomizers, stands for an improved control of droplets diameters and trajectories compared to hydraulic nozzles. Unfortunately, these atomizers, because of their horizontal droplet release, are widely recognized to produce more drift than hydraulic nozzles. The present contribution investigates whether the setting of a rotary atomizer 60 degrees forward tilted can reduce drift to acceptable levels in comparison with vertical and 60 degrees forward tilted standard and low drift flat fan nozzles for the same flow rate. In a wind tunnel, the drift potential of a medium spray produced by a tilted shielded rotary atomizer Micromax 120 was benchmarked with that of a flat fan nozzle XR11002 fine spray and that of an anti-drift nozzle Hardi Injet 015 medium spray. Operating parameters were set to apply 0.56 l/min for every spray generator. Vertical drift profiles were measured 2.0 m downward from nozzle axis for a 2 m.s(-1) wind speed. The tilted hydraulic nozzles resulted in a significant drift increase while droplets trajectories are affected by the decrease of the droplet initial vertical speed. Droplets emitted by the shielded rotary atomizer drift due to low entrained air and turbulence. A significant reduction of the cumulative drift was achieved by the rotary atomizer in comparison with flat fan nozzle while still being higher than the anti-drift nozzle. Unfortunately, the drift potential index (DIX) revealed that the cumulative drift reduction may not results in actual drift decrease because of higher drift at higher sampling locations. As a result, the DIX of the shielded rotary atomizer was similar to the standard flat-fan nozzle while the anti-drift nozzle reduced drastically drift as intended. Therefore, the 60 degrees tilted rotary atomizer failed to reach low drift levels as expected despite the reduced span.

2. VIEW IN ROOM 111, ATOMIC ABSORPTION BERYLLIUM ANALYSIS LABORATORY. ...

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

2. VIEW IN ROOM 111, ATOMIC ABSORPTION BERYLLIUM ANALYSIS LABORATORY. AIR FILTERS AND SWIPES ARE DISSOLVED WITH ACIDS AND THE REMAINING RESIDUES ARE SUSPENDED IN NITRIC ACID SOLUTION. THE SOLUTION IS PROCESSED THROUGH THE ATOMIC ABSORPTION SPECTROPHOTOMETER TO DETECT THE PRESENCE AND LEVELS OF BERYLLIUM. - Rocky Flats Plant, Health Physics Laboratory, On Central Avenue between Third & Fourth Streets, Golden, Jefferson County, CO

Optothermal response of a single silicon nanotip

NASA Astrophysics Data System (ADS)

Vella, A.; Shinde, D.; Houard, J.; Silaeva, E.; Arnoldi, L.; Blum, I.; Rigutti, L.; Pertreux, E.; Maioli, P.; Crut, A.; Del Fatti, N.

2018-02-01

The optical properties and thermal dynamics of conical single silicon nanotips are experimentally and theoretically investigated. The spectral and spatial dependencies of their optical extinction are quantitatively measured by spatial modulation spectroscopy (SMS). A nonuniform optical extinction along the tip axis and an enhanced near-infrared absorption, as compared to bulk crystalline silicon, are evidenced. This information is a key input for computing the thermal response of single silicon nanotips under ultrafast laser illumination, which is investigated by laser assisted atom probe tomography (La-APT) used as a highly sensitive temperature probe. A combination of these two experimental techniques and comparison with modeling also permits us to elucidate the impact of thermal effects on the laser assisted field evaporation process. Extension of this coupled approach opens up future perspectives for the quantitative study of the optical and thermal properties of a wide class of individual nano-objects, in particular elongated ones such as nanotubes, nanowires, and nanocones, which constitute promising nanosources for electron and/or ion emission.

Hydrothermal synthesis of zinc(II)-phosphonate coordination polymers with different dimensionality (0D, 2D, 3D) and dimensionality change in the solid phase (0D→3D) induced by temperature

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

Fernández-Zapico, Eva; Montejo-Bernardo, Jose; Fernández-González, Alfonso

2015-05-15

Three new zinc(II) coordination polymers, [Zn(HO{sub 3}PCH{sub 2}CH{sub 2}COO)(C{sub 12}H{sub 8}N{sub 2})(H{sub 2}O)] (1), [Zn{sub 3}(O{sub 3}PCH{sub 2}CH{sub 2}COO){sub 2}(C{sub 12}H{sub 8}N{sub 2})](H{sub 2}O){sub 3.40} (2) and [Zn{sub 5}(HO{sub 3}PCH{sub 2}CH{sub 2}COO){sub 2}(O{sub 3}PCH{sub 2}CH{sub 2}COO){sub 2}(C{sub 12}H{sub 8}N{sub 2}){sub 4}](H{sub 2}O){sub 0.32} (3), with different structural dimensionality (0D, 2D and 3D, respectively) have been prepared by hydrothermal synthesis, and their structures were determined by single-crystal X-ray diffraction. Compound 1 crystallizes in the monoclinic system (P2{sub 1}/c) forming discrete dimeric units bonded through H-bonds, while compounds 2 and 3 crystallize in the triclinic (P−1) and the monoclinic (C2/c) systems, respectively.more » Compound 3, showing three different coordination numbers (4, 5 and 6) for the zinc atoms, has also been obtained by thermal treatment of 1 (probed by high-temperature XRPD experiments). The crystalline features of these compounds, related to the coordination environments for the zinc atoms in each structure, provoke the increase of the relative fluorescence for 2 and 3, compared to the free phenanthroline. Thermal analysis (TG and DSC) and XPS studies have been also carried out for all compounds. - Graphical abstract: Three new coordination compounds of zinc with 2-carboxyethylphosphonic acid (H{sub 2}PPA) and phenanthroline have been obtained by hydrothermal synthesis. The crystalline structure depends on the different coordination environments of the zinc atoms (see two comparative Zn{sub 6}-moieties). The influence of the different coordination modes of H{sub 2}PPA with the central atom in all structures have been studied, being found new coordination modes for this ligand. Several compounds show a significant increase in relative fluorescence with respect to the free phenanthroline. - Highlights: • Compounds have been obtained modifying the reaction time and the rate of reagents. • Dimensionality and crystalline structure is a function of the zinc environments. • New coordination modes for 2-carboxyethylphosphonic acid are reported. • 3D-compound presents three different coordination environments for the zinc atoms. • Fluorescence properties are related to the structural dimensionality.« less

Low-cost fabrication and direct bond installation of flat, single-curvature and compound-curvature ablative heat shield panels

NASA Technical Reports Server (NTRS)

Norwood, L. B.

1972-01-01

Procedures for low cost fabrication and direct bond installation of flat, single curved, and compound curvature ablative heat shields on a DC-3 aircraft are discussed. The panel sizes and attachment locations are identified. In addition to the bonding of the four contoured panels, two flat panels were bonded to the nearly flat, lower surface of the center wing section. The detailed requirements and objectives of the investigation are described.

Structure of α, ω-bis-(pentane-2,4-dione-3-ylmethylsulfanyl)alkanes and even/odd crystallization effects

NASA Astrophysics Data System (ADS)

Khalilov, Leonard M.; Tulyabaev, Arthur R.; Mescheryakova, Ekaterina S.; Akhmadiev, Nail S.; Timirov, Yulai I.; Skaldin, Oleg A.; Akhmetova, Vnira R.

2015-09-01

The relationships between structural features and crystallization of the С1-С6 α,ω-bis-(pentane-2,4-dione-3-ylmethylsulfanyl)alkanes are considered. It was shown that the conjugated enol bis-pentadiones which form pseudo six-membered rings and stabilized by intramolecular hydrogen bonds favor the crystallization. Using a polarized optical technique, it has been found that crystallization rate of the melts of crystalline compounds decreases with elongation of the aliphatic chain between sulfur atoms. It is assumed that one of the main factors that contributes to probability to form single crystals is a small twist angle between two pseudo six-membered rings.

Shell-isolated nanoparticle-enhanced Raman spectroscopy study of the adsorption behaviour of DNA bases on Au(111) electrode surfaces.

PubMed

Wen, Bao-Ying; Jin, Xi; Li, Yue; Wang, Ya-Hao; Li, Chao-Yu; Liang, Miao-Miao; Panneerselvam, Rajapandiyan; Xu, Qing-Chi; Wu, De-Yin; Yang, Zhi-Lin; Li, Jian-Feng; Tian, Zhong-Qun

2016-06-21

For the first time, we used the electrochemical shell-isolated nanoparticle-enhanced Raman spectroscopy (EC-SHINERS) technique to in situ characterize the adsorption behaviour of four DNA bases (adenine, guanine, thymine, and cytosine) on atomically flat Au(111) electrode surfaces. The spectroscopic results of the various molecules reveal similar features, such as the adsorption-induced reconstruction of the Au(111) surface and the drastic Raman intensity reduction of the ring breathing modes after the lifting reconstruction. As a preliminary study of the photo-induced charge transfer (PICT) mechanism, the in situ spectroscopic results obtained on single crystal surfaces are excellently illustrated with electrochemical data.

Hybrid emitter all back contact solar cell

DOEpatents

Loscutoff, Paul; Rim, Seung

2016-04-12

An all back contact solar cell has a hybrid emitter design. The solar cell has a thin dielectric layer formed on a backside surface of a single crystalline silicon substrate. One emitter of the solar cell is made of doped polycrystalline silicon that is formed on the thin dielectric layer. The other emitter of the solar cell is formed in the single crystalline silicon substrate and is made of doped single crystalline silicon. The solar cell includes contact holes that allow metal contacts to connect to corresponding emitters.

Quantitative experimental determination of the solid solution hardening potential of rhenium, tungsten and molybdenum in single-crystal nickel-based superalloys

DOE PAGES

Fleischmann, Ernst; Miller, Michael K.; Affeldt, Ernst; ...

2015-01-31

Here, the solid-solution hardening potential of the refractory elements rhenium, tungsten and molybdenum in the matrix of single-crystal nickel-based superalloys was experimentally quantified. Single-phase alloys with the composition of the nickel solid-solution matrix of superalloys were cast as single crystals, and tested in creep at 980 °C and 30–75 MPa. The use of single-phase single-crystalline material ensures very clean data because no grain boundary or particle strengthening effects interfere with the solid-solution hardening. This makes it possible to quantify the amount of rhenium, tungsten and molybdenum necessary to reduce the creep rate by a factor of 10. Rhenium is moremore » than two times more effective for matrix strengthening than either tungsten or molybdenum. The existence of rhenium clusters as a possible reason for the strong strengthening effect is excluded as a result of atom probe tomography measurements. If the partitioning coefficient of rhenium, tungsten and molybdenum between the γ matrix and the γ' precipitates is taken into account, the effectiveness of the alloying elements in two-phase superalloys can be calculated and the rhenium effect can be explained.« less

Effects of chemical states of carbon on deuterium retention in carbon-containing materials

NASA Astrophysics Data System (ADS)

Oyaidzu, Makoto; Kimura, Hiromi; Nakahata, Toshihiko; Nishikawa, Yusuke; Tokitani, Masayuki; Oya, Yasuhisa; Iwakiri, Hirotomo; Yoshida, Naoaki; Okuno, Kenji

2007-08-01

Deuterium retention behavior in highly oriented pyrolytic graphite (HOPG), poly-crystalline diamond, poly-crystalline SiC, sintered WC, and converted B 4C were investigated to reveal tritium behavior in re-deposition and co-deposition layers. Such layers would contain carbon, when the first wall and/or divertor were made of graphite or carbon-containing materials. Furthermore, the employment of other materials such as tungsten, and first wall conditioning such as boronization would complicate the layers. No different deuterium trapping sites due to carbon from those in HOPG were found in all the samples, where two deuterium trapping processes were observed: hot atom chemical trapping of energetic deuterium by a dangling bond of carbon and thermochemical trapping of thermalized deuterium in a constituent atom vacancy surrounded by carbons. Additionally, the latter reaction could be easily counteracted by or competed with the other deuterium trapping reactions by constituent atoms.

Formation of Micro- and Nanostructures on the Nanotitanium Surface by Chemical Etching and Deposition of Titania Films by Atomic Layer Deposition (ALD)

PubMed Central

Nazarov, Denis V.; Zemtsova, Elena G.; Valiev, Ruslan Z.; Smirnov, Vladimir M.

2015-01-01

In this study, an integrated approach was used for the preparation of a nanotitanium-based bioactive material. The integrated approach included three methods: severe plastic deformation (SPD), chemical etching and atomic layer deposition (ALD). For the first time, it was experimentally shown that the nature of the etching medium (acidic or basic Piranha solutions) and the etching time have a significant qualitative impact on the nanotitanium surface structure both at the nano- and microscale. The etched samples were coated with crystalline biocompatible TiO2 films with a thickness of 20 nm by Atomic Layer Deposition (ALD). Comparative study of the adhesive and spreading properties of human osteoblasts MG-63 has demonstrated that presence of nano- and microscale structures and crystalline titanium oxide on the surface of nanotitanium improve bioactive properties of the material. PMID:28793716

Cellular automata modeling depicts degradation of cellulosic material by a cellulase system with single-molecule resolution.

PubMed

Eibinger, Manuel; Zahel, Thomas; Ganner, Thomas; Plank, Harald; Nidetzky, Bernd

2016-01-01

Enzymatic hydrolysis of cellulose involves the spatiotemporally correlated action of distinct polysaccharide chain cleaving activities confined to the surface of an insoluble substrate. Because cellulases differ in preference for attacking crystalline compared to amorphous cellulose, the spatial distribution of structural order across the cellulose surface imposes additional constraints on the dynamic interplay between the enzymes. Reconstruction of total system behavior from single-molecule activity parameters is a longstanding key goal in the field. We have developed a stochastic, cellular automata-based modeling approach to describe degradation of cellulosic material by a cellulase system at single-molecule resolution. Substrate morphology was modeled to represent the amorphous and crystalline phases as well as the different spatial orientations of the polysaccharide chains. The enzyme system model consisted of an internally chain-cleaving endoglucanase (EG) as well as two processively acting, reducing and non-reducing chain end-cleaving cellobiohydrolases (CBHs). Substrate preference (amorphous: EG, CBH II; crystalline: CBH I) and characteristic frequencies for chain cleavage, processive movement, and dissociation were assigned from biochemical data. Once adsorbed, enzymes were allowed to reach surface-exposed substrate sites through "random-walk" lateral diffusion or processive motion. Simulations revealed that slow dissociation of processive enzymes at obstacles obstructing further movement resulted in local jamming of the cellulases, with consequent delay in the degradation of the surface area affected. Exploiting validation against evidence from atomic force microscopy imaging as a unique opportunity opened up by the modeling approach, we show that spatiotemporal characteristics of cellulose surface degradation by the system of synergizing cellulases were reproduced quantitatively at the nanometer resolution of the experimental data. This in turn gave useful prediction of the soluble sugar release rate. Salient dynamic features of cellulose surface degradation by different cellulases acting in synergy were reproduced in simulations in good agreement with evidence from high-resolution visualization experiments. Due to the single-molecule resolution of the modeling approach, the utility of the presented model lies not only in predicting system behavior but also in elucidating inherently complex (e.g., stochastic) phenomena involved in enzymatic cellulose degradation. Thus, it creates synergy with experiment to advance the mechanistic understanding for improved application.

