Phase diagrams of vortex matter with multi-scale inter-vortex interactions in layered superconductors.

PubMed

Meng, Qingyou; Varney, Christopher N; Fangohr, Hans; Babaev, Egor

2017-01-25

It was recently proposed to use the stray magnetic fields of superconducting vortex lattices to trap ultracold atoms for building quantum emulators. This calls for new methods for engineering and manipulating of the vortex states. One of the possible routes utilizes type-1.5 superconducting layered systems with multi-scale inter-vortex interactions. In order to explore the possible vortex states that can be engineered, we present two phase diagrams of phenomenological vortex matter models with multi-scale inter-vortex interactions featuring several attractive and repulsive length scales. The phase diagrams exhibit a plethora of phases, including conventional 2D lattice phases, five stripe phases, dimer, trimer, and tetramer phases, void phases, and stable low-temperature disordered phases. The transitions between these states can be controlled by the value of an applied external field.

Cs2Bi(PO4)(WO4)

PubMed Central

Terebilenko, Kateryna V.; Zatovsky, Igor V.; Baumer, Vyacheslav N.; Slobodyanik, Nikolay S.

2009-01-01

Dicaesium bis­muth(III) phosphate(V) tungstate(VI), Cs2Bi(PO4)(WO4), has been synthesized during complex investigation in a molten pseudo-quaternary Cs2O–Bi2O3–P2O5–WO3 system. It is isotypic with K2Bi(PO4)(WO4). The three-dimensional framework is built up from [Bi(PO4)(WO4)] nets, which are organized by adhesion of [BiPO4] layers and [WO4] tetra­hedra above and below of those layers. The inter­stitial space is occupied by Cs atoms. Bi, W and P atoms lie on crystallographic twofold axes. PMID:21577386

Crystal structure of tetra­aqua­(5,5′-dimethyl-2,2′-bipyridyl-κ2 N,N′)iron(II) sulfate

PubMed Central

Belamri, Yamine; Setifi, Fatima; Francuski, Bojana M.; Novaković, Sladjana B.; Zouaoui, Setifi

2014-01-01

In the title compound, [Fe(C12H12N2)(H2O)4]SO4, the central FeII ion is coordinated by two N atoms from the 5,5′-dimethyl-2,2′-bi­pyridine ligand and four water O atoms in a distorted octa­hedral geometry. The Fe—O coordination bond lengths vary from 2.080 (3) to 2.110 (3) Å, while the two Fe—N coordination bonds have practically identical lengths [2.175 (3) and 2.177 (3) Å]. The chelating N—Fe—N angle of 75.6 (1)° shows the largest deviation from an ideal octa­hedral geometry; the other coordination angles deviate from ideal values by 0.1 (1) to 9.1 (1)°. O—H⋯O hydrogen bonding between the four aqua ligands of the cationic complex and four O-atom acceptors of the anion leads to the formation of layers parallel to the ab plane. Neighbouring layers further inter­act by means of C—H⋯O and π–π inter­actions involving the laterally positioned bi­pyridine rings. The perpen­dicular distance between π–π inter­acting rings is 3.365 (2) Å, with a centroid–centroid distance of 3.702 (3) Å. PMID:25552988

Towards lightweight and flexible high performance nanocrystalline silicon solar cells through light trapping and transport layers

NASA Astrophysics Data System (ADS)

Gray, Zachary R.

This thesis investigates ways to enhance the efficiency of thin film solar cells through the application of both novel nano-element array light trapping architectures and nickel oxide hole transport/electron blocking layers. Experimental results independently demonstrate a 22% enhancement in short circuit current density (JSC) resulting from a nano-element array light trapping architecture and a ˜23% enhancement in fill factor (FF) and ˜16% enhancement in open circuit voltage (VOC) resulting from a nickel oxide transport layer. In each case, the overall efficiency of the device employing the light trapping or transport layer was superior to that of the corresponding control device. Since the efficiency of a solar cell scales with the product of JSC, FF, and VOC, it follows that the results of this thesis suggest high performance thin film solar cells can be realized in the event light trapping architectures and transport layers can be simultaneously optimized. The realizations of these performance enhancements stem from extensive process optimization for numerous light trapping and transport layer fabrication approaches. These approaches were guided by numerical modeling techniques which will also be discussed. Key developments in this thesis include (1) the fabrication of nano-element topographies conducive to light trapping using various fabrication approaches, (2) the deposition of defect free nc-Si:H onto structured topographies by switching from SiH4 to SiF 4 PECVD gas chemistry, and (3) the development of the atomic layer deposition (ALD) growth conditions for NiO. Keywords: light trapping, nano-element array, hole transport layer, electron blocking layer, nickel oxide, nanocrystalline silicon, aluminum doped zinc oxide, atomic layer deposition, plasma enhanced chemical vapor deposition, electron beam lithography, ANSYS HFSS.

Towards All-Inorganic Transport Layers for Wide-Band-Gap Formamidinium Lead Bromide-Based Planar Photovoltaics

DOE PAGES

Subbiah, Anand S.; Mahuli, Neha; Agarwal, Sumanshu; ...

2017-07-21

Hybrid perovskite photovoltaic devices heavily rely on the use of organic (rather than inorganic) charge-transport layers on top of a perovskite absorber layer because of difficulties in depositing inorganic materials on top of these fragile absorber layers. However, in comparison to the unstable and expensive organic transport materials, inorganic charge-transport layers provide improved charge transport and stability to the device architecture. Here, we report photovoltaic devices using all-inorganic transport layers in a planar p-i-n junction device configuration using formamidinium lead tribromide (FAPbBr 3) as an absorber. Efficient planar devices are obtained through atomic layer deposition of nickel oxide and sputteredmore » zinc oxide as hole- and electron-transport materials, respectively. Using only inorganic charge-transport layers resulted in planar FAPbBr 3 devices with a power conversion efficiency of 6.75% at an open-circuit voltage of 1.23 V. In conclusion, the transition of planar FAPbBr 3 devices making from all-organic towards all-inorganic charge-transport layers is studied in detail.« less

Towards All-Inorganic Transport Layers for Wide-Band-Gap Formamidinium Lead Bromide-Based Planar Photovoltaics

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

Subbiah, Anand S.; Mahuli, Neha; Agarwal, Sumanshu

Hybrid perovskite photovoltaic devices heavily rely on the use of organic (rather than inorganic) charge-transport layers on top of a perovskite absorber layer because of difficulties in depositing inorganic materials on top of these fragile absorber layers. However, in comparison to the unstable and expensive organic transport materials, inorganic charge-transport layers provide improved charge transport and stability to the device architecture. Here, we report photovoltaic devices using all-inorganic transport layers in a planar p-i-n junction device configuration using formamidinium lead tribromide (FAPbBr 3) as an absorber. Efficient planar devices are obtained through atomic layer deposition of nickel oxide and sputteredmore » zinc oxide as hole- and electron-transport materials, respectively. Using only inorganic charge-transport layers resulted in planar FAPbBr 3 devices with a power conversion efficiency of 6.75% at an open-circuit voltage of 1.23 V. In conclusion, the transition of planar FAPbBr 3 devices making from all-organic towards all-inorganic charge-transport layers is studied in detail.« less

1,2-Diiodo-4,5-dimethyl­benzene

PubMed Central

Hathaway, Bruce A.; Kilgore, Uriah J.; Bond, Marcus R.

2009-01-01

The structure of the title compound, C8H8I2, conforms closely to the mm2 symmetry expected for the free mol­ecule and is the first reported structure of a diiodo­dimethyl­benzene. Repulsion by neighboring I atoms and the neighboring methyl groups opposite to them results in a slight elongation of the mol­ecule along the approximate twofold rotation axis that bis­ects the ring between the two I atoms. In the extended structure, the mol­ecules form inversion-related pairs which are organized in approximately hexa­gonal close-packed layers and the layers then stacked so that mol­ecules in neighboring layers abut head-to-tail in a manner that optimizes dipole–dipole inter­actions. PMID:21583089

Machine learnt bond order potential to investigate the low thermal conductivity of stanene nanostructures

NASA Astrophysics Data System (ADS)

Cherukara, Mathew; Narayanan, Badri; Kinaci, Alper; Sasikumar, Kiran; Gray, Stephen; Chan, Maria; Sankaranarayanan, Subramanian

The growth of stanene on a Bi2Te3\\ substrate has engendered a great deal of interest, in part due to stanene's predicted exotic properties. In particular, stanene shows promise in topological insulation, large-gap 2D quantum spin hall states, lossless electrical conduction, enhanced thermoelectricity, and topological superconductivity. However, atomistic investigations of growth mechanisms (needed to guide synthesis), phonon transport (crucial for designing thermoelectrics), and thermo-mechanical behavior of stanene are scarce. This paucity is primarily due to the lack of inter-atomic potentials that can accurately capture atomic interactions in stanene. To address this, we have developed a machine learnt bond-order potential (BOP) based on Tersoff's formalism that can accurately capture bond breaking/formation events, structure, energetics, thermodynamics, thermal conductivity, and mechanical properties of single layer tin, using a training set derived from density functional theory calculations. Finally, we employed our newly developed BOP to study anisotropy in thermal conductivity of stanene sheets, temperature induced rippling, as well as dependence of anharmonicity and thermal conductivity on temperature.

Nanoscale Probing of Electrical Signals in Biological Systems

DTIC Science & Technology

2012-03-18

Membranes Anodized aluminum oxide ( AAO ) is an ideal prototype substrate for studying ion transport through nanoporous membranes . For optimal...electrochemical microscopy, scanning ion conductance microscopy, nanoporous membranes , anodized aluminum oxide , atomic layer deposition, focused ion beam...capacity. This approach utilizes atomic layer deposition (ALD) of a thin conformal Ir film into a nanoporous anodized aluminum oxide (

Nano-soldering to single atomic layer

DOEpatents

Girit, Caglar O [Berkeley, CA; Zettl, Alexander K [Kensington, CA

2011-10-11

A simple technique to solder submicron sized, ohmic contacts to nanostructures has been disclosed. The technique has several advantages over standard electron beam lithography methods, which are complex, costly, and can contaminate samples. To demonstrate the soldering technique graphene, a single atomic layer of carbon, has been contacted, and low- and high-field electronic transport properties have been measured.

OEDGE modeling for the planned tungsten ring experiment on DIII-D

DOE PAGES

Elder, J. David; Stangeby, Peter C.; Abrams, Tyler W.; ...

2017-04-19

The OEDGE code is used to model tungsten erosion and transport for DIII-D experiments with toroidal rings of high-Z metal tiles. Such modeling is needed for both experimental and diagnostic design to have estimates of the expected core and edge tungsten density and to understand the various factors contributing to the uncertainties in these calculations. OEDGE simulations are performed using the planned experimental magnetic geometries and plasma conditions typical of both L-mode and inter-ELM H-mode discharges in DIII-D. OEDGE plasma reconstruction based on specific representative discharges for similar geometries is used to determine the plasma conditions applied to tungsten plasmamore » impurity simulations. We developed a new model for tungsten erosion in OEDGE which imports charge-state resolved carbon impurity fluxes and impact energies from a separate OEDGE run which models the carbon production, transport and deposition for the same plasma conditions as the tungsten simulations. Furthermore, these values are then used to calculate the gross tungsten physical sputtering due to carbon plasma impurities which is then added to any sputtering by deuterium ions; tungsten self-sputtering is also included. The code results are found to be dependent on the following factors: divertor geometry and closure, the choice of cross-field anomalous transport coefficients, divertor plasma conditions (affecting both tungsten source strength and transport), the choice of tungsten atomic physics data used in the model (in particular sviz(Te) for W-atoms), and the model of the carbon flux and energy used for 2 calculating the tungsten source due to sputtering. The core tungsten density is found to be of order 10 15 m -3 (excluding effects of any core transport barrier and with significant variability depending on the other factors mentioned) with density decaying into the scrape off layer.« less

Atomistic investigation of the structural, transport, and mechanical properties of Cu-Zr metallic glasses

NASA Astrophysics Data System (ADS)

Kumar, Mohit

The unique set of mechanical and magnetic properties possessed by metallic glasses has attracted a lot of recent scientific and technological interest. The development of new metallic glass alloys with improved manufacturability, enhanced properties and higher ductility relies on the fundamental understanding of the interconnections between their atomic structure, glass forming ability (GFA), transport properties, and elastic and plastic deformation mechanisms. This thesis is focused on finding these atomic structure-property relationships in Cu-Zr BMGs using molecular dynamics simulations. In the first study described herein, molecular dynamics simulations of the rapid solidification process over the Cu-Zr compositional domain were conducted to explore inter-dependencies of atomic transport and fragility, elasticity and structural ordering, and GFA. The second study investigated the atomic origins of serration events, which is the characteristic plastic deformation behaviour in BMGs. The combined results of this work suggest that GFA and ductility of metallic glasses could be compositionally tuned.

Persistent mobility edges and anomalous quantum diffusion in order-disorder separated quantum films

NASA Astrophysics Data System (ADS)

Zhong, Jianxin; Stocks, G. Malcolm

2007-01-01

A concept of order-disorder separated quantum films is proposed for the design of ultrathin quantum films of a few atomic layers thick with unconventional transport properties. The concept is demonstrated through studying an atomic bilayer comprised of an ordered layer and a disordered layer. Without the disordered layer or the ordered layer, the system is a conducting two-dimensional (2D) crystal or an insulating disordered 2D electron system. Without the order-disorder phase separation, a disordered bilayer is insulating under large disorder. In an order-disorder separated atomic bilayer, however, we show that the system behaves remarkably different from conventional ordered or disordered electron systems, exhibiting metal-insulator transitions with persistent mobility edges and superdiffusive anomalous quantum diffusion.

Electronic transport properties of graphene doped by gallium.

PubMed

Mach, J; Procházka, P; Bartošík, M; Nezval, D; Piastek, J; Hulva, J; Švarc, V; Konečný, M; Kormoš, L; Šikola, T

2017-10-13

In this work we present the effect of low dose gallium (Ga) deposition (<4 ML) performed in UHV (10 -7 Pa) on the electronic doping and charge carrier scattering in graphene grown by chemical vapor deposition. In situ graphene transport measurements performed with a graphene field-effect transistor structure show that at low Ga coverages a graphene layer tends to be strongly n-doped with an efficiency of 0.64 electrons per one Ga atom, while the further deposition and Ga cluster formation results in removing electrons from graphene (less n-doping). The experimental results are supported by the density functional theory calculations and explained as a consequence of distinct interaction between graphene and Ga atoms in case of individual atoms, layers, or clusters.

Electronic transport properties of graphene doped by gallium

NASA Astrophysics Data System (ADS)

Mach, J.; Procházka, P.; Bartošík, M.; Nezval, D.; Piastek, J.; Hulva, J.; Švarc, V.; Konečný, M.; Kormoš, L.; Šikola, T.

2017-10-01

In this work we present the effect of low dose gallium (Ga) deposition (<4 ML) performed in UHV (10-7 Pa) on the electronic doping and charge carrier scattering in graphene grown by chemical vapor deposition. In situ graphene transport measurements performed with a graphene field-effect transistor structure show that at low Ga coverages a graphene layer tends to be strongly n-doped with an efficiency of 0.64 electrons per one Ga atom, while the further deposition and Ga cluster formation results in removing electrons from graphene (less n-doping). The experimental results are supported by the density functional theory calculations and explained as a consequence of distinct interaction between graphene and Ga atoms in case of individual atoms, layers, or clusters.

How thin barrier metal can be used to prevent Co diffusion in the modern integrated circuits?

NASA Astrophysics Data System (ADS)

Dixit, Hemant; Konar, Aniruddha; Pandey, Rajan; Ethirajan, Tamilmani

2017-11-01

In modern integrated circuits (ICs), billions of transistors are connected to each other via thin metal layers (e.g. copper, cobalt, etc) known as interconnects. At elevated process temperatures, inter-diffusion of atomic species can occur among these metal layers, causing sub-optimal performance of interconnects, which may lead to the failure of an IC. Thus, typically a thin barrier metal layer is used to prevent the inter-diffusion of atomic species within interconnects. For ICs with sub-10 nm transistors (10 nm technology node), the design rule (thickness scaling) demands the thinnest possible barrier layer. Therefore, here we investigate the critical thickness of a titanium-nitride (TiN) barrier that can prevent the cobalt diffusion using multi-scale modeling and simulations. First, we compute the Co diffusion barrier in crystalline and amorphous TiN with the nudged elastic band method within first-principles density functional theory simulations. Later, using the calculated activation energy barriers, we quantify the Co diffusion length in the TiN metal layer with the help of kinetic Monte Carlo simulations. Such a multi-scale modelling approach yields an exact critical thickness of the metal layer sufficient to prevent the Co diffusion in IC interconnects. We obtain a diffusion length of a maximum of 2 nm for a typical process of thermal annealing at 400 °C for 30 min. Our study thus provides useful physical insights for the Co diffusion in the TiN layer and further quantifies the critical thickness (~2 nm) to which the metal barrier layer can be thinned down for sub-10 nm ICs.

Transport properties of ultrathin black phosphorus on hexagonal boron nitride

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

Doganov, Rostislav A.; Özyilmaz, Barbaros; Department of Physics, National University of Singapore, 2 Science Drive 3, 117542 Singapore

2015-02-23

Ultrathin black phosphorus, or phosphorene, is a two-dimensional material that allows both high carrier mobility and large on/off ratios. Similar to other atomic crystals, like graphene or layered transition metal dichalcogenides, the transport behavior of few-layer black phosphorus is expected to be affected by the underlying substrate. The properties of black phosphorus have so far been studied on the widely utilized SiO{sub 2} substrate. Here, we characterize few-layer black phosphorus field effect transistors on hexagonal boron nitride—an atomically smooth and charge trap-free substrate. We measure the temperature dependence of the field effect mobility for both holes and electrons and explainmore » the observed behavior in terms of charged impurity limited transport. We find that in-situ vacuum annealing at 400 K removes the p-doping of few-layer black phosphorus on both boron nitride and SiO{sub 2} substrates and reduces the hysteresis at room temperature.« less

Ballistic vs. diffusive heat transfer across nanoscopic films of layered crystals

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

Shen, Meng; Keblinski, Pawel, E-mail: keblip@rpi.edu

2014-04-14

We use non-equilibrium molecular dynamics to study the heat transfer mechanism across sandwich interfacial structures of Si/n-atomic-layers/Si, with 1 ≤ n ≤ 20 and atomic layers composed of WSe{sub 2} and/or graphene. In the case of WSe{sub 2} sheets, we observe that the thermal resistance of the sandwich structure is increasing almost linearly with the number of WSe{sub 2} sheets, n, indicating a diffusive phonon transport mechanism. By contrast in the case of n graphene layers, the interfacial thermal resistance is more or less independent on the number of layers for 1 ≤ n ≤ 10, and is associated with ballistic phonon transport mechanism. We attribute the diffusivemore » heat transfer mechanism across WSe{sub 2} sheets to abundant low frequency and low group velocity optical modes that carry most of the heat across the interface. By contrast, in graphene, acoustic modes dominate the thermal transport across the interface and render a ballistic heat flow mechanism.« less

Scalable quantum computer architecture with coupled donor-quantum dot qubits

DOEpatents

Schenkel, Thomas; Lo, Cheuk Chi; Weis, Christoph; Lyon, Stephen; Tyryshkin, Alexei; Bokor, Jeffrey

2014-08-26

A quantum bit computing architecture includes a plurality of single spin memory donor atoms embedded in a semiconductor layer, a plurality of quantum dots arranged with the semiconductor layer and aligned with the donor atoms, wherein a first voltage applied across at least one pair of the aligned quantum dot and donor atom controls a donor-quantum dot coupling. A method of performing quantum computing in a scalable architecture quantum computing apparatus includes arranging a pattern of single spin memory donor atoms in a semiconductor layer, forming a plurality of quantum dots arranged with the semiconductor layer and aligned with the donor atoms, applying a first voltage across at least one aligned pair of a quantum dot and donor atom to control a donor-quantum dot coupling, and applying a second voltage between one or more quantum dots to control a Heisenberg exchange J coupling between quantum dots and to cause transport of a single spin polarized electron between quantum dots.

2-[(4-Chloro­phen­yl)selan­yl]-3,4-di­hydro-2H-benzo[h]chromene-5,6-dione: crystal structure and Hirshfeld analysis

PubMed Central

Prado, Karinne E.; Name, Luccas L.; Jotani, Mukesh M.

2017-01-01

The title organoselenium compound, C19H13ClO3Se {systematic name: 2-[(4-chloro­phen­yl)selan­yl]-2H,3H,4H,5H,6H-naphtho­[1,2-b]pyran-5,6-dione}, has the substituted 2-pyranyl ring in a half-chair conformation with the methyl­ene-C atom bound to the methine-C atom being the flap atom. The dihedral angle between the two aromatic regions of the mol­ecule is 9.96 (9)° and indicates a step-like conformation. An intra­molecular Se⋯O inter­action of 2.8122 (13) Å is noted. In the crystal, π–π contacts between naphthyl rings [inter-centroid distance = 3.7213 (12) Å] and between naphthyl and chloro­benzene rings [inter-centroid distance = 3.7715 (13) Å], along with C—Cl⋯π(chloro­benzene) contacts, lead to supra­molecular layers parallel to the ab plane, which are connected into a three-dimensional architecture via methyl­ene-C—H⋯O(carbon­yl) inter­actions. The contributions of these and other weak contacts to the Hirshfeld surface is described. PMID:28638659

Electron transport in NH3/NO2 sensed buckled antimonene

NASA Astrophysics Data System (ADS)

Srivastava, Anurag; Khan, Md. Shahzad; Ahuja, Rajeev

2018-04-01

The structural and electronic properties of buckled antimonene have been analysed using density functional theory based ab-initio approach. Geometrical parameters in terms of bond length and bond angle are found close to the single ruffle mono-layer of rhombohedral antimony. Inter-frontier orbital analyses suggest localization of lone pair electrons at each atomic centre. Phonon dispersion along with high symmetry point of Brillouin zone does not signify any soft mode. With an electronic band gap of 1.8eV, the quasi-2D nano-surface has been further explored for NH3/NO2 molecules sensing and qualities of interaction between NH3/NO2 gas and antimonene scrutinized in terms of electronic charges transfer. A current-voltage characteristic has also been analysed, using Non Equilibrium Green's function (NEGF), for antimonene, in presence of incoming NH3/NO2 molecules.

MTP: An atomic multicast transport protocol

NASA Technical Reports Server (NTRS)

Freier, Alan O.; Marzullo, Keith

1990-01-01

Multicast transport protocol (MTP); a reliable transport protocol that utilizes the multicast strategy of applicable lower layer network architectures is described. In addition to transporting data reliably and efficiently, MTP provides the client synchronization necessary for agreement on the receipt of data and the joining of the group of communicants.

Diaqua­(2,2′-bipyridine-κ2 N,N′)bis­(perchlorato-κO)copper(II)

PubMed Central

Damous, Maamar; Hamlaoui, Meriem; Bouacida, Sofiane; Merazig, Hocine; Daran, Jean-Claude

2011-01-01

The central CuN2O4 motif of the title compound, [Cu(ClO4)2(C10H8N2)(H2O)2], exhibits a Jahn–Teller-distorted octa­hedral geometry around the metal atom, showing a considerably long Cu—O bond distance of 2.5058 (12) Å towards the second perchlorate group, giving a (4 + 1+1)-type coordination mode. In the crystal, the components are linked via inter­molecular O—H⋯O hydrogen bonds, forming layers parallel to (001). Additional stabilization within these layers is provided by π–π [centroid–centroid distances of 3.7848 (9)–4.4231 (9) Å] stacking inter­actions. PMID:21754328

Secular Change and Inter-annual Variability of the Gulf Stream Position, 1993-2013, 70°-55°W

NASA Astrophysics Data System (ADS)

Bisagni, J. J.; Gangopadhyay, A.

2016-12-01

The Gulf Stream (GS) is the northeastward-flowing surface limb of the Atlantic Ocean meridional overturning circulation (AMOC) "conveyer belt" that flows towards Europe and the Nordic Seas. Changes in the GS position after its separation from the coast at Cape Hatteras, i.e., from 75°W to 50°W, may be key to understanding the AMOC, sea level variability and ecosystem behavior along the east coast of North America. In this study we compare secular change and inter-annual variability (IAV) of annual mean Gulf Stream North Wall (GSNW) position with equator-ward Labrador Current (LC) transport along the southwestern Grand Banks near 52° W using 21 years (1993-2013) of satellite altimeter data. Results at 70°, 65°, 60° and 55° W show a southward secular trend for the GSNW, decreasing to the west. IAV of de-trended GSNW position residuals also decreases to the west. The long-term secular trend of annual mean upper layer LC transport increases near 52° W. Furthermore, IAV of LC transport residuals near 52° W is significantly correlated with GSNW position residuals at 55° W at a lag of +1-year. Spectral analysis reveals inter-annual peaks at 5-7 years and 2-3 years for the North Atlantic Oscillation (NAO), GSNW (65°-55°W) and LC transport for 1993-2013. A volume calculation using the LC rms residual of +1.04 Sv near 52° W results in an estimated GSNW residual of 79 km, or 63% of the observed 125.6 km (1.13°) rms value at 55° W. A similar volume calculation using the positive long-term, upper-layer LC transport trend accounts for 68% of the observed southward shift of the GSNW over the 1993-2013 period. Our work provides observational evidence of direct interaction between the upper layers of the sub-polar and sub-tropical gyres within the North Atlantic over secular and inter-annual time scales as suggested by previous workers.