Robust procedure for creating and characterizing the atomic structure of scanning tunneling microscope tips.

PubMed

Tewari, Sumit; Bastiaans, Koen M; Allan, Milan P; van Ruitenbeek, Jan M

2017-01-01

Scanning tunneling microscopes (STM) are used extensively for studying and manipulating matter at the atomic scale. In spite of the critical role of the STM tip, procedures for controlling the atomic-scale shape of STM tips have not been rigorously justified. Here, we present a method for preparing tips in situ while ensuring the crystalline structure and a reproducibly prepared tip structure up to the second atomic layer. We demonstrate a controlled evolution of such tips starting from undefined tip shapes.

Single crystal synthesis and magnetism of the Ba Ln 2O 4 family ( Ln = lanthanide)

DOE PAGES

Besara, Tiglet; Lundberg, Matthew S.; Sun, Jifeng; ...

2014-05-27

The series of compounds in the Ba Ln 2O 4 family (Ln = La–Lu, Y) has been synthesized for the first time in single crystalline form, using a molten metal flux. The series crystallizes in the CaV 2O 4 structure type with primitive orthorhombic symmetry (space group Pnma, #62), and a complete structural study of atomic positions, bonds, angles, and distortions across the lanthanide series is presented. With the exception of the Y, La, Eu, and Lu members, magnetic susceptibility measurements were performed between 2 K and 300 K. BaCe 2O 4 and BaYb 2O 4 display large crystal fieldsmore » effects and suppression of magnetic ordering. As a result, all compounds show signs of magnetic frustration due to the trigonal arrangements of the trivalent lanthanide cations in the structure.« less

Heterogeneous silicon mesostructures for lipid-supported bioelectric interfaces

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

Jiang, Yuanwen; Carvalho-de-Souza, João L.; Wong, Raymond C. S.

Silicon-based materials have widespread application as biophysical tools and biomedical devices. Here we introduce a biocompatible and degradable mesostructured form of silicon with multi-scale structural and chemical heterogeneities. The material was synthesized using mesoporous silica as a template through a chemical vapour deposition process. It has an amorphous atomic structure, an ordered nanowire-based framework and random submicrometre voids, and shows an average Young’s modulus that is 2–3 orders of magnitude smaller than that of single-crystalline silicon. In addition, we used the heterogeneous silicon mesostructures to design a lipid-bilayer-supported bioelectric interface that is remotely controlled and temporally transient, and that permitsmore » non-genetic and subcellular optical modulation of the electrophysiology dynamics in single dorsal root ganglia neurons. Our findings suggest that the biomimetic expansion of silicon into heterogeneous and deformable forms can open up opportunities in extracellular biomaterial or bioelectric systems.« less

Heterogeneous silicon mesostructures for lipid-supported bioelectric interfaces

PubMed Central

Jiang, Yuanwen; Carvalho-de-Souza, João L.; Wong, Raymond C. S.; Luo, Zhiqiang; Isheim, Dieter; Zuo, Xiaobing; Nicholls, Alan W.; Jung, Il Woong; Yue, Jiping; Liu, Di-Jia; Wang, Yucai; De Andrade, Vincent; Xiao, Xianghui; Navrazhnykh, Luizetta; Weiss, Dara E.; Wu, Xiaoyang; Seidman, David N.; Bezanilla, Francisco; Tian, Bozhi

2017-01-01

Silicon-based materials have widespread application as biophysical tools and biomedical devices. Here we introduce a biocompatible and degradable mesostructured form of silicon with multiscale structural and chemical heterogeneities. The material was synthesized using mesoporous silica as a template through a chemical-vapor-deposition process. It has an amorphous atomic structure, an ordered nanowire-based framework, and random submicrometre voids, and shows an average Young’s modulus that is 2–3 orders of magnitude smaller than that of single crystalline silicon. In addition, we used the heterogeneous silicon mesostructures to design a lipid-bilayer-supported bioelectric interface that is remotely controlled and temporally transient, and that permits non-genetic and subcellular optical modulation of the electrophysiology dynamics in single dorsal root ganglia neurons. Our findings suggest that the biomimetic expansion of silicon into heterogeneous and deformable forms can open up opportunities in extracellular biomaterial or bioelectric systems. PMID:27348576

Tuning membrane protein mobility by confinement into nanodomains

NASA Astrophysics Data System (ADS)

Karner, Andreas; Nimmervoll, Benedikt; Plochberger, Birgit; Klotzsch, Enrico; Horner, Andreas; Knyazev, Denis G.; Kuttner, Roland; Winkler, Klemens; Winter, Lukas; Siligan, Christine; Ollinger, Nicole; Pohl, Peter; Preiner, Johannes

2017-03-01

High-speed atomic force microscopy (HS-AFM) can be used to visualize function-related conformational changes of single soluble proteins. Similar studies of single membrane proteins are, however, hampered by a lack of suitable flat, non-interacting membrane supports and by high protein mobility. Here we show that streptavidin crystals grown on mica-supported lipid bilayers can be used as porous supports for membranes containing biotinylated lipids. Using SecYEG (protein translocation channel) and GlpF (aquaglyceroporin), we demonstrate that the platform can be used to tune the lateral mobility of transmembrane proteins to any value within the dynamic range accessible to HS-AFM imaging through glutaraldehyde-cross-linking of the streptavidin. This allows HS-AFM to study the conformation or docking of spatially confined proteins, which we illustrate by imaging GlpF at sub-molecular resolution and by observing the motor protein SecA binding to SecYEG.

Effects of B{sub 18}H{sub x}{sup +} and B{sub 18}H{sub x} dimer ion implantations on crystallinity and retained B dose in silicon

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

Kawasaki, Yoji; Shibahara, Kentaro; Research Institute for Nanodevice and Bio Systems, Hiroshima University, 1-4-2 Kagamiyama, Higashihiroshima, Hiroshima 739-8527

2012-01-15

The effects of B{sub 18}H{sub x}{sup +} and B{sub 18}H{sub x} dimer ion (B{sub 36}H{sub y}{sup +}) implantations on Si crystallinity and the retained B dose in Si were investigated using B{sub 18}H{sub x} bombardment and compared with the effects of B{sup +} implantation. Crystallinity was estimated for the implantation dose using molecular dynamic simulations (MDSs) and was quantified using the optical thickness obtained from spectroscopic ellipsometry. The authors focused on the crystallinity at a low B dose and compared the amorphized zones predicted by MDS for B{sub 18}H{sub x}{sup +} implantation with those measured using transmission electron microscopy; themore » predicted and measured results were in reasonable agreement. The authors then used their understanding of B{sub 18}H{sub x} bombardment to discuss the process for the generation of larger amorphized zones and thicker amorphized layers, as observed in B{sub 36}H{sub y}{sup +} implantation. The retained B dose and the sputtering were examined with secondary ion mass spectroscopy, focusing on a comparison of the retained B and the sputtering of Si and SiO{sub 2} surfaces. The retained B dose was lower for B{sub 18}H{sub x}{sup +} and B{sub 36}H{sub y}{sup +} implantations, with and without surface SiO{sub 2}, than for B{sup +} implantation, although no sputtering was observed. The reduction of the retained B dose was more severe in the samples with SiO{sub 2}. The origin of the differences between Si and SiO{sub 2} surfaces was considered to be Si melting; this was predicted by the MDSs, and observed indirectly as flat B profiles in the Si region. To examine the effects of both crystallinity and retained B dose on the electrical characteristics, the sheet resistance (R{sub S}) was measured. The R{sub S} for B{sub 18}H{sub x}{sup +} implantation was lower than that for B{sup +} implantation at both B doses studied. Additionally, the B{sub 36}H{sub y}{sup +} implantation under conditions that produced a thicker amorphized layer led to lower R{sub S} than B{sub 18}H{sub x}{sup +} implantation. These results indicate that both the amorphized layer and the amorphized zone contribute to the activation of more B atoms.« less

Irradiation effects in UO2 and CeO2

NASA Astrophysics Data System (ADS)

Ye, Bei; Oaks, Aaron; Kirk, Mark; Yun, Di; Chen, Wei-Ying; Holtzman, Benjamin; Stubbins, James F.

2013-10-01

Single crystal CeO2, as a surrogate material to UO2, was irradiated with 500 keV xenon ions at 800 °C while being observed using in situ transmission electron microscopy (TEM). Experimental results show the formation and growth of defect clusters including dislocation loops and cavities as a function of increasing atomic displacement dose. At high dose, the dislocation loop structure evolves into an extended dislocation line structure, which appears to remain stable to the high dose levels examined in this study. A high concentration of cavities was also present in the microstructure. Despite high atomic displacement doses, the specimen remained crystalline to a cumulated dose of 5 × 1015 ions/cm2, which is consistent with the known stability of the fluorite structure under high dose irradiation. Kinetic Monte Carlo calculations show that oxygen mobility is substantially higher in hypo-stoichiometric UO2/CeO2 than hyper-stoichiometric systems. This result is consistent with the ability of irradiation damage to recover even at intermediate irradiation temperatures.

Thermal conductivity of Er{sup +3}:Y{sub 2}O{sub 3} films grown by atomic layer deposition

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

Raeisi Fard, Hafez; Hess, Andrew; Pashayi, Kamyar

2013-11-04

Cross-plane thermal conductivity of 800, 458, and 110 nm erbium-doped crystalline yttria (Er{sup +3}:Y{sub 2}O{sub 3}) films deposited via atomic layer deposition was measured using the 3ω method at room temperature. Thermal conductivity results show 16-fold increase in thermal conductivity from 0.49 W m{sup −1}K{sup −1} to 8 W m{sup −1}K{sup −1} upon post deposition annealing, partially due to the suppression of the number of the -OH/H{sub 2}O bonds in the films after annealing. Thermal conductivity of the annealed film was ∼70% lower than undoped bulk single crystal yttria. The cumulative interface thermal resistivity of substrate-Er{sup +3}:Y{sub 2}O{sub 3}-metal heater was determined tomore » be ∼2.5 × 10{sup −8} m{sup 2} K/W.« less

Infiltrating a thin or single-layer opal with an atomic vapour: Sub-Doppler signals and crystal optics

NASA Astrophysics Data System (ADS)

Moufarej, Elias; Maurin, Isabelle; Zabkov, Ilya; Laliotis, Athanasios; Ballin, Philippe; Klimov, Vasily; Bloch, Daniel

2014-10-01

Artificial thin glass opals can be infiltrated with a resonant alkali-metal vapour, providing novel types of hybrid systems. The reflection at the interface between the substrate and the opal yields a resonant signal, which exhibits sub-Doppler structures in linear spectroscopy for a range of oblique incidences. This result is suspected to originate in an effect of the three-dimensional confinement of the vapour in the opal interstices. It is here extended to a situation where the opal is limited to a few- or even a single-layer opal film, which is a kind of bidimensional grating. We have developed a flexible one-dimensional layered optical model, well suited for a Langmuir-Blodgett opal. Once extended to the case of a resonant infiltration, the model reproduces quick variations of the lineshape with incidence angle or polarization. Alternately, for an opal limited to a single layer of identical spheres, a three-dimensional numerical calculation was developed. It predicts crystalline anisotropy, which is demonstrated through diffraction on an empty opal made of a single layer of polystyrene spheres.

Analysis of acid-base interactions at Al2O3 (11-20) interfaces by means of single molecule force spectroscopy

NASA Astrophysics Data System (ADS)

Mosebach, Bastian; Ozkaya, Berkem; Giner, Ignacio; Keller, Adrian; Grundmeier, Guido

2017-10-01

Single molecule force spectroscopy (SMFS) was employed to investigate the interaction forces between aliphatic amino, hydroxyl and ether groups and aluminum oxide single crystal surfaces in an aqueous electrolyte at pH = 6. The force studies were based on the variation of the terminal group of polyethylene glycol which was bound via a Ssbnd Au bond to the gold coated AFM tip. X-ray Photoelectron Spectroscopy (XPS) was performed to characterize the surface chemistry of the substrate. Force distance curves were measured between the PEG-NH2, sbnd OH and sbnd OCH3 functionalized atomic force microscope (AFM) tip and the non-polar single crystalline Al2O3(11-20) surface. The experimental results exhibit non-equilibrium desorption events which hint at acid-base interactions of the electron donating hydroxyl and amino groups with Al-ions in the surface of the oxide. The observed desorption forces for the sbnd NH2, sbnd OH/Al2O3(11-20) were in the range of 100-200 pN.

Microstructure and properties of single crystal BaTiO3 thin films synthesized by ion implantation-induced layer transfer

NASA Astrophysics Data System (ADS)

Park, Young-Bae; Ruglovsky, Jennifer L.; Atwater, Harry A.

2004-07-01

Single crystal BaTiO3 thin films have been transferred onto Pt-coated and Si3N4-coated substrates by the ion implantation-induced layer transfer method using H + and He+ ion coimplantation and subsequent annealing. The transferred BaTiO3 films are single crystalline with root mean square roughness of 17nm. Polarized optical and piezoresponse force microscopy (PFM) indicate that the BaTiO3 film domain structure closely resembles that of bulk tetragonal BaTiO3 and atomic force microscopy shows a 90° a -c domain structure with a tetragonal angle of 0.5°-0.6°. Micro-Raman spectroscopy indicates that the local mode intensity is degraded in implanted BaTiO3 but recovers during anneals above the Curie temperature. The piezoelectric coefficient, d33, is estimated from PFM to be 80-100pm/V and the coercive electric field (Ec) is 12-20kV/cm, comparable to those in single crystal BaTiO3.

Chloroform induces outstanding crystallization of poly(hydroxybutyrate) (PHB) vesicles within bacteria.

PubMed

Rebois, Rolando; Onidas, Delphine; Marcott, Curtis; Noda, Isao; Dazzi, Alexandre

2017-03-01

Poly[(R)-3-hydroxyalkanoate]s or PHAs are aliphatic polyesters produced by numerous microorganisms. They are accumulated as energy and carbon reserve in the form of small intracellular vesicles. Poly[(R)-3-hydroxybutyrate] (PHB) is the most ubiquitous and simplest PHA. An atomic force microscope coupled with a tunable infrared laser (AFM-IR) was used to record highly spatially resolved infrared spectra of commercial purified PHB and native PHB within bacteria. For the first time, the crystallinity degree of native PHB within vesicle has been directly evaluated in situ without alteration due to the measure or extraction and purification steps of the polymer: native PHB is in crystalline state at 15% whereas crystallinity degree reaches 57% in commercial PHB. Chloroform addition on native PHB induces crystallization of the polymer within bacteria up to 60%. This possibility of probing and changing the physical state of polymer in situ could open alternative ways of production for PHB and others biopolymers. Graphical abstract An atomic force microscope coupled with a tunable infrared laser (AFM-IR) has been used to record local infrared spectra of biopolymer PHB within bacteria. Deconvolution of those spectra has allowed to determine in situ the crystallinity degree of native PHB.

Part-crystalline part-liquid state and rattling-like thermal damping in materials with chemical-bond hierarchy

DOE PAGES

Qiu, Wujie; Xi, Lili; Wei, Ping; ...

2014-10-06

Understanding thermal and phonon transport in solids has been of great importance in many disciplines such as thermoelectric materials, which usually requires an extremely low lattice thermal conductivity (LTC). Here, by analyzing the finite-temperature structural and vibrational characteristics of typical thermoelectric compounds such as filled skutterudites and Cu 3SbSe 3, we demonstrate a concept of part-crystalline part-liquid state in the compounds with chemical-bond hierarchy, in which certain constituent species weakly bond to other part of the crystal. Such a material could intrinsically manifest the coexistence of rigid crystalline sublattices and other fluctuating noncrystalline sublattices with thermally induced large-amplitude vibrations andmore » even flow of the group of species atoms, leading to atomic-level heterogeneity, mixed part-crystalline part-liquid structure, and thus rattling-like thermal damping due to the collective soft-mode vibrations similar to the Boson peak in amorphous materials. Lastly, the observed abnormal LTC close to the amorphous limit in these materials can only be described by an effective approach that approximately treats the rattling-like damping as a “resonant” phonon scattering.« less

Influence of Microstructure on the Electrical Properties of Heteroepitaxial TiN Films

NASA Astrophysics Data System (ADS)

Xiang, Wenfeng; Liu, Yuan; Zhang, Jiaqi

2018-05-01

Heteroepitaxial TiN films were deposited on Si substrates by pulse laser deposition at different substrate temperature. The microstructure and surface morphology of the films were investigated by X-ray diffraction (θ-2θ scan, ω-scan, and ϕ-scan) and atomic force microscopy. The electrical properties of the prepared TiN films were studied using a physical property measurement system. The experimental results showed that the crystallinity and surface morphology of the TiN films were improved gradually with increasing substrate temperature below 700 °C. Specially, single crystal TiN films were prepared when substrate temperature is above 700 °C; However, the quality of TiN films gradually worsened when the substrate temperature was increased further. The electrical properties of the films were directly correlated to their crystalline quality. At the optimal substrate temperature of 700 °C, the TiN films exhibited the lowest resistivity and highest mobility of 25.7 μΩ cm and 36.1 cm2/V s, respectively. In addition, the mechanism concerning the influence of substrate temperature on the microstructure of TiN films is discussed in detail.

Direct synthesis of ultrathin SOI structure by extremely low-energy oxygen implantation

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

Hoshino, Yasushi, E-mail: yhoshino@kanagawa-u.ac.jp; Yachida, Gosuke; Inoue, Kodai

2016-06-15

We performed extremely low-energy {sup 16}O{sup +} implantation at 10 keV (R{sub p} ∼ 25 nm) followed by annealing aiming at directly synthesizing an ultrathin Si layer separated by a buried SiO{sub 2} layer in Si(001) substrates, and then investigated feasible condition of recrystallization and stabilization of the superficial Si and the buried oxide layer by significantly low temperature annealing. The elemental compositions were analyzed by Rutherford backscattering (RBS) and secondary ion mass spectroscopy (SIMS). The crystallinity of the superficial Si layer was quantitatively confirmed by ananlyzing RBS-channeling spectra. Cross-sectional morphologies and atomic configurations were observed by transmission electron microscopemore » (TEM). As a result, we succeeded in directly synthesizing an ultrathin single-crystalline silicon layer with ≤20 nm thick separated by a thin buried stoichiometric SiO{sub 2} layer with ≤20 nm thick formed by extremely low-energy {sup 16}O{sup +} implantation followed by surprisingly low temperature annealing at 1050{sup ∘} C.« less

The "critical limits for crystallinity" in nanoparticles of the elements: A combined thermodynamic and crystallographic critique

NASA Astrophysics Data System (ADS)

Pelegrina, J. L.; Guillermet, A. Fernández

2018-03-01

The theme of the present work is the procedure for evaluating the minimum size for the stability of a crystalline particle with respect to the same group of atoms but in the amorphous state. A key goal of the study is the critical analysis of an extensively quoted paper by F.G. Shi [J. Mater. Res. 9 (1994) 1307-1313], who presented a criterion for evaluating a "crystallinity distance" (h) through its relation with the "critical diameter" (dC) of a particle, i.e., the diameter below which no particles with the crystalline structure are expected to exist at finite temperatures. Key assumptions of Shi's model are a direct proportionality relation between h and dC , and a prescription for estimating h from crystallographic information. In the present work the accuracy of the Shi model is assessed with particular reference to nanoparticles of the elements. To this end, an alternative way to obtain h, that better realizes Shi's idea of this quantity as "the height of a monolayer of atoms on the bulk crystal surface", is explored. Moreover, a thermodynamic calculation of dC , which involves a description of the bulk- and the surface contributions to the crystalline/amorphous relative phase stability for nanoparticles, is performed. It is shown that the Shi equation does not account for the key features of the h vs. dC relation established in the current work. Consequently, it is concluded that the parameter h obtained only from information about the structure of the crystalline phase, does not provide an accurate route to estimate the quantity dC . In fact, a key result of the current study is that dC crucially depends on the relation between bulk- and surface contributions to the crystalline/amorphous relative thermodynamic stability.

Nonmonotonic velocity dependence of atomic friction.

PubMed

Reimann, Peter; Evstigneev, Mykhaylo

2004-12-03

We propose a theoretical model for friction force microscopy experiments with special emphasis on the realistic description of dissipation and inertia effects. Its main prediction is a nonmonotonic dependence of the friction force upon the sliding velocity of the atomic force microscope tip relative to an atomically flat surface. The region around the force maximum can be approximately described by a universal scaling law and should be observable under experimentally realistic conditions.

Interfacial nanobubbles on atomically flat substrates with different hydrophobicities.

PubMed

Wang, Xingya; Zhao, Binyu; Ma, Wangguo; Wang, Ying; Gao, Xingyu; Tai, Renzhong; Zhou, Xingfei; Zhang, Lijuan

2015-04-07

The dependence of the morphology of interfacial nanobubbles on atomically flat substrates with different wettability ranges was investigated by using PeakForce quantitative nanomechanics. Interfacial nanobubbles were formed and imaged on silicon nitride (Si3N4), mica, and highly ordered pyrolytic graphite (HOPG) substrates that were partly covered by reduced graphene oxide (rGO). The contact angles and sizes of those nanobubbles were measured under the same conditions. Nanobubbles with the same lateral width exhibited different heights on the different substrates, with the order Si3N4≈mica>rGO>HOPG, which is consistent with the trend of the hydrophobicity of the substrates. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Structure of Boron Nitride Nanotubes: Tube Closing Vs. Chirality

NASA Technical Reports Server (NTRS)

Srivastava, Deepak; Menon, Madhu

1998-01-01

The structure of boron nitride nanotubes is investigated using a generalized tight-binding molecular dynamics method. It is shown that dynamic relaxation results in a wavelike or "rippled" surface in which the B atoms rotate inward and the N atoms move outward, reminiscent of the surface relaxation of the III-V semiconductors. More importantly, the three different morphologies of the tube closing with flat, conical and amorphous ends, as observed in experiments, are shown to be directly related to the tube chiralities. The abundance of flat end tubes observed in experiments is, thus, shown to be an indication of the greater stability of "zig-zag" BN tubes over the "arm-chair" tubes under experimental conditions.

Part-crystalline part-liquid state and electrical/thermal transport in materials with chemical-bond hierarchy

NASA Astrophysics Data System (ADS)

Zhang, Wenqng

2015-03-01

A concept of part-crystalline part-liquid state (or liquid-like), and even part-crystalline part-glass state (or glass-like), was demonstrated in some materials such as Cu3SbSe3 with chemical-bond-hierarchy, in which certain constituent species weakly bond to other part of the crystal. Such a material could intrinsically manifest the coexistence of rigid crystalline sublattices and other fluctuating noncrystalline sublattices with thermally induced large amplitude vibrations and even flow of the group of species atoms. The large-amplitude vibrations and movement of atoms can generate unusual severe phonon scattering and thermal damping due to the collective low-frequency vibrations similar to the Boson peak in amorphous or liquid materials. While different phase or state may have large energetic discrepancy, whether the thermally-induced part-crystalline state is undergoing phase transition becomes an interesting issue. In addition, our earlier work reported that second-order phase transition could induce extreme electron and phonon scattering in thermoelectrics. The above work clearly demonstrated that the unusual effect from structural fluctuations on thermal and electrical transport in thermoelectrics should be paid attention to. While materials with these structural changes can retain extremely low lattice thermal conductivity and unusual electron transport and become promising candidates for high-performance thermoelectrics, underlying mechanism is yet to be explored.

Quasi-crystalline and disordered photonic structures fabricated using direct laser writing

NASA Astrophysics Data System (ADS)

Sinelnik, Artem D.; Pinegin, Konstantin V.; Bulashevich, Grigorii A.; Rybin, Mikhail V.; Limonov, Mikhail F.; Samusev, Kirill B.

2017-09-01

Direct laser writing is a rapid prototyping technology that has been utilized for the fabrication of micro- and nano-scale materials that have a perfect structure in most of the cases. In this study we exploit the direct laser writing to create several classes of non-periodic materials, such as quasi-crystalline lattices and three-dimensional (3D) objects with an orientation disorder in structural elements. Among quasi-crystalline lattices we consider Penrose tiling and Lévy-type photonic glasses. Images of the fabricated structures are obtained with a scanning electron microscope. In experiment we study the optical diffraction from 3D woodpile photonic structures with orientation disorder and analyze diffraction patters observed on a flat screen positioned behind the sample. With increasing of the disorder degree, we find an impressive transformation of the diffraction patterns from perfect Laue picture to a speckle pattern.

A New One-dimensional Quantum Material - Ta2Pd3Se8 Atomic Chain

NASA Astrophysics Data System (ADS)

Liu, Xue; Liu, Jinyu; Hu, Jin; Yue, Chunlei; Mao, Zhiqiang; Wei, Jiang; Antipina, Liubov; Sorokin, Pavel; Sanchez, Ana

Since the discovery of carbon nanotube, there has been a persistent effort to search for other one dimensional (1D) quantum systems. However, only a few examples have been found. We report a new 1D example - semiconducting Ta2Pd3Se8. We demonstrate that the Ta2Pd3Se8 nanowire as thin as 1.3nm can be easily obtained by applying simple mechanical exfoliation from its bulk counterpart. High resolution TEM shows an intrinsic 1D chain-like crystalline morphology on these nano wires, indicating weak bonding between these atomic chains. Theoretical calculation shows a direct bandgap structure, which evolves from 0.53eV in the bulk to 1.04eV in single atomic chain. The field effect transistor based on Ta2Pd3Se8 nanowire achieved a promising performance with 104On/Off ratio and 80 cm2V-1s-1 mobility. Low temperature transport study reflects two different mechanisms, variable range hopping and thermal activation, which dominate the transport properties at different temperature regimes. Ta2Pd3Se8 nanowire provides an intrinsic 1D material system for the study low dimensional condensed matter physics.

Formation of quasi-single crystalline porous ZnO nanostructures with a single large cavity

NASA Astrophysics Data System (ADS)

Cho, Seungho; Kim, Semi; Jung, Dae-Won; Lee, Kun-Hong

2011-09-01

We report a method for synthesizing quasi-single crystalline porous ZnO nanostructures containing a single large cavity. The microwave-assisted route consists of a short (about 2 min) temperature ramping stage (from room temperature to 120 °C) and a stage in which the temperature is maintained at 120 °C for 2 h. The structures produced by this route were 200-480 nm in diameter. The morphological yields of this method were very high. The temperature- and time-dependent evolution of the synthesized powders and the effects of an additive, vitamin C, were studied. Spherical amorphous/polycrystalline structures (70-170 nm in diameter), which appeared transitorily, may play a key role in the formation of the single crystalline porous hollow ZnO nanostructures. Studies and characterization of the nanostructures suggested a possible mechanism for formation of the quasi-single crystalline porous ZnO nanostructures with an interior space.We report a method for synthesizing quasi-single crystalline porous ZnO nanostructures containing a single large cavity. The microwave-assisted route consists of a short (about 2 min) temperature ramping stage (from room temperature to 120 °C) and a stage in which the temperature is maintained at 120 °C for 2 h. The structures produced by this route were 200-480 nm in diameter. The morphological yields of this method were very high. The temperature- and time-dependent evolution of the synthesized powders and the effects of an additive, vitamin C, were studied. Spherical amorphous/polycrystalline structures (70-170 nm in diameter), which appeared transitorily, may play a key role in the formation of the single crystalline porous hollow ZnO nanostructures. Studies and characterization of the nanostructures suggested a possible mechanism for formation of the quasi-single crystalline porous ZnO nanostructures with an interior space. Electronic supplementary information (ESI) available: TEM images and the corresponding SAED image of a ZnO nanostructure synthesized from the reaction without l(+)-ascorbic acid at the 85 °C time point (Fig. S1). See DOI: 10.1039/c1nr10609k

HNO₃-assisted polyol synthesis of ultralarge single-crystalline Ag microplates and their far propagation length of surface plasmon polariton.