Crystal structure of 2-((1E)-{2-[bis-(2-methyl-benzyl-sulfan-yl)methyl-idene]hydrazin-1-yl-idene}meth-yl)-6-meth-oxy-phenol.

PubMed

Yusof, Enis Nadia Md; Ravoof, Thahira Begum S A; Tahir, Mohamed Ibrahim Mohamed; Tiekink, Edward R T

2015-04-01

In the title compound, C25H26N2O2S2, the central CN2S2 atoms are almost coplanar (r.m.s. deviation = 0.0058 Å). One phenyl ring clearly lies to one side of the central plane, while the other is oriented in the plane but splayed. Despite the different relative orientations, the phenyl rings form similar dihedral angles of 64.90 (3) and 70.06 (3)° with the central plane, and 63.28 (4)° with each other. The benzene ring is twisted with respect to the central plane, forming a dihedral angle of 13.17 (7)°. The S2C=N, N-N and N-N=C bond lengths of 1.2919 (19), 1.4037 (17) and 1.2892 (19) Å, respectively, suggest limited conjugation over these atoms; the configuration about the N-N=C bond is E. An intra-molecular O-H⋯N hydrogen bond is noted. In the crystal, phen-yl-meth-oxy C-H⋯O and phen-yl-phenyl C-H⋯π inter-actions lead to supra-molecular double chains parallel to the b axis. These are connected into a layer via meth-yl-phenyl C-H⋯π inter-actions, and layers stack along the a axis, being connected by weak π-π inter-actions between phenyl rings [inter-centroid distance = 3.9915 (9) Å] so that a three-dimensional architecture ensues.

Crystal structure of (2,2′-bi­pyridine-κ2 N,N′)bis­(3,5-di-tert-butyl-o-benzo­quinonato-κ2 O,O′)ruthenium(II)

PubMed Central

Ali, Akram; Potaskalov, Vadim A.

2017-01-01

In the title mononuclear complex, [Ru(C14H20O2)2(C10H8N2)], the RuII ion has a distorted octa­hedral coordination environment defined by two N atoms of the chelating 2,2′-bi­pyridine ligand and four O atoms from two 3,5-di-tert-butyl-o-benzo­quinone ligands. In the crystal, the complex mol­ecules are linked by inter­molecular C—H⋯O hydrogen bonds and π–π stacking inter­actions between the 2,2′-bi­pyridine ligands [centroid–centroid distance = 3.538 (3) Å], resulting in a layer structure extending parallel to the ab plane. PMID:28316832

Transport properties for a mixture of the ablation products C, C2, and C3

NASA Technical Reports Server (NTRS)

Biolsi, L.; Fenton, J.; Owenson, B.

1981-01-01

The ablation of carbon-phenolic heat shields upon entry into the atmosphere of one of the outer planets leads to the injection of large amounts of C, C2, and C3 into the shock layer. These species must be included in the calculation of transport properties in the shock layer. The kinetic theory of gases has been used to obtain accurate results for the transport properties of monatomic carbon. The Hulburt-Hirschelder potential, the most accurate general purpose atom-atom potential for states with an attractive minimum, was used to represent such states and repulsive states were represented by fitting quantum mechanical potential energy curves with the exponential repulsive potential. These results were orientation averaged according to the peripheral force model to obtain transport collision integrals for the C-C2 and C2-C2 interaction. Results for C3 were obtained by ignoring the presence of the central carbon atom. The thermal conductivity, viscosity, and diffusion coefficients for pure C, C2, and C3, and for mixtures of these gases, were then calculated from 1000 K - 25,000 K.

Poly[[aqua­(μ2-oxalato)(μ2-2-oxido­pyridinium-3-carboxylato)holmium(III)] monohydrate

PubMed Central

Zhu, Hui-Lan; Lai, Hui-Ling; Han, Lu; Luo, Yi-Fan; Zeng, Rong-Hua

2009-01-01

In the title complex, {[Ho(C2O4)(C6H4NO3)(H2O)]·(H2O)}n, the HoIII ion is coordinated by three O atoms from two 2-oxidopyridinium-3-carboxylate ligands, four O atoms from two oxalate ligands and one water mol­ecule in a distorted bicapped trigonal-prismatic geometry. The 2-oxidopyridin­ium-3-carboxylate and oxalate ligands link the HoIII ions into a layer in (100). These layers are further connected by inter­molecular O—H⋯O hydrogen bonds involving the coordinated water mol­ecules to assemble a three-dimensional supra­molecular network. The uncoordin­ated water mol­ecule is involved in N—H⋯O and O—H⋯O hydrogen bonds within the layer. PMID:21577741

Phonon conductivity metrics for compact, linked-cage, layered, and filled-cage crystals, using ab initio, molecular dynamics and Boltzmann transport treatments

NASA Astrophysics Data System (ADS)

Huang, Baoling

Atomic-level thermal transport in compact, layered, linked-cage, and filled-cage crystals is investigated using a multiscale approach, combines the ab initio calculation, molecular dynamics (MD), Boltzman transport equations (BTE), and the kinetic theory. These materials are of great interests in energy storage, transport, and conversion. The structural metrics of phonon conductivity of these crystals are then explored. An atomic structure-based model is developed for the understanding the relationship between the atomic structure and phonon transport in compact crystals at high temperatures. The elemental electronegativity, element mass, and the arrangement of bonds are found to be the dominant factors to determine the phonon conductivity. As an example of linked-cage crystals, the phonon conductivity of MOF-5 is investigated over a wide temperature range using MD simulations and the Green-Kubo method. The temperature dependence of the thermal conductivity of MOF-5 is found to be weak at high temperatures, which results from the suppression of the long-range acoustic phonon transport by the special linked-cage structure. The mean free path of the majority of phonons in MOF-5 is limited by the cage size. The phonon and electron transport in layered Bi2Te3 structure are investigated using the first-principle calculations, MD, and BTE. Strong anisotropy has been found for both phonon and electron transport due to the special layered structure. The long-range acoustic phonons dominate the phonon transport with a strong temperature and direction dependence. Temperature dependence of the energy gap and appropriate modelling of relaxation times are found to be important for the prediction of the electrical transport in the intrinsic regime. The scattering by the acoustic, optical, and polar-optical phonons are found to dominate the electron transport. For filled skutterudite structure, strong coupling between the filler and the host is found, which contradicts the traditional "rattler" concept. The interatomic bonds of the host are significantly affected by the filler. It is shown that without changing the interatomic potentials for the host, the filler itself can not result in a lower phonon conductivity for the filled structure. It is also found that the behavior of partially-filled skutterudites can be better understood by treating the partially-filled structure as a solid solution of the empty structure and fully-filled structure. The combination of theoretical-analysis methods used in this work, provides for comparative insight into the role of atomic structure on the phonon transport in a variety of crystals used in energy storage, transport, and conversion.

Atomistic modeling of alternating access of a mitochondrial ADP/ATP membrane transporter with molecular simulations

PubMed Central

Hayashi, Shigehiko

2017-01-01

The mitochondrial ADP/ATP carrier (AAC) is a membrane transporter that exchanges a cytosolic ADP for a matrix ATP. Atomic structures in an outward-facing (OF) form which binds an ADP from the intermembrane space have been solved by X-ray crystallography, and revealed their unique pseudo three-fold symmetry fold which is qualitatively different from pseudo two-fold symmetry of most transporters of which atomic structures have been solved. However, any atomic-level information on an inward-facing (IF) form, which binds an ATP from the matrix side and is fixed by binding of an inhibitor, bongkrekic acid (BA), is not available, and thus its alternating access mechanism for the transport process is unknown. Here, we report an atomic structure of the IF form predicted by atomic-level molecular dynamics (MD) simulations of the alternating access transition with a recently developed accelerating technique. We successfully obtained a significantly stable IF structure characterized by newly formed well-packed and -organized inter-domain interactions through the accelerated simulations of unprecedentedly large conformational changes of the alternating access without a prior knowledge of the target protein structure. The simulation also shed light on an atomistic mechanism of the strict transport selectivity of adenosine nucleotides over guanosine and inosine ones. Furthermore, the IF structure was shown to bind ATP and BA, and thus revealed their binding mechanisms. The present study proposes a qualitatively novel view of the alternating access of transporters having the unique three-fold symmetry in atomic details and opens the way for rational drug design targeting the transporter in the dynamic functional cycle. PMID:28727843

Atomic layer deposition modified track-etched conical nanochannels for protein sensing.

PubMed

Wang, Ceming; Fu, Qibin; Wang, Xinwei; Kong, Delin; Sheng, Qian; Wang, Yugang; Chen, Qiang; Xue, Jianming

2015-08-18

Nanopore-based devices have recently become popular tools to detect biomolecules at the single-molecule level. Unlike the long-chain nucleic acids, protein molecules are still quite challenging to detect, since the protein molecules are much smaller in size and usually travel too fast through the nanopore with poor signal-to-noise ratio of the induced transport signals. In this work, we demonstrate a new type of nanopore device based on atomic layer deposition (ALD) Al2O3 modified track-etched conical nanochannels for protein sensing. These devices show very promising properties of high protein (bovine serum albumin) capture rate with well time-resolved transport signals and excellent signal-to-noise ratio for the transport events. Also, a special mechanism involving transient process of ion redistribution inside the nanochannel is proposed to explain the unusual biphasic waveshapes of the current change induced by the protein transport.

Evaluating the transport layer of the ALFA framework for the Intel® Xeon Phi™ Coprocessor

NASA Astrophysics Data System (ADS)

Santogidis, Aram; Hirstius, Andreas; Lalis, Spyros

2015-12-01

The ALFA framework supports the software development of major High Energy Physics experiments. As part of our research effort to optimize the transport layer of ALFA, we focus on profiling its data transfer performance for inter-node communication on the Intel Xeon Phi Coprocessor. In this article we present the collected performance measurements with the related analysis of the results. The optimization opportunities that are discovered, help us to formulate the future plans of enabling high performance data transfer for ALFA on the Intel Xeon Phi architecture.

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

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

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

2015-03-21

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

4-[(1-Benzyl-1H-1,2,3-triazol-4-yl)meth-oxy]benzene-1,2-dicarbo-nitrile: crystal structure, Hirshfeld surface analysis and energy-minimization calculations.

PubMed

Shamsudin, Norzianah; Tan, Ai Ling; Young, David J; Jotani, Mukesh M; Otero-de-la-Roza, A; Tiekink, Edward R T

2016-04-01

In the solid state, the title compound, C18H13N5O, adopts a conformation whereby the phenyl ring and meth-oxy-benzene-1,2-dicarbo-nitrile residue (r.m.s. deviation of the 12 non-H atoms = 0.041 Å) lie to opposite sides of the central triazolyl ring, forming dihedral angles of 79.30 (13) and 64.59 (10)°, respectively; the dihedral angle between the outer rings is 14.88 (9)°. This conformation is nearly 7 kcal mol(-1) higher in energy than the energy-minimized structure which has a syn disposition of the outer rings, enabling intra-molecular π-π inter-actions. In the crystal, methyl-ene-C-H⋯N(triazol-yl) and carbo-nitrile-N⋯π(benzene) inter-actions lead to supra-molecular chains along the a axis. Supra-molecular layers in the ab plane arise as the chains are connected by benzene-C-H⋯N(carbo-nitrile) inter-actions; layers stack with no directional inter-actions between them. The specified inter-molecular contacts along with other, weaker contributions to the supra-molecular stabilization are analysed in a Hirshfeld surface analysis.

Piezophototronic Effect in Single-Atomic-Layer MoS2 for Strain-Gated Flexible Optoelectronics.

PubMed

Wu, Wenzhuo; Wang, Lei; Yu, Ruomeng; Liu, Yuanyue; Wei, Su-Huai; Hone, James; Wang, Zhong Lin

2016-10-01

Strain-gated flexible optoelectronics are reported based on monolayer MoS 2 . Utilizing the piezoelectric polarization created at the metal-MoS 2 interface to modulate the separation/transport of photogenerated carriers, the piezophototronic effect is applied to implement atomic-layer-thick phototransistor. Coupling between piezoelectricity and photogenerated carriers may enable the development of novel optoelectronics. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Crystal structure of a mixed-ligand dinuclear Ba-Zn complex with 2-meth-oxy-ethanol having tri-phenyl-acetate and chloride bridges.

PubMed

Utko, Józef; Sobocińska, Maria; Dobrzyńska, Danuta; Lis, Tadeusz

2015-07-01

The dinuclear barium-zinc complex, μ-chlorido-1:2κ(2) Cl:Cl-chlorido-2κCl-bis-(2-meth-oxy-ethanol-1κO)bis-(2-meth-oxy-ethanol-1κ(2) O,O')bis-(μ-tri-phenyl-acetato-1:2κ(2) O:O')bariumzinc, [BaZn(C20H15O2)2Cl2(C3H8O2)4], has been synthesized by the reaction of barium tri-phenyl-acetate, anhydrous zinc chloride and 2-meth-oxy-ethanol in the presence of toluene. The barium and zinc metal cations in the dinuclear complex are linked via one chloride anion and carboxyl-ate O atoms of the tri-phenyl-acetate ligands, giving a Ba⋯Zn separation of 3.9335 (11) Å. The irregular nine-coordinate BaO8Cl coordination centres comprise eight O-atom donors, six of them from 2-meth-oxy-ethanol ligands (four from two bidentate O,O'-chelate inter-actions and two from monodentate inter-actions), two from bridging tri-phenyl-acetate ligands and one from a bridging Cl donor. The distorted tetra-hedral coordination sphere of zinc comprises two O-atom donors from the tri-phenyl-acetate ligands and two Cl donors (one bridging and one terminal). In the crystal, O-H⋯Cl, O-H⋯O and C-H⋯Cl inter-molecular inter-actions form a layered structure, lying parallel to (001).

4-Amino-N-(3-meth­oxy­pyrazin-2-yl)benzene­sulfonamide

PubMed Central

Bruni, Bruno; Coran, Silvia A.; Bartolucci, Gianluca; Di Vaira, Massimo

2010-01-01

The overall mol­ecular geometry of the title compound, C11H12N4O3S, is bent, with a dihedral angle of 89.24 (5)° between the best planes through the two aromatic rings. Each mol­ecule behaves as a hydrogen-bond donor toward three different mol­ecules, through its amidic and the two aminic H atoms, and it behaves as a hydrogen-bond acceptor from two other mol­ecules via one of its sulfonamidic O atoms. In the crystal, mol­ecules linked by N—H⋯N and N—H⋯O hydrogen bonds form kinked layers parallel to (001), adjacent layers being connected by van der Waals inter­actions. PMID:21587634

The Xpress Transfer Protocol (XTP): A tutorial (expanded version)

NASA Technical Reports Server (NTRS)

Sanders, Robert M.; Weaver, Alfred C.

1990-01-01

The Xpress Transfer Protocol (XTP) is a reliable, real-time, light weight transfer layer protocol. Current transport layer protocols such as DoD's Transmission Control Protocol (TCP) and ISO's Transport Protocol (TP) were not designed for the next generation of high speed, interconnected reliable networks such as fiber distributed data interface (FDDI) and the gigabit/second wide area networks. Unlike all previous transport layer protocols, XTP is being designed to be implemented in hardware as a VLSI chip set. By streamlining the protocol, combining the transport and network layers and utilizing the increased speed and parallelization possible with a VLSI implementation, XTP will be able to provide the end-to-end data transmission rates demanded in high speed networks without compromising reliability and functionality. This paper describes the operation of the XTP protocol and in particular, its error, flow and rate control; inter-networking addressing mechanisms; and multicast support features, as defined in the XTP Protocol Definition Revision 3.4.

Ge auto-doping and out-diffusion in InGaP grown on Ge substrate and their effects on the ordering of InGaP

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

Wu, Hong-Ming; Ho, Hao-I; Tsai, Shi-Jane

2016-03-21

We report on the Ge auto-doping and out-diffusion in InGaP epilayer with Cu-Pt ordering grown on 4-in. Ge substrate. Ge profiles determined from secondary ion mass spectrometry indicate that the Ge out-diffusion depth is within 100 nm. However, the edge of the wafer suffers from stronger Ge gas-phase auto-doping than the center, leading to ordering deterioration in the InGaP epilayer. In the edge, we observed a residual Cu-Pt ordering layer left beneath the surface, suggesting that the ordering deterioration takes place after the deposition rather than during the deposition and In/Ga inter-diffusion enhanced by Ge vapor-phase auto-doping is responsible for themore » deterioration. We thus propose a di-vacancy diffusion model, in which the amphoteric Ge increases the di-vacancy density, resulting in a Ge density dependent diffusion. In the model, the In/Ga inter-diffusion and Ge out-diffusion are realized by the random hopping of In/Ga host atoms and Ge atoms to di-vacancies, respectively. Simulation based on this model well fits the Ge out-diffusion profiles, suggesting its validity. By comparing the Ge diffusion coefficient obtained from the fitting and the characteristic time constant of ordering deterioration estimated from the residual ordering layer, we found that the hopping rates of Ge and the host atoms are in the same order of magnitude, indicating that di-vacancies are bound in the vicinity of Ge atoms.« less

Transport in ultrathin gold films decorated with magnetic Gd atoms

NASA Astrophysics Data System (ADS)

Alemani, Micol; Helgren, Erik; Hugel, Addison; Hellman, Frances

2008-03-01

We have performed four-probe transport measurements of ultrathin Au films decorated with Gd ad-atoms. The samples were prepared by quench condensation, i.e., sequential evaporation on a cryogenically cooled substrate under UHV conditions while monitoring the film thickness and resistance. Electrically continuous Au films at thickness of about 2 mono-layers of material are grown on an amorphous Ge wetting layer. The quench condensation method provides a sensitive control on the sample growth process, allowing us to tune the morphological and electrical configuration of the system. The ultrathin gold films develop from an insulating to a metallic state as a function of film thickness. The temperature dependence of the Au conductivity for different thickness is studied. It evolves from hopping transport for the insulating films, to a ln T dependence for thicker films. For gold films in the insulating regime we found a decreasing resistance by adding Gd. This is in agreement with a decreasing tunneling barrier height between metallic atoms. The Gd magnetic moments are randomly oriented for isolated atoms. This magnetic disorder leads to scattering of the charge carriers and a reduced conductivity compared to nonmagnetic materials.

Crystal structure of 2-((1E)-{2-[bis­(2-methyl­benzyl­sulfan­yl)methyl­idene]hydrazin-1-yl­idene}meth­yl)-6-meth­oxy­phenol

PubMed Central

Yusof, Enis Nadia Md; Ravoof, Thahira Begum S. A.; Tahir, Mohamed Ibrahim Mohamed; Tiekink, Edward R. T.

2015-01-01

In the title compound, C25H26N2O2S2, the central CN2S2 atoms are almost coplanar (r.m.s. deviation = 0.0058 Å). One phenyl ring clearly lies to one side of the central plane, while the other is oriented in the plane but splayed. Despite the different relative orientations, the phenyl rings form similar dihedral angles of 64.90 (3) and 70.06 (3)° with the central plane, and 63.28 (4)° with each other. The benzene ring is twisted with respect to the central plane, forming a dihedral angle of 13.17 (7)°. The S2C=N, N—N and N—N=C bond lengths of 1.2919 (19), 1.4037 (17) and 1.2892 (19) Å, respectively, suggest limited conjugation over these atoms; the configuration about the N—N=C bond is E. An intra­molecular O—H⋯N hydrogen bond is noted. In the crystal, phen­yl–meth­oxy C—H⋯O and phen­yl–phenyl C—H⋯π inter­actions lead to supra­molecular double chains parallel to the b axis. These are connected into a layer via meth­yl–phenyl C—H⋯π inter­actions, and layers stack along the a axis, being connected by weak π–π inter­actions between phenyl rings [inter-centroid distance = 3.9915 (9) Å] so that a three-dimensional architecture ensues. PMID:26029435

Node-controlled allocation of mineral elements in Poaceae.

PubMed

Yamaji, Naoki; Ma, Jian Feng

2017-10-01

Mineral elements taken up by the roots will be delivered to different organs and tissues depending on their requirements. In Poaceae, this selective distribution is mainly mediated in the nodes, which have highly developed and fully organized vascular systems. Inter-vascular transfer of mineral elements from enlarged vascular bundles to diffuse vascular bundles is required for their preferential distribution to developing tissues and reproductive organs. A number of transporters involved in this inter-vascular transfer processes have been identified mainly in rice. They are localized at the different cell layers and form an efficient machinery within the node. Furthermore, some these transporters show rapid response to the environmental changes of mineral elements at the protein level. In addition to the node-based transporters, distinct nodal structures including enlarged xylem area, folded plasma membrane of xylem transfer cells and presence of an apoplastic barrier are also required for the efficient inter-vascular transfer. Manipulation of node-based transporters will provide a novel breeding target to improve nutrient use efficiency, productivity, nutritional value and safety in cereal crops. Copyright © 2017 Elsevier Ltd. All rights reserved.

Interrelated structures of the transport shock and collisional relaxation layer in a multitemperature, multilevel ionized gas

NASA Technical Reports Server (NTRS)

Vinolo, A. R.; Clarke, J. H.

1973-01-01

The gas dynamic structures of the transport shock and the downstream collisional relaxation layer are evaluated for partially ionized monatomic gases. Elastic and inelastic collisional nonequilibrium effects are taken into consideration. In the microscopic model of the atom, three electronic levels are accounted for. By using an asymptotic technique, the shock morphology is found on a continuum flow basis. This procedure gives two distinct layers in which the nonequilibrium effects to be considered are different. A transport shock appears as the inner solution to an outer collisional relaxation layer. The results show four main interesting points: (1) on structuring the transport shock, ionization and excitation rates must be included in the formulation, since the flow is not frozen with respect to the population of the different electronic levels; (2) an electron temperature precursor appears at the beginning of the transport shock; (3) the collisional layer is rationally reduced to quadrature for special initial conditions, which (4) are obtained from new Rankine-Hugoniot relations for the inner shock.

Ethyl 5-amino-1-[(4-methyl­phen­yl)sulfon­yl]-1H-pyrazole-4-carboxyl­ate

PubMed Central

Elgazwy, Abdel-Sattar S. Hamad; Nassar, Ibrahim F.; Jones, Peter G.

2013-01-01

In the title mol­ecule, C13H15N3O4S, the benzene and pyrazole rings are inclined to each other at 77.48 (3)°. Two amino H atoms are involved in bifurcated hydrogen bonds, viz. intra­molecular N—H⋯O and inter­molecular N—H⋯O(N). The inter­molecular hydrogen bonds link the mol­ecules related by translation in [100] into chains. A short distance of 3.680 (3) Å between the centroids of benzene and pyrazole rings from neighbouring mol­ecules shows the presence of π–π inter­actions, which link the hydrogen-bonded chains into layers parallel to the ab plane. PMID:24427020

Crystal structure of 2-(1,3-dioxoindan-2-yl)iso-quinoline-1,3,4-trione.

PubMed

Ghalib, Raza Murad; Chidan Kumar, C S; Hashim, Rokiah; Sulaiman, Othman; Fun, Hoong-Kun

2015-01-01

In the title iso-quinoline-1,3,4-trione derivative, C18H9NO5, the five-membered ring of the indane fragment adopts an envelope conformation with the nitro-gen-substituted C atom being the flap. The planes of the indane benzene ring and the iso-quinoline-1,3,4-trione ring make a dihedral angle of 82.06 (6)°. In the crystal, mol-ecules are linked into chains extending along the bc plane via C-H⋯O hydrogen-bonding inter-actions, enclosing R 2 (2)(8) and R 2 (2)(10) loops. The chains are further connected by π-π stacking inter-ations, with centroid-to-centroid distances of 3.9050 (7) Å, forming layers parallel to the b axis.

Soldering to a single atomic layer

NASA Astrophysics Data System (ADS)

Girit, ćaǧlar Ö.; Zettl, A.

2007-11-01

The standard technique to make electrical contact to nanostructures is electron beam lithography. This method has several drawbacks including complexity, cost, and sample contamination. We present a simple technique to cleanly solder submicron sized, Ohmic contacts to nanostructures. To demonstrate, we contact graphene, a single atomic layer of carbon, and investigate low- and high-bias electronic transport. We set lower bounds on the current carrying capacity of graphene. A simple model allows us to obtain device characteristics such as mobility, minimum conductance, and contact resistance.

Soldering to a single atomic layer

NASA Astrophysics Data System (ADS)

Girit, Caglar; Zettl, Alex

2008-03-01

The standard technique to make electrical contact to nanostructures is electron beam lithography. This method has several drawbacks including complexity, cost, and sample contamination. We present a simple technique to cleanly solder submicron sized, Ohmic contacts to nanostructures. To demonstrate, we contact graphene, a single atomic layer of carbon, and investigate low- and high-bias electronic transport. We set lower bounds on the current carrying capacity of graphene. A simple model allows us to obtain device characteristics such as mobility, minimum conductance, and contact resistance.

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).

Stacking stability of MoS2 bilayer: An ab initio study

NASA Astrophysics Data System (ADS)

Tao, Peng; Guo, Huai-Hong; Yang, Teng; Zhang, Zhi-Dong

2014-10-01

The study of the stacking stability of bilayer MoS2 is essential since a bilayer has exhibited advantages over single layer MoS2 in many aspects for nanoelectronic applications. We explored the relative stability, optimal sliding path between different stacking orders of bilayer MoS2, and (especially) the effect of inter-layer stress, by combining first-principles density functional total energy calculations and the climbing-image nudge-elastic-band (CI-NEB) method. Among five typical stacking orders, which can be categorized into two kinds (I: AA, AB and II: AA', AB', A'B), we found that stacking orders with Mo and S superposing from both layers, such as AA' and AB, is more stable than the others. With smaller computational efforts than potential energy profile searching, we can study the effect of inter-layer stress on the stacking stability. Under isobaric condition, the sliding barrier increases by a few eV/(ucGPa) from AA' to AB', compared to 0.1 eV/(ucGPa) from AB to [AB]. Moreover, we found that interlayer compressive stress can help enhance the transport properties of AA'. This study can help understand why inter-layer stress by dielectric gating materials can be an effective means to improving MoS2 on nanoelectronic applications.