PubMed

Chang, Cheng-Wei; Lin, Fan-Cheng; Chiu, Chun-Ya; Su, Chung-Yi; Huang, Jer-Shing; Perng, Tsong-Pyng; Yen, Ta-Jen

2014-07-23

We developed a HNO3-assisted polyol reduction method to synthesize ultralarge single-crystalline Ag microplates routinely. The edge length of the synthesized Ag microplates reaches 50 μm, and their top facets are (111). The mechanism for dramatically enlarging single-crystalline Ag structure stems from a series of competitive anisotropic growths, primarily governed by carefully tuning the adsorption of Ag(0) by ethylene glycol and the desorption of Ag(0) by a cyanide ion on Ag(100). Finally, we measured the propagation length of surface plasmon polaritons along the air/Ag interface under 534 nm laser excitation. Our single-crystalline Ag microplate exhibited a propagation length (11.22 μm) considerably greater than that of the conventional E-gun deposited Ag thin film (5.27 μm).

Metastability and structural polymorphism in noble metals: the role of composition and metal atom coordination in mono- and bimetallic nanoclusters.

PubMed

Sanchez, Sergio I; Small, Matthew W; Bozin, Emil S; Wen, Jian-Guo; Zuo, Jian-Min; Nuzzo, Ralph G

2013-02-26

This study examines structural variations found in the atomic ordering of different transition metal nanoparticles synthesized via a common, kinetically controlled protocol: reduction of an aqueous solution of metal precursor salt(s) with NaBH₄ at 273 K in the presence of a capping polymer ligand. These noble metal nanoparticles were characterized at the atomic scale using spherical aberration-corrected scanning transmission electron microscopy (C(s)-STEM). It was found for monometallic samples that the third row, face-centered-cubic (fcc), transition metal [(3M)-Ir, Pt, and Au] particles exhibited more coherently ordered geometries than their second row, fcc, transition metal [(2M)-Rh, Pd, and Ag] analogues. The former exhibit growth habits favoring crystalline phases with specific facet structures while the latter samples are dominated by more disordered atomic arrangements that include complex systems of facets and twinning. Atomic pair distribution function (PDF) measurements further confirmed these observations, establishing that the 3M clusters exhibit longer ranged ordering than their 2M counterparts. The assembly of intracolumn bimetallic nanoparticles (Au-Ag, Pt-Pd, and Ir-Rh) using the same experimental conditions showed a strong tendency for the 3M atoms to template long-ranged, crystalline growth of 2M metal atoms extending up to over 8 nm beyond the 3M core.

Dewetting of Epitaxial Silver Film on Silicon by Thermal Annealing

NASA Astrophysics Data System (ADS)

Sanders, Charlotte E.; Kellogg, Gary L.; Shih, C.-K.

2013-03-01

It has been shown that noble metals can grow epitaxially on semiconducting and insulating substrates, despite being a non-wetting system: low temperature deposition followed by room temperature annealing leads to atomically flat film morphology. However, the resulting metastable films are vulnerable to dewetting, which has limited their utility for applications under ambient conditions. The physics of this dewetting is of great interest but little explored. We report on an investigation of the dewetting of epitaxial Ag(111) films on Si(111) and (100). Low energy electron microscopy (LEEM) shows intriguing evolution in film morphology and crystallinity, even at temperatures below 100oC. On the basis of these findings, we can begin to draw compelling inferences about film-substrate interaction and the kinetics of dewetting. Financial support is from NSF, DGE-0549417 and DMR-0906025. This work was performed, in part, at the Center for Integrated Nanotechnologies, User Facility operated for the U.S. DOE Office of Science. Sandia National Lab is managed and operated by Sandia Corp., a subsidiary of Lockheed Martin Corp., for the U.S. DOE's National Nuclear Security Administration under DE-AC04-94AL85000.

Geology of the Anderson Mesa quadrangle, Colorado

USGS Publications Warehouse

Cater, Fred W.; Withington, C.F.

1953-01-01

The Anderson Mesa quadrangle is one of the eighteen 7 1/2-minute quadrangles covering the principal carnotite-producing area of the southwestern Colorado. The geology of these quadrangles was mapped by the U.S. Geological Survey for the Atomic Energy Commission as part of a comprehensive study of carnotite deposits. The rocks exposed in the eighteenth quadrangles consist of crystalline rocks of pre-Cambrian age and sedimentary rocks that range in age from late Paleozoic to Quarternary. Over much of the area the sedimentary rocks are flat lying, but in places the rocks are disrupted by high-angle faults, and northwest-tending folds. Conspicuous among the folds are large anticlines having cores of intrusive slat and gypsum. Most of the carnotite deposits are confined to the Salt Wash sandstone member of the Jurassic Morrison formation. Within this sandstone, most of the deposits are spottily distributed through an arcuate zone known as the "Uravan Mineral Belt". Individual deposits range in size from irregular masses containing many thousands of tons. The ore consists of largely of sandstone selectively impregnated and in part replaced by uranium and vanadium minerals. Most of the deposits appear to be related to certain sedimentary structures in sandstones of favorable composition.

Nanographene synthesis employing in-liquid plasmas with alcohols or hydrocarbons

NASA Astrophysics Data System (ADS)

Ando, Atsushi; Ishikawa, Kenji; Kondo, Hiroki; Tsutsumi, Takayoshi; Takeda, Keigo; Ohta, Takayuki; Ito, Masafumi; Hiramatsu, Mineo; Sekine, Makoto; Hori, Masaru

2018-02-01

Graphenes of nanometer-scale grain size (nanographenes) were synthesized using in-liquid plasmas with alcohols or hydrocarbons. This method of nanographene synthesis showed a trade-off relationship between crystallinity and synthesis rate. The high crystallinity of nanographenes synthesized with alcohols was evaluated from the small full width at half maxima (FWHM) of the G band in Raman scattering spectra. On the other hand, in the case of using hydrocarbons such as n-hexane and benzene, a significantly high synthesis rate was obtained but the crystallinity of nanographenes was low. It was found that hydroxyl groups and oxygen atoms of liquid sources play important roles in determining the crystallinity of synthesized nanographenes.

Testing the Concept of Hypervalency: Charge Density Analysis of K[subscript 2]SO[subscript 4

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

Schmøkel, Mette S.; Cenedese, Simone; Overgaard, Jacob

2012-10-25

One of the most basic concepts in chemical bonding theory is the octet rule, which was introduced by Lewis in 1916, but later challenged by Pauling to explain the bonding of third-row elements. In the third row, the central atom was assumed to exceed the octet by employing d orbitals in double bonding leading to hypervalency. Ever since, polyoxoanions such as SO{sub 4}{sup 2-}, PO{sub 4}{sup 3-}, and ClO{sub 4}{sup -} have been paradigmatic examples for the concept of hypervalency in which the double bonds resonate among the oxygen atoms. Here, we examine S-O bonding by investigating the charge densitymore » of the sulfate group, SO{sub 4}{sup 2-}, within a crystalline environment based both on experimental and theoretical methods. K{sub 2}SO{sup 4} is a high symmetry inorganic solid, where the crystals are strongly affected by extinction effects. Therefore, high quality, very low temperature single crystal X-ray diffraction data were collected using a small crystal (30 {micro}m) and a high-energy (30 keV) synchrotron beam. The experimental charge density was determined by multipole modeling, whereas a theoretical density was obtained from periodic ab initio DFT calculations. The chemical bonding was jointly analyzed within the framework of the Quantum Theory of Atoms In Molecules only using quantities derived from an experimental observable (the charge density). The combined evidence suggests a bonding situation where the S-O interactions can be characterized as highly polarized, covalent bonds, with the 'single bond' description significantly prevailing over the 'double bond' picture. Thus, the study rules out the hypervalent description of the sulfur atom in the sulfate group.« less

Single-turn extraction from a K110 AVF cyclotron by flat-top acceleration

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

Kurashima, Satoshi; Miyawaki, Nobumasa; Okumura, Susumu

2009-03-15

Single-turn extraction from the Japan Atomic Energy Agency AVF cyclotron with a K number of 110 using a flat-top (FT) acceleration system has been achieved to reduce the energy spread of an ion beam for microbeam formation with energy up to hundreds of MeV and to increase extraction efficiency from the cyclotron. In order to generate a FT waveform voltage using the fifth-harmonic frequency on a dee electrode, a FT resonator was designed using MAFIA code to achieve downsizing and low power consumption. The FT resonator, coupled to the main resonator through a coupling capacitor, covered the full range ofmore » the fifth harmonic frequency from 55 to 110 MHz. Various ion beams, accelerated using different acceleration harmonic modes of h=1 and 2, such as 220 MeV {sup 12}C{sup 5+} (h=2), 260 MeV {sup 20}Ne{sup 7+} (h=2), and 45 MeV H{sup +} (h=1), were developed by FT acceleration. A clear turn separation of the beam bunches was successfully observed at the extraction region of the large-scale AVF cyclotron with number of revolutions greater than 200. As a result, high extraction efficiency (over 95%) from the cyclotron was achieved. Single-turn extraction was confirmed by counting the number of beam bunches out of the cyclotron for an injected beam pulsed by a beam chopping system in the injection line. The energy spread of the 260 MeV {sup 20}Ne{sup 7+} beam was measured using an analyzing magnet, and we verified a reduction in the energy spread from {delta}E/E=0.1% to 0.05% by single-turn extraction after FT acceleration.« less

Computer simulations of a liquid crystalline dendrimer in liquid crystalline solvents

NASA Astrophysics Data System (ADS)

Wilson, Mark R.; Ilnytskyi, Jaroslav M.; Stimson, Lorna M.

2003-08-01

Molecular dynamics simulations have been carried out to study the structure of a model liquid crystalline dendrimer (LCDr) in solution. A simplified model is used for a third generation carbosilane LCDr in which united atom Lennard-Jones sites are used to represent all heavy atoms in the dendrimer with the exception of the terminal mesogenic groups, which are represented by Gay-Berne potentials. The model dendrimer is immersed in a mesogenic solvent composed of Gay-Berne particles, which can form nematic and smectic-A phases in addition to the isotropic liquid. Markedly different behavior results from simulations in the different phases, with the dendrimer changing shape from spherical to rodlike in moving from isotropic to nematic solvents. In the smectic-A phase the terminal mesogenic units are able to occupy five separate smectic layers. The change in structure of the dendrimer is mediated by conformational changes in the flexible chains, which link the terminal mesogenic moieties to the dendrimer core.

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

Napari, Mari, E-mail: mari.napari@jyu.fi; Malm, Jari; Lehto, Roope

ZnO films were grown by atomic layer deposition at 35 °C on poly(methyl methacrylate) substrates using diethylzinc and water precursors. The film growth, morphology, and crystallinity were studied using Rutherford backscattering spectrometry, time-of-flight elastic recoil detection analysis, atomic force microscopy, scanning electron microscopy, and x-ray diffraction. The uniform film growth was reached after several hundreds of deposition cycles, preceded by the precursor penetration into the porous bulk and island-type growth. After the full surface coverage, the ZnO films were stoichiometric, and consisted of large grains (diameter 30 nm) with a film surface roughness up to 6 nm (RMS). The introduction of Al{sub 2}O{submore » 3} seed layer enhanced the initial ZnO growth substantially and changed the surface morphology as well as the crystallinity of the deposited ZnO films. Furthermore, the water contact angles of the ZnO films were measured, and upon ultraviolet illumination, the ZnO films on all the substrates became hydrophilic, independent of the film crystallinity.« less

Pressure-induced structural change in liquid GaIn eutectic alloy.

PubMed

Yu, Q; Ahmad, A S; Ståhl, K; Wang, X D; Su, Y; Glazyrin, K; Liermann, H P; Franz, H; Cao, Q P; Zhang, D X; Jiang, J Z

2017-04-25

Synchrotron x-ray diffraction reveals a pressure induced crystallization at about 3.4 GPa and a polymorphic transition near 10.3 GPa when compressed a liquid GaIn eutectic alloy up to ~13 GPa at room temperature in a diamond anvil cell. Upon decompression, the high pressure crystalline phase remains almost unchanged until it transforms to the liquid state at around 2.3 GPa. The ab initio molecular dynamics calculations can reproduce the low pressure crystallization and give some hints on the understanding of the transition between the liquid and the crystalline phase on the atomic level. The calculated pair correlation function g(r) shows a non-uniform contraction reflected by the different compressibility between the short (1st shell) and the intermediate (2nd to 4th shells). It is concluded that the pressure-induced liquid-crystalline phase transformation likely arises from the changes in local atomic packing of the nearest neighbors as well as electronic structures at the transition pressure.

Triangular Black Phosphorus Atomic Layers by Liquid Exfoliation.

PubMed

Seo, Soonjoo; Lee, Hyun Uk; Lee, Soon Chang; Kim, Yooseok; Kim, Hyeran; Bang, Junhyeok; Won, Jonghan; Kim, Youngjun; Park, Byoungnam; Lee, Jouhahn

2016-03-30

Few-layer black phosphorus (BP) is the most promising material among the two-dimensional materials due to its layered structure and the excellent semiconductor properties. Currently, thin BP atomic layers are obtained mostly by mechanical exfoliation of bulk BP, which limits applications in thin-film based electronics due to a scaling process. Here we report highly crystalline few-layer black phosphorus thin films produced by liquid exfoliation. We demonstrate that the liquid-exfoliated BP forms a triangular crystalline structure on SiO2/Si (001) and amorphous carbon. The highly crystalline BP layers are faceted with a preferred orientation of the (010) plane on the sharp edge, which is an energetically most favorable facet according to the density functional theory calculations. Our results can be useful in understanding the triangular BP structure for large-area applications in electronic devices using two-dimensional materials. The sensitivity and selectivity of liquid-exfoliated BP to gas vapor demonstrate great potential for practical applications as sensors.

Triangular Black Phosphorus Atomic Layers by Liquid Exfoliation

PubMed Central

Seo, Soonjoo; Lee, Hyun Uk; Lee, Soon Chang; Kim, Yooseok; Kim, Hyeran; Bang, Junhyeok; Won, Jonghan; Kim, Youngjun; Park, Byoungnam; Lee, Jouhahn

2016-01-01

Few-layer black phosphorus (BP) is the most promising material among the two-dimensional materials due to its layered structure and the excellent semiconductor properties. Currently, thin BP atomic layers are obtained mostly by mechanical exfoliation of bulk BP, which limits applications in thin-film based electronics due to a scaling process. Here we report highly crystalline few-layer black phosphorus thin films produced by liquid exfoliation. We demonstrate that the liquid-exfoliated BP forms a triangular crystalline structure on SiO2/Si (001) and amorphous carbon. The highly crystalline BP layers are faceted with a preferred orientation of the (010) plane on the sharp edge, which is an energetically most favorable facet according to the density functional theory calculations. Our results can be useful in understanding the triangular BP structure for large-area applications in electronic devices using two-dimensional materials. The sensitivity and selectivity of liquid-exfoliated BP to gas vapor demonstrate great potential for practical applications as sensors. PMID:27026070

"Silicon millefeuille": From a silicon wafer to multiple thin crystalline films in a single step

NASA Astrophysics Data System (ADS)

Hernández, David; Trifonov, Trifon; Garín, Moisés; Alcubilla, Ramon

2013-04-01

During the last years, many techniques have been developed to obtain thin crystalline films from commercial silicon ingots. Large market applications are foreseen in the photovoltaic field, where important cost reductions are predicted, and also in advanced microelectronics technologies as three-dimensional integration, system on foil, or silicon interposers [Dross et al., Prog. Photovoltaics 20, 770-784 (2012); R. Brendel, Thin Film Crystalline Silicon Solar Cells (Wiley-VCH, Weinheim, Germany 2003); J. N. Burghartz, Ultra-Thin Chip Technology and Applications (Springer Science + Business Media, NY, USA, 2010)]. Existing methods produce "one at a time" silicon layers, once one thin film is obtained, the complete process is repeated to obtain the next layer. Here, we describe a technology that, from a single crystalline silicon wafer, produces a large number of crystalline films with controlled thickness in a single technological step.

Aminosilane multilayer formed on a single-crystalline diamond surface with controlled nanoscopic hardness and bioactivity by a wet process.

PubMed

Amemiya, Yosuke; Hatakeyama, Akiko; Shimamoto, Nobuo

2009-01-06

Diamond could be an excellent support for nanodevices utilizing biomolecules if it is covered with a polymer layer immobilizing a variety of biomolecules. We report a wet method to form a 3-aminopropyltriethoxysilane (APTES) multilayer with a controlled hardness, roughness, and capacity for immobilizing protein. The method is feasible in typical biochemical laboratories where biomolecules are prepared. Atomic force microscopy (AFM) revealed that the surface geometries and nanoscopic hardness of the multilayers on an oxygen-terminated single-crystalline diamond surface depended on the dielectric constant of the solvent; the smaller the constant, the harder the layer. The hard multilayers had holes and APTES aggregates on the surfaces, while less hard ones had homogeneous surfaces with rare holes and little aggregates. The secondary deposition of APTES in a solvent with a large dielectric constant on a hard multilayer removed the holes, and further treatment of the multilayer in acidic ethanol solution diminished the aggregates. Such a surface can immobilize streptavidin with enough specificity against nonspecific adsorption using a combination of polyethylene glycol reagents. The results of a scratching test and nanoindentation test with AFM provided consistent results, suggesting some universality of the scratching test independent of the tip structure of the cantilever. The mechanism of formation of multilayers on the diamond surface and their binding to it is discussed.

LN2 spray droplet size measurement via ensemble diffraction technique

NASA Technical Reports Server (NTRS)

Saiyed, N. H.; Jurns, J.; Chato, David J.

1991-01-01

The size of subcooled liquified nitrogen droplets are measured with a 5 mW He-Ne laser as a function of pressure difference (delta P) across flat spray and full cone pressure atomizing nozzles. For delta P's of 3 to 30 psid, the spray sauter mean diameter (SMD) ranged between 250 to 50 microns. The pressure range tested is representative of those expected during cryogenic fluid transfer operations in space. The droplet sizes from the flat spray nozzles were greater than those from the full cone nozzle. A power function of the form, SMD varies as delta P(exp a), describes the spray SMD as a function of the delta P very well. The values of a were -0.36 for the flat spray and -0.87 for the full cone. The reduced dependence of the flat spray SMD on the delta P was probably because of: (1) the absence of a swirler that generates turbulence within the nozzle to enhance atomization, and (2) a possible increase in shearing stress resulting from the delayed atomization due to the absence of turbulence. The nitrogen quality, up to 1.5 percent is based on isenthalpic expansion, did not have a distinct and measurable effect on the spray SMD. Both bimodal and monomodal droplet size population distributions were measured. In the bimodal distribution, the frequency of the first mode was much greater than the frequency of the second mode. Also, the frequency of the second mode was low enough such that a monomodal approximation probably would give reasonable results.

Nanomembrane structures having mixed crystalline orientations and compositions

DOEpatents

Lagally, Max G.; Scott, Shelley A.; Savage, Donald E.

2014-08-12

The present nanomembrane structures include a multilayer film comprising a single-crystalline layer of semiconductor material disposed between two other single-crystalline layers of semiconductor material. A plurality of holes extending through the nanomembrane are at least partially, and preferably entirely, filled with a filler material which is also a semiconductor, but which differs from the nanomembrane semiconductor materials in composition, crystal orientation, or both.

Optimization Methods on Synthesis of Atomically Thin Layered Materials and Heterostructures

NASA Astrophysics Data System (ADS)

Temiz, Selcuk

Two dimensional (2D) materials have emerged as a new class of materials that only a few atoms thick. Owing to their low dimensionality, 2D materials bear rather unusual properties that do not exist in traditional three dimensional (3D) materials. Graphene, a single layer of carbon atoms arrange in a 2D hexagonal lattice, has started the revolutionary progress in materials science and condensed matter physics, and motivated intense research in other 2D materials such as h-BN, and layered metal dichalcogenides. Chemical vapor deposition (CVD) is the most studied bottom-up graphene production method for building the prototypes of next-generation electronic devices due to its scalability; however, there is still not an ultimate consensus of growth mechanisms on control the size and morphology of synthesized-crystals. In order to have better understanding the growth mechanisms, the role of oxygen exposure in the graphene growth has been comprehensively studied. The oxygen gas is introduced into the CVD reactor before and during the growth, and its effects on the morphology, crystallinity, and nucleation density of graphene are systematically studied. It is found that introducing oxygen during growth significantly improves the graphene crystallinity while pre-dosing oxygen before growth reduces the graphene nucleation density. The stacking of graphene and other layered materials in the lateral or vertical geometries can offer extended functionality by exploiting interfacial phenomena, quantum confinement and tunneling, which requires the interface between the layered materials be free of contaminates. The vertical heterostructures of CVD-grown graphene and h-BN single crystals are deeply investigated by analytical scanning transmission electron microscopy (STEM) and electron energy loss spectroscopy (EELS). It is shown that graphene contamination, undetectable using optical microscopy, is prevalent at the nanoscale, and the interfacial contamination between the layers reduces the interlayer coupling and ultimately undermines the graphene/h-BN heterostructures. Raman spectroscopy is a versatile and non-destructive technique for the identification of structural properties and phonon features of atomically thin layered materials. Especially, the second order resonant Raman spectroscopy, which can be applied to the resonance conditions in energy of the incoming photon and interband transitions of an electron in a crystal lattice, reveals additional phonon modes to typical Raman active modes in a spectra. Various 2D materials, including SnSe2, WSe2, SnS2, and MoTe2, and their heterostructures are fabricated by dry transfer method as a top-down approach. The vibrational characteristics of these 2D materials systems are unambiguously established by using second order Resonant Raman spectroscopy.

Universal aspects of adhesion and atomic force microscopy

NASA Technical Reports Server (NTRS)

Banerjea, Amitava; Smith, John R.; Ferrante, John

1990-01-01

Adhesive energies are computed for flat and atomically sharp tips as a function of the normal distance to the substrate. The dependence of binding energies on tip shape is investigated. The magnitudes of the binding energies for the atomic force microscope are found to depend sensitively on tip material, tip shape and the sample site being probed. The form of the energy-distance curve, however, is universal and independent of these variables, including tip shape.

Influence of square wave anodization on the electronic properties and structures of the passive films on Ti in sulfuric acid solution

NASA Astrophysics Data System (ADS)

Long, Y.; Li, D. G.; Chen, D. R.

2017-12-01

Two types of square wave anodization (type 1 and type 2) were employed in this work to form a passive film on Ti in a 0.5 M H2SO4 solution. The influences of the anodization potential and duration on the electronic properties and structures of the passive films were studied by Mott-Schottky plots, auger electron spectroscopy (AES) and X-ray photoelectron spectroscopy (XPS). The results showed that the donor density, ND, of the passive film decreased and the flat band potential, EFB, shifted to the positive direction with the increase of the anodization duration and high anodization potential irrespective of whether type 1 or type 2 was used. Moreover, the passive film that formed on Ti using type 1 had a lower donor density and a more positive flat band potential than that on Ti using type 2 at one fixed anodization duration (only exchanging the anodization order of 1 V and the high potential). XPS analysis revealed that the outmost passive film was only composed of TiO2, the inner passive film was mainly composed of TiO2 with some amount of TiO and Ti2O3, and the TiO2 concentration in the outermost passive film increased with the increase of the anodization duration and the high potential in the case of using type 1 or type 2, implying an increased degree of crystallinity. The AES results showed that the O/Ti atomic ratio of the passive film obviously increased with the increasing anodization duration and high potential, demonstrating the increased homogeneous characteristic of the passive film; this was in agreement with the Mott-Schottky and XPS results.

Large-scale fabrication of single crystalline tin nanowire arrays.

PubMed

Luo, Bin; Yang, Dachi; Liang, Minghui; Zhi, Linjie

2010-09-01

Large-scale single crystalline tin nanowire arrays with preferred lattice orientation along the [100] direction were fabricated in porous anodic aluminium oxide (AAO) membranes by the electrodeposition method using copper nanorod as a second electrode.

Surface Proton Transfer Promotes Four-Electron Oxygen Reduction on Gold Nanocrystal Surfaces in Alkaline Solution

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

Lu, Fang; Zhang, Yu; Liu, Shizhong

Four-electron oxygen reduction reaction (4e-ORR), as a key pathway in energy conversion, is preferred over the two-electron reduction pathway that falls short in dissociating dioxygen molecules. Gold (Au) surfaces exhibit high sensitivity of the ORR pathway to its atomic structures. The long-standing puzzle remains unsolved why the Au surfaces with {100} sub-facets were exceptionally capable to catalyze the 4e-ORR in alkaline solution, though limited within a narrow potential window. Herein we report the discovery of a dominant 4e-ORR over the whole potential range on {310} surface of Au nanocrystal shaped as truncated ditetragonal prism (TDP). In contrast, ORR pathways onmore » single-crystalline facets of shaped nanoparticles, including {111} on nano-octahedra and {100} on nano-cubes, are similar to their single-crystal counterparts. Combining our experimental results with density functional theory calculations, we elucidate the key role of surface proton transfers from co-adsorbed H 2O molecules in activating the facet- and potential-dependent 4e ORR on Au in alkaline solutions. These results elucidate how surface atomic structures determine the reaction pathways via bond scission and formation among weakly adsorbed water and reaction intermediates. The new insight helps in developing facet-specific nanocatalysts for various reactions.« less

Surface Proton Transfer Promotes Four-Electron Oxygen Reduction on Gold Nanocrystal Surfaces in Alkaline Solution

DOE PAGES

Lu, Fang; Zhang, Yu; Liu, Shizhong; ...

2017-05-11

Four-electron oxygen reduction reaction (4e-ORR), as a key pathway in energy conversion, is preferred over the two-electron reduction pathway that falls short in dissociating dioxygen molecules. Gold (Au) surfaces exhibit high sensitivity of the ORR pathway to its atomic structures. The long-standing puzzle remains unsolved why the Au surfaces with {100} sub-facets were exceptionally capable to catalyze the 4e-ORR in alkaline solution, though limited within a narrow potential window. Herein we report the discovery of a dominant 4e-ORR over the whole potential range on {310} surface of Au nanocrystal shaped as truncated ditetragonal prism (TDP). In contrast, ORR pathways onmore » single-crystalline facets of shaped nanoparticles, including {111} on nano-octahedra and {100} on nano-cubes, are similar to their single-crystal counterparts. Combining our experimental results with density functional theory calculations, we elucidate the key role of surface proton transfers from co-adsorbed H 2O molecules in activating the facet- and potential-dependent 4e ORR on Au in alkaline solutions. These results elucidate how surface atomic structures determine the reaction pathways via bond scission and formation among weakly adsorbed water and reaction intermediates. The new insight helps in developing facet-specific nanocatalysts for various reactions.« less

Optimization of Neutral Atom Imagers

NASA Technical Reports Server (NTRS)

Shappirio, M.; Coplan, M.; Balsamo, E.; Chornay, D.; Collier, M.; Hughes, P.; Keller, J.; Ogilvie, K.; Williams, E.

2008-01-01

The interactions between plasma structures and neutral atom populations in interplanetary space can be effectively studied with energetic neutral atom imagers. For neutral atoms with energies less than 1 keV, the most efficient detection method that preserves direction and energy information is conversion to negative ions on surfaces. We have examined a variety of surface materials and conversion geometries in order to identify the factors that determine conversion efficiency. For chemically and physically stable surfaces smoothness is of primary importance while properties such as work function have no obvious correlation to conversion efficiency. For the noble metals, tungsten, silicon, and graphite with comparable smoothness, conversion efficiency varies by a factor of two to three. We have also examined the way in which surface conversion efficiency varies with the angle of incidence of the neutral atom and have found that the highest efficiencies are obtained at angles of incidence greater then 80deg. The conversion efficiency of silicon, tungsten and graphite were examined most closely and the energy dependent variation of conversion efficiency measured over a range of incident angles. We have also developed methods for micromachining silicon in order to reduce the volume to surface area over that of a single flat surface and have been able to reduce volume to surface area ratios by up to a factor of 60. With smooth micro-machined surfaces of the optimum geometry, conversion efficiencies can be increased by an order of magnitude over instruments like LENA on the IMAGE spacecraft without increase the instruments mass or volume.