Tris(N-{bis­[meth­yl(phen­yl)amino]­phosphor­yl}benzene­sulfonamidato-κ2 O,O′)(1,10-phenanthroline-κ2 N,N′)lanthanum(III)

PubMed Central

Prytula-Kurkunova, Angelina Yu.; Trush, Victor A.; Dyakonenko, Viktoriya V.; Sliva, Tetyana Yu.; Amirkhanov, Vladimir M.

2017-01-01

The asymmetric unit of [La(C20H21N3O3PS)3(C12H8N2)] is created by one LaIII ion, three deprotonated N-{bis­[meth­yl(phen­yl)amino]­phosphor­yl}benzene­sulfonamidate (L −) ligands and one 1,10-phenanthroline (Phen) mol­ecule. Each LaIII ion is eight-coordinated (6O+2N) by three phosphoryl O atoms, three sulfonyl O atoms of three L − ligands and two N atoms of the chelating Phen ligand, leading to the formation of six- and five-membered metallacycles, respectively. The lanthanum coordination polyhedron has a bicapped trigonal–prismatic geometry. ‘Sandwich-like’ intra­molecular π–π stacking inter­actions are observed between the 1,10-phenanthroline ligand and two benzene rings of two different L − ligands. The phenyl rings of L − that are not involved in the stacking inter­actions show minor positional disorder. Mol­ecules form layers parallel to the (010) plane due to weak C—H⋯O inter­molecular hydrogen bonds. Unidentified highly disordered solvate mol­ecules that occupy ca 400 Å3 large voids have been omitted from the refinement model. PMID:28775887

4-[(1-Benzyl-1H-1,2,3-triazol-4-yl)meth­oxy]benzene-1,2-dicarbo­nitrile: crystal structure, Hirshfeld surface analysis and energy-minimization calculations

PubMed Central

Shamsudin, Norzianah; Tan, Ai Ling; Young, David J.; Jotani, Mukesh M.; Otero-de-la-Roza, A.; Tiekink, Edward R. T.

2016-01-01

In the solid state, the title compound, C18H13N5O, adopts a conformation whereby the phenyl ring and meth­oxy–benzene-1,2-dicarbo­nitrile residue (r.m.s. deviation of the 12 non-H atoms = 0.041 Å) lie to opposite sides of the central triazolyl ring, forming dihedral angles of 79.30 (13) and 64.59 (10)°, respectively; the dihedral angle between the outer rings is 14.88 (9)°. This conformation is nearly 7 kcal mol−1 higher in energy than the energy-minimized structure which has a syn disposition of the outer rings, enabling intra­molecular π–π inter­actions. In the crystal, methyl­ene-C—H⋯N(triazol­yl) and carbo­nitrile-N⋯π(benzene) inter­actions lead to supra­molecular chains along the a axis. Supra­molecular layers in the ab plane arise as the chains are connected by benzene-C—H⋯N(carbo­nitrile) inter­actions; layers stack with no directional inter­actions between them. The specified inter­molecular contacts along with other, weaker contributions to the supra­molecular stabilization are analysed in a Hirshfeld surface analysis. PMID:27375890

Experimental observation of edge transport in graphene nanostructures

NASA Astrophysics Data System (ADS)

Kinikar, Amogh; Sai, T. Phanindra; Bhattacharyya, Semonti; Agarwala, Adhip; Biswas, Tathagata; Sarker, Sanjoy K.; Krishnamurthy, H. R.; Jain, Manish; Shenoy, Vijay B.; Ghosh, Arindam

The zizzag edges of graphene, whether single or few layers, host zero energy gapless states and are perfect 1D ballistic conductors. Conclusive observations of electrical conduction through edge states has been elusive. We report the observation of edge bound transport in atomic-scale constrictions of single and multilayer suspended graphene created stochastically by nanomechanical exfoliation of graphite. We observe that the conductance is quantized in near multiples of e2/h. Non-equilibrium transport shows a split zero bias anomaly and, the magneto-conductance is hysteretic; indicating that the electron transport is through spin polarized edge states in the presence of electron-electron interaction. Atomic force microscope scans on the graphite surface post exfoliation reveal that the final constriction is usually a single layer graphene with a constricting angle of 30o. Tearing along crystallographic angles suggests the tears occur along zigzag and armchair configurations with high fidelity of the edge morphology. We acknowledge the financial support from the DST, Government of India. SS acknowledges support from the NSF (DMR-1508680).

Mobility gap and quantum transport in a functionalized graphene bilayer

NASA Astrophysics Data System (ADS)

Missaoui, Ahmed; Jemaa Khabthani, Jouda; Jaidane, Nejm-Eddine; Mayou, Didier; Trambly de Laissardière, Guy

2018-05-01

In a Bernal graphene bilayer, carbon atoms belong to two inequivalent sublattices A and B, with atoms that are coupled to the other layer by bonds belonging to sublattice A and the other atoms belonging to sublattice B. We analyze the density of states and the conductivity of Bernal graphene bilayers when atoms of sublattice A or B only are randomly functionalized. We find that for a selective functionalization on sublattice B only, a mobility gap of the order of 0.5 eV is formed close to the Dirac energy at concentration of adatoms . In addition, at some other energies conductivity presents anomalous behaviors. We show that these properties are related to the bipartite structure of the graphene layer.

Labyrinthine flows across multilayer graphene-based membranes

NASA Astrophysics Data System (ADS)

Yoshida, Hiroaki

Graphene-based materials have recently found extremely wide applications for fluidic purposes thanks to remarkable developments in micro-/nano-fabrication techniques. In particular, high permeability and specific selectivity have been reported for these graphene-based membranes, such as the graphene-oxide membranes, with however controversial experimental results. There is therefore an urgent need to propose a theoretical framework of fluid transport in these architectures in order to rationalize the experimental results.In this presentation, we report a theoretical study of mass transport across multilayer graphene based membranes, which we benchmark by atomic-scale molecular dynamics. Specifically, we consider the water flow across multiple graphene layers with an inter-layer distance ranging from sub-nanometer to a few nanometers. The graphene layers have nanoslits aligned in a staggered fashion, and thus the water flows involve multiple twists and turns. We compare the continuum model predictions for the permeability with the lattice Boltzmann calculations and molecular dynamics simulations. The highlight is that, in spite of extreme confinement, the permeability across the graphene-based membrane is quantitatively predicted on the basis of a properly designed continuum model. The framework of this study constitutes a benchmark to which we compare favourably published experimental data.In addition, flow properties of a water-ethanol mixture are presented, demonstrating the possibility of a novel separation technique. While the membrane is permeable to both pure liquids, it exhibits a counter-intuitive ``self-semi-permeability'' to water in the presence of the mixture. This suggests a robust and versatile membrane-based separation method built on a pressure-driven reverse-osmosis process, which is considerably less energy consuming than distillation processes. The author acknowledges the ERC project Micromegas and the ANR projects BlueEnergy and Equip@Meso.

Efficient Planar Perovskite Solar Cells Using Passivated Tin Oxide as an Electron Transport Layer.

PubMed

Lee, Yonghui; Lee, Seunghwan; Seo, Gabseok; Paek, Sanghyun; Cho, Kyung Taek; Huckaba, Aron J; Calizzi, Marco; Choi, Dong-Won; Park, Jin-Seong; Lee, Dongwook; Lee, Hyo Joong; Asiri, Abdullah M; Nazeeruddin, Mohammad Khaja

2018-06-01

Planar perovskite solar cells using low-temperature atomic layer deposition (ALD) of the SnO 2 electron transporting layer (ETL), with excellent electron extraction and hole-blocking ability, offer significant advantages compared with high-temperature deposition methods. The optical, chemical, and electrical properties of the ALD SnO 2 layer and its influence on the device performance are investigated. It is found that surface passivation of SnO 2 is essential to reduce charge recombination at the perovskite and ETL interface and show that the fabricated planar perovskite solar cells exhibit high reproducibility, stability, and power conversion efficiency of 20%.

A 2:1 co-crystal of p-nitro-benzoic acid and N,N'-bis-(pyridin-3-ylmeth-yl)ethanedi-amide: crystal structure and Hirshfeld surface analysis.

PubMed

Syed, Sabrina; Halim, Siti Nadiah Abdul; Jotani, Mukesh M; Tiekink, Edward R T

2016-01-01

The title 2:1 co-crystal, 2C7H5NO4·C14H14N4O2, in which the complete di-amide mol-ecule is generated by crystallographic inversion symmetry, features a three-mol-ecule aggregate sustained by hydroxyl-O-H⋯N(pyrid-yl) hydrogen bonds. The p-nitro-benzoic acid mol-ecule is non-planar, exhibiting twists of both the carb-oxy-lic acid and nitro groups, which form dihedral angles of 10.16 (9) and 4.24 (4)°, respectively, with the benzene ring. The di-amide mol-ecule has a conformation approximating to a Z shape, with the pyridyl rings lying to either side of the central, almost planar di-amide residue (r.m.s. deviation of the eight atoms being 0.025 Å), and forming dihedral angles of 77.22 (6)° with it. In the crystal, three-mol-ecule aggregates are linked into a linear supra-molecular ladder sustained by amide-N-H⋯O(nitro) hydrogen bonds and orientated along [10-4]. The ladders are connected into a double layer via pyridyl- and benzene-C-H⋯O(amide) inter-actions, which, in turn, are connected into a three-dimensional architecture via π-π stacking inter-actions between pyridyl and benzene rings [inter-centroid distance = 3.6947 (8) Å]. An evaluation of the Hirshfeld surfaces confirm the importance of inter-molecular inter-actions involving oxygen atoms as well as the π-π inter-actions.

(2E,5E)-2,5-Bis(4-hy-droxy-3-meth-oxy-benzyl-idene)cyclo-penta-none ethanol monosolvate.

PubMed

Da'i, Muhammad; Yanuar, Arry; Meiyanto, Edy; Jenie, Umar Anggara; Supardjan, Amir Margono

2013-04-01

In the title structure, C21H20O5·C2H5OH, the curcumine-type mol-ecule has a double E conformation for the two benzyl-idene double bonds [C=C = 1.342 (4) and 1.349 (4) Å] and is nearly planar with respect to the non-H atoms (r.m.s. deviation from planarity = 0.069 Å). The two phenolic OH groups form bifurcated hydrogen bonds with intra-molecular branches to adjacent meth-oxy O atoms and inter-molecular branches to either a neighbouring mol-ecule or an ethanol solvent mol-ecule. The ethanol O atom donates a hydrogen bond to the keto O atom. These hydrogen bonds link the constituents into layers parallel to (101) in the crystal structure.

Transport mechanisms through PE-CVD coatings: influence of temperature, coating properties and defects on permeation of water vapour

NASA Astrophysics Data System (ADS)

Kirchheim, Dennis; Jaritz, Montgomery; Mitschker, Felix; Gebhard, Maximilian; Brochhagen, Markus; Hopmann, Christian; Böke, Marc; Devi, Anjana; Awakowicz, Peter; Dahlmann, Rainer

2017-03-01

Gas transport mechanisms through plastics are usually described by the temperature-dependent Arrhenius-model and compositions of several plastic layers are represented by the CLT. When it comes to thin films such as plasma-enhanced chemical vapour deposition (PE-CVD) or plasma-enhanced atomic layer deposition (PE-ALD) coatings on substrates of polymeric material, a universal model is lacking. While existing models describe diffusion through defects, these models presume that permeation does not occur by other means of transport mechanisms. This paper correlates the existing transport models with data from water vapour transmission experiments.

Helium interactions with alumina formed by atomic layer deposition show potential for mitigating problems with excess helium in spent nuclear fuel

NASA Astrophysics Data System (ADS)

Zhang, Shenli; Yu, Erick; Gates, Sean; Cassata, William S.; Makel, James; Thron, Andrew M.; Bartel, Christopher; Weimer, Alan W.; Faller, Roland; Stroeve, Pieter; Tringe, Joseph W.

2018-02-01

Helium gas accumulation from alpha decay during extended storage of spent fuel has potential to compromise the structural integrity the fuel. Here we report results obtained with surrogate nickel particles which suggest that alumina formed by atomic layer deposition can serve as a low volume-fraction, uniformly-distributed phase for retention of helium generated in fuel particles such as uranium oxide. Thin alumina layers may also form transport paths for helium in the fuel rod, which would otherwise be impermeable. Micron-scale nickel particles, representative of uranium oxide particles in their low helium solubility and compatibility with the alumina synthesis process, were homogeneously coated with alumina approximately 3-20 nm by particle atomic layer deposition (ALD) using a fluidized bed reactor. Particles were then loaded with helium at 800 °C in a tube furnace. Subsequent helium spectroscopy measurements showed that the alumina phase, or more likely a related nickel/alumina interface structure, retains helium at a density of at least 1017 atoms/cm3. High resolution transmission electron microscopy revealed that the thermal treatment increased the alumina thickness and generated additional porosity. Results from Monte Carlo simulations on amorphous alumina predict the helium retention concentration at room temperature could reach 1021 atoms/cm3 at 400 MPa, a pressure predicted by others to be developed in uranium oxide without an alumina secondary phase. This concentration is sufficient to eliminate bubble formation in the nuclear fuel for long-term storage scenarios, for example. Measurements by others of the diffusion coefficient in polycrystalline alumina indicate values several orders of magnitude higher than in uranium oxide, which then can also allow for helium transport out of the spent fuel.

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

Atomic layer-by-layer thermoelectric conversion in topological insulator bismuth/antimony tellurides.

PubMed

Sung, Ji Ho; Heo, Hoseok; Hwang, Inchan; Lim, Myungsoo; Lee, Donghun; Kang, Kibum; Choi, Hee Cheul; Park, Jae-Hoon; Jhi, Seung-Hoon; Jo, Moon-Ho

2014-07-09

Material design for direct heat-to-electricity conversion with substantial efficiency essentially requires cooperative control of electrical and thermal transport. Bismuth telluride (Bi2Te3) and antimony telluride (Sb2Te3), displaying the highest thermoelectric power at room temperature, are also known as topological insulators (TIs) whose electronic structures are modified by electronic confinements and strong spin-orbit interaction in a-few-monolayers thickness regime, thus possibly providing another degree of freedom for electron and phonon transport at surfaces. Here, we explore novel thermoelectric conversion in the atomic monolayer steps of a-few-layer topological insulating Bi2Te3 (n-type) and Sb2Te3 (p-type). Specifically, by scanning photoinduced thermoelectric current imaging at the monolayer steps, we show that efficient thermoelectric conversion is accomplished by optothermal motion of hot electrons (Bi2Te3) and holes (Sb2Te3) through 2D subbands and topologically protected surface states in a geometrically deterministic manner. Our discovery suggests that the thermoelectric conversion can be interiorly achieved at the atomic steps of a homogeneous medium by direct exploiting of quantum nature of TIs, thus providing a new design rule for the compact thermoelectric circuitry at the ultimate size limit.

8-Fluoro-4-oxo-4H-chromene-3-carbalde­hyde

PubMed Central

Ishikawa, Yoshinobu

2014-01-01

In the title compound, C10H5FO3, the non-H atoms of the 8-fluoro­chromone unit are essentially coplanar (r.m.s. deviation = 0.0259 Å), with a largest deviation from the mean plane of 0.0660 (12) Å for the chromone carbonyl O atom. The formyl group is twisted with respect to the attached ring [C—C—C—O torsion angles = −11.00 (19) and 170.81 (11)°]. In the crystal, mol­ecules are linked via weak C—H⋯O hydrogen bonds along the a axis and [-101], forming corrugated layers parallel to (010). In addition, π–π stacking inter­actions [centroid–centroid distance between the planes of the pyran and benzene rings = 3.519 (2) Å] are observed between these layers. PMID:25161562

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.

Mobility gap and quantum transport in a functionalized graphene bilayer.

PubMed

Missaoui, Ahmed; Khabthani, Jouda Jemaa; Jaidane, Nejm-Eddine; Mayou, Didier; Trambly de Laissardière, Guy

2018-05-16

In a Bernal graphene bilayer, carbon atoms belong to two inequivalent sublattices A and B, with atoms that are coupled to the other layer by [Formula: see text] bonds belonging to sublattice A and the other atoms belonging to sublattice B. We analyze the density of states and the conductivity of Bernal graphene bilayers when atoms of sublattice A or B only are randomly functionalized. We find that for a selective functionalization on sublattice B only, a mobility gap of the order of 0.5 eV is formed close to the Dirac energy at concentration of adatoms [Formula: see text]. In addition, at some other energies conductivity presents anomalous behaviors. We show that these properties are related to the bipartite structure of the graphene layer.

Spin-hall-active platinum thin films grown via atomic layer deposition

NASA Astrophysics Data System (ADS)

Schlitz, Richard; Amusan, Akinwumi Abimbola; Lammel, Michaela; Schlicht, Stefanie; Tynell, Tommi; Bachmann, Julien; Woltersdorf, Georg; Nielsch, Kornelius; Goennenwein, Sebastian T. B.; Thomas, Andy

2018-06-01

We study the magnetoresistance of yttrium iron garnet/Pt heterostructures in which the Pt layer was grown via atomic layer deposition (ALD). Magnetotransport experiments in three orthogonal rotation planes reveal the hallmark features of spin Hall magnetoresistance. To estimate the spin transport parameters, we compare the magnitude of the magnetoresistance in samples with different Pt thicknesses. We check the spin Hall angle and the spin diffusion length of the ALD Pt layers against the values reported for high-quality sputter-deposited Pt films. The spin diffusion length of 1.5 nm agrees well with that of platinum thin films reported in the literature, whereas the spin Hall magnetoresistance Δ ρ / ρ = 2.2 × 10 - 5 is approximately a factor of 20 smaller compared to that of our sputter-deposited films. Our results demonstrate that ALD allows fabricating spin-Hall-active Pt films of suitable quality for use in spin transport structures. This work provides the basis to establish conformal ALD coatings for arbitrary surface geometries with spin-Hall-active metals and could lead to 3D spintronic devices in the future.

Defect-mediated transport and electronic irradiation effect in individual domains of CVD-grown monolayer MoS 2

DOE PAGES

Durand, Corentin; Zhang, Xiaoguang; Fowlkes, Jason; ...

2015-01-16

We study the electrical transport properties of atomically thin individual crystalline grains of MoS 2 with four-probe scanning tunneling microscopy. The monolayer MoS 2 domains are synthesized by chemical vapor deposition on SiO 2/Si substrate. Temperature dependent measurements on conductance and mobility show that transport is dominated by an electron charge trapping and thermal release process with very low carrier density and mobility. The effects of electronic irradiation are examined by exposing the film to electron beam in the scanning electron microscope in an ultrahigh vacuum environment. The irradiation process is found to significantly affect the mobility and the carriermore » density of the material, with the conductance showing a peculiar time-dependent relaxation behavior. It is suggested that the presence of defects in active MoS 2 layer and dielectric layer create charge trapping sites, and a multiple trapping and thermal release process dictates the transport and mobility characteristics. The electron beam irradiation promotes the formation of defects and impact the electrical properties of MoS 2. Finally, our study reveals the important roles of defects and the electron beam irradiation effects in the electronic properties of atomic layers of MoS 2.« less

Orientation dependences of atomic structures in chemically heterogeneous Cu{sub 50}Ta{sub 50}/Ta glass-crystal interfaces

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

Yang, Guiqin; Gao, Xiaoze; Li, Jinfu

2015-01-07

Molecular dynamics simulations based on an angular-dependent potential were performed to examine the structural properties of chemically heterogeneous interfaces between amorphous Cu{sub 50}Ta{sub 50} and crystalline Ta. Several phenomena, namely, layering, crystallization, intermixing, and composition segregation, were observed in the Cu{sub 50}Ta{sub 50} region adjacent to the Ta layers. These interfacial behaviors are found to depend on the orientation of the underlying Ta substrate: Layering induced by Ta(110) extends the farthest into Cu{sub 50}Ta{sub 50}, crystallization in the Cu{sub 50}Ta{sub 50} region is most significant for interface against Ta(100), while inter-diffusion is most pronounced for Ta(111). It turns out thatmore » the induced layering behavior is dominated by the interlayer distances of the underlying Ta layers, while the degree of inter-diffusion is governed by the openness of the Ta crystalline layers. In addition, composition segregations are observed in all interface models, corresponding to the immiscible nature of the Cu-Ta system. Furthermore, Voronoi polyhedra 〈0,5,2,6〉 and 〈0,4,4,6〉 are found to be abundant in the vicinity of the interfaces for all models, whose presence is believed to facilitate the structural transition between amorphous and body centered cubic.« less

Interrelated structures of the transport shock and collisional relaxation layer in a multitemperature, multilevel ionized gas

NASA Technical Reports Server (NTRS)

Vinolo, A. R.; Clarke, J. H.

1972-01-01

The gas dynamic structures of the transport shock and the downstream collisional relaxation layer are evaluated for partially ionized monatomic gases. Elastic and inelastic collisional nonequilibrium effects are taken into consideration. Three electronic levels are accounted for in the microscopic model of the atom. Nonequilibrium processes with respect to population of levels and species plus temperature are considered. By using an asymptotic technique the shock morphology is found on a continuum flow basis. The asymptotic procedure gives two distinct layers in which the nonequilibrium effects to be considered are different. A transport shock appears as the inner solution to an outer collisional relaxation layer in which the gas reaches local equilibrium. A family of numerical examples is displayed for different flow regimes. Argon and helium models are used in these examples.

Focused helium-ion beam irradiation effects on electrical transport properties of few-layer WSe 2: Enabling nanoscale direct write homo-junctions

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

Stanford, Michael; Noh, Joo Hyon; Koehler, Michael R.

Atomically thin transition metal dichalcogenides (TMDs) are currently receiving significant attention due to their promising opto-electronic properties. Tuning optical and electrical properties of mono and few-layer TMDs, such as tungsten diselenide (WSe 2), by controlling the defects, is an intriguing opportunity to synthesize next generation two dimensional material opto-electronic devices. Here, we report the effects of focused helium ion beam irradiation on the structural, optical and electrical properties of few-layer WSe 2, via high resolution scanning transmission electron microscopy, Raman spectroscopy, and electrical transport measurements. By controlling the ion irradiation dose, we selectively introduce precise defects in few-layer WSe 2more » thereby locally tuning the resistivity and transport properties of the material. Hole transport in the few layer WSe 2 is degraded more severely relative to electron transport after helium ion irradiation. Moreover, by selectively exposing material with the ion beam, we demonstrate a simple yet highly tunable method to create lateral homo-junctions in few layer WSe 2 flakes, which constitutes an important advance towards two dimensional opto-electronic devices.« less

Focused helium-ion beam irradiation effects on electrical transport properties of few-layer WSe 2: Enabling nanoscale direct write homo-junctions

DOE PAGES

Stanford, Michael; Noh, Joo Hyon; Koehler, Michael R.; ...

2016-06-06

Atomically thin transition metal dichalcogenides (TMDs) are currently receiving significant attention due to their promising opto-electronic properties. Tuning optical and electrical properties of mono and few-layer TMDs, such as tungsten diselenide (WSe 2), by controlling the defects, is an intriguing opportunity to synthesize next generation two dimensional material opto-electronic devices. Here, we report the effects of focused helium ion beam irradiation on the structural, optical and electrical properties of few-layer WSe 2, via high resolution scanning transmission electron microscopy, Raman spectroscopy, and electrical transport measurements. By controlling the ion irradiation dose, we selectively introduce precise defects in few-layer WSe 2more » thereby locally tuning the resistivity and transport properties of the material. Hole transport in the few layer WSe 2 is degraded more severely relative to electron transport after helium ion irradiation. Moreover, by selectively exposing material with the ion beam, we demonstrate a simple yet highly tunable method to create lateral homo-junctions in few layer WSe 2 flakes, which constitutes an important advance towards two dimensional opto-electronic devices.« less

2-Amino-5-chloro-pyrimidin-1-ium hydrogen maleate.

PubMed

Fun, Hoong-Kun; Hemamalini, Madhukar; Rajakannan, Venkatachalam

2012-01-01

In the title salt, C(4)H(5)ClN(3) (+)·C(4)H(3)O(4) (-), the 2-amino-5-chloro-pyrimidinium cation is protonated at one of its pyrimidine N atoms. In the roughly planar (r.m.s. deviation = 0.026 Å) hydrogen malate anion, an intra-molecular O-H⋯O hydrogen bond generates an S(7) ring. In the crystal, the protonated N atom and the 2-amino group of the cation are hydrogen bonded to the carboxyl-ate O atoms of the anion via a pair of N-H⋯O hydrogen bonds, forming an R(2) (2)(8) ring motif. The ion pairs are connected via further N-H⋯O hydrogen bonds and a short C-H⋯O inter-action, forming layers lying parallel to the bc plane.

4-Nitro-aniline-picric acid (2/1).

PubMed

Li, Yan-Jun

2009-09-30

In the title adduct, C(6)H(3)N(3)O(7)·0.5C(6)H(6)N(2)O(2), the complete 4-nitro-aniline mol-ecule is generated by a crystallographic twofold axis with two C atoms and two N atoms lying on the axis. The mol-ecular components are linked into two dimensional corrugated layers running parallel to the (001) plane by a combination of inter-molecular N-H⋯O and C-H⋯O hydrogen bonds. The phenolic oxygen and two sets of nitro oxygen atoms in the picric acid were found to be disordered with occupancies of 0.81 (2):0.19 (2) and 0.55 (3):0.45 (3) and 0.77 (4):0.23 (4), respectively.