Sponge-like nanoporous single crystals of gold

PubMed Central

Khristosov, Maria Koifman; Bloch, Leonid; Burghammer, Manfred; Kauffmann, Yaron; Katsman, Alex; Pokroy, Boaz

2015-01-01

Single crystals in nature often demonstrate fascinating intricate porous morphologies rather than classical faceted surfaces. We attempt to grow such crystals, drawing inspiration from biogenic porous single crystals. Here we show that nanoporous single crystals of gold can be grown with no need for any elaborate fabrication steps. These crystals are found to grow following solidification of a eutectic composition melt that forms as a result of the dewetting of nanometric thin films. We also present a kinetic model that shows how this nano-porous single-crystalline structure can be obtained, and which allows the potential size of the porous single crystal to be predicted. Retaining their single-crystalline nature is due to the fact that the full crystallization process is faster than the average period between two subsequent nucleation events. Our findings clearly demonstrate that it is possible to form single-crystalline nano porous metal crystals in a controlled manner. PMID:26554856

Investigation on the formation process of single-crystalline GaO x barrier in Fe/GaO x /MgO/Fe magnetic tunnel junctions

NASA Astrophysics Data System (ADS)

Krishna, N. S.; Doko, N.; Matsuo, N.; Saito, H.; Yuasa, S.

2017-11-01

We have grown Fe(0 0 1)/GaO x (0 0 1)/MgO(0 0 1)/Fe(0 0 1) magnetic tunnel junctions (MTJs) with or without in situ annealing after the deposition of GaO x layer and performed structural characterizations by focusing on the formation process of the single-crystalline GaO x . It was found that, even without the in situ annealing, the as-grown GaO x grown on the MgO was mostly single-crystalline except near the surface region (amorphous). The crystallization temperature of the amorphous region was reduced from 500 °C down to 250 °C by depositing the Fe upper electrode (poly-crystalline). It was clarified that the crystallization of the amorphous region near the Fe/GaO x interface caused the realignments of the crystal grains in the poly-crystalline Fe upper electrode, and, as a result, the fully epitaxial Fe/GaO x /MgO/Fe structure is eventually formed. All the MTJs showed high tunneling magnetoresistance ratios (about 100%) at room temperature, which was almost independent of the formation temperature of the single-crystalline GaO x .

Growth, structural, thermal, linear and nonlinear optical and laser damage threshold studies of picolinium tartrate monohydrate single crystals.

PubMed

Peramaiyan, G; Pandi, P; Sornamurthy, B M; Bhagavannarayana, G; Mohan Kumar, R

2012-09-01

Picolinium tartrate monohydrate (PTM), a novel organic nonlinear optical material was synthesized and bulk crystals were grown from aqueous solution by slow cooling technique. The cell parameters of the grown crystal were found by single and powder X-ray diffraction analyses. The crystalline perfection of the grown crystals has been analyzed by high-resolution X-ray diffraction (HRXRD) rocking curve measurements. The presence of functional groups in the grown crystal was identified by FTIR and FT-Raman spectral analyses. UV-Vis spectral studies reveal PTM crystals are transparent in the wavelength region of 295-1100 nm. The thermal characteristics of PTM were analyzed by TGA/DTA studies. The dielectric and mechanical behaviours of PTM crystals were investigated. Dislocation density was estimated to be 2.89 × 10(3) cm(-2) on the flat-surface of PTM crystals from the etching studies. The laser induced surface damage threshold for the grown crystal was measured using Nd:YAG laser. Its second harmonic generation relative efficiency was measured by Kurtz and Perry powder technique and was observed to be comparable with KDP crystal. Copyright © 2012 Elsevier B.V. All rights reserved.

Thermoelectric Properties of Sr-Filled Ge-Based Type I Single-Crystal Clathrate Grown by Sn-Flux Method

NASA Astrophysics Data System (ADS)

Deng, Shuping; Liu, Hongxia; Li, Decong; Wang, Jinsong; Cheng, Feng; Shen, Lanxian; Deng, Shukang

2017-05-01

Single-crystal samples of Sr-filled Ge-based type I clathrate have been prepared by the Sn-flux method, and their thermoelectric properties investigated. The obtained samples exhibited n-type conduction with carrier concentration varying from 2.8 × 1019/cm3 to 6.8 × 1019/cm3 as the carrier mobility changed from 23.9 cm2/V-s to 15.1 cm2/V-s at room temperature. Structural analysis indicated that all samples were type I clathrate in space group pm\\bar{it{3}}n . The total content of group IV (Ge + Sn) atoms in the crystalline structure increased with increasing x value (where x defines the atomic ratio of starting elements, Sr:Ga:Ge:Sn = 8:16: x:20), reaching a maximum value of 31.76 at.% for the sample with x = 30; consequently, the lattice parameters increased. The melting points for all samples were approximately 1012 K, being considerably lower than that of single-crystal Sr8Ga16Ge30 prepared by other methods. The electrical conductivity increased while the absolute value of α increased gradually with increasing temperature; the maximum value of α reached 193 μV/K at 750 K for the sample with x = 24. The sample with x = 30 exhibited lower lattice thermal conductivity of 0.80 W/m-K. As a result, among all the Sn-flux samples, single-crystal Sr7.92Ga15.04Sn0.35Ge30.69 had the largest ZT value of 1.0 at about 750 K.

Blue light emitting thiogallate phosphor

DOEpatents

Dye, Robert C.; Smith, David C.; King, Christopher N.; Tuenge, Richard T.

1998-01-01

A crystalline blue emitting thiogallate phosphor of the formula RGa.sub.2 S.sub.4 :Ce.sub.x where R is selected from the group consisting of calcium, strontium, barium and zinc, and x is from about 1 to 10 atomic percent, the phosphor characterized as having a crystalline microstructure on the size order of from about 100 .ANG. to about 10,000 .ANG. is provided together with a process of preparing a crystalline blue emitting thiogallate phosphor by depositing on a substrate by CVD and resultant thin film electroluminescent devices including a layer of such deposited phosphor on an ordinary glass substrate.

Atomic simulations of deformation mechanisms of crystalline Mg/amorphous Mg-Al nanocomposites

NASA Astrophysics Data System (ADS)

Song, H. Y.; Li, Y. L.

2015-09-01

The effects of amorphous boundary (AB) spacing on the deformation behavior of crystalline/amorphous (C/A) Mg/Mgsbnd Al nanocomposites under tensile load are investigated using molecular dynamics method. The results show that the plasticity of nano-polycrystal Mg can be enhanced with the introduction of C/A interfaces. For samples 5.2 nm in AB spacing and larger, the superior tensile ductility and nearly perfect plastic flow behavior occur during plastic deformation. The studies indicate that the cooperative interactions between crystalline and amorphous are the main reason for excellent ductility enhancements in C/A Mg/Mgsbnd Al nanocomposites.

Magneto-optical rotation in cavity QED with Zeeman coherence

NASA Astrophysics Data System (ADS)

Sun, Hui; Jia, Xiaohua; Fan, Shuangli; Zhang, Hongjun; Guo, Hong

2018-06-01

We investigate theoretically the magneto-optical rotation in cavity QED system with atomic Zeeman coherence, which is established via coherent population trapping. Owing to Zeeman coherence, the ultranarrow transmission spectrum less than 1 MHz with gain can be achieved with a flat-top Faraday rotation angle. By controlling the parameters appropriately, the input probe components within the flat-top regime rotate with almost the same angle, and transmit through the cavity perpendicularly to the other components outside the flat-top regime. The concepts discussed here provide an important tool for perfect ultranarrow Faraday optical filter and quantum information processing.

Single crystalline hollow metal-organic frameworks: a metal-organic polyhedron single crystal as a sacrificial template.

PubMed

Kim, Hyehyun; Oh, Minhak; Kim, Dongwook; Park, Jeongin; Seong, Junmo; Kwak, Sang Kyu; Lah, Myoung Soo

2015-02-28

Single crystalline hollow metal-organic frameworks (MOFs) with cavity dimensions on the order of several micrometers and hundreds of micrometers were prepared using a metal-organic polyhedron single crystal as a sacrificial hard template. The hollow nature of the MOF crystal was confirmed by scanning electron microscopy of the crystal sliced using a focused ion beam.

Structure and dynamics of shear bands in amorphous–crystalline nanolaminates

DOE PAGES

Guo, Wei; Gan, Bin; Molina-Aldareguia, Jon M.; ...

2015-08-03

In this paper, the velocities of shear bands in amorphous CuZr/crystalline Cu nanolaminates were quantified as a function of strain rate and crystalline volume fraction. A rate-dependent transition in flow response was found in a 100 nm CuZr/10 nm Cu nanolaminates. When increasing the Cu layer thickness from 10 nm to 100 nm, the instantaneous velocity of the shear band in these nanolaminates decreases from 11.2 μm/s to <~500 nm/s. Finally, atom probe tomography and transmission election microcopy observation revealed that in post-deformed pillars both grain rotation in the crystalline portion and non-diffusive crystallization in the amorphous layer affect themore » viscosity of shear bands.« less

Low-Temperature and Rapid Growth of Large Single-Crystalline Graphene with Ethane.

PubMed

Sun, Xiao; Lin, Li; Sun, Luzhao; Zhang, Jincan; Rui, Dingran; Li, Jiayu; Wang, Mingzhan; Tan, Congwei; Kang, Ning; Wei, Di; Xu, H Q; Peng, Hailin; Liu, Zhongfan

2018-01-01

Future applications of graphene rely highly on the production of large-area high-quality graphene, especially large single-crystalline graphene, due to the reduction of defects caused by grain boundaries. However, current large single-crystalline graphene growing methodologies are suffering from low growth rate and as a result, industrial graphene production is always confronted by high energy consumption, which is primarily caused by high growth temperature and long growth time. Herein, a new growth condition achieved via ethane being the carbon feedstock to achieve low-temperature yet rapid growth of large single-crystalline graphene is reported. Ethane condition gives a growth rate about four times faster than methane, achieving about 420 µm min -1 for the growth of sub-centimeter graphene single crystals at temperature about 1000 °C. In addition, the temperature threshold to obtain graphene using ethane can be reduced to 750 °C, lower than the general growth temperature threshold (about 1000 °C) with methane on copper foil. Meanwhile ethane always keeps higher graphene growth rate than methane under the same growth temperature. This study demonstrates that ethane is indeed a potential carbon source for efficient growth of large single-crystalline graphene, thus paves the way for graphene in high-end electronical and optoelectronical applications. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Oxidant effect of La(NO3)3·6H2O solution on the crystalline characteristics of nanocrystalline ZrO2 films grown by atomic layer deposition

NASA Astrophysics Data System (ADS)

Oh, Nam Khen; Kim, Jin-Tae; Kang, Goru; An, Jong-Ki; Nam, Minwoo; Kim, So Yeon; Park, In-Sung; Yun, Ju-Young

2017-02-01

Nanocrystalline ZrO2 films were synthesized by atomic layer deposition method using CpZr[N(CH3)2]3 (Cp = C5H5) as the metal precursor and La(NO3)3·6H2O solution as the oxygen source. La element in the deposited ZrO2 films could not be detected as its content was below the resolution limit of the X-ray photoelectron spectroscopy. The alternative introduction of La(NO3)3·6H2O solution to conventionally used H2O as the oxidant effectively altered the crystalline structure, grain size, and surface roughness of the grown ZrO2 films. Specifically, the crystalline structure of the ZrO2 film changed from a mixture of tetragonal and monoclinic phases to monoclinic phase. The average grain size also increased, and the resulting film surface became rougher. The average grain sizes of the ZrO2 films prepared from La(NO3)3·6H2O solution at concentrations of 10, 20, 30, and 40% were 280, 256, 208, and 200 nm, respectively, whereas that prepared using H2O oxidant was 142 nm. However, the concentration of La(NO3)3·6H2O solution minimally influenced the crystalline characteristics of the nanocrystalline ZrO2 films i.e., the crystalline structure, grain size, and surface roughness except for crystallite size.

Cellulose powder from Cladophora sp. algae.

PubMed

Ek, R; Gustafsson, C; Nutt, A; Iversen, T; Nyström, C

1998-01-01

The surface are and crystallinity was measured on a cellulose powder made from Cladophora sp. algae. The algae cellulose powder was found to have a very high surface area (63.4 m2/g, N2 gas adsorption) and build up of cellulose with a high crystallinity (approximately 100%, solid state NMR). The high surface area was confirmed by calculations from atomic force microscope imaging of microfibrils from Cladophora sp. algae.

Observation of two-beam collective scattering phenomena in a Bose-Einstein condensate

NASA Astrophysics Data System (ADS)

Dimitrova, Ivana; Lunden, William; Amato-Grill, Jesse; Jepsen, Niklas; Yu, Yichao; Messer, Michael; Rigaldo, Thomas; Puentes, Graciana; Weld, David; Ketterle, Wolfgang

2017-11-01

Different regimes of collective light scattering are observed when an elongated Bose-Einstein condensate is pumped by two noninterfering beams counterpropagating along its long axis. In the limit of small Rayleigh scattering rates, the presence of a second pump beam suppresses superradiance, whereas at large Rayleigh scattering rates it lowers the effective threshold power for collective light scattering. In the latter regime, the quench dynamics of the two-beam system are oscillatory, compared to monotonic in the single-beam case. In addition, the dependence on power, detuning, and atom number is explored. The observed features of the two-beam system qualitatively agree with the recent theoretical prediction of a supersolid crystalline phase of light and matter at large Rayleigh scattering rates.

Multinuclear solid film state NMR studies of metal oxide catalysts and minerals

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

Maxwell, R.S.; Stec, D.F.; Ellis, P.D.

1996-10-01

Several of our investigations of heterogeneous process by novel NMR experiments and analyses are reviewed and the utility and limitations of NMR spectroscopy for these areas discussed. Out studies have included the following: dynamics and arrangements of proton-containing adsorbates, primarily Bronsted acid sites and water, on the surface of zirconia and alumina catalysts; hydrogen dynamics and coordinates in synthetic aluminum oxyhydroxides; phase separation and crystallinity of synthetic minerals. In combination with the complementary results obtained in our laboratory via infrared spectroscopy, thermal analysis (primarily TGA and DSC), and catalytic activity measurements, these NMR data provide unique and valuable information onmore » atomic and molecular dynamics, identities, and structures without requiring pristine, single crystal specimens.« less

Scanning tunneling spectroscopy study of the proximity effect in a disordered two-dimensional metal.