Heat-transport mechanisms in molecular building blocks of inorganic/organic hybrid superlattices

NASA Astrophysics Data System (ADS)

Giri, Ashutosh; Niemelä, Janne-Petteri; Tynell, Tommi; Gaskins, John T.; Donovan, Brian F.; Karppinen, Maarit; Hopkins, Patrick E.

2016-03-01

Nanomaterial interfaces and concomitant thermal resistances are generally considered as atomic-scale planes that scatter the fundamental energy carriers. Given that the nanoscale structural and chemical properties of solid interfaces can strongly influence this thermal boundary conductance, the ballistic and diffusive nature of phonon transport along with the corresponding phonon wavelengths can affect how energy is scattered and transmitted across an interfacial region between two materials. In hybrid composites composed of atomic layer building blocks of inorganic and organic constituents, the varying interaction between the phononic spectrum in the inorganic crystals and vibronic modes in the molecular films can provide a new avenue to manipulate the energy exchange between the fundamental vibrational energy carriers across interfaces. Here, we systematically study the heat transfer mechanisms in hybrid superlattices of atomic- and molecular-layer-grown zinc oxide and hydroquinone with varying thicknesses of the inorganic and organic layers in the superlattices. We demonstrate ballistic energy transfer of phonons in the zinc oxide that is limited by scattering at the zinc oxide/hydroquinone interface for superlattices with a single monolayer of hydroquinone separating the thicker inorganic layers. The concomitant thermal boundary conductance across the zinc oxide interfacial region approaches the maximal thermal boundary conductance of a zinc oxide phonon flux, indicative of the contribution of long wavelength vibrations across the aromatic molecular monolayers in transmitting energy across the interface. This transmission of energy across the molecular interface decreases considerably as the thickness of the organic layers are increased.

Crystal structure of bis-[(phenyl-methanamine-κN)(phthalocyaninato-κ(4) N)zinc] phenyl-methan-amine tris-olvate.

PubMed

Shamsudin, Norzianah; Tan, Ai Ling; Wimmer, Franz L; Young, David J; Tiekink, Edward R T

2015-09-01

The asymmetric unit of the title compound, 2[Zn(C32H16N8)(C7H9N)]·3C7H9N, comprises two independent complex mol-ecules and three benzyl-amine solvent mol-ecules. Each complex mol-ecule features a penta-coordinated Zn(2+) ion within a square-pyramidal geometry, whereby the N5 donor set is defined by four atoms of the phthalocyaninate dianion (PC) and an N-bound benzyl-amine mol-ecule; it is the relative orientations of the latter that differentiate between the independent complex mol-ecules. The uncoordinated benzyl-amine mol-ecules display different conformations in the structure, with syn-Car-Car-Cm-N (ar = aromatic, m = methyl-ene) torsion angles spanning the range -28.7 (10) to 35.1 (14)°. In the crystal, N-H⋯N and N-H⋯π inter-actions lead to supra-molecular layers in the ab plane. The layers have a zigzag topology, have the coordinating and non-coordinating benzyl-amine mol-ecules directed to the inside, and present the essentially flat PC resides to the outside. This arrangement enables adjacent layers to associate via π-π inter-actions [inter-centroid distance between pyrrolyl and fused-benzene rings = 3.593 (2) Å] so that a three-dimensional architecture is formed.

(2E,5E)-2,5-Bis(4-hy­droxy-3-meth­oxy­benzyl­idene)cyclo­penta­none ethanol monosolvate

PubMed Central

Da’i, Muhammad; Yanuar, Arry; Meiyanto, Edy; Jenie, Umar Anggara; Supardjan, Amir Margono

2013-01-01

In the title structure, C21H20O5·C2H5OH, the curcumine-type mol­ecule has a double E conformation for the two benzyl­idene double bonds [C=C = 1.342 (4) and 1.349 (4) Å] and is nearly planar with respect to the non-H atoms (r.m.s. deviation from planarity = 0.069 Å). The two phenolic OH groups form bifurcated hydrogen bonds with intra­molecular branches to adjacent meth­oxy O atoms and inter­molecular branches to either a neighbouring mol­ecule or an ethanol solvent mol­ecule. The ethanol O atom donates a hydrogen bond to the keto O atom. These hydrogen bonds link the constituents into layers parallel to (101) in the crystal structure. PMID:23634071

Electrical response of electron selective atomic layer deposited TiO2‑x heterocontacts on crystalline silicon substrates

NASA Astrophysics Data System (ADS)

Ahiboz, Doğuşcan; Nasser, Hisham; Aygün, Ezgi; Bek, Alpan; Turan, Raşit

2018-04-01

Integration of oxygen deficient sub-stoichiometric titanium dioxide (TiO2‑x) thin films as the electron transporting-hole blocking layer in solar cell designs are expected to reduce fabrication costs by eliminating high temperature processes while maintaining high conversion efficiencies. In this paper, we conducted a study to reveal the electrical properties of TiO2‑x thin films grown on crystalline silicon (c-Si) substrates by atomic layer deposition (ALD) technique. Effect of ALD substrate temperature, post deposition annealing, and doping type of the c-Si substrate on the interface states and TiO2‑x bulk properties were extracted by performing admittance (C-V, G-V) and current-voltage (J-V) measurements. Moreover, the asymmetry in C-V and J-V measurements between the p-n type and n-n TiO2‑x-c-Si heterojunction types were examined and the electron transport selectivity of TiO2‑x was revealed.

Atomic Layer Deposition of TiO2 for a High-Efficiency Hole-Blocking Layer in Hole-Conductor-Free Perovskite Solar Cells Processed in Ambient Air.

PubMed

Hu, Hang; Dong, Binghai; Hu, Huating; Chen, Fengxiang; Kong, Mengqin; Zhang, Qiuping; Luo, Tianyue; Zhao, Li; Guo, Zhiguang; Li, Jing; Xu, Zuxun; Wang, Shimin; Eder, Dominik; Wan, Li

2016-07-20

In this study we design and construct high-efficiency, low-cost, highly stable, hole-conductor-free, solid-state perovskite solar cells, with TiO2 as the electron transport layer (ETL) and carbon as the hole collection layer, in ambient air. First, uniform, pinhole-free TiO2 films of various thicknesses were deposited on fluorine-doped tin oxide (FTO) electrodes by atomic layer deposition (ALD) technology. Based on these TiO2 films, a series of hole-conductor-free perovskite solar cells (PSCs) with carbon as the counter electrode were fabricated in ambient air, and the effect of thickness of TiO2 compact film on the device performance was investigated in detail. It was found that the performance of PSCs depends on the thickness of the compact layer due to the difference in surface roughness, transmittance, charge transport resistance, electron-hole recombination rate, and the charge lifetime. The best-performance devices based on optimized TiO2 compact film (by 2000 cycles ALD) can achieve power conversion efficiencies (PCEs) of as high as 7.82%. Furthermore, they can maintain over 96% of their initial PCE after 651 h (about 1 month) storage in ambient air, thus exhibiting excellent long-term stability.

Crystallinity of tellurium capping and epitaxy of ferromagnetic topological insulator films on SrTiO 3

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

Park, Jihwey; Soh, Yeong-Ah; Aeppli, Gabriel

2015-06-30

Thin films of topological insulators are often capped with an insulating layer since topological insulators are known to be fragile to degradation. However, capping can hinder the observation of novel transport properties of the surface states. To understand the influence of capping on the surface states, it is crucial to understand the crystal structure and the atomic arrangement at the interfaces. Here, we use x-ray diffraction to establish the crystal structure of magnetic topological insulator Cr-doped (Bi,Sb) 2Te 3 (CBST) films grown on SrTiO 3 (1 1 1) substrates with and without a Te capping layer. We find that bothmore » the film and capping layer are single crystal and that the crystal quality of the film is independent of the presence of the capping layer, but that x-rays cause sublimation of the CBST film, which is prevented by the capping layer. Our findings show that the different transport properties of capped films cannot be attributed to a lower crystal quality but to a more subtle effect such as a different electronic structure at the interface with the capping layer. Our results on the crystal structure and atomic arrangements of the topological heterostructure will enable modelling the electronic structure and design of topological heterostructures.« less

Oxygen deficiency induced deterioration in microstructure and magnetic properties at Y{sub 3}Fe{sub 5}O{sub 12}/Pt interface

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

Song, Dongsheng; Zhu, Jing, E-mail: jzhu@mail.tsinghua.edu.cn; Ma, Li

2015-07-27

Transport efficiency of pure spin current across the ferromagnetic films adjacent with a nonmagnetic metal is strongly dependent on the spin mixing conductance, which is very sensitive to atomic-level interface conditions. Here, by the means of advanced electron microscopy techniques, atomic structure, electronic structure, and magnetic properties at Y{sub 3}Fe{sub 5}O{sub 12} (YIG)/Pt interface are detailed characterized to correlate the microstructure and magnetic properties with interfacial transport properties. It is found that the order-disorder structure transformation at the interface is accompanied with oxygen deficiency, thus the reduced iron valence and the break of magnetic atom-O-magnetic atom bridges, which is responsiblemore » for superexchange interaction and magnetic order. It is also found that the magnetic moment of interfacial iron ions is decreased. The disorder interfacial layer with suppressed magnetism finally contributes to the declined spin transport efficiency. Our results provide the knowledge to control and manipulate the interfacial structure and properties in order to obtain higher spin transport efficiency.« less

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

PubMed

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

2011-01-25

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

Comparison between layering NbSe2 and rod characteristic of MgB2 by investigation of elastic constants

NASA Astrophysics Data System (ADS)

Shokri, Asiye; Yazdani, Ahmad; Barakati, Behrad

2018-03-01

The delicate balancing of strong anisotropy on strength of hybridisation resulted to CDW- order “TCDW=33K” and finally emerging superconductivity at “Tc = 7.2K” are the most intriguing question in characteristic behaviour of NbSe2. On other hand, the original mechanism of MgB2 old superconductor, which has unlike the cuprates a lower anisotropy on strength hybridisation is still unknown. We believe this could result to bond exchange and larger coherence length of the grain boundary to current. Since the cause and the mechanism of band strengths of two original layering and rod structures are consequence of bond- rupturing-atomic displacement, here the stability of crystalline structure of inter atomic potential through the elasticity-compressibility is investigated. Consequently, in order to clear out the strong difference between the layering NbSe2 and domination of rod-character of MgB2 the stability of both crystal structures through the cohesive energy c/a, czz and c33 are investigated. The proposed investigations are more evident on different characteristic behaviour of calculated parameters.

Unusual Enhancement in Intrinsic Thermal Conductivity of Multilayer Graphene by Tensile Strains

DOE PAGES

Kuang, Youdi; Lindsay, Lucas R.; Huang, Baoling

2015-01-01

High basal plane thermal conductivity k of multi-layer graphene makes it promising for thermal management applications. Here we examine the effects of tensile strain on thermal transport in this system. Using a first principles Boltzmann-Peierls equation for phonon transport approach, we calculate the room-temperature in-plane lattice k of multi-layer graphene (up to four layers) and graphite under different isotropic tensile strains. The calculated in-plane k of graphite, finite mono-layer graphene and 3-layer graphene agree well with previous experiments. The dimensional transitions of the intrinsic k and the extent of the diffusive transport regime from mono-layer graphene to graphite are presented.more » We find a peak enhancement of intrinsic k for multi-layer graphene and graphite with increasing strain and the largest enhancement amplitude is about 40%. In contrast the calculated intrinsic k with tensile strain decreases for diamond and diverges for graphene, we show that the competition between the decreased mode heat capacities and the increased lifetimes of flexural phonons with increasing strain contribute to this k behavior. Similar k behavior is observed for 2-layer hexagonal boron nitride systems, suggesting that it is an inherent thermal transport property in multi-layer systems assembled of purely two dimensional atomic layers. This study provides insights into engineering k of multi-layer graphene and boron nitride by strain and into the nature of thermal transport in quasi-two-dimensional and highly anisotropic systems.« less

Towards high-energy and durable lithium-ion batteries via atomic layer deposition: elegantly atomic-scale material design and surface modification

NASA Astrophysics Data System (ADS)

Meng, Xiangbo

2015-01-01

Targeted at fueling future transportation and sustaining smart grids, lithium-ion batteries (LIBs) are undergoing intensive investigation for improved durability and energy density. Atomic layer deposition (ALD), enabling uniform and conformal nanofilms, has recently made possible many new advances for superior LIBs. The progress was summarized by Liu and Sun in their latest review [1], offering many insightful views, covering the design of nanostructured battery components (i.e., electrodes and solid electrolytes), and nanoscale modification of electrode/electrolyte interfaces. This work well informs peers of interesting research conducted and it will also further help boost the applications of ALD in next-generation LIBs and other advanced battery technologies.

Tuning emission color of electroluminescence from two organic interfacial exciplexes by modulating the thickness of middle gadolinium complex layer

NASA Astrophysics Data System (ADS)

Li, Mingtao; Li, Wenlian; Chen, Lili; Kong, Zhiguo; Chu, Bei; Li, Bin; Hu, Zhizhi; Zhang, Zhiqiang

2006-02-01

Electroluminescent colors of organic light-emitting diodes (OLEDs) can be tuned by modulating the thickness of gadolinium (Gd) complex layer sandwiched between an electron-transporting layer (ETL) and a hole-transporting layer (HTL). The emission colors, which originate from the two interfacial exciplexes simultaneously, can be tuned from green to orange by increasing the thickness of the Gd-complex layer. The atom force microscope images have proved that there are many gaps in the thinner Gd-complex layers. Therefore, besides the exciplex formation between Gd complex and HTL, the exciplex between ETL and HTL is also formed. The results demonstrate that a simple way of color tuning can be realized by inserting a thin layer of color tuning material between HTL with lower ionization potentials and ETL with higher electron affinities. Moreover, photovoltaic device and white OLED based on the two exciplexes are also discussed.

Thermal transport in bismuth telluride quintuple layer: mode-resolved phonon properties and substrate effects

PubMed Central

Shao, Cheng; Bao, Hua

2016-01-01

The successful exfoliation of atomically-thin bismuth telluride (Bi2Te3) quintuple layer (QL) attracts tremendous research interest in this strongly anharmonic quasi-two-dimensional material. The thermal transport properties of this material are not well understood, especially the mode-wise properties and when it is coupled with a substrate. In this work, we have performed molecular dynamics simulations and normal mode analysis to study the mode-resolved thermal transport in freestanding and supported Bi2Te3 QL. The detailed mode-wise phonon properties are calculated and the accumulated thermal conductivities with respect to phonon mean free path (MFP) are constructed. It is shown that 60% of the thermal transport is contributed by phonons with MFP longer than 20 nm. Coupling with a-SiO2 substrate leads to about 60% reduction of thermal conductivity. Through varying the interfacial coupling strength and the atomic mass of substrate, we also find that phonon in Bi2Te3 QL is more strongly scattered by interfacial potential and its transport process is less affected by the dynamics of substrate. Our study provides an in-depth understanding of heat transport in Bi2Te3 QL and is helpful in further tailoring its thermal property through nanostructuring. PMID:27263656

4-Nitro­aniline–picric acid (2/1)

PubMed Central

Li, Yan-jun

2009-01-01

In the title adduct, C6H3N3O7·0.5C6H6N2O2, the complete 4-nitro­aniline mol­ecule is generated by a crystallographic twofold axis with two C atoms and two N atoms lying on the axis. The mol­ecular components are linked into two dimensional corrugated layers running parallel to the (001) plane by a combination of inter­molecular N—H⋯O and C—H⋯O hydrogen bonds. The phenolic oxygen and two sets of nitro oxygen atoms in the picric acid were found to be disordered with occupancies of 0.81 (2):0.19 (2) and 0.55 (3):0.45 (3) and 0.77 (4):0.23 (4), respectively. PMID:21578004

Regional peculiarities in the inter-annual distribution of the red 630.0 nm line nightglow intensities over Abastumani

NASA Astrophysics Data System (ADS)

Toriashvili, L.; Didebulidze, G. G.; Todua, M.

2017-12-01

Peculiarities of the inter-annual distribution of atomic oxygen red OI 630.0 nm line nightglow intensity observed from Abastumani Astrophysical Observatory (41.75 N; 42.82 E) are considered, using the long-term dataset. This distribution demonstrates semi-annual and annual-like variations which occur during solar minimum, as well as maximum phases. The maximum values of the red line intensities are in Summer, however in June it is lower than in May and July, which may be due to regional effects. This phenomenon is considered as a the possible result of regional dynamical processes influencing the behavior of the ionosphere F2 layer which cause changes of electrons/ions densities in the 630.0 nm line luminous region (maximum luminous layer is at about 230-280 km). Using the red line intensities and ionosphere F2 layer electron density data of the IRI-12 model, the changes of meridional thermospheric wind velocities are estimated for this mid-latitude region. These meridional and vertical wind field changes causes of variations of the red line intensities in June can be caused by tidal wind and accompanied by atmospheric gravity waves activities.

Diffusion of One-Dimensional Crystals in Channels of Single-Walled Carbon Nanotubes

NASA Astrophysics Data System (ADS)

Zhigalina, V. G.; Kumskov, A. S.; Falaleev, N. S.; Vasiliev, A. L.; Kiselev, N. A.

2018-05-01

The transport of one-dimensional CuI crystals in channels of single-walled carbon nanotubes (SWCNTs) has been studied by high resolution electron microscopy. The diffusion kinetics has been investigated by counting the number of CuI atoms escaping from the nanotube channel. The diffusivity is calculated to be 6.8 × 10-21 m2/s, which corresponds to an activation-barrier height of 1 eV/atom. A comparison with the theoretically estimated height of the energy barrier for molecular transport through a graphene layer is indicative of mass transfer through vacancy defects in graphene.

Secular change and inter-annual variability of the Gulf Stream position, 1993-2013, 70°-55°W

NASA Astrophysics Data System (ADS)

Bisagni, James J.; Gangopadhyay, Avijit; Sanchez-Franks, Alejandra

2017-07-01

The Gulf Stream (GS) is the northeastward-flowing surface limb of the Atlantic Ocean's meridional overturning circulation (AMOC) ;conveyer belt; that flows towards Europe and the Nordic Seas. Changes in the GS position after its separation from the coast at Cape Hatteras, i.e., from 75°W to 50°W, may be key to understanding the AMOC, sea level variability and ecosystem behavior along the east coast of North America. In this study we compare secular change and inter-annual variability (IAV) of the Gulf Stream North Wall (GSNW) position with equator-ward Labrador Current (LC) transport along the southwestern Grand Banks near 52°W using 21 years (1993-2013) of satellite altimeter data. Results at 55°, 60°, and 65°W show a significant southward (negative) secular trend for the GSNW, decreasing to a small but insignificant southward trend at 70°W. IAV of de-trended GSNW position residuals also decreases to the west. The long-term secular trend of annual mean upper layer (200 m) LC transport near 52°W is positive. Furthermore, IAV of LC transport residuals near 52°W along the southwestern Grand Banks are significantly correlated with GSNW position residuals at 55°W at a lag of +1-year, with positive (negative) LC transport residuals corresponding to southward (northward) GSNW positions one year later. The Taylor-Stephens index (TSI) computed from the first principal component of the GSNW position from 79° to 65°W shows a similar relationship with a more distal LC index computed along altimeter ground track 250 located north of the Grand Banks across Hamilton Bank in the western Labrador Sea. Increased (decreased) sea height differences along ground track 250 are significantly correlated with a more southward (northward) TSI two years later (lag of +2-years). Spectral analysis of IAV reveals corresponding spectral peaks at 5-7 years and 2-3 years for the North Atlantic Oscillation (NAO), GSNW (70°-55°W) and LC transport near 52°W for the 1993-2013 period suggesting a connection between these phenomena. An upper-layer (200 m) slope water volume calculation using the LC IAV rms residual of +1.04 Sv near 52°W results in an estimated GSNW IAV residual of 79 km, or 63% of the observed 125.6 km (1.13°) rms value at 55°W. A similar upper-layer slope water volume calculation using the positive long-term, upper-layer LC transport trend accounts for 68% of the mean observed secular southward shift of the GSNW between 55° and 70°W over the 1993-2013 period. Our work provides additional observational evidence of important interactions between the upper layers of the sub-polar and sub-tropical gyres within the North Atlantic over both secular and inter-annual time scales as suggested by previous studies.

(Tris{2-[(5-chloro-2-oxido­benzyl­idene-κO)amino-κN]eth­yl}amine-κN)­ytterbium(III): crystal structure and Hirshfeld surface analysis

PubMed Central

Lee, See Mun; Lo, Kong Mun; Tan, Sang Loon; Tiekink, Edward R. T.

2016-01-01

The YbIII atom in the title complex, [Yb(C27H24Cl3N4O3)] [systematic name: (2,2′,2′′-{(nitrilo)­tris­[ethane-2,1-di­yl(nitrilo)­methylyl­idene]}tris­(4-chloro­phenolato)ytterbium(III)], is coordinated by a trinegative, hepta­dentate ligand and exists within an N4O3 donor set, which defines a capped octa­hedral geometry whereby the amine N atom caps the triangular face defined by the three imine N atoms. The packing features supra­molecular layers that stack along the a axis, sustained by a combination of aryl-C—H⋯O, imine-C—H⋯O, methyl­ene-C—H⋯π(ar­yl) and end-on C—Cl⋯π(ar­yl) inter­actions. A Hirshfeld surface analysis points to the major contributions of C⋯H/ H⋯C and Cl⋯H/H⋯Cl inter­actions (along with H⋯H) to the overall surface but the Cl⋯H contacts are at distances greater than the sum of their van der Waals radii. PMID:27746926

HD-MTL: Hierarchical Deep Multi-Task Learning for Large-Scale Visual Recognition.

PubMed

Fan, Jianping; Zhao, Tianyi; Kuang, Zhenzhong; Zheng, Yu; Zhang, Ji; Yu, Jun; Peng, Jinye

2017-02-09

In this paper, a hierarchical deep multi-task learning (HD-MTL) algorithm is developed to support large-scale visual recognition (e.g., recognizing thousands or even tens of thousands of atomic object classes automatically). First, multiple sets of multi-level deep features are extracted from different layers of deep convolutional neural networks (deep CNNs), and they are used to achieve more effective accomplishment of the coarseto- fine tasks for hierarchical visual recognition. A visual tree is then learned by assigning the visually-similar atomic object classes with similar learning complexities into the same group, which can provide a good environment for determining the interrelated learning tasks automatically. By leveraging the inter-task relatedness (inter-class similarities) to learn more discriminative group-specific deep representations, our deep multi-task learning algorithm can train more discriminative node classifiers for distinguishing the visually-similar atomic object classes effectively. Our hierarchical deep multi-task learning (HD-MTL) algorithm can integrate two discriminative regularization terms to control the inter-level error propagation effectively, and it can provide an end-to-end approach for jointly learning more representative deep CNNs (for image representation) and more discriminative tree classifier (for large-scale visual recognition) and updating them simultaneously. Our incremental deep learning algorithms can effectively adapt both the deep CNNs and the tree classifier to the new training images and the new object classes. Our experimental results have demonstrated that our HD-MTL algorithm can achieve very competitive results on improving the accuracy rates for large-scale visual recognition.

Mixing Of Mode Symmetries In Top Gated Bilayer And Multilayer Graphene Field Effect Devices

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

Chakraborty, Biswanath; Das, Anindya; Sood, A. K.

2011-07-15

We report Raman study to investigate the influence of stacking on the inversion symmetry breaking in top gated bi- and multi-layer ({approx}10 layers) graphene field effect transistors. The G phonon mode splits into a low frequency (G{sub low}) and a high frequency (G{sub high}) mode in bi- and multi-layer graphene and the two modes show different dependence on doping. The mode splitting is explained in terms of mixing of zone-center in-plane optical phonons representing in-phase and out-of-phase inter-layer atomic motions. Unlike in bilayer graphene, there is no transfer of intensity from G{sub low} to G{sub high} in multilayer graphene. Amore » comparison is made for the bilayer graphene data with the recent theory of Gava et al. [Phys. Rev. B 80, 155422 (2009)].« less

Sub-nanometer Atomic Layer Deposition for Spintronics in Magnetic Tunnel Junctions Based on Graphene Spin-Filtering Membranes

PubMed Central

2014-01-01

We report on the successful integration of low-cost, conformal, and versatile atomic layer deposited (ALD) dielectric in Ni–Al2O3–Co magnetic tunnel junctions (MTJs) where the Ni is coated with a spin-filtering graphene membrane. The ALD tunnel barriers, as thin as 0.6 nm, are grown layer-by-layer in a simple, low-vacuum, ozone-based process, which yields high-quality electron-transport barriers as revealed by tunneling characterization. Even under these relaxed conditions, including air exposure of the interfaces, a significant tunnel magnetoresistance is measured highlighting the robustness of the process. The spin-filtering effect of graphene is enhanced, leading to an almost fully inversed spin polarization for the Ni electrode of −42%. This unlocks the potential of ALD for spintronics with conformal, layer-by-layer control of tunnel barriers in magnetic tunnel junctions toward low-cost fabrication and down-scaling of tunnel resistances. PMID:24988469

Tracer water transport and subgrid precipitation variation within atmospheric general circulation models

NASA Astrophysics Data System (ADS)

Koster, Randal D.; Eagleson, Peter S.; Broecker, Wallace S.