PubMed

Serrier-Garcia, L; Cuevas, J C; Cren, T; Brun, C; Cherkez, V; Debontridder, F; Fokin, D; Bergeret, F S; Roditchev, D

2013-04-12

The proximity effect between a superconductor and a highly diffusive two-dimensional metal is revealed in a scanning tunneling spectroscopy experiment. The in situ elaborated samples consist of superconducting single crystalline Pb islands interconnected by a nonsuperconducting atomically thin disordered Pb wetting layer. In the vicinity of each superconducting island the wetting layer acquires specific tunneling characteristics which reflect the interplay between the proximity-induced superconductivity and the inherent electron correlations of this ultimate diffusive two-dimensional metal. The observed spatial evolution of the tunneling spectra is accounted for theoretically by combining the Usadel equations with the theory of dynamical Coulomb blockade; the relevant length and energy scales are extracted and found in agreement with available experimental data.

Tailoring of the Perpendicular Magnetization Component in Ferromagnetic Films on a Vicinal Substrate

NASA Astrophysics Data System (ADS)

Stupakiewicz, A.; Maziewski, A.; Matlak, K.; Spiridis, N.; Ślęzak, M.; Ślęzak, T.; Zajac, M.; Korecki, J.

2008-11-01

We have engineered the magnetic properties of 1 8 nm Co films epitaxially grown on an Au-buffered bifacial W(110)/W(540) single crystal. The surface of Au/W(110) was atomically flat, whereas the Au/W(540) followed the morphology of the vicinal W surface, showing a regular array of monoatomic steps. For Co grown on Au/W(540), the existence of the out-of-plane magnetization component extended strongly to a thickness d of about 8 nm, which was accompanied by an anomalous increase of the out-of-plane switching field with increasing d. In addition, the process of up-down magnetization switching could be realized with both a perpendicular and in-plane external magnetic field.

Initial Growth of Single-Crystalline Nanowires: From 3D Nucleation to 2D Growth.

PubMed

Huang, Xh; Li, Gh; Sun, Gz; Dou, Xc; Li, L; Zheng, Lx

2010-04-17

The initial growth stage of the single-crystalline Sb and Co nanowires with preferential orientation was studied, which were synthesized in porous anodic alumina membranes by the pulsed electrodeposition technique. It was revealed that the initial growth of the nanowires is a three-dimensional nucleation process, and then gradually transforms to two-dimensional growth via progressive nucleation mechanism, which resulting in a structure transition from polycrystalline to single crystalline. The competition among the nuclei inside the nanoscaled-confined channel and the growth kinetics is responsible for the structure transition of the initial grown nanowires.

Method of manufacturing a hybrid emitter all back contact solar cell

DOEpatents

Loscutoff, Paul; Rim, Seung

2017-02-07

A method of manufacturing an all back contact solar cell which has a hybrid emitter design. The solar cell has a thin dielectric layer formed on a backside surface of a single crystalline silicon substrate. One emitter of the solar cell is made of doped polycrystalline silicon that is formed on the thin dielectric layer. A second emitter of the solar cell is formed in the single crystalline silicon substrate and is made of doped single crystalline silicon. The method further includes forming contact holes that allow metal contacts to connect to corresponding emitters.

Van der Waals epitaxial growth of two-dimensional single-crystalline GaSe domains on graphene

DOE PAGES

Li, Xufan; Basile, Leonardo; Huang, Bing; ...

2015-07-22

Two-dimensional (2D) van der Waals (vdW) heterostructures are a family of artificially-structured materials that promise tunable optoelectronic properties for devices with enhanced functionalities. Compared to stamping, direct epitaxy of vdW heterostructures is ideal for clean interlayer interfaces and scalable device fabrication. Here, we explore the synthesis and preferred orientations of 2D GaSe atomic layers on graphene (Gr) by vdW epitaxy. Guided by the wrinkles on graphene, GaSe nuclei form that share a predominant lattice orientation. Due to vdW epitaxial growth many nuclei grow as perfectly aligned crystals and coalesce to form large (tens of microns), single-crystal flakes. Through theoretical investigationsmore » of interlayer energetics, and measurements of preferred orientations by atomic-resolution STEM and electron diffraction, a 10.9 interlayer rotation of the GaSe lattice with respect to the underlying graphene is found to be the most energetically preferred vdW heterostructure with the largest binding energy and the longest-range ordering. These GaSe/Gr vdW heterostructures exhibit an enhanced Raman E 2 1g band of monolayer GaSe along with highly-quenched photoluminescence due to strong charge transfer. Despite the very large lattice mismatch of GaSe/Gr through vdW epitaxy, the predominant orientation control and convergent formation of large single-crystal flakes demonstrated here is promising for the scalable synthesis of large-area vdW heterostructures for the development of new optical and optoelectronic devices.« less

Van der Waals epitaxial growth of two-dimensional single-crystalline GaSe domains on graphene

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

Li, Xufan; Basile, Leonardo; Huang, Bing

Two-dimensional (2D) van der Waals (vdW) heterostructures are a family of artificially-structured materials that promise tunable optoelectronic properties for devices with enhanced functionalities. Compared to stamping, direct epitaxy of vdW heterostructures is ideal for clean interlayer interfaces and scalable device fabrication. Here, we explore the synthesis and preferred orientations of 2D GaSe atomic layers on graphene (Gr) by vdW epitaxy. Guided by the wrinkles on graphene, GaSe nuclei form that share a predominant lattice orientation. Due to vdW epitaxial growth many nuclei grow as perfectly aligned crystals and coalesce to form large (tens of microns), single-crystal flakes. Through theoretical investigationsmore » of interlayer energetics, and measurements of preferred orientations by atomic-resolution STEM and electron diffraction, a 10.9 interlayer rotation of the GaSe lattice with respect to the underlying graphene is found to be the most energetically preferred vdW heterostructure with the largest binding energy and the longest-range ordering. These GaSe/Gr vdW heterostructures exhibit an enhanced Raman E 2 1g band of monolayer GaSe along with highly-quenched photoluminescence due to strong charge transfer. Despite the very large lattice mismatch of GaSe/Gr through vdW epitaxy, the predominant orientation control and convergent formation of large single-crystal flakes demonstrated here is promising for the scalable synthesis of large-area vdW heterostructures for the development of new optical and optoelectronic devices.« less

Fast Atomic-Scale Elemental Mapping of Crystalline Materials by STEM Energy-Dispersive X-Ray Spectroscopy Achieved with Thin Specimens [Fast Atomic-Scale Chemical Imaging of Crystalline Materials by STEM Energy-Dispersive X-ray Spectroscopy Achieved with Thin Specimens].

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

Lu, Ping; Yuan, Renliang; Zuo, Jian Min

Abstract Elemental mapping at the atomic-scale by scanning transmission electron microscopy (STEM) using energy-dispersive X-ray spectroscopy (EDS) provides a powerful real-space approach to chemical characterization of crystal structures. However, applications of this powerful technique have been limited by inefficient X-ray emission and collection, which require long acquisition times. Recently, using a lattice-vector translation method, we have shown that rapid atomic-scale elemental mapping using STEM-EDS can be achieved. This method provides atomic-scale elemental maps averaged over crystal areas of ~few 10 nm 2with the acquisition time of ~2 s or less. Here we report the details of this method, and, inmore » particular, investigate the experimental conditions necessary for achieving it. It shows, that in addition to usual conditions required for atomic-scale imaging, a thin specimen is essential for the technique to be successful. Phenomenological modeling shows that the localization of X-ray signals to atomic columns is a key reason. The effect of specimen thickness on the signal delocalization is studied by multislice image simulations. The results show that the X-ray localization can be achieved by choosing a thin specimen, and the thickness of less than about 22 nm is preferred for SrTiO 3in [001] projection for 200 keV electrons.« less

Fast Atomic-Scale Elemental Mapping of Crystalline Materials by STEM Energy-Dispersive X-Ray Spectroscopy Achieved with Thin Specimens [Fast Atomic-Scale Chemical Imaging of Crystalline Materials by STEM Energy-Dispersive X-ray Spectroscopy Achieved with Thin Specimens].

DOE PAGES

Lu, Ping; Yuan, Renliang; Zuo, Jian Min

2017-02-23

Abstract Elemental mapping at the atomic-scale by scanning transmission electron microscopy (STEM) using energy-dispersive X-ray spectroscopy (EDS) provides a powerful real-space approach to chemical characterization of crystal structures. However, applications of this powerful technique have been limited by inefficient X-ray emission and collection, which require long acquisition times. Recently, using a lattice-vector translation method, we have shown that rapid atomic-scale elemental mapping using STEM-EDS can be achieved. This method provides atomic-scale elemental maps averaged over crystal areas of ~few 10 nm 2with the acquisition time of ~2 s or less. Here we report the details of this method, and, inmore » particular, investigate the experimental conditions necessary for achieving it. It shows, that in addition to usual conditions required for atomic-scale imaging, a thin specimen is essential for the technique to be successful. Phenomenological modeling shows that the localization of X-ray signals to atomic columns is a key reason. The effect of specimen thickness on the signal delocalization is studied by multislice image simulations. The results show that the X-ray localization can be achieved by choosing a thin specimen, and the thickness of less than about 22 nm is preferred for SrTiO 3in [001] projection for 200 keV electrons.« less

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

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.

In situ differential reflectance spectroscopy of thin crystalline films of PTCDA on different substrates

NASA Astrophysics Data System (ADS)

Proehl, Holger; Nitsche, Robert; Dienel, Thomas; Leo, Karl; Fritz, Torsten

2005-04-01

We report an investigation of the excitonic properties of thin crystalline films of the archetypal organic semiconductor PTCDA (3,4,9,10-perylenetetracarboxylic dianhydride) grown on poly- and single crystalline surfaces. A sensitive setup capable of measuring the optical properties of ultrathin organic molecular crystals via differential reflectance spectroscopy (DRS) is presented. This tool allows to carry out measurements in situ, i.e., during the actual film growth, and over a wide spectral range, even on single crystalline surfaces with high symmetry or metallic surfaces, where widely used techniques like reflection anisotropy spectroscopy (RAS) or fluorescence excitation spectroscopy fail. The spectra obtained by DRS resemble mainly the absorption of the films if transparent substrates are used, which simplifies the analysis. In the case of mono- to multilayer films of PTCDA on single crystalline muscovite mica(0001) and Au(111) substrates, the formation of the solid state absorption from monomer to dimer and further to crystal-like absorption spectra can be monitored.

Origin of dielectric relaxor behavior in PVDF-based copolymer and terpolymer films

NASA Astrophysics Data System (ADS)

Pramanick, Abhijit; Osti, Naresh C.; Jalarvo, Niina; Misture, Scott T.; Diallo, Souleymane Omar; Mamontov, Eugene; Luo, Y.; Keum, Jong-Kahk; Littrell, Ken

2018-04-01

Relaxor ferroelectrics exhibit frequency-dispersion of their dielectric permittivity peak as a function of temperature, the origin of which has been widely debated. Microscopic understanding of such behavior for polymeric ferroelectrics has presented new challenges since unlike traditional ceramic ferroelectrics, dielectric relaxation in polymers is a consequence of short-range molecular dynamics that are difficult to measure directly. Here, through careful analysis of atomic-level H-atom dynamics as determined by Quasi-elastic Neutron Scattering (QENS), we show that short-range molecular dynamics within crystalline domains cannot explain the macroscopic frequency-dispersion of dielectric properties observed in prototypical polyvinylidene-fluoride (PVDF)-based relaxor ferroelectrics. Instead, from multiscale quantitative microstructural characterization, a clear correlation between the amount of crystalline-amorphous interfaces and dielectric relaxation is observed, which indicates that such interfaces play a central role. These results provide critical insights into the role of atomic and microscopic structures towards relaxor behavior in ferroelectric polymers, which will be important for their future design.

An atomic finite element model for biodegradable polymers. Part 2. A model for change in Young's modulus due to polymer chain scission.

PubMed

Gleadall, Andrew; Pan, Jingzhe; Kruft, Marc-Anton

2015-11-01

Atomic simulations were undertaken to analyse the effect of polymer chain scission on amorphous poly(lactide) during degradation. Many experimental studies have analysed mechanical properties degradation but relatively few computation studies have been conducted. Such studies are valuable for supporting the design of bioresorbable medical devices. Hence in this paper, an Effective Cavity Theory for the degradation of Young's modulus was developed. Atomic simulations indicated that a volume of reduced-stiffness polymer may exist around chain scissions. In the Effective Cavity Theory, each chain scission is considered to instantiate an effective cavity. Finite Element Analysis simulations were conducted to model the effect of the cavities on Young's modulus. Since polymer crystallinity affects mechanical properties, the effect of increases in crystallinity during degradation on Young's modulus is also considered. To demonstrate the ability of the Effective Cavity Theory, it was fitted to several sets of experimental data for Young's modulus in the literature. Copyright © 2015 Elsevier Ltd. All rights reserved.

CIT-7, a crystalline, molecular sieve with pores bounded by 8 and 10-membered rings

DOE PAGES

Schmidt, Joel E.; Xie, Dan; Rea, Thomas; ...

2015-01-23

A new crystalline molecular sieve, denoted CIT-7, is synthesized using an imidazolium-based diquaternary organic structure directing agent (OSDA). The framework structure is determined from a combination of rotation electron diffraction and synchrotron X-ray powder diffraction data. The structure has 10 crystallographically unique tetrahedral atoms (T-atoms) in the unit cell, and can be described as an ordered arrangement of the [4 25 46 2] mtw building unit and a previously unreported [4 45 2] building unit. The framework contains a 2-dimensional pore system that is bounded by 10 T-atom rings (10-ring, 5.1 Å × 6.2 Å opening) that are connected withmore » oval 8-rings (2.9 Å × 5.5 Å opening) through medium-sized cavities (~7.9 Å) at the channel intersections. CIT-7 can be synthesized over a broad range of compositions including pure-silica and heteroatom, e.g., aluminosilicate and titanosilicate, containing variants.« less

Atomic-scale and pit-free flattening of GaN by combination of plasma pretreatment and time-controlled chemical mechanical polishing

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

Deng, Hui; Endo, Katsuyoshi; Yamamura, Kazuya, E-mail: yamamura@upst.eng.osaka-u.ac.jp

2015-08-03

Chemical mechanical polishing (CMP) combined with atmospheric-pressure plasma pretreatment was applied to a GaN (0001) substrate. The irradiation of a CF{sub 4}-containing plasma was proven to be very useful for modifying the surface of GaN. When CMP was conducted on a plasma-irradiated surface, a modified layer of GaF{sub 3} acted as a protective layer on GaN by preventing the formation of etch pits. Within a short duration (8 min) of CMP using a commercially available CeO{sub 2} slurry, an atomically flat surface with a root mean square (rms) roughness of 0.11 nm was obtained. Moreover, etch pits, which are inevitably introduced inmore » conventional CMP, could not be observed at the dislocation sites on the polished GaN surface. It was revealed that CMP combined with the plasma pretreatment was very effective for obtaining a pit-free and atomically flat GaN surface.« less

Single-step synthesis of crystalline h-BN quantum- and nanodots embedded in boron carbon nitride films

NASA Astrophysics Data System (ADS)

Matsoso, Boitumelo J.; Ranganathan, Kamalakannan; Mutuma, Bridget K.; Lerotholi, Tsenolo; Jones, Glenn; Coville, Neil J.

2017-03-01

Herein we report on the synthesis and characterization of novel crystalline hexagonal boron nitride (h-BN) quantum- and nanodots embedded in large-area boron carbon nitride (BCN) films. The films were grown on a Cu substrate by an atmospheric pressure chemical vapour deposition technique. Methane, ammonia, and boric acid were used as precursors for C, N and B to grow these few atomic layer thick uniform films. We observed that both the size of the h-BN quantum/nanodots and thickness of the BCN films were influenced by the vaporization temperature of boric acid as well as the H3BO3 (g) flux over the Cu substrate. These growth conditions were easily achieved by changing the position of the solid boric acid in the reactor with respect to the Cu substrate. Atomic force microscope (AFM) and TEM analyses show a variation in the h-BN dot size distribution, ranging from nanodots (˜224 nm) to quantum dots (˜11 nm) as the B-source is placed further away from the Cu foil. The distance between the B-source and the Cu foil gave an increase in the C atomic composition (42 at% C-65 at% C) and a decrease in both B and N contents (18 at% B and 14 at% N to 8 at% B and 7 at% N). UV-vis absorption spectra showed a higher band gap energy for the quantum dots (5.90 eV) in comparison with the nanodots (5.68 eV) due to a quantum confinement effect. The results indicated that the position of the B-source and its reaction with ammonia plays a significant role in controlling the nucleation of the h-BN quantum- and nanodots. The films are proposed to be used in solar cells. A mechanism to explain the growth of h-BN quantum/nanodots in BCN films is reported.

Characterization and corrosion behaviour of CoNi alloys obtained by mechanical alloying

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

Olvera, S.; Universidad Autónoma de Madrid, Facultad de Ciencias, Departamento de Química-Física Aplicada, 28049 Madrid; Sánchez-Marcos, J.

2014-07-01

CoNi alloys including Co{sub 30}Ni{sub 70}, Co{sub 50}Ni{sub 50} and Co{sub 70}Ni{sub 30} were prepared via mechanical alloying using Co and Ni powders. The crystallinity and short-range order were studied using X-ray diffraction and X-ray absorption spectroscopy. The results show that the milling process increases the number of vacancies, especially around the Co atoms, while the milling time decreases the crystalline size and enhances the crystallinity. X-ray photoelectron spectroscopy was used to characterise the chemical composition of the samples surface. The magnetic properties were analysed using zero-field cooling, field cooling and a magnetic hysteresis loops. The magnetic saturation moment ismore » approximately 1.05 μ{sub B}/atom; this value decreases with the mechanical alloying time, and it is proportional to the cobalt concentration. The polarization and impedance curves in different media (NaCl, H{sub 2}SO{sub 4} and NaOH) showed similar corrosion resistance values. The corrosion resistance increased in the order NaCl, H{sub 2}SO{sub 4} and NaOH. A good passivation layer was formed in NaOH due to the cobalt and nickel oxides on the particle surfaces. - Highlights: • Ni{sub x}Co{sub 100-x} alloys were synthesized by mechanical alloying • Milling time decrease size and enhances crystallinity. • Oxygen is not present in a significant percentage in bulk but is detected on the surface. • Magnetic saturation moment is 1.05 mB/atom and decrease with mechanical allowing time • Corrosion resistance is higher in NaOH than in NaCl or HCl solutions.« less

Li-Ion Localization and Energetics as a Function of Anode Structure.

PubMed

McNutt, Nicholas W; McDonnell, Marshall; Rios, Orlando; Keffer, David J

2017-03-01

In this work, we study the effect of carbon composite anode structure on the localization and energetics of Li-ions. A computational molecular dynamics study is combined with experimental results from neutron scattering experiments to understand the effect of composite density, crystallite size, volume fraction of crystalline carbon, and ion loading on the nature of ion storage in novel, lignin-derived composite materials. In a recent work, we demonstrated that these carbon composites display a fundamentally different mechanism for Li-ion storage than traditional graphitic anodes. The edges of the crystalline and amorphous fragments of aromatic carbon that exist in these composites are terminated by hydrogen atoms, which play a crucial role in adsorption. In this work, we demonstrate how differences in composite structure due to changes in the processing conditions alter the type and extent of the interface between the amorphous and crystalline domains, thus impacting the nature of Li-ion storage. The effects of structural properties are evaluated using a suite of pair distribution functions as well as an original technique to extract archetypal structures, in the form of three-dimensional atomic density distributions, from highly disordered systems. The energetics of Li-ion binding are understood by relating changes in the energy and charge distributions to changes in structural properties. The distribution of Li-ion energies reveals that some structures lead to greater chemisorption, while others have greater physisorption. Carbon composites with a high volume fraction of small crystallites demonstrate the highest ion storage capacity because of the high interfacial area between the crystalline and amorphous domains. At these interfaces, stable H atoms, terminating the graphitic crystallites, provide favorable sites for reversible Li adsorption.

Traffic jams reduce hydrolytic efficiency of cellulase on cellulose surface.

PubMed

Igarashi, Kiyohiko; Uchihashi, Takayuki; Koivula, Anu; Wada, Masahisa; Kimura, Satoshi; Okamoto, Tetsuaki; Penttilä, Merja; Ando, Toshio; Samejima, Masahiro

2011-09-02

A deeper mechanistic understanding of the saccharification of cellulosic biomass could enhance the efficiency of biofuels development. We report here the real-time visualization of crystalline cellulose degradation by individual cellulase enzymes through use of an advanced version of high-speed atomic force microscopy. Trichoderma reesei cellobiohydrolase I (TrCel7A) molecules were observed to slide unidirectionally along the crystalline cellulose surface but at one point exhibited collective halting analogous to a traffic jam. Changing the crystalline polymorphic form of cellulose by means of an ammonia treatment increased the apparent number of accessible lanes on the crystalline surface and consequently the number of moving cellulase molecules. Treatment of this bulky crystalline cellulose simultaneously or separately with T. reesei cellobiohydrolase II (TrCel6A) resulted in a remarkable increase in the proportion of mobile enzyme molecules on the surface. Cellulose was completely degraded by the synergistic action between the two enzymes.

Point defects in the 1 T' and 2 H phases of single-layer MoS2: A comparative first-principles study

NASA Astrophysics Data System (ADS)

Pizzochero, Michele; Yazyev, Oleg V.

2017-12-01

The metastable 1 T' phase of layered transition metal dichalcogenides has recently attracted considerable interest due to electronic properties, possible topological phases, and catalytic activity. We report a comprehensive theoretical investigation of intrinsic point defects in the 1 T' crystalline phase of single-layer molybdenum disulfide (1 T'-MoS2 ) and provide comparison to the well-studied semiconducting 2 H phase. Based on density functional theory calculations, we explore a large number of configurations of vacancy, adatom, and antisite defects and analyze their atomic structure, thermodynamic stability, and electronic and magnetic properties. The emerging picture suggests that, under thermodynamic equilibrium, 1 T'-MoS2 is more prone to hosting lattice imperfections than the 2 H phase. More specifically, our findings reveal that the S atoms that are closer to the Mo atomic plane are the most reactive sites. Similarly to the 2 H phase, S vacancies and adatoms in 1 T'-MoS2 are very likely to occur while Mo adatoms and antisites induce local magnetic moments. Contrary to the 2 H phase, Mo vacancies in 1 T'-MoS2 are expected to be an abundant defect due to the structural relaxation that plays a major role in lowering the defect formation energy. Overall, our study predicts that the realization of high-quality flakes of 1 T'-MoS2 should be carried out under very careful laboratory conditions but at the same time the facile defects introduction can be exploited to tailor physical and chemical properties of this polymorph.

Growth and Brilliant Photo-Emission of Crystalline Hexagonal Column of Alq3 Microwires

PubMed Central

Kim, Seokho; Kim, Do Hyoung; Choi, Jinho; Lee, Hojin; Kim, Sun-Young; Park, Jung Woon; Park, Dong Hyuk

2018-01-01

We report the growth and nanoscale luminescence characteristics of 8-hydroxyquinolinato aluminum (Alq3) with a crystalline hexagonal column morphology. Pristine Alq3 nanoparticles (NPs) were prepared using a conventional reprecipitation method. Crystal hexagonal columns of Alq3 were grown by using a surfactant-assisted self-assembly technique as an adjunct to the aforementioned reprecipitation method. The formation and structural properties of the crystalline and non-crystalline Alq3 NPs were analyzed with scanning electron microscopy and X-ray diffraction. The nanoscale photoluminescence (PL) characteristics and the luminescence color of the Alq3 single NPs and their crystal microwires (MWs) were evaluated from color charge-coupled device images acquired using a high-resolution laser confocal microscope. In comparison with the Alq3 NPs, the crystalline MWs exhibited a very bright and sharp emission. This enhanced and sharp emission from the crystalline Alq3 single MWs originated from effective π-π stacking of the Alq3 molecules due to strong interactions in the crystalline structure. PMID:29565306

Synthesis of borophenes: Anisotropic, two-dimensional boron polymorphs

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

Mannix, A. J.; Zhou, X. -F.; Kiraly, B.

At the atomic-cluster scale, pure boron is markedly similar to carbon, forming simple planar molecules and cage-like fullerenes. Theoretical studies predict that two-dimensional (2D) boron sheets will adopt an atomic configuration similar to that of boron atomic clusters. We synthesized atomically thin, crystalline 2D boron sheets (i.e., borophene) on silver surfaces under ultrahigh-vacuum conditions. Atomic-scale characterization, supported by theoretical calculations, revealed structures reminiscent of fused boron clusters with multiple scales of anisotropic, out-of-plane buckling. Unlike bulk boron allotropes, borophene shows metallic characteristics that are consistent with predictions of a highly anisotropic, 2D metal.

Characterization of aluminum nitride based films with high resolution X-ray fluorescence spectroscopy

NASA Astrophysics Data System (ADS)

Anagnostopoulos, D. F.; Siozios, A.; Patsalas, P.

2018-02-01

X-ray fluorescence spectra of Al based films are measured, using a lab-scale wavelength dispersive flat crystal spectrometer. Various structures of AlN films were studied, like single layered, capped, stratified, nanostructured, crystalline, or amorphous. By optimizing the set-up for enhanced energy resolution and detection efficiency, the measured line shapes of Κα, Kβ, and KLL radiative Auger transitions are shown to be adequately detailed to allow chemical characterization. The chemistry identification is based on the pattern comparison of the emitted line shape from the chemically unknown film and the reference line shapes from standard materials, recorded under identical experimental conditions. The ultimate strength of lab-scale high resolution X-ray fluorescence spectroscopy on film analysis is verified, in cases that ordinary applied techniques like X-ray photoelectron and X-ray diffraction fail, while the characterization refers to the non-destructive determination of the bulk properties of the film and not to its surface, as the probed depth is in the micrometer range.

Seedless Growth of Bismuth Nanowire Array via Vacuum Thermal Evaporation

PubMed Central

Liu, Mingzhao; Nam, Chang-Yong; Zhang, Lihua

2015-01-01

Here a seedless and template-free technique is demonstrated to scalably grow bismuth nanowires, through thermal evaporation in high vacuum at RT. Conventionally reserved for the fabrication of metal thin films, thermal evaporation deposits bismuth into an array of vertical single crystalline nanowires over a flat thin film of vanadium held at RT, which is freshly deposited by magnetron sputtering or thermal evaporation. By controlling the temperature of the growth substrate the length and width of the nanowires can be tuned over a wide range. Responsible for this novel technique is a previously unknown nanowire growth mechanism that roots in the mild porosity of the vanadium thin film. Infiltrated into the vanadium pores, the bismuth domains (~ 1 nm) carry excessive surface energy that suppresses their melting point and continuously expels them out of the vanadium matrix to form nanowires. This discovery demonstrates the feasibility of scalable vapor phase synthesis of high purity nanomaterials without using any catalysts. PMID:26709727

Lattice instability and elastic response of metastable Mo1-xSix thin films

NASA Astrophysics Data System (ADS)

Fillon, A.; Jaouen, C.; Michel, A.; Abadias, G.; Tromas, C.; Belliard, L.; Perrin, B.; Djemia, Ph.

2013-11-01

We present a detailed experimental study on Mo1-xSix thin films, an archetypal alloy system combining metallic and semiconductor materials. The correlations between structure and elastic response are comprehensively investigated. We focus on assessing trends for understanding the evolution of elastic properties upon Si alloying in relation to the structural state (crystalline vs amorphous), bonding character (metallic vs covalent), and local atomic environment. By combining picosecond ultrasonics and Brillouin light scattering techniques, a complete set of effective elastic constants and mechanical moduli (B, G, E) is provided in the whole compositional range, covering bcc solid solutions (x < 0.20) and the amorphous phase (0.20 < x < 1.0). A softening of the shear and Young moduli and a concomitant decrease of the Debye temperature is revealed for crystalline alloys, with a significant drop being observed at x ˜ 0.2 corresponding to the limit of crystal lattice stability. Amorphous alloys exhibit a more complex elastic response, related to variations in coordination number, atomic volume, and bonding state, depending on Si content. Finally, distinct evolutions of the G/B ratio as a function of Cauchy pressure are reported for crystalline and amorphous alloys, enabling us to identify signatures of ductility vs brittleness in the features of the local atomic environment. This work paves the way to design materials with improved mechanical properties by appropriate chemical substitution or impurity incorporation during thin-film growth.