1988-03-01

A capability is developed for monitoring tracer water movement in the three-dimensional Goddard Institute for Space Science Atmospheric General Circulation Model (GCM). A typical experiment with the tracer water model follows water evaporating from selected grid squares and determines where this water first returns to the Earth's surface as precipitation or condensate, thereby providing information on the lateral scales of hydrological transport in the GCM. Through a comparison of model results with observations in nature, inferences can be drawn concerning real world water transport. Tests of the tracer water model include a comparison of simulated and observed vertically-integrated vapor flux fields and simulations of atomic tritium transport from the stratosphere to the oceans. The inter-annual variability of the tracer water model results is also examined.

Tracer water transport and subgrid precipitation variation within atmospheric general circulation models

NASA Technical Reports Server (NTRS)

Koster, Randal D.; Eagleson, Peter S.; Broecker, Wallace S.

1988-01-01

A capability is developed for monitoring tracer water movement in the three-dimensional Goddard Institute for Space Science Atmospheric General Circulation Model (GCM). A typical experiment with the tracer water model follows water evaporating from selected grid squares and determines where this water first returns to the Earth's surface as precipitation or condensate, thereby providing information on the lateral scales of hydrological transport in the GCM. Through a comparison of model results with observations in nature, inferences can be drawn concerning real world water transport. Tests of the tracer water model include a comparison of simulated and observed vertically-integrated vapor flux fields and simulations of atomic tritium transport from the stratosphere to the oceans. The inter-annual variability of the tracer water model results is also examined.

cis-(Acetato-κ2 O,O′)(5,5,7,12,12,14-hexa­methyl-1,4,8,11-tetra­aza­cyclo­tetra­decane-κ4 N,N′,N′′,N′′′)nickel(II) perchlorate monohydrate

PubMed Central

Roy, Tapashi G.; Palit, Debashis; Nath, Babul Chandra; Ng, Seik Weng; Tiekink, Edward R. T.

2012-01-01

The complete cation in the title hydrated mol­ecular salt, [Ni(CH3CO2)(C16H36N4)]ClO4·H2O, is generated by the application of crystallographic twofold symmetry; the perchlorate anion and water mol­ecule are each disordered around a twofold axis. The NiII atom exists within a cis-N4O2 donor set based on a strongly distorted octa­hedron and defined by the four N atoms of the macrocyclic ligand and two O atoms of a symmetrically coordinating acetate ligand. In the crystal, hydrogen bonding (water–acetate/perchlorate O—H⋯O and amine–perchlorate N—H⋯O) leads to layers in the ab plane. The layers stack along the c axis, being connected by C—H⋯O(water) inter­actions. The crystal studied was found to be a non-merohedral twin; the minor component refined to 15.9 (6)%. PMID:22589873

Thickness engineering of atomic layer deposited Al2O3 films to suppress interfacial reaction and diffusion of Ni/Au gate metal in AlGaN/GaN HEMTs up to 600 °C in air

NASA Astrophysics Data System (ADS)

Suria, Ateeq J.; Yalamarthy, Ananth Saran; Heuser, Thomas A.; Bruefach, Alexandra; Chapin, Caitlin A.; So, Hongyun; Senesky, Debbie G.

2017-06-01

In this paper, we describe the use of 50 nm atomic layer deposited (ALD) Al2O3 to suppress the interfacial reaction and inter-diffusion between the gate metal and semiconductor interface, to extend the operation limit up to 600 °C in air. Suppression of diffusion is verified through Auger electron spectroscopy (AES) depth profiling and X-ray diffraction (XRD) and is further supported with electrical characterization. An ALD Al2O3 thin film (10 nm and 50 nm), which functions as a dielectric layer, was inserted between the gate metal (Ni/Au) and heterostructure-based semiconductor material (AlGaN/GaN) to form a metal-insulator-semiconductor high electron mobility transistor (MIS-HEMT). This extended the 50 nm ALD Al2O3 MIS-HEMT (50-MIS) current-voltage (Ids-Vds) and gate leakage (Ig,leakage) characteristics up to 600 °C. Both, the 10 nm ALD Al2O3 MIS-HEMT (10-MIS) and HEMT, failed above 350 °C, as evidenced by a sudden increase of approximately 50 times and 5.3 × 106 times in Ig,leakage, respectively. AES on the HEMT revealed the formation of a Ni-Au alloy and Ni present in the active region. Additionally, XRD showed existence of metal gallides in the HEMT. The 50-MIS enables the operation of AlGaN/GaN based electronics in oxidizing high-temperature environments, by suppressing interfacial reaction and inter-diffusion of the gate metal with the semiconductor.

Inter-layer synchronization in non-identical multi-layer networks

NASA Astrophysics Data System (ADS)

Leyva, I.; Sevilla-Escoboza, R.; Sendiña-Nadal, I.; Gutiérrez, R.; Buldú, J. M.; Boccaletti, S.

2017-04-01

Inter-layer synchronization is a dynamical process occurring in multi-layer networks composed of identical nodes. This process emerges when all layers are synchronized, while nodes in each layer do not necessarily evolve in unison. So far, the study of such inter-layer synchronization has been restricted to the case in which all layers have an identical connectivity structure. When layers are not identical, the inter-layer synchronous state is no longer a stable solution of the system. Nevertheless, when layers differ in just a few links, an approximate treatment is still feasible, and allows one to gather information on whether and how the system may wander around an inter-layer synchronous configuration. We report the details of an approximate analytical treatment for a two-layer multiplex, which results in the introduction of an extra inertial term accounting for structural differences. Numerical validation of the predictions highlights the usefulness of our approach, especially for small or moderate topological differences in the intra-layer coupling. Moreover, we identify a non-trivial relationship connecting the betweenness centrality of the missing links and the intra-layer coupling strength. Finally, by the use of multiplexed layers of electronic circuits, we study the inter-layer synchronization as a function of the removed links.

Investigation of nitrogen transport in active screen plasma nitriding processes - Uphill diffusion effect

NASA Astrophysics Data System (ADS)

Jasinski, J. J.; Fraczek, T.; Kurpaska, L.; Lubas, M.; Sitarz, M.

2018-07-01

The paper presents a structure of a nitrided layer formed with active screen plasma nitriding (ASPN) technique, which is a modification of plasma nitriding. The model investigated material was Fe Armco. The nitriding processes were carried out at 773 K for 6 h and 150 Pa. The main objective of this study was to confirm nitrogen migration effect and its influence on the nitride layer formation in different area of the layer interfaces (ε/ε+γ‧/γ‧). The results of the tests were evaluated using scanning electron microscopy (SEM, SEM/EBSD), transmission electron microscopy - electron energy loss spectroscopy (TEM-EFTEM), secondary ion mass spectroscopy (SIMS) and Wavelength Dispersive X-Ray Spectrometry (WDS). The analysis of the results suggests that the structures of the nitrided layers and nitrides morphology differ for various parameters and are dependent on the surface layer saturation mechanism for each of the temperatures and process parameters. New approaches in diffusion of nitrogen and carbon atoms and optimizing process were also analyzed. Nitrogen and also carbon transport in the sublayer was observed by several effects i.e. uphill diffusion effect which confirmed migration of the atoms in diffusive layer towards top surface (ε/ε+γ‧ interface) and stress change effect in the nitrogen saturation area of the (Fe(C,N)+γ‧) layer. Results showed in the paper might be used both for optimization of ASPN processes, modeling of nitrided layers formation mechanism and for controlling the nitrided layers morphology when nitriding different Fe based materials.

In-situ analysis of microwave conductivity and impedance spectroscopy for evaluation of charge carrier dynamics at interfaces

NASA Astrophysics Data System (ADS)

Choi, Wookjin; Inoue, Junichi; Tsutsui, Yusuke; Sakurai, Tsuneaki; Seki, Shu

2017-11-01

A unique concerted analysis comprising non-contact microwave conductivity measurements and impedance spectroscopy was developed to simultaneously assess the charge carrier mobility and injection barriers. The frequency dependence of the microwave conductivity as well as the electrical current was analyzed by applying sinusoidal voltage to determine the equivalent circuit parameters. Based on the temperature dependence of the circuit parameters, the energy of the injection barrier was estimated to be 0.4 eV with the Richardson-Schottky model, and the band-like transport was confirmed with the negative temperature coefficient with the β value of 1.4 in the intra-layer conduction of C8-BTBT. In contrast, the increase in the resistance of the C8-BTBT layer with decreasing temperature implied the occurrence of hopping-like transport in the inter-layer conduction of C8-BTBT.

Inter-Layer Coupling Induced Valence Band Edge Shift in Mono- to Few-Layer MoS2

PubMed Central

Trainer, Daniel J.; Putilov, Aleksei V.; Di Giorgio, Cinzia; Saari, Timo; Wang, Baokai; Wolak, Mattheus; Chandrasena, Ravini U.; Lane, Christopher; Chang, Tay-Rong; Jeng, Horng-Tay; Lin, Hsin; Kronast, Florian; Gray, Alexander X.; Xi, Xiaoxing X.; Nieminen, Jouko; Bansil, Arun; Iavarone, Maria

2017-01-01

Recent progress in the synthesis of monolayer MoS2, a two-dimensional direct band-gap semiconductor, is paving new pathways toward atomically thin electronics. Despite the large amount of literature, fundamental gaps remain in understanding electronic properties at the nanoscale. Here, we report a study of highly crystalline islands of MoS2 grown via a refined chemical vapor deposition synthesis technique. Using high resolution scanning tunneling microscopy and spectroscopy (STM/STS), photoemission electron microscopy/spectroscopy (PEEM) and μ-ARPES we investigate the electronic properties of MoS2 as a function of the number of layers at the nanoscale and show in-depth how the band gap is affected by a shift of the valence band edge as a function of the layer number. Green’s function based electronic structure calculations were carried out in order to shed light on the mechanism underlying the observed bandgap reduction with increasing thickness, and the role of the interfacial Sulphur atoms is clarified. Our study, which gives new insight into the variation of electronic properties of MoS2 films with thickness bears directly on junction properties of MoS2, and thus impacts electronics application of MoS2. PMID:28084465

Inter-layer coupling induced valence band edge shift in mono- to few-layer MoS 2

DOE PAGES

Trainer, Daniel J.; Putilov, Aleksei V.; Di Giorgio, Cinzia; ...

2017-01-13

In this study, recent progress in the synthesis of monolayer MoS 2, a two-dimensional direct band-gap semiconductor, is paving new pathways toward atomically thin electronics. Despite the large amount of literature, fundamental gaps remain in understanding electronic properties at the nanoscale. Here,we report a study of highly crystalline islands of MoS 2 grown via a refined chemical vapor deposition synthesis technique. Using high resolution scanning tunneling microscopy and spectroscopy (STM/STS), photoemission electron microscopy/spectroscopy (PEEM) and μ-ARPES we investigate the electronic properties of MoS 2 as a function of the number of layers at the nanoscale and show in-depth how themore » band gap is affected by a shift of the valence band edge as a function of the layer number. Green’s function based electronic structure calculations were carried out in order to shed light on the mechanism underlying the observed bandgap reduction with increasing thickness, and the role of the interfacial Sulphur atoms is clarified. Our study, which gives new insight into the variation of electronic properties of MoS 2 films with thickness bears directly on junction properties of MoS2, and thus impacts electronics application of MoS 2.« less

Bimetallic nanocomposite as hole transport co-buffer layer in organic solar cell

NASA Astrophysics Data System (ADS)

Mola, Genene Tessema; Arbab, Elhadi A. A.

2017-12-01

Silver-zinc bimetallic nanocomposite (Ag:Zn BiM-NPs) was used as an inter-facial buffer layer in the preparation of thin film organic solar cell (TFOSC). The current investigation focuses on the effect of bimetallic nanoparticles on the performance of TFOSC. A number experiments were conducted by employing Ag:Zn nanocomposite buffer layer of thickness 1 nm at various positions of the device structure. In all cases, we found significant improvement on the power conversion efficiency of the solar cells. It is also noted that the open circuit voltage of the devices are decreasing when Ag:Zn form direct contact with the ITO electrode and without the inclusion of PEDOT:PSS. However, all results show that the introduction of Ag:Zn nanocomposite layer close to PEDOT:PSS could be beneficial to improve the charge transport processes in the preparation of thin film organic solar cell. The Ag:Zn BiM-NPs and the device properties were presented and discussed in terms of optical, electrical and film morphologies of the devices.

Dimensional crossover of electron weak localization in ZnO/TiO{sub x} stacked layers grown by atomic layer deposition

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

Saha, D., E-mail: sahaphys@gmail.com, E-mail: pmisra@rrcat.gov.in; Misra, P., E-mail: sahaphys@gmail.com, E-mail: pmisra@rrcat.gov.in; Joshi, M. P.

2016-01-25

We report on the dimensional crossover of electron weak localization in ZnO/TiO{sub x} stacked layers having well-defined and spatially-localized Ti dopant profiles along film thickness. These films were grown by in situ incorporation of sub-monolayer TiO{sub x} on the growing ZnO film surface and subsequent overgrowth of thin conducting ZnO spacer layer using atomic layer deposition. Film thickness was varied in the range of ∼6–65 nm by vertically stacking different numbers (n = 1–7) of ZnO/TiO{sub x} layers of nearly identical dopant-profiles. The evolution of zero-field sheet resistance (R{sub ◻}) versus temperature with decreasing film thickness showed a metal to insulator transition. Onmore » the metallic side of the metal-insulator transition, R{sub ◻}(T) and magnetoresistance data were found to be well corroborated with the theoretical framework of electron weak localization in the diffusive transport regime. The temperature dependence of both R{sub ◻} and inelastic scattering length provided strong evidence for a smooth crossover from 2D to 3D weak localization behaviour. Results of this study provide deeper insight into the electron transport in low-dimensional n-type ZnO/TiO{sub x} stacked layers which have potential applications in the field of transparent oxide electronics.« less

Surface faceting and elemental diffusion behaviour at atomic scale for alloy nanoparticles during in situ annealing

PubMed Central

Chi, Miaofang; Wang, Chao; Lei, Yinkai; Wang, Guofeng; Li, Dongguo; More, Karren L.; Lupini, Andrew; Allard, Lawrence F.; Markovic, Nenad M.; Stamenkovic, Vojislav R.

2015-01-01

The catalytic performance of nanoparticles is primarily determined by the precise nature of the surface and near-surface atomic configurations, which can be tailored by post-synthesis annealing effectively and straightforwardly. Understanding the complete dynamic response of surface structure and chemistry to thermal treatments at the atomic scale is imperative for the rational design of catalyst nanoparticles. Here, by tracking the same individual Pt3Co nanoparticles during in situ annealing in a scanning transmission electron microscope, we directly discern five distinct stages of surface elemental rearrangements in Pt3Co nanoparticles at the atomic scale: initial random (alloy) elemental distribution; surface platinum-skin-layer formation; nucleation of structurally ordered domains; ordered framework development and, finally, initiation of amorphization. Furthermore, a comprehensive interplay among phase evolution, surface faceting and elemental inter-diffusion is revealed, and supported by atomistic simulations. This work may pave the way towards designing catalysts through post-synthesis annealing for optimized catalytic performance. PMID:26576477

Surface faceting and elemental diffusion behaviour at atomic scale for alloy nanoparticles during in situ annealing

DOE PAGES

Chi, Miaofang; Wang, Chao; Lei, Yinkai; ...

2015-11-18

The catalytic performance of nanoparticles is primarily determined by the precise nature of the surface and near-surface atomic configurations, which can be tailored by post-synthesis annealing effectively and straightforwardly. Understanding the complete dynamic response of surface structure and chemistry to thermal treatments at the atomic scale is imperative for the rational design of catalyst nanoparticles. Here, by tracking the same individual Pt 3Co nanoparticles during in situ annealing in a scanning transmission electron microscope, we directly discern five distinct stages of surface elemental rearrangements in Pt 3Co nanoparticles at the atomic scale: initial random (alloy) elemental distribution; surface platinum-skin-layer formation;more » nucleation of structurally ordered domains; ordered framework development and, finally, initiation of amorphization. Furthermore, a comprehensive interplay among phase evolution, surface faceting and elemental inter-diffusion is revealed, and supported by atomistic simulations. In conlcusion, this work may pave the way towards designing catalysts through post-synthesis annealing for optimized catalytic performance.« less

Interlayer electron-hole pair multiplication by hot carriers in atomic layer semiconductor heterostructures

NASA Astrophysics Data System (ADS)

Barati, Fatemeh; Grossnickle, Max; Su, Shanshan; Lake, Roger; Aji, Vivek; Gabor, Nathaniel

Two-dimensional heterostructures composed of atomically thin transition metal dichalcogenides provide the opportunity to design novel devices for the study of electron-hole pair multiplication. We report on highly efficient multiplication of interlayer electron-hole pairs at the interface of a tungsten diselenide / molybdenum diselenide heterostructure. Electronic transport measurements of the interlayer current-voltage characteristics indicate that layer-indirect electron-hole pairs are generated by hot electron impact excitation. Our findings, which demonstrate an efficient energy relaxation pathway that competes with electron thermalization losses, make 2D semiconductor heterostructures viable for a new class of hot-carrier energy harvesting devices that exploit layer-indirect electron-hole excitations. SHINES, an Energy Frontier Research Center funded by the U.S. Department of Energy, Air Force Office of Scientific Research.

2-Acetyl-1,1,3,3-tetra­methyl­guanidine

PubMed Central

Tiritiris, Ioannis

2012-01-01

In the mol­ecule of the title compound, C7H15N3O, the central C atom is surrounded in a nearly ideal trigonal–planar geometry by three N atoms. The C—N bond lengths in the CN3 unit are 1.3353 (13), 1.3463 (12) and 1.3541 (13) Å, indicating an inter­mediate character between a single and a double bond for each C—N bond. The bonds between the N atoms and the terminal C-methyl groups all have values close to that of a typical single bond [1.4526 (13)–1.4614 (14) Å]. In the crystal, the guanidine mol­ecules are connected by weak C—H⋯O and C—H⋯N hydrogen bonds, generating layers parallel to the ab plane. PMID:23125768

Control of electronic properties of 2D carbides (MXenes) by manipulating their transition metal layers

DOE PAGES

Anasori, Babak; Shi, Chenyang; Moon, Eun Ju; ...

2016-02-24

In this paper, a transition from metallic to semiconducting-like behavior has been demonstrated in two-dimensional (2D) transition metal carbides by replacing titanium with molybdenum in the outer transition metal (M) layers of M 3C 2 and M 4C 3 MXenes. The MXene structure consists of n + 1 layers of near-close packed M layers with C or N occupying the octahedral site between them in an [MX] nM arrangement. Recently, two new families of ordered 2D double transition metal carbides MXenes were discovered, M' 2M"C 2 and M' 2M" 2C 3 – where M' and M" are two different earlymore » transition metals, such as Mo, Cr, Ta, Nb, V, and Ti. The M' atoms only occupy the outer layers and the M" atoms fill the middle layers. In other words, M' atomic layers sandwich the middle M"–C layers. Using X-ray atomic pair distribution function (PDF) analysis on Mo 2TiC 2 and Mo 2Ti 2C 3 MXenes, we present the first quantitative analysis of structures of these novel materials and experimentally confirm that Mo atoms are in the outer layers of the [MC] nM structures. The electronic properties of these Mo-containing MXenes are compared with their Ti 3C 2 counterparts, and are found to be no longer metallic-like conductors; instead the resistance increases mildly with decreasing temperatures. Density functional theory (DFT) calculations suggest that OH terminated Mo–Ti MXenes are semiconductors with narrow band gaps. Measurements of the temperature dependencies of conductivities and magnetoresistances have confirmed that Mo 2TiC 2T x exhibits semiconductor-like transport behavior, while Ti 3C 2T x is a metal. Finally, this finding opens new avenues for the control of the electronic and optical applications of MXenes and for exploring new applications, in which semiconducting properties are required.« less

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.

Graphene-based membranes.

PubMed

Liu, Gongping; Jin, Wanqin; Xu, Nanping

2015-08-07

Graphene is a well-known two-dimensional material that exhibits preeminent electrical, mechanical and thermal properties owing to its unique one-atom-thick structure. Graphene and its derivatives (e.g., graphene oxide) have become emerging nano-building blocks for separation membranes featuring distinct laminar structures and tunable physicochemical properties. Extraordinary molecular separation properties for purifying water and gases have been demonstrated by graphene-based membranes, which have attracted a huge surge of interest during the past few years. This tutorial review aims to present the latest groundbreaking advances in both the theoretical and experimental chemical science and engineering of graphene-based membranes, including their design, fabrication and application. Special attention will be given to the progresses in processing graphene and its derivatives into separation membranes with three distinct forms: a porous graphene layer, assembled graphene laminates and graphene-based composites. Moreover, critical views on separation mechanisms within graphene-based membranes will be provided based on discussing the effect of inter-layer nanochannels, defects/pores and functional groups on molecular transport. Furthermore, the separation performance of graphene-based membranes applied in pressure filtration, pervaporation and gas separation will be summarized. This article is expected to provide a compact source of relevant and timely information and will be of great interest to all chemists, physicists, materials scientists, engineers and students entering or already working in the field of graphene-based membranes and functional films.

Assessment of Simple Models for Molecular Simulation of Ethylene Carbonate and Propylene Carbonate as Solvents for Electrolyte Solutions.

PubMed

Chaudhari, Mangesh I; Muralidharan, Ajay; Pratt, Lawrence R; Rempe, Susan B

2018-02-12

Progress in understanding liquid ethylene carbonate (EC) and propylene carbonate (PC) on the basis of molecular simulation, emphasizing simple models of interatomic forces, is reviewed. Results on the bulk liquids are examined from the perspective of anticipated applications to materials for electrical energy storage devices. Preliminary results on electrochemical double-layer capacitors based on carbon nanotube forests and on model solid-electrolyte interphase (SEI) layers of lithium ion batteries are considered as examples. The basic results discussed suggest that an empirically parameterized, non-polarizable force field can reproduce experimental structural, thermodynamic, and dielectric properties of EC and PC liquids with acceptable accuracy. More sophisticated force fields might include molecular polarizability and Buckingham-model description of inter-atomic overlap repulsions as extensions to Lennard-Jones models of van der Waals interactions. Simple approaches should be similarly successful also for applications to organic molecular ions in EC/PC solutions, but the important case of Li[Formula: see text] deserves special attention because of the particularly strong interactions of that small ion with neighboring solvent molecules. To treat the Li[Formula: see text] ions in liquid EC/PC solutions, we identify interaction models defined by empirically scaled partial charges for ion-solvent interactions. The empirical adjustments use more basic inputs, electronic structure calculations and ab initio molecular dynamics simulations, and also experimental results on Li[Formula: see text] thermodynamics and transport in EC/PC solutions. Application of such models to the mechanism of Li[Formula: see text] transport in glassy SEI models emphasizes the advantage of long time-scale molecular dynamics studies of these non-equilibrium materials.

Preparation and electrical transport properties of quasi free standing bilayer graphene on SiC (0001) substrate by H intercalation

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

Yu, Cui; Liu, Qingbin; Li, Jia

2014-11-03

We investigate the temperature dependent electrical transport properties of quasi-free standing bilayer graphene on 4H-SiC (0001) substrate. Three groups of monolayer epitaxial graphene and corresponding quasi-free standing bilayer graphene with different crystal quality and layer number homogeneity are prepared. Raman spectroscopy and atomic-force microscopy are used to obtain their morphologies and layer number, and verify the complete translation of buffer layer into graphene. The highest room temperature mobility reaches 3700 cm{sup 2}/V·s for the quasi-free standing graphene. The scattering mechanism analysis shows that poor crystal quality and layer number inhomogeneity introduce stronger interacting of SiC substrate to the graphene layer andmore » more impurities, which limit the carrier mobility of the quasi-free standing bilayer graphene samples.« less

Oxygen octahedral distortions in LaMO 3/SrTiO 3 superlattices

DOE PAGES

Sanchez-Santolino, Gabriel; Cabero, Mariona; Varela, Maria; ...

2014-04-24

Here we study the interfaces between the Mott insulator LaMnO 3 (LMO) and the band insulator SrTiO 3 (STO) in epitaxially grown superlattices with different thickness ratios and different transport and magnetic behaviors. Using atomic resolution electron energy-loss spectrum imaging, we analyze simultaneously the structural and chemical properties of these interfaces. We find changes in the oxygen octahedral tilts within the LaMnO 3 layers when the thickness ratio between the manganite and the titanate layers is varied. Superlattices with thick LMO and ultrathin STO layers present unexpected octahedral tilts in the STO, along with a small amount of oxygen vacancies.more » On the other hand, thick STO layers exhibit undistorted octahedra while the LMO layers present reduced O octahedral distortions near the interfaces. In conclusion, these findings will be discussed in view of the transport and magnetic differences found in previous studies.« less

Electron Doping of Ultrathin Black Phosphorus with Cu Adatoms.

PubMed

Koenig, Steven P; Doganov, Rostislav A; Seixas, Leandro; Carvalho, Alexandra; Tan, Jun You; Watanabe, Kenji; Taniguchi, Takashi; Yakovlev, Nikolai; Castro Neto, Antonio H; Özyilmaz, Barbaros

2016-04-13

Few-layer black phosphorus is a monatomic two-dimensional crystal with a direct band gap that has high carrier mobility for both holes and electrons. Similarly to other layered atomic crystals, like graphene or layered transition metal dichalcogenides, the transport behavior of few-layer black phosphorus is sensitive to surface impurities, adsorbates, and adatoms. Here we study the effect of Cu adatoms onto few-layer black phosphorus by characterizing few-layer black phosphorus field effect devices and by performing first-principles calculations. We find that the addition of Cu adatoms can be used to controllably n-dope few layer black phosphorus, thereby lowering the threshold voltage for n-type conduction without degrading the transport properties. We demonstrate a scalable 2D material-based complementary inverter which utilizes a boron nitride gate dielectric, a graphite gate, and a single bP crystal for both the p- and n-channels. The inverter operates at matched input and output voltages, exhibits a gain of 46, and does not require different contact metals or local electrostatic gating.

Supra-molecular architecture in a co-crystal of the N(7)-H tautomeric form of N (6)-benzoyl-adenine with adipic acid (1/0.5).

PubMed

Swinton Darious, Robert; Thomas Muthiah, Packianathan; Perdih, Franc

2016-06-01

The asymmetric unit of the title co-crystal, C12H9N5O·0.5C6H10O4, consists of one mol-ecule of N (6)-benzoyl-adenine (BA) and one half-mol-ecule of adipic acid (AA), the other half being generated by inversion symmetry. The dihedral angle between the adenine and phenyl ring planes is 26.71 (7)°. The N (6)-benzoyl-adenine mol-ecule crystallizes in the N(7)-H tautomeric form with three non-protonated N atoms. This tautomeric form is stabilized by intra-molecular N-H⋯O hydrogen bonding between the carbonyl (C=O) group and the N(7)-H hydrogen atom on the Hoogsteen face of the purine ring, forming an S(7) ring motif. The two carboxyl groups of adipic acid inter-act with the Watson-Crick face of the BA mol-ecules through O-H⋯N and N-H⋯O hydrogen bonds, generating an R 2 (2)(8) ring motif. The latter units are linked by N-H⋯N hydrogen bonds, forming layers parallel to (10-5). A weak C-H⋯O hydrogen bond is also present, linking adipic acid mol-ecules in neighbouring layers, enclosing R (2) 2(10) ring motifs and forming a three-dimensional structure. C=O⋯π and C-H⋯π inter-actions are also present in the structure.

Y0.08Sr0.88TiO3-CeO2 composite as a diffusion barrier layer for stainless-steel supported solid oxide fuel cell

NASA Astrophysics Data System (ADS)

Kim, Kun Joong; Kim, Sun Jae; Choi, Gyeong Man

2016-03-01

A new diffusion barrier layer (DBL) is proposed for solid oxide fuel cells (SOFCs) supported on stainless-steel where DBL prevents inter-diffusion of atoms between anode and stainless steel (STS) support during fabrication and operation of STS-supported SOFCs. Half cells consisting of dense yttria-stabilized zirconia (YSZ) electrolyte, porous Ni-YSZ anode layer, and ferritic STS support, with or without Y0.08Sr0.88TiO3-CeO2 (YST-CeO2) composite DBL, are prepared by tape casting and co-firing at 1250 and 1350 °C, respectively, in reducing (H2) atmosphere. The porous YST-CeO2 layer (t ∼ 60 μm) blocks inter-diffusion of Fe and Ni, and captures the evaporated Cr during cell fabrication (1350 °C). The cell with DBL and La0.6Sr0.4Co0.2Fe0.8O3-δ (LSCF) cathode achieved a maximum power density of ∼220 mW cm-2 which is stable at 700 °C. In order to further improve the power performance, Ni coarsening in anode during co-firing must be prevented or alternative anode which is resistive to coarsening is suggested. This study demonstrates that the new YST-CeO2 layer is a promising as a DBL for stainless-steel-supported SOFCs fabricated with co-firing process.

Crystal structure of benzyl 3-(3-methyl-phen-yl)di-thio-carbazate.

PubMed

Aziz, NurFadhilah Abdul; Yusof, Enis Nadia Md; Ravoof, Thahira Begum S A; Tiekink, Edward R T

2015-04-01

In the title compound, C15H16N2S2, the central CN2S2 residue is almost planar (r.m.s. deviation = 0.0354 Å) and forms dihedral angles of 56.02 (4) and 75.52 (4)° with the phenyl and tolyl rings, respectively; the dihedral angle between the aromatic rings is 81.72 (5)°. The conformation about the N-N bond is gauche [C-N-N-C = -117.48 (15)°]. Overall, the mol-ecule has the shape of the letter L. In the crystal packing, supra-molecular chains along the a axis are formed by N-H⋯S(thione) hydrogen bonds whereby the thione S atom accepts two such bonds. The hydrogen bonding leads to alternating edge-shared eight-membered {⋯HNCS}2 and 10-membered {⋯HNNH⋯S}2 synthons. The chains are connected into layers by phen-yl-tolyl C-H⋯π inter-actions; the layers stack along the c axis with no specific inter-actions between them.

Enhanced efficiency and air-stability of NiOX-based perovskite solar cells via PCBM electron transport layer modification with Triton X-100.

PubMed

Lee, Kisu; Ryu, Jaehoon; Yu, Haejun; Yun, Juyoung; Lee, Jungsup; Jang, Jyongsik

2017-11-02

We modified phenyl-C61-butyric acid methyl ester (PCBM) for use as a stable, efficient electron transport layer (ETL) in inverted perovskite solar cells (PSCs). PCBM containing a surfactant Triton X-100 acts as the ETL and NiO X nanocrystals act as a hole transport layer (HTL). Atomic force microscopy and scanning electron microscopy images showed that surfactant-modified PCBM (s-PCBM) forms a high-quality, uniform, and dense ETL on the rough perovskite layer. This layer effectively blocks holes and reduces interfacial recombination. Steady-state photoluminescence and electrochemical impedance spectroscopy analyses confirmed that Triton X-100 improved the electron extraction performance of PCBM. When the s-PCBM ETL was used, the average power conversion efficiency increased from 10.76% to 15.68%. This improvement was primarily caused by the increases in the open-circuit voltage and fill factor. s-PCBM-based PSCs also showed good air-stability, retaining 83.8% of their initial performance after 800 h under ambient conditions.

Electronic and Optical Properties of Atomic Layer-Deposited ZnO and TiO2

NASA Astrophysics Data System (ADS)

Ates, H.; Bolat, S.; Oruc, F.; Okyay, A. K.

2018-05-01

Metal oxides are attractive for thin film optoelectronic applications. Due to their wide energy bandgaps, ZnO and TiO2 are being investigated by many researchers. Here, we have studied the electrical and optical properties of ZnO and TiO2 as a function of deposition and post-annealing conditions. Atomic layer deposition (ALD) is a novel thin film deposition technique where the growth conditions can be controlled down to atomic precision. ALD-grown ZnO films are shown to exhibit tunable optical absorption properties in the visible and infrared region. Furthermore, the growth temperature and post-annealing conditions of ZnO and TiO2 affect the electrical properties which are investigated using ALD-grown metal oxide as the electron transport channel on thin film field-effect devices.

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

Anasori, Babak; Shi, Chenyang; Moon, Eun Ju

In this paper, a transition from metallic to semiconducting-like behavior has been demonstrated in two-dimensional (2D) transition metal carbides by replacing titanium with molybdenum in the outer transition metal (M) layers of M 3C 2 and M 4C 3 MXenes. The MXene structure consists of n + 1 layers of near-close packed M layers with C or N occupying the octahedral site between them in an [MX] nM arrangement. Recently, two new families of ordered 2D double transition metal carbides MXenes were discovered, M' 2M"C 2 and M' 2M" 2C 3 – where M' and M" are two different earlymore » transition metals, such as Mo, Cr, Ta, Nb, V, and Ti. The M' atoms only occupy the outer layers and the M" atoms fill the middle layers. In other words, M' atomic layers sandwich the middle M"–C layers. Using X-ray atomic pair distribution function (PDF) analysis on Mo 2TiC 2 and Mo 2Ti 2C 3 MXenes, we present the first quantitative analysis of structures of these novel materials and experimentally confirm that Mo atoms are in the outer layers of the [MC] nM structures. The electronic properties of these Mo-containing MXenes are compared with their Ti 3C 2 counterparts, and are found to be no longer metallic-like conductors; instead the resistance increases mildly with decreasing temperatures. Density functional theory (DFT) calculations suggest that OH terminated Mo–Ti MXenes are semiconductors with narrow band gaps. Measurements of the temperature dependencies of conductivities and magnetoresistances have confirmed that Mo 2TiC 2T x exhibits semiconductor-like transport behavior, while Ti 3C 2T x is a metal. Finally, this finding opens new avenues for the control of the electronic and optical applications of MXenes and for exploring new applications, in which semiconducting properties are required.« less

Observation of topological valley transport of sound in sonic crystals

NASA Astrophysics Data System (ADS)

Lu, Jiuyang; Qiu, Chunyin; Ye, Liping; Fan, Xiying; Ke, Manzhu; Zhang, Fan; Liu, Zhengyou

2017-04-01

The concept of valley pseudospin, labelling quantum states of energy extrema in momentum space, is attracting attention because of its potential as a new type of information carrier. Compared with the non-topological bulk valley transport, realized soon after predictions, topological valley transport in domain walls is extremely challenging owing to the inter-valley scattering inevitably induced by atomic-scale imperfections--but an electronic signature was recently observed in bilayer graphene. Here, we report the experimental observation of topological valley transport of sound in sonic crystals. The macroscopic nature of sonic crystals permits a flexible and accurate design of domain walls. In addition to a direct visualization of the valley-selective edge modes through spatial scanning of the sound field, reflection immunity is observed in sharply curved interfaces. The topologically protected interface transport of sound, strikingly different from that in traditional sound waveguides, may serve as the basis for designing devices with unconventional functions.

Tunable Electron and Hole Injection Enabled by Atomically Thin Tunneling Layer for Improved Contact Resistance and Dual Channel Transport in MoS2/WSe2 van der Waals Heterostructure.

PubMed

Khan, Muhammad Atif; Rathi, Servin; Lee, Changhee; Lim, Dongsuk; Kim, Yunseob; Yun, Sun Jin; Youn, Doo Hyeb; Kim, Gil-Ho

2018-06-25

Two-dimensional (2D) materials based heterostructures provide a unique platform where interaction between stacked 2D layers can enhance the electrical and opto-electrical properties as well as give rise to interesting new phenomena. Here, operation of a van der Waals heterostructure device comprising of vertically stacked bi-layer MoS 2 and few layered WSe 2 has been demonstrated in which atomically thin MoS 2 layer has been employed as a tunneling layer to the underlying WSe 2 layer. In this way, simultaneous contacts to both MoS 2 and WSe 2 2D layers have been established by forming direct MS (metal semiconductor) to MoS 2 and tunneling based MIS (metal insulator semiconductor) contacts to WSe 2 , respectively. The use of MoS 2 as a dielectric tunneling layer results in improved contact resistance (80 kΩ-µm) for WSe 2 contact, which is attributed to reduction in effective Schottky barrier height and is also confirmed from the temperature dependent measurement. Further, this unique contact engineering and type II band alignment between MoS 2 and WSe 2 enables a selective and independent carrier transport across the respective layers. This contact engineered dual channel heterostructure exhibits an excellent gate control and both channel current and carrier types can be modulated by the vertical electric field of the gate electrode, which is also reflected in on/off ratio of 10 4 for both electrons (MoS 2 ) and holes (WSe 2 ) channels. Moreover, the charge transfer at the heterointerface is studied quantitatively from the shift in the threshold voltage of the pristine MoS 2 and heterostructure device, which agrees with the carrier recombination induced optical quenching as observed in the Raman spectra of the pristine and heterostructure layers. This observation of dual channel ambipolar transport enabled by the hybrid tunneling contacts and strong interlayer coupling can be utilized for high performance opto-electrical devices and applications.

Aqua­(1,10-phenanthroline-κ2 N,N′)bis­(trimethyl­acetato)-κ2 O,O′;κO-cobalt(II)

PubMed Central

Chen, Xiao-Dan; Chen, Hong-Xian; Li, Zhong-Shu; Zhang, Huai-Hong; Sun, Bai-Wang

2009-01-01

In the title compound, [Co(C5H9O2)2(C12H8N2)(H2O)], the CoII atom is coordinated in a distorted octahedral environment by three carboxyl O atoms of two trimethyl­acetate ligands, one aqua O atom and two N atoms from 1,10-phen­anthroline. The crystal structure is stabilized by O—H⋯O hydrogen bonds and π–π stacking inter­actions [inter­planar distance between inter­digitating 1,10-phenanthroline ligands = 3.378 (2) Å]. PMID:21583436

8-Hy­droxy­quinolin-1-ium hydrogen sulfate monohydrate

PubMed Central

Damous, Maamar; Dénès, George; Bouacida, Sofiane; Hamlaoui, Meriem; Merazig, Hocine; Daran, Jean-Claude

2013-01-01

In the crystal structure of the title salt hydrate, C9H8NO+·HSO4 −·H2O, the quinoline N—H atoms are hydrogen bonded to the bis­ulfate anions. The bis­ulfate anions and water mol­ecules are linked together by O—H⋯O hydrogen-bonding inter­actions. The cations and anions form separate layers alternating along the c axis, which are linked by N—H⋯O and O—H⋯O hydrogen bonds into a two-dimensional network parallel to (100). Further O—H⋯O contacts connect these layers, forming a three-dimensional network, in which two R 4 4(12) rings and C 2 2(13) infinite chains can be identified. PMID:24427083

Atomic Layer Deposition of Electron Selective SnOx and ZnO Films on Mixed Halide Perovskite: Compatibility and Performance.

PubMed

Hultqvist, Adam; Aitola, Kerttu; Sveinbjörnsson, Kári; Saki, Zahra; Larsson, Fredrik; Törndahl, Tobias; Johansson, Erik; Boschloo, Gerrit; Edoff, Marika

2017-09-06

The compatibility of atomic layer deposition directly onto the mixed halide perovskite formamidinium lead iodide:methylammonium lead bromide (CH(NH 2 ) 2 , CH 3 NH 3 )Pb(I,Br) 3 (FAPbI 3 :MAPbBr 3 ) perovskite films is investigated by exposing the perovskite films to the full or partial atomic layer deposition processes for the electron selective layer candidates ZnO and SnO x . Exposing the samples to the heat, the vacuum, and even the counter reactant of H 2 O of the atomic layer deposition processes does not appear to alter the perovskite films in terms of crystallinity, but the choice of metal precursor is found to be critical. The Zn precursor Zn(C 2 H 5 ) 2 either by itself or in combination with H 2 O during the ZnO atomic layer deposition (ALD) process is found to enhance the decomposition of the bulk of the perovskite film into PbI 2 without even forming ZnO. In contrast, the Sn precursor Sn(N(CH 3 ) 2 ) 4 does not seem to degrade the bulk of the perovskite film, and conformal SnO x films can successfully be grown on top of it using atomic layer deposition. Using this SnO x film as the electron selective layer in inverted perovskite solar cells results in a lower power conversion efficiency of 3.4% than the 8.4% for the reference devices using phenyl-C 70 -butyric acid methyl ester. However, the devices with SnO x show strong hysteresis and can be pushed to an efficiency of 7.8% after biasing treatments. Still, these cells lacks both open circuit voltage and fill factor compared to the references, especially when thicker SnO x films are used. Upon further investigation, a possible cause of these losses could be that the perovskite/SnO x interface is not ideal and more specifically found to be rich in Sn, O, and halides, which is probably a result of the nucleation during the SnO x growth and which might introduce barriers or alter the band alignment for the transport of charge carriers.

Highly transparent and thermal-stable silver nanowire conductive film covered with ZnMgO by atomic-layer-deposition

NASA Astrophysics Data System (ADS)

Wang, Lei; Huang, Dongchen; Li, Min; Xu, Hua; Zou, Jianhua; Tao, Hong; Peng, Junbiao; Xu, Miao

2017-12-01

Solution-processed silver nanowires (AgNWs) have been considered as a promising material for next generation flexible transparent conductive electrodes. However AgNWs films have several intrinsic drawbacks, such as thermal stability and storage stability. Herein, we demonstrate a laminated ZnO/MgO (ZnMgO, ZMO) as a protective layer on the AgNWs films using atomic layer deposition (ALD). The fabricated films exhibited a low sheet resistance of 16 Ω/sq with high transmittance of 91% at 550 nm, an excellent thermal stability and bending property. The ZMO film grows perpendicularly on the surface of the AgNWs, making a perfect coverage of bulk silver nanowires and junction, which can effectively prompt the electrical transport behavior and enhance stability of the silver nanowires network.

Modulation of electrical potential and conductivity in an atomic-layer semiconductor heterojunction

PubMed Central

Kobayashi, Yu; Yoshida, Shoji; Sakurada, Ryuji; Takashima, Kengo; Yamamoto, Takahiro; Saito, Tetsuki; Konabe, Satoru; Taniguchi, Takashi; Watanabe, Kenji; Maniwa, Yutaka; Takeuchi, Osamu; Shigekawa, Hidemi; Miyata, Yasumitsu

2016-01-01

Semiconductor heterojunction interfaces have been an important topic, both in modern solid state physics and in electronics and optoelectronics applications. Recently, the heterojunctions of atomically-thin transition metal dichalcogenides (TMDCs) are expected to realize one-dimensional (1D) electronic systems at their heterointerfaces due to their tunable electronic properties. Herein, we report unique conductivity enhancement and electrical potential modulation of heterojunction interfaces based on TMDC bilayers consisted of MoS2 and WS2. Scanning tunneling microscopy/spectroscopy analyses showed the formation of 1D confining potential (potential barrier) in the valence (conduction) band, as well as bandgap narrowing around the heterointerface. The modulation of electronic properties were also probed as the increase of current in conducting atomic force microscopy. Notably, the observed band bending can be explained by the presence of 1D fixed charges around the heterointerface. The present findings indicate that the atomic layer heterojunctions provide a novel approach to realizing tunable 1D electrical potential for embedded quantum wires and ultrashort barriers of electrical transport. PMID:27515115

Car and Parrinello meet Green and Kubo: simulating atomic heat transport from equilibrium ab initio molecular dynamics

NASA Astrophysics Data System (ADS)

Baroni, Stefano

Modern simulation methods based on electronic-structure theory have long been deemed unfit to compute heat transport coefficients within the Green-Kubo formalism. This is so because the quantum-mechanical energy density from which the heat flux is derived is inherently ill defined, thus allegedly hampering the use of the Green-Kubo formula. While this objection would actually apply to classical systems as well, I will demonstrate that the thermal conductivity is indeed independent of the specific microscopic expression for the energy density and current from which it is derived. This fact results from a kind of gauge invariance stemming from energy conservation and extensivity, which I will illustrate numerically for a classical Lennard-Jones fluid. I will then introduce an expression for the adiabatic energy flux, derived within density-functional theory, that allows simulating atomic heat transport using equilibrium ab initio molecular dynamics. The resulting methodology is demonstrated by comparing results from ab-initio and classical molecular-dynamics simulations of a model liquid-Argon system, for which accurate inter-atomic potentials are derived by the force-matching method, and applied to compute the thermal conductivity of heavy water at ambient conditions. The problem of evaluating transport coefficients along with their accuracy from relatively short trajectories is finally addressed and discussed with a few representative examples. Partially funded by the European Union through the MaX Centre of Excellence (Grant No. 676598).

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.

Performance limits of tunnel transistors based on mono-layer transition-metal dichalcogenides

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

Jiang, Xiang-Wei, E-mail: xwjiang@semi.ac.cn; Li, Shu-Shen; Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China, Hefei, Anhui 230026

2014-05-12

Performance limits of tunnel field-effect transistors based on mono-layer transition metal dichalcogenides are investigated through numerical quantum mechanical simulations. The atomic mono-layer nature of the devices results in a much smaller natural length λ, leading to much larger electric field inside the tunneling diodes. As a result, the inter-band tunneling currents are found to be very high as long as ultra-thin high-k gate dielectric is possible. The highest on-state driving current is found to be close to 600 μA/μm at V{sub g} = V{sub d} = 0.5 V when 2 nm thin HfO{sub 2} layer is used for gate dielectric, outperforming most of the conventional semiconductor tunnelmore » transistors. In the five simulated transition-metal dichalcogenides, mono-layer WSe{sub 2} based tunnel field-effect transistor shows the best potential. Deep analysis reveals that there is plenty room to further enhance the device performance by either geometry, alloy, or strain engineering on these mono-layer materials.« less

μ-Carbonato-bis­(bis­{2-[(diethyl­amino)­meth­yl]phen­yl}bis­muth(III))

PubMed Central

Soran, Albert P.; Nema, Mihai G.; Breunig, Hans J.; Silvestru, Cristian

2011-01-01

The mol­ecular structure of the title compound, [Bi2(C11H16N)4(CO3)], consists of a symmetrically bridging carbonato group which binds two [2-Et2NCH2C6H4]2Bi units that are crystallographically related via a twofold rotation axis bis­ecting the carbonate group. The two Bi atoms and two of the C atoms directly bonded to bis­muth are quasi-planar [deviations of 0.323 (1) and 0.330 (9)Å for the Bi and C atoms, respectively] with the carbonate group. The remaining two ligands are in a trans arrangement relative to the quasi-planar (CBi)2CO3 system. The metal atom is strongly coordinated by the N atom of one pendant arm [Bi—N = 2.739 (6) Å], almost trans to the O atom, while the N atom of the other pendant arm exhibits a weaker intra­molecular inter­action [Bi⋯N = 3.659 (7) Å] almost trans to a C atom. If both these intra­molecular N→Bi inter­actions per metal atom are considered, the overall coordination geometry at bis­muth becomes distorted square-pyramidal [(C,N)2BiO cores] and the compound can be described as a hypervalent 12-Bi-5 species. Additional quite short intra­molecular Bi⋯O inter­actions are also present [3.796 (8)–4.020 (9) Å]. Inter­molecular associations through weak η6⋯Bi inter­actions [Bi⋯centroid of benzene ring = 3.659 (1) Å] lead to a ribbon-like supra­molecular association. PMID:21522836

μ-Carbonato-bis-(bis-{2-[(diethyl-amino)-meth-yl]phen-yl}bis-muth(III)).

PubMed

Soran, Albert P; Nema, Mihai G; Breunig, Hans J; Silvestru, Cristian

2011-01-12

The mol-ecular structure of the title compound, [Bi(2)(C(11)H(16)N)(4)(CO(3))], consists of a symmetrically bridging carbonato group which binds two [2-Et(2)NCH(2)C(6)H(4)](2)Bi units that are crystallographically related via a twofold rotation axis bis-ecting the carbonate group. The two Bi atoms and two of the C atoms directly bonded to bis-muth are quasi-planar [deviations of 0.323 (1) and 0.330 (9)Å for the Bi and C atoms, respectively] with the carbonate group. The remaining two ligands are in a trans arrangement relative to the quasi-planar (CBi)(2)CO(3) system. The metal atom is strongly coordinated by the N atom of one pendant arm [Bi-N = 2.739 (6) Å], almost trans to the O atom, while the N atom of the other pendant arm exhibits a weaker intra-molecular inter-action [Bi⋯N = 3.659 (7) Å] almost trans to a C atom. If both these intra-molecular N→Bi inter-actions per metal atom are considered, the overall coordination geometry at bis-muth becomes distorted square-pyramidal [(C,N)(2)BiO cores] and the compound can be described as a hypervalent 12-Bi-5 species. Additional quite short intra-molecular Bi⋯O inter-actions are also present [3.796 (8)-4.020 (9) Å]. Inter-molecular associations through weak η(6)⋯Bi inter-actions [Bi⋯centroid of benzene ring = 3.659 (1) Å] lead to a ribbon-like supra-molecular association.

Early stage oxynitridation process of Si(001) surface by NO gas: Reactive molecular dynamics simulation study

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

Cao, Haining; Kim, Seungchul; Lee, Kwang-Ryeol, E-mail: krlee@kist.re.kr

2016-03-28

Initial stage of oxynitridation process of Si substrate is of crucial importance in fabricating the ultrathin gate dielectric layer of high quality in advanced MOSFET devices. The oxynitridation reaction on a relaxed Si(001) surface is investigated via reactive molecular dynamics (MD) simulation. A total of 1120 events of a single nitric oxide (NO) molecule reaction at temperatures ranging from 300 to 1000 K are statistically analyzed. The observed reaction kinetics are consistent with the previous experimental or calculation results, which show the viability of the reactive MD technique to study the NO dissociation reaction on Si. We suggest the reaction pathwaymore » for NO dissociation that is characterized by the inter-dimer bridge of a NO molecule as the intermediate state prior to NO dissociation. Although the energy of the inter-dimer bridge is higher than that of the intra-dimer one, our suggestion is supported by the ab initio nudged elastic band calculations showing that the energy barrier for the inter-dimer bridge formation is much lower. The growth mechanism of an ultrathin Si oxynitride layer is also investigated via consecutive NO reactions simulation. The simulation reveals the mechanism of self-limiting reaction at low temperature and the time evolution of the depth profile of N and O atoms depending on the process temperature, which would guide to optimize the oxynitridation process condition.« less

3-(2,3-Dioxoindolin-1-yl)propane­nitrile

PubMed Central

Qachchachi, Fatima-Zahrae; Kandri Rodi, Youssef; Essassi, El Mokhtar; Bodensteiner, Michael; El Ammari, Lahcen

2014-01-01

The asymmetric unit of the title compound, C11H8N2O2, contains two independent mol­ecules (A and B). Each mol­ecule is build up from fused five- and six-membered rings with the former linked to a cyano­ethyl group. The indoline ring and two carbonyl O atoms of each mol­ecule are nearly coplanar, with the largest deviations from the mean planes being 0.0198 (9) (mol­ecule A) and 0.0902 (9) Å (mol­ecule B), each by a carbonyl O atom. The fused ring system is nearly perpendicular to the mean plane passing through the cyano­ethyl chains, as indicated by the dihedral angles between them of 69.72 (9) (mol­ecule A) and 69.15 (9)° (mol­ecule B). In the crystal, mol­ecules are linked by C—H⋯O and π–π [inter­centroid distance between inversion-related indoline (A) rings = 3.6804 (7) Å] inter­actions into a double layer that stacks along the a-axis direction. PMID:24765047

Local control of the resistivity of graphene through mechanically induced switching of a ferroelectric superlattice

NASA Astrophysics Data System (ADS)

Humed Yusuf, Mohammed; Gura, Anna; Du, Xu; Dawber, Matthew

2017-06-01

We exploit nanoscale mechanically induced switching of an artificially layered ferroelectric material, used as an active substrate, to achieve the local manipulation of the electrical transport properties of graphene. In Graphene Ferroelectric Field Effect Transistors (GFeFETs), the graphene channel’s charge state is controlled by an underlying ferroelectric layer. The tip of an atomic force microscope (AFM) can be used to mechanically ‘write’ nanoscale regions of the graphene channel and ‘read’ off the modulation in the transport behavior. The written features associated with the switching of ferroelectric domains remain polarized until an electrical reset operation is carried out. Our result provides a method for flexible and reversible nano-scale manipulation of the transport properties of a broad class of 2D materials.

Molecular layers of ZnPc and FePc on Au(111) surface: Charge transfer and chemical interaction

NASA Astrophysics Data System (ADS)

Ahmadi, Sareh; Shariati, M. Nina; Yu, Shun; Göthelid, Mats

2012-08-01

We have studied zinc phthalocyanine (ZnPc) and iron phthalocyanine (FePc) thick films and monolayers on Au(111) using photoelectron spectroscopy and x-ray absorption spectroscopy. Both molecules are adsorbed flat on the surface at monolayer. ZnPc keeps this orientation in all investigated coverages, whereas FePc molecules stand up in the thick film. The stronger inter-molecular interaction of FePc molecules leads to change of orientation, as well as higher conductivity in FePc layer in comparison with ZnPc, which is reflected in thickness-dependent differences in core-level shifts. Work function changes indicate that both molecules donate charge to Au; through the π-system. However, the Fe3d derived lowest unoccupied molecular orbital receives charge from the substrate when forming an interface state at the Fermi level. Thus, the central atom plays an important role in mediating the charge, but the charge transfer as a whole is a balance between the two different charge transfer channels; π-system and the central atom.

Tunable two-dimensional interfacial coupling in molecular heterostructures

DOE PAGES

Xu, Beibei; Chakraborty, Himanshu; Yadav, Vivek K.; ...

2017-08-22

Two-dimensional van der Waals heterostructures are of considerable interest for the next generation nanoelectronics because of their unique interlayer coupling and optoelectronic properties. Here, we report a modified Langmuir–Blodgett method to organize twodimensional molecular charge transfer crystals into arbitrarily and vertically stacked heterostructures, consisting of bis(ethylenedithio)tetrathiafulvalene (BEDT–TTF)/C 60 and poly (3-dodecylthiophene-2,5-diyl) (P3DDT)/C 60 nanosheets. A strong and anisotropic interfacial coupling between the charge transfer pairs is demonstrated. The van der Waals heterostructures exhibit pressure dependent sensitivity with a high piezoresistance coefficient of -4.4 × 10 -6 Pa -1, and conductance and capacitance tunable by external stimuli (ferroelectric field and magneticmore » field). Density functional theory calculations confirm charge transfer between the n-orbitals of the S atoms in BEDT–TTF of the BEDT–TTF/C 60 layer and the π* orbitals of C atoms in C 60 of the P3DDT/C 60 layer contribute to the inter-complex CT. Thus, the two-dimensional molecular van der Waals heterostructures with tunable optical–electronic–magnetic coupling properties are promising for flexible electronic applications.« less

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

NASA Astrophysics Data System (ADS)

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

2008-03-01

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

Electronic states of Ca/PC61BM: Mechanism of low work function metal as interfacial material

NASA Astrophysics Data System (ADS)

Du, Ying-Ying; Chen, Guang-Hua; Li, Wen-Jie; Bai, Xin-Yuan; Lin, De-Qu; Ju, Huanxin; Hu, Shanwei; Xu, Qian; Wang, Yan; Li, Xiong; Zhu, Junfa; Li, Hong-Nian

2018-03-01

We have studied the electronic states at Ca/PC61BM interface using photoemission spectroscopy. It is found that the state of unoccupied molecular orbitals of the top molecular layer (TML) becomes occupied by the electrons transferred from the Ca atoms. The work function of the heavily doped TML of PC61BM film is smaller than that of metal Ca, and thus the contact between the TML and metal Ca is Ohmic. A transition layer (TL) of several molecular layers forms beneath the TML due to the diffusion of the Ca atoms. The TL is conductive and aligns its Fermi level with the negative integer charge transfer level of the interior PC61BM. The built-in electric field in the TL facilitates the electron transport from the interior of the PC61BM film to the TML.

Nondestructive imaging of atomically thin nanostructures buried in silicon

PubMed Central

Gramse, Georg; Kölker, Alexander; Lim, Tingbin; Stock, Taylor J. Z.; Solanki, Hari; Schofield, Steven R.; Brinciotti, Enrico; Aeppli, Gabriel; Kienberger, Ferry; Curson, Neil J.

2017-01-01

It is now possible to create atomically thin regions of dopant atoms in silicon patterned with lateral dimensions ranging from the atomic scale (angstroms) to micrometers. These structures are building blocks of quantum devices for physics research and they are likely also to serve as key components of devices for next-generation classical and quantum information processing. Until now, the characteristics of buried dopant nanostructures could only be inferred from destructive techniques and/or the performance of the final electronic device; this severely limits engineering and manufacture of real-world devices based on atomic-scale lithography. Here, we use scanning microwave microscopy (SMM) to image and electronically characterize three-dimensional phosphorus nanostructures fabricated via scanning tunneling microscope–based lithography. The SMM measurements, which are completely nondestructive and sensitive to as few as 1900 to 4200 densely packed P atoms 4 to 15 nm below a silicon surface, yield electrical and geometric properties in agreement with those obtained from electrical transport and secondary ion mass spectroscopy for unpatterned phosphorus δ layers containing ~1013 P atoms. The imaging resolution was 37 ± 1 nm in lateral and 4 ± 1 nm in vertical directions, both values depending on SMM tip size and depth of dopant layers. In addition, finite element modeling indicates that resolution can be substantially improved using further optimized tips and microwave gradient detection. Our results on three-dimensional dopant structures reveal reduced carrier mobility for shallow dopant layers and suggest that SMM could aid the development of fabrication processes for surface code quantum computers. PMID:28782006

Electronic structure of layered quaternary chalcogenide materials for band-gap engineering: The example of Cs2MIIM3IVQ8

NASA Astrophysics Data System (ADS)

Besse, Rafael; Sabino, Fernando P.; Da Silva, Juarez L. F.

2016-04-01

Quaternary chalcogenide materials offer a wide variety of chemical and physical properties, and hence, those compounds have been widely studied for several technological applications. Recently, experimental studies have found that the chalcogenide Cs2MIIM3IVQ8 family (MII = Mg , Zn , Cd , Hg , MIV = Ge , Sn and Q = S , Se , Te ), which includes 24 compounds, yields a wide range of band gaps, namely, from 1.07 to 3.4 eV, and hence, they have attracted great interest. To obtain an improved atomistic understanding of the role of the cations and anions on the physical properties, we performed a first-principles investigation of the 24 Cs2MIIM3IVQ8 compounds employing density functional theory within semilocal and hybrid exchange-correlation energy functionals and the addition of van der Waals corrections to improve the description of the weakly interacting layers. Our lattice parameters are in good agreement with the available experimental data (i.e., 11 compounds), and the equilibrium volume increases linearly by increasing the atomic number of the chalcogen, which can be explained by the increased atomic radius of the chalcogen atoms from S to Te . We found that van der Waals corrections play a crucial role in the lattice parameter in the stacking direction of the Cs2MIIM3IVQ8 layers, while the binding energy per unit area has similar magnitude as obtained for different layered materials. We obtained that the band gaps follow a linear relation as a function of the unit cell volume, which can be explained by the atomic size of the chalcogen atom and the relative position of the Q p states within the band structure. The fundamental and optical band gaps differ by less than 0.1 eV. The band gaps obtained with the hybrid functional are in good agreement with the available experimental data. Furthermore, we found from the Bader analysis, that the Coulomb interations among the cations and anions play a crucial role on the energetic properties.

Battery Materials Synthesis | Transportation Research | NREL

Science.gov Websites

research has achieved greater battery stability through both conventional and innovative methods. The lab's provided innovative and cost-effective methods to mitigate lifespan and reliability concerns. Atomic Layer into an in-line, roll-to-roll format that can be integrated with manufacturing methods. Electrodes

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

NOAA-GMD HIPPO data with a look towards transport in the troposphere

NASA Astrophysics Data System (ADS)

Dutton, G. S.; Moore, F. L.; Ray, E. A.; Elkins, J. W.; Hintsa, E. J.; Nance, J. D.; Hall, B. D.; Miller, B. R.; Montzka, S. A.; Hurst, D. F.; Sweeney, C.; Atlas, E. L.; Wofsy, S. C.

2012-12-01

During the three-year NSF sponsored HIPPO and START-08 campaigns, the National Oceanographic and Atmospheric Administration Earth System Research Laboratory Global Monitoring Division (NOAA/ESRL/GMD) maintained and took data from three basic instruments: NWAS (the NOAA Whole Air Sampler), UCATS (the UAS Chromatograph for Atmospheric Trace Species), and PANTHER (PAN and other Trace Hydrohalocarbon ExpeRiment). In this presentation we highlight this data set. The vertical and temporal coverage provided by ten Pole to Pole transits over the Pacific is unique to the HIPPO data set. The measured trace gases within this data set have lifetimes that span the time scales of transport within and across the bounder layer, free troposphere, and stratosphere. Within each of these regions, multiple trace gases were measured with either their major source or sink being contained within that region. Vertical and horizontal gradients are evident in the data that are consistent with variances in the source and sink regions, coupled with the dominant transport features such as inter-hemispheric exchange, upwelling and mixing, bounder layer trapping, stratospheric downwelling and intrusions, and transport of polluted air.

Atomically thin noble metal dichalcogenide: a broadband mid-infrared semiconductor.

PubMed

Yu, Xuechao; Yu, Peng; Wu, Di; Singh, Bahadur; Zeng, Qingsheng; Lin, Hsin; Zhou, Wu; Lin, Junhao; Suenaga, Kazu; Liu, Zheng; Wang, Qi Jie

2018-04-18

The interest in mid-infrared technologies surrounds plenty of important optoelectronic applications ranging from optical communications, biomedical imaging to night vision cameras, and so on. Although narrow bandgap semiconductors, such as Mercury Cadmium Telluride and Indium Antimonide, and quantum superlattices based on inter-subband transitions in wide bandgap semiconductors, have been employed for mid-infrared applications, it remains a daunting challenge to search for other materials that possess suitable bandgaps in this wavelength range. Here, we demonstrate experimentally for the first time that two-dimensional (2D) atomically thin PtSe 2 has a variable bandgap in the mid-infrared via layer and defect engineering. Here, we show that bilayer PtSe 2 combined with defects modulation possesses strong light absorption in the mid-infrared region, and we realize a mid-infrared photoconductive detector operating in a broadband mid-infrared range. Our results pave the way for atomically thin 2D noble metal dichalcogenides to be employed in high-performance mid-infrared optoelectronic devices.

FAST TRACK COMMUNICATION: Deposition temperature effect on electrical properties and interface of high-k ZrO2 capacitor

NASA Astrophysics Data System (ADS)

Kim, Joo-Hyung; Ignatova, Velislava A.; Heitmann, Johannes; Oberbeck, Lars

2008-09-01

The electrical characteristics, i.e. leakage current and capacitance, of ZrO2 based metal-insulator-metal structures, grown at 225, 250 and 275 °C by atomic layer deposition, were studied. The lowest leakage current was obtained at 250 °C deposition temperature, while the highest dielectric constant (k ~ 43) was measured for the samples grown at 275 °C, most probably due to the formation of tetragonal/cubic phases in the ZrO2 layer. We have shown that the main leakage current of these ZrO2 capacitors is governed by the Poole-Frenkel conduction mechanism. It was observed by x-ray photoelectron spectroscopy depth profiling that at 275 °C deposition temperature the oxygen content at and beyond the ZrO2/TiN interface is higher than at lower deposition temperatures, most probably due to oxygen inter-diffusion towards the electrode layer, forming a mixed TiN-TiOxNy interface layer. At and above 275 °C the ZrO2 layer changes its structure and becomes crystalline as proven by XRD analysis.

Atomically Thin-Layered Molybdenum Disulfide (MoS2) for Bulk-Heterojunction Solar Cells.

PubMed

Singh, Eric; Kim, Ki Seok; Yeom, Geun Young; Nalwa, Hari Singh

2017-02-01

Transition metal dichalcogenides (TMDs) are becoming significant because of their interesting semiconducting and photonic properties. In particular, TMDs such as molybdenum disulfide (MoS 2 ), molybdenum diselenide (MoSe 2 ), tungsten disulfide (WS 2 ), tungsten diselenide (WSe 2 ), titanium disulfide (TiS 2 ), tantalum sulfide (TaS 2 ), and niobium selenide (NbSe 2 ) are increasingly attracting attention for their applications in solar cell devices. In this review, we give a brief introduction to TMDs with a focus on MoS 2 ; and thereafter, emphasize the role of atomically thin MoS 2 layers in fabricating solar cell devices, including bulk-heterojunction, organic, and perovskites-based solar cells. Layered MoS 2 has been used as the hole-transport layer (HTL), electron-transport layer (ETL), interfacial layer, and protective layer in fabricating heterojunction solar cells. The trilayer graphene/MoS 2 /n-Si solar cell devices exhibit a power-conversion efficiency of 11.1%. The effects of plasma and chemical doping on the photovoltaic performance of MoS 2 solar cells have been analyzed. After doping and electrical gating, a power-conversion efficiency (PCE) of 9.03% has been observed for the MoS 2 /h-BN/GaAs heterostructure solar cells. The MoS 2 -containing perovskites-based solar cells show a PCE as high as 13.3%. The PCE of MoS 2 -based organic solar cells exceeds 8.40%. The stability of MoS 2 solar cells measured under ambient conditions and light illumination has been discussed. The MoS 2 -based materials show a great potential for solar cell devices along with high PCE; however, in this connection, their long-term environmental stability is also of equal importance for commercial applications.

Photoluminescence-excitation spectroscopy as a highly sensitive probe for carrier transport processes affected by surface damages in AlxGa1-xN/GaN heterostructures

NASA Astrophysics Data System (ADS)

Takeuchi, Hideo; Yamamoto, Yoshitsugu; Kamo, Yoshitaka; Kunii, Tetsuo; Oku, Tomoki; Shirahama, Takeo; Tanaka, Hiroyasu; Nakayama, Masaaki

2007-08-01

We demonstrate that photoluminescence-excitation (PLE) spectroscopy can probe with high sensitivity the effects of plasma-induced surface damages on photogenerated-carrier-transport processes in AlxGa1-xN/GaN heterostructures, on the basis of systematic optical and structural characterization results for the as-grown reference sample and the plasma-exposed sample. It is found from the structural characterizations with atomic force microscopy that the plasma exposure remarkably modifies the atomic step boundaries and the pits on the AlxGa1-xN surface, which leads to a remarkable difference between the PLE spectra of the bound exciton photoluminescence from the underlying GaN layer in the two samples. The PLE spectrum of the reference sample shows a step rising from the AlxGa1-xN fundamental transition energy toward the high energy side, whereas the rising step disappears in the PLE spectrum of the plasma-exposed sample. In contrast, the reflectance characteristics are the same in the two samples; i.e., the excitonic transition itself is not influenced by the plasma exposure. The present findings indicate that the PLE spectral profile is sensitive to the change in efficiency of the photogenerated carrier injection from the AlxGa1-xN layer to the GaN layer. Thus, it is concluded that the PLE characterization is effective to probe the photogenerated-carrier transport in heterostructures.

Highly Oriented Atomically Thin Ambipolar MoSe2 Grown by Molecular Beam Epitaxy

PubMed Central

2017-01-01

Transition metal dichalcogenides (TMDCs), together with other two-dimensional (2D) materials, have attracted great interest due to the unique optical and electrical properties of atomically thin layers. In order to fulfill their potential, developing large-area growth and understanding the properties of TMDCs have become crucial. Here, we have used molecular beam epitaxy (MBE) to grow atomically thin MoSe2 on GaAs(111)B. No intermediate compounds were detected at the interface of as-grown films. Careful optimization of the growth temperature can result in the growth of highly aligned films with only two possible crystalline orientations due to broken inversion symmetry. As-grown films can be transferred onto insulating substrates, allowing their optical and electrical properties to be probed. By using polymer electrolyte gating, we have achieved ambipolar transport in MBE-grown MoSe2. The temperature-dependent transport characteristics can be explained by the 2D variable-range hopping (2D-VRH) model, indicating that the transport is strongly limited by the disorder in the film. PMID:28530829

High enthalpy hypersonic boundary layer flow

NASA Technical Reports Server (NTRS)

Yanow, G.

1972-01-01

A theoretical and experimental study of an ionizing laminar boundary layer formed by a very high enthalpy flow (in excess of 12 eV per atom or 7000 cal/gm) with allowance for the presence of helium driver gas is described. The theoretical investigation has shown that the use of variable transport properties and their respective derivatives is very important in the solution of equilibrium boundary layer equations of high enthalpy flow. The effect of low level helium contamination on the surface heat transfer rate is minimal. The variation of ionization is much smaller in a chemically frozen boundary layer solution than in an equilibrium boundary layer calculation and consequently, the variation of the transport properties in the case of the former was not essential in the integration. The experiments have been conducted in a free piston shock tunnel, and a detailed study of its nozzle operation, including the effects of low levels of helium driver gas contamination has been made. Neither the extreme solutions of an equilibrium nor of a frozen boundary layer will adequately predict surface heat transfer rate in very high enthalpy flows.

Exciton Dynamics, Transport, and Annihilation in Atomically Thin Two-Dimensional Semiconductors.

PubMed

Yuan, Long; Wang, Ti; Zhu, Tong; Zhou, Mingwei; Huang, Libai

2017-07-20

Large binding energy and unique exciton fine structure make the transition metal dichalcogenides (TMDCs) an ideal platform to study exciton behaviors in two-dimensional (2D) systems. While excitons in these systems have been extensively researched, there currently lacks a consensus on mechanisms that control dynamics. In this Perspective, we discuss extrinsic and intrinsic factors in exciton dynamics, transport, and annihilation in 2D TMDCs. Intrinsically, dark and bright exciton energy splitting is likely to play a key role in modulating the dynamics. Extrinsically, defect scattering is prevalent in single-layer TMDCs, which leads to rapid picosecond decay and limits exciton transport. The exciton-exciton annihilation process in single-layer TMDCs is highly efficient, playing an important role in the nonradiative recombination rate in the high exciton density regime. Future challenges and opportunities to control exciton dynamics are discussed.

Crystal structure of [(2R,3R,4S)-3,4-bis(acet-yloxy)-5-iodo-3,4-di-hydro-2H-pyran-2-yl]methyl acetate.

PubMed

Zukerman-Schpector, Julio; Caracelli, Ignez; Stefani, Hélio A; Shamim, Anwar; Tiekink, Edward R T

2015-01-01

In the title compound, C12H15IO7, the 3,4-di-hydro-2H-pyran ring is in a distorted half-boat conformation with the atom bearing the acet-yloxy group adjacent to the C atom bearing the methyl-acetate group lying 0.633 (6) Å above the plane of the remaining ring atoms (r.m.s. deviation = 0.0907 Å). In the crystal, mol-ecules are linked into a supra-molecular chain along the a axis through two C-H⋯O inter-actions to the same acceptor carbonyl O atom; these chains pack with no specific inter-molecular inter-actions between them.

Electrical Conductivity through a Single Atomic Step Measured with the Proximity-Induced Superconducting Pair Correlation

DOE PAGES

Kim, Howon; Lin, Shi -Zeng; Graf, Matthias J.; ...

2016-09-08

Local disordered nanostructures in an atomically thick metallic layer on a semiconducting substrate play significant and decisive roles in transport properties of two-dimensional (2D) conductive systems. We measured the electrical conductivity through a step of monoatomic height in a truly microscopic manner by using as a signal the superconducting pair correlation induced by the proximity effect. The transport property across a step of a one-monolayer Pb surface metallic phase, formed on a Si(111) substrate, was evaluated by inducing the pair correlation around the local defect and measuring its response, i.e., the reduced density of states at the Fermi energy usingmore » scanning tunneling microscopy. We found that the step resistance has a significant contribution to the total resistance on a nominally flat surface. Our study also revealed that steps in the 2D metallic layer terminate the propagation of the pair correlation. Furthermore, superconductivity is enhanced between the first surface step and the superconductor–normal-metal interface by reflectionless tunneling when the step is located within a coherence length.« less

Electrical Conductivity through a Single Atomic Step Measured with the Proximity-Induced Superconducting Pair Correlation.

PubMed

Kim, Howon; Lin, Shi-Zeng; Graf, Matthias J; Miyata, Yoshinori; Nagai, Yuki; Kato, Takeo; Hasegawa, Yukio

2016-09-09

Local disordered nanostructures in an atomically thick metallic layer on a semiconducting substrate play significant and decisive roles in transport properties of two-dimensional (2D) conductive systems. We measured the electrical conductivity through a step of monoatomic height in a truly microscopic manner by using as a signal the superconducting pair correlation induced by the proximity effect. The transport property across a step of a one-monolayer Pb surface metallic phase, formed on a Si(111) substrate, was evaluated by inducing the pair correlation around the local defect and measuring its response, i.e., the reduced density of states at the Fermi energy using scanning tunneling microscopy. We found that the step resistance has a significant contribution to the total resistance on a nominally flat surface. Our study also revealed that steps in the 2D metallic layer terminate the propagation of the pair correlation. Superconductivity is enhanced between the first surface step and the superconductor-normal-metal interface by reflectionless tunneling when the step is located within a coherence length.

Role of solvent environments in single molecule conductance used insulator-modified mechanically controlled break junctions

NASA Astrophysics Data System (ADS)

Muthusubramanian, Nandini; Maity, Chandan; Galan Garcia, Elena; Eelkema, Rienk; Grozema, Ferdinand; van der Zant, Herre; Kavli Institute of Nanoscience Collaboration; Department of Chemical Engineering Collaboration

We present a method for studying the effects of polar solvents on charge transport through organic/biological single molecules by developing solvent-compatible mechanically controlled break junctions of gold coated with a thin layer of aluminium oxide using plasma enhanced atomic layer deposition (ALD). The optimal oxide thickness was experimentally determined to be 15 nm deposited at ALD operating temperature of 300°C which yielded atomically sharp electrodes and reproducible single-barrier tunnelling behaviour across a wide conductance range between 1 G0 and 10-7 G0. The insulator protected MCBJ devices were found to be effective in various solvents such as deionized water, phosphate buffered saline, methanol, acetonitrile and dichlorobenzene. The yield of molecular junctions using such insulated electrodes was tested by developing a chemical protocol for synthesizing an amphipathic form of oligo-phenylene ethynylene (OPE3-PEO) with thioacetate anchoring groups. This work has further applications in studying effects of solvation, dipole orientation and other thermodynamic interactions on charge transport. Eu Marie Curie Initial Training Network (ITN). MOLECULAR-SCALE ELECTRONICS: ``MOLESCO'' Project Number 606728.

Native oxide transport and removal during the atomic layer deposition of Ta{sub 2}O{sub 5} on InAs(100) surfaces

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

Henegar, Alex J.; Gougousi, Theodosia, E-mail: gougousi@umbc.edu

Atomic layer deposition (ALD) was used to deposit Ta{sub 2}O{sub 5} on etched and native oxide-covered InAs(100) using pentakis dimethyl amino tantalum and H{sub 2}O at 200–300 °C. The transport and removal of the native oxides during the ALD process was investigated using x-ray photoelectron spectroscopy (XPS). Depositions above 200 °C on etched surfaces protected the interface from reoxidation. On native oxide-covered surfaces, depositions resulted in enhanced native oxide removal at higher temperatures. The arsenic oxides were completely removed above 250 °C after 3 nm of film growth, but some of the As{sub 2}O{sub 3} remained in the film at lower temperatures. Angle-resolved andmore » sputter depth profiling XPS confirmed indium and arsenic oxide migration into the Ta{sub 2}O{sub 5} film at deposition temperatures as low as 200 °C. Continuous removal of both arsenic and indium oxides was confirmed even after the deposition of several monolayers of a coalesced Ta{sub 2}O{sub 5} film, and it was demonstrated that native oxide transport is a prevalent component of the interface “clean-up” mechanism.« less

Final Report for DE-SC0008059

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

Karnik, Rohit

Graphene, a one-atom thick material comprising hexagonally bonded carbon atoms, is one of the strongest materials known and is impermeable to even helium gas. The potential for creation of tunable nanometer-scale pores in graphene, combined with mechanical strength, chemical resistance, and atomic thickness, make it a promising material for improving selectivity, permeability, and energy efficiency in a diverse range of membrane separations. However, fundamental understanding of creation of porous graphene, its mass transport properties, and the relationship between porosity and membrane performance is lacking. This project studied methods to create pores in graphene by ion irradiation and etching, and investigatedmore » the effect of the porosity of graphene on mass transport properties at the membrane level as well as across individual pores. Detailed characterization of pore size distributions in graphene using high-resolution scanning transmission electron microscopy was performed to elucidate the relationship between different pore creation processes and the resulting porosity. New methods to create tunable nanometer-scale pores in graphene at high density over large areas were developed. Graphene membranes were fabricated comprising single-layer porous graphene on appropriate support membranes. Mass transport of ions, molecules, water, and gases across the membranes was investigated, and predictive models were developed to relate the graphene porosity and support membrane structure to the mass transport properties of the membranes. The effect of graphene porosity on permeance of the membranes to water, salts, and small molecules was experimentally quantified. Single-pore measurements were performed and a model was developed to understand ion transport across graphene pores, which led to the experimental observation of heterogeneity in transport behaviors and spontaneous fluctuations of ion transport. Functional single-layer nanoporous graphene membranes comprising a high density of pores over macro-scale areas with molecular selectivity were demonstrated for the first time. This project led to three patent applications and 9 journal articles. The fundamental developments in understanding nanoporous graphene membranes have laid the foundations to develop energy-efficient nanoporous graphene membranes for various applications in water desalination, oil and natural gas separations, biotechnology, and chemical processing.« less

Monolayer atomic crystal molecular superlattices.

PubMed

Wang, Chen; He, Qiyuan; Halim, Udayabagya; Liu, Yuanyue; Zhu, Enbo; Lin, Zhaoyang; Xiao, Hai; Duan, Xidong; Feng, Ziying; Cheng, Rui; Weiss, Nathan O; Ye, Guojun; Huang, Yun-Chiao; Wu, Hao; Cheng, Hung-Chieh; Shakir, Imran; Liao, Lei; Chen, Xianhui; Goddard, William A; Huang, Yu; Duan, Xiangfeng

2018-03-07

Artificial superlattices, based on van der Waals heterostructures of two-dimensional atomic crystals such as graphene or molybdenum disulfide, offer technological opportunities beyond the reach of existing materials. Typical strategies for creating such artificial superlattices rely on arduous layer-by-layer exfoliation and restacking, with limited yield and reproducibility. The bottom-up approach of using chemical-vapour deposition produces high-quality heterostructures but becomes increasingly difficult for high-order superlattices. The intercalation of selected two-dimensional atomic crystals with alkali metal ions offers an alternative way to superlattice structures, but these usually have poor stability and seriously altered electronic properties. Here we report an electrochemical molecular intercalation approach to a new class of stable superlattices in which monolayer atomic crystals alternate with molecular layers. Using black phosphorus as a model system, we show that intercalation with cetyl-trimethylammonium bromide produces monolayer phosphorene molecular superlattices in which the interlayer distance is more than double that in black phosphorus, effectively isolating the phosphorene monolayers. Electrical transport studies of transistors fabricated from the monolayer phosphorene molecular superlattice show an on/off current ratio exceeding 10 7 , along with excellent mobility and superior stability. We further show that several different two-dimensional atomic crystals, such as molybdenum disulfide and tungsten diselenide, can be intercalated with quaternary ammonium molecules of varying sizes and symmetries to produce a broad class of superlattices with tailored molecular structures, interlayer distances, phase compositions, electronic and optical properties. These studies define a versatile material platform for fundamental studies and potential technological applications.

Monolayer atomic crystal molecular superlattices

NASA Astrophysics Data System (ADS)

Wang, Chen; He, Qiyuan; Halim, Udayabagya; Liu, Yuanyue; Zhu, Enbo; Lin, Zhaoyang; Xiao, Hai; Duan, Xidong; Feng, Ziying; Cheng, Rui; Weiss, Nathan O.; Ye, Guojun; Huang, Yun-Chiao; Wu, Hao; Cheng, Hung-Chieh; Shakir, Imran; Liao, Lei; Chen, Xianhui; Goddard, William A., III; Huang, Yu; Duan, Xiangfeng

2018-03-01

Artificial superlattices, based on van der Waals heterostructures of two-dimensional atomic crystals such as graphene or molybdenum disulfide, offer technological opportunities beyond the reach of existing materials. Typical strategies for creating such artificial superlattices rely on arduous layer-by-layer exfoliation and restacking, with limited yield and reproducibility. The bottom-up approach of using chemical-vapour deposition produces high-quality heterostructures but becomes increasingly difficult for high-order superlattices. The intercalation of selected two-dimensional atomic crystals with alkali metal ions offers an alternative way to superlattice structures, but these usually have poor stability and seriously altered electronic properties. Here we report an electrochemical molecular intercalation approach to a new class of stable superlattices in which monolayer atomic crystals alternate with molecular layers. Using black phosphorus as a model system, we show that intercalation with cetyl-trimethylammonium bromide produces monolayer phosphorene molecular superlattices in which the interlayer distance is more than double that in black phosphorus, effectively isolating the phosphorene monolayers. Electrical transport studies of transistors fabricated from the monolayer phosphorene molecular superlattice show an on/off current ratio exceeding 107, along with excellent mobility and superior stability. We further show that several different two-dimensional atomic crystals, such as molybdenum disulfide and tungsten diselenide, can be intercalated with quaternary ammonium molecules of varying sizes and symmetries to produce a broad class of superlattices with tailored molecular structures, interlayer distances, phase compositions, electronic and optical properties. These studies define a versatile material platform for fundamental studies and potential technological applications.

Raman and electronic transport characterization of few- and single-layer-thick α-RuCl3

NASA Astrophysics Data System (ADS)

Zhou, Boyi; Henriksen, Erik

The layered magnetic semiconductor α-RuCl3, having a honeycomb lattice of spin-1/2 moments, has been identified as a potential candidate material to realize the Kitaev quantum spin liquid. In particular, bulk RuCl3 crystals have been studied and found to be on the cusp of manifesting QSL behavior. As the QSL is primarily a two-dimensional phenomenon, and since the layers of RuCl3 are weakly coupled, we propose to create and study a 2D spin-1/2 honeycomb system by isolating single sheets. Here we report the exfoliation of RuCl3 down to few- and single-layer-thick samples, which we characterize by Raman spectroscopy and atomic force microscopy at room temperature. We will also report our progress on measurements of basic electronic transport properties in the 2D RuCl3 system by controlling the chemical potential via gating in a field-effect configuration.

An ultra-thin, un-doped NiO hole transporting layer of highly efficient (16.4%) organic-inorganic hybrid perovskite solar cells.

PubMed

Seo, Seongrok; Park, Ik Jae; Kim, Myungjun; Lee, Seonhee; Bae, Changdeuck; Jung, Hyun Suk; Park, Nam-Gyu; Kim, Jin Young; Shin, Hyunjung

2016-06-02

NiO is a wide band gap p-type oxide semiconductor and has potential for applications in solar energy conversion as a hole-transporting layer (HTL). It also has good optical transparency and high chemical stability, and the capability of aligning the band edges to the perovskite (CH3NH3PbI3) layers. Ultra-thin and un-doped NiO films with much less absorption loss were prepared by atomic layer deposition (ALD) with highly precise control over thickness without any pinholes. Thin enough (5-7.5 nm in thickness) NiO films with the thickness of few time the Debye length (LD = 1-2 nm for NiO) show enough conductivities achieved by overlapping space charge regions. The inverted planar perovskite solar cells with NiO films as HTLs exhibited the highest energy conversion efficiency of 16.40% with high open circuit voltage (1.04 V) and fill factor (0.72) with negligible current-voltage hysteresis.

Thin film GaP for solar cell application

NASA Astrophysics Data System (ADS)

Morozov, I. A.; Gudovskikh, A. S.; Kudryashov, D. A.; Nikitina, E. V.; Kleider, J.-P.; Myasoedov, A. V.; Levitskiy, V.

2016-08-01

A new approach to the silicon based heterostructures technology consisting of the growth of III-V compounds (GaP) on a silicon substrate by low-temperature plasma enhanced atomic layer deposition (PE-ALD) is proposed. The basic idea of the method is to use a time modulation of the growth process, i.e. time separated stages of atoms or precursors transport to the growing surface, migration over the surface, and crystal lattice relaxation for each monolayer. The GaP layers were grown on Si substrates by PE-ALD at 350°C with phosphine (PH3) and trimethylgallium (TMG) as sources of III and V atoms. Scanning and transmission electron microscopy demonstrate that the grown GaP films have homogeneous amorphous structure, smooth surface and a sharp GaP/Si interface. The GaP/Si heterostructures obtained by PE-ALD compare favourably to that conventionally grown by molecular beam epitaxy (MBE). Indeed, spectroscopic ellipsometry measurements indicate similar interband optical absorption while photoluminescence measurements indicate higher charge carrier effective lifetime. The better passivation properties of GaP layers grown by PE-ALD demonstrate a potential of this technology for new silicon based photovoltaic heterostructure

Vertical electron transport in van der Waals heterostructures with graphene layers

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

Ryzhii, V., E-mail: v-ryzhii@riec.tohoku.ac.jp; Center for Photonics and Infrared Engineering, Bauman Moscow State Technical University and Institute of Ultra High Frequency Semiconductor Electronics of RAS, Moscow 111005; Otsuji, T.

We propose and analyze an analytical model for the self-consistent description of the vertical electron transport in van der Waals graphene-layer (GL) heterostructures with the GLs separated by the barriers layers. The top and bottom GLs serve as the structure emitter and collector. The vertical electron transport in such structures is associated with the propagation of the electrons thermionically emitted from GLs above the inter-GL barriers. The model under consideration describes the processes of the electron thermionic emission from and the electron capture to GLs. It accounts for the nonuniformity of the self-consistent electric field governed by the Poisson equationmore » which accounts for the variation of the electron population in GLs. The model takes also under consideration the cooling of electrons in the emitter layer due to the Peltier effect. We find the spatial distributions of the electric field and potential with the high-electric-field domain near the emitter GL in the GL heterostructures with different numbers of GLs. Using the obtained spatial distributions of the electric field, we calculate the current-voltage characteristics. We demonstrate that the Peltier cooling of the two-dimensional electron gas in the emitter GL can strongly affect the current-voltage characteristics resulting in their saturation. The obtained results can be important for the optimization of the hot-electron bolometric terahertz detectors and different devices based on GL heterostructures.« less

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

PubMed

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

2015-10-02

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

Shock-tube studies of atomic silicon emission in the spectral range 180 to 300 nm. [environment simulation for Jupiter probes

NASA Technical Reports Server (NTRS)

Prakash, S. G.; Park, C.

1978-01-01

Emission spectroscopy of shock-heated atomic silicon was performed in the spectral range 180 to 300 nm, in an environment simulating the ablation layer expected around a Jovian entry probe with a silica heat shield. From the spectra obtained at temperatures from 6000 to 10,000 K and electron number densities from 1 quadrillion to 100 quadrillion per cu cm, the Lorentzian line-widths were determined. The results showed that silicon lines are broadened significantly by both electrons (Stark broadening) and hydrogen atoms (Van der Waals broadening), and the combined line-widths are much larger than previously assumed. From the data, the Stark and the Van der Waals line-widths were determined for 34 silicon lines. Radiative transport through a typical shock layer was computed using the new line-width data. The computations showed that silicon emission in the hot region is large, but it is mostly absorbed in the colder region adjacent to the wall.

Stacking of 2D electron gases in Ge probed at the atomic level and its correlation to low-temperature magnetotransport.

PubMed

Scappucci, G; Klesse, W M; Hamilton, A R; Capellini, G; Jaeger, D L; Bischof, M R; Reidy, R F; Gorman, B P; Simmons, M Y

2012-09-12

Stacking of two-dimensional electron gases (2DEGs) obtained by δ-doping of Ge and patterned by scanning probe lithography is a promising approach to realize ultrascaled 3D epitaxial circuits, where multiple layers of active electronic components are integrated both vertically and horizontally. We use atom probe tomography and magnetotransport to correlate the real space 3D atomic distribution of dopants in the crystal with the quantum correction to the conductivity observed at low temperatures, probing if closely stacked δ-layers in Ge behave as independent 2DEGs. We find that at a separation of 9 nm the stacked-2DEGs, while interacting, still maintain their individuality in terms of electron transport and show long phase coherence lengths (∼220 nm). Strong vertical electron confinement is crucial to this finding, resulting in an interlayer scattering time much longer (∼1000 × ) than the scattering time within the dopant plane.

Hydroquinone-ZnO nano-laminate deposited by molecular-atomic layer deposition

NASA Astrophysics Data System (ADS)

Huang, Jie; Lucero, Antonio T.; Cheng, Lanxia; Hwang, Hyeon Jun; Ha, Min-Woo; Kim, Jiyoung

2015-03-01

In this study, we have deposited organic-inorganic hybrid semiconducting hydroquinone (HQ)/zinc oxide (ZnO) superlattices using molecular-atomic layer deposition, which enables accurate control of film thickness, excellent uniformity, and sharp interfaces at a low deposition temperature (150 °C). Self-limiting growth of organic layers is observed for the HQ precursor on ZnO surface. Nano-laminates were prepared by varying the number of HQ to ZnO cycles in order to investigate the physical and electrical effects of different HQ to ZnO ratios. It is indicated that the addition of HQ layer results in enhanced mobility and reduced carrier concentration. The highest Hall mobility of approximately 2.3 cm2/V.s and the lowest n-type carrier concentration of approximately 1.0 × 1018/cm3 were achieved with the organic-inorganic superlattice deposited with a ratio of 10 ZnO cycles to 1 HQ cycle. This study offers an approach to tune the electrical transport characteristics of ALD ZnO matrix thin films using an organic dopant. Moreover, with organic embedment, this nano-laminate material may be useful for flexible electronics.

4-Meth-oxy-3-(meth-oxy-meth-yl)benzalde-hyde.

PubMed

Zhang, Jing-Chao; Sun, Jun; Zhang, Juan; Liu, Guang-Lin; Guo, Cheng

2013-01-01

In the title compound, C10H12O3, the dihedral angle between the benzene ring and the meth-oxy-methyl side chain is 9.7 (2)°. The O atom of the aldehyde group and the C atom of the meth-oxy group deviate from the plane of the ring by 0.039 (3) and 0.338 (4) Å, respectively. The only inter-molecular inter-actions are very weak C-H⋯π inter-actions.

Incorporating an Electrode Modification Layer with a Vertical Phase Separated Photoactive Layer for Efficient and Stable Inverted Nonfullerene Polymer Solar Cells.

PubMed

Shi, Zhenzhen; Liu, Hao; Wang, Yaping; Li, Jinyan; Bai, Yiming; Wang, Fuzhi; Bian, Xingming; Hayat, Tasawar; Alsaedi, Ahmed; Tan, Zhan'ao

2017-12-20

For bulk heterojunction polymer solar cells (PSCs), the donors and acceptors featuring specific phase separation and concentration distribution within the electron donor/acceptor blends crucially affect the exciton dissociation and charge transportation. Herein, efficient and stable nonfullerene inverted PSCs incorporating a phase separated photoactive layer and a titanium chelate electrode modification layer are demonstrated. Water contact angle (WCA), scanning kelvin probe microscopy (SKPM), and atomic force microscopy (AFM) techniques are implemented to characterize the morphology of photoactive layers. Compared with the control conventional device, the short-circuit current density (J sc ) is enhanced from 14.74 to 17.45 mAcm -2 . The power conversion efficiency (PCE) for the inverted PSCs with a titanium (diisopropoxide)-bis-(2,4-pentanedionate) (TIPD) layer increases from 9.67% to 11.69% benefiting from the declined exciton recombination and fairly enhanced charge transportation. Furthermore, the nonencapsulated inverted device with a TIPD layer demonstrates the best long-term stability, 85% of initial PCE remaining and an almost undecayed open-circuit voltage (V oc ) after 1440 h. Our results reveal that the titanium chelate is an excellent electrode modification layer to incorporate with a vertical phase separated photoactive layer for producing high-efficiency and high-stability inverted nonfullerene PSCs.

Tailoring the charge carrier in few layers MoS2 field-effect transistors by Au metal adsorbate

NASA Astrophysics Data System (ADS)

Singh, Arun Kumar; Pandey, Rajiv K.; Prakash, Rajiv; Eom, Jonghwa

2018-04-01

It is an essential to tune the charge carrier concentrations in semiconductor in order to approach high-performance of the electronic and optoelectronic devices. Here, we report the effect of thin layer of gold (Au) metal on few layer (FL) molybdenum disulfide (MoS2) by atomic force microscopy (AFM), Raman spectroscopy and electrical charge transport measurements. The Raman spectra and charge transport measurements show that Au thin layer affect the electronic properties of the FL MoS2. After deposition of Au thin layer, the threshold voltages of FL MoS2 field-effect transistors (FETs) shift towards positive gate voltages, this reveal the p-doping in FL MoS2 nanosheets. The shift of peak frequencies of the Raman bands are also analyzed after the deposition of Au metal films of different thickness on FL MoS2 nanosheets. The surface morphology of Au metal on FL MoS2 is characterized by AFM and shows the smoother and denser film in comparison to Au metal on SiO2.

Deconstructing Temperature Gradients across Fluid Interfaces: The Structural Origin of the Thermal Resistance of Liquid-Vapor Interfaces

NASA Astrophysics Data System (ADS)

Muscatello, Jordan; Chacón, Enrique; Tarazona, Pedro; Bresme, Fernando

2017-07-01

The interfacial thermal resistance determines condensation-evaporation processes and thermal transport across material-fluid interfaces. Despite its importance in transport processes, the interfacial structure responsible for the thermal resistance is still unknown. By combining nonequilibrium molecular dynamics simulations and interfacial analyses that remove the interfacial thermal fluctuations we show that the thermal resistance of liquid-vapor interfaces is connected to a low density fluid layer that is adsorbed at the liquid surface. This thermal resistance layer (TRL) defines the boundary where the thermal transport mechanism changes from that of gases (ballistic) to that characteristic of dense liquids, dominated by frequent particle collisions involving very short mean free paths. We show that the thermal conductance is proportional to the number of atoms adsorbed in the TRL, and hence we explain the structural origin of the thermal resistance in liquid-vapor interfaces.

Direct extraction of lead (II) from untreated human blood serum using restricted access carbon nanotubes and its determination by atomic absorption spectrometry.

PubMed

Barbosa, Valéria Maria Pereira; Barbosa, Adriano Francisco; Bettini, Jefferson; Luccas, Pedro Orival; Figueiredo, Eduardo Costa

2016-01-15

Oxidized carbon nanotubes were covered with layers of bovine serum albumin to result in so-called restricted-access carbon nanotubes (RACNTs). This material can extract Pb(2+) ions directly from untreated human blood serum while excluding all the serum proteins. The RACNTs have a protein exclusion capacity of almost 100% and a maximum Pb(2+) adsorption capacity of 34.5mg g(-1). High resolution transmission electron microscopy, scanning transmission electron microscopy and energy dispersive spectroscopy were used to confirm the BSA layer and Pb(2+) adsorption sites. A mini-column filled with RACNTs was used in an on-line solid phase extraction system coupled to a thermospray flame furnace atomic absorption spectrometry. At optimized experimental conditions, the method has a detection limit as low as 2.1µg L(-1), an enrichment factor of 5.5, and inter- and intra-day precisions (expressed as relative standard deviation) of <8.1%. Recoveries of the Pb(2+) spiked samples ranged from 89.4% to 107.3% for the extraction from untreated human blood serum. Copyright © 2015 Elsevier B.V. All rights reserved.

Effect of sulfur passivation on the InP surface prior to plasma-enhanced chemical vapor deposition of SiNx

NASA Astrophysics Data System (ADS)

Tang, Hengjing; Wu, Xiaoli; Xu, Qinfei; Liu, Hongyang; Zhang, Kefeng; Wang, Yang; He, Xiangrong; Li, Xue; Gong, Hai Mei

2008-03-01

The fabrication of Au/SiNx/InP metal-insulator-semiconductor (MIS) diodes has been achieved by depositing a layer of SiNx on the (NH4)2Sx-treated n-InP. The SiNx layer was deposited at 200 °C using plasma-enhanced chemical vapor deposition (PECVD). The effect of passivation on the InP surface before and after annealing was evaluated by current-voltage (I-V) and capacitance-voltage (C-V) measurements, and Auger electron spectroscopy (AES) analysis was used to investigate the depth profiles of several atoms. The results indicate that the SiNx passivation layer exhibits good insulative characteristics. The annealing process causes distinct inter-diffusion in the SiNx/InP interface and contributes to the decrease of the fixed charge density and minimum interface state density, which are 1.96 × 1012 cm-2 and 7.41 × 1011 cm-2 eV-1, respectively. A 256 × 1 InP/InGaAs/InP heterojunction photodiode, fabricated with sulfidation and SiNx passivation layer, has good response uniformity.

Ca(5)Zr(3)F(22).

PubMed

Oudahmane, Abdelghani; El-Ghozzi, Malika; Avignant, Daniel

2012-04-01

Single crystals of Ca(5)Zr(3)F(22), penta-calcium trizirconium docosafluoride, were obtained unexpectedly by solid-state reaction between CaF(2) and ZrF(4) in the presence of AgF. The structure of the title compound is isotypic with that of Sr(5)Zr(3)F(22) and can be described as being composed of layers with composition [Zr(3)F(20)](8-) made up from two different [ZrF(8)](4-) square anti-prisms (one with site symmetry 2) by corner-sharing. The layers extending parallel to the (001) plane are further linked by Ca(2+) cations, forming a three-dimensional network. Amongst the four crystallographically different Ca(2+) ions, three are located on twofold rotation axes. The Ca(2+) ions exhibit coordination numbers ranging from 8 to 12, depending on the cut off, with very distorted fluorine environments. Two of the Ca(2+) ions occupy inter-stices between the layers whereas the other two are located in void spaces of the [Zr(3)F(20)](8-) layer and alternate with the two Zr atoms along [010]. The crystal under investigation was an inversion twin.

Poly[tetra­aqua-μ3-benzene-1,2-di­carboxyl­ato-μ3-bromido-penta-μ2-bromido-octa-μ3-isonicotinato-hepta­copper(I)trilanthanum(III)

PubMed Central

Wang, Guo-Ming; Li, Zeng-Xin; Xue, Shu-Yun; Liu, Hui-Luan

2009-01-01

A new lanthanum(III)–copper(I) heterometallic coordination polymer, [Cu7La3Br6(C6H4NO2)8(C8H4O4)(H2O)4]n, has been prepared by a hydro­thermal method. Of the three La atoms in the asymmetric unit, two are eight-coordinate with bicapped trigonal–prismatic configurations; the third is nine-coordinated and has a tricapped trigonal–prismatic coordination geometry. Of the seven Cu atoms, two are two-coordinate with CuBrN and CuN2 ligand sets, three have trigonal configurations, viz. CuBrN2, CuBr2N and CuBr3, while the remaining two adopt distorted tetra­hedral CuBr3N geometries. In the crystal structure, adjacent La centers are linked by isonicotinate (IN−) and benzene-1,2-dicarboxyl­ate ligands to form a two-dimensional La–carboxyl­ate layer in the ab plane. These layers are further inter­connected with each other by bridging [Cu(IN)2] motifs, leading to an unusual three-dimensional heterometallic Cu–halide–lanthanide–organic framework, with the inorganic [Cu6Br6]n chains located in the resulting channels. Two Cu atoms are disordered over two positions, both with site occupancy factors of 0.80 and 0.20. O—H⋯O hydrogen bonding between water molecules and carboxylate O atoms helps to consolidate the crystal packing. PMID:21583784

Synchronization and Inter-Layer Interactions of Noise-Driven Neural Networks

PubMed Central

Yuniati, Anis; Mai, Te-Lun; Chen, Chi-Ming

2017-01-01

In this study, we used the Hodgkin-Huxley (HH) model of neurons to investigate the phase diagram of a developing single-layer neural network and that of a network consisting of two weakly coupled neural layers. These networks are noise driven and learn through the spike-timing-dependent plasticity (STDP) or the inverse STDP rules. We described how these networks transited from a non-synchronous background activity state (BAS) to a synchronous firing state (SFS) by varying the network connectivity and the learning efficacy. In particular, we studied the interaction between a SFS layer and a BAS layer, and investigated how synchronous firing dynamics was induced in the BAS layer. We further investigated the effect of the inter-layer interaction on a BAS to SFS repair mechanism by considering three types of neuron positioning (random, grid, and lognormal distributions) and two types of inter-layer connections (random and preferential connections). Among these scenarios, we concluded that the repair mechanism has the largest effect for a network with the lognormal neuron positioning and the preferential inter-layer connections. PMID:28197088

Synchronization and Inter-Layer Interactions of Noise-Driven Neural Networks.

PubMed

Yuniati, Anis; Mai, Te-Lun; Chen, Chi-Ming

2017-01-01

In this study, we used the Hodgkin-Huxley (HH) model of neurons to investigate the phase diagram of a developing single-layer neural network and that of a network consisting of two weakly coupled neural layers. These networks are noise driven and learn through the spike-timing-dependent plasticity (STDP) or the inverse STDP rules. We described how these networks transited from a non-synchronous background activity state (BAS) to a synchronous firing state (SFS) by varying the network connectivity and the learning efficacy. In particular, we studied the interaction between a SFS layer and a BAS layer, and investigated how synchronous firing dynamics was induced in the BAS layer. We further investigated the effect of the inter-layer interaction on a BAS to SFS repair mechanism by considering three types of neuron positioning (random, grid, and lognormal distributions) and two types of inter-layer connections (random and preferential connections). Among these scenarios, we concluded that the repair mechanism has the largest effect for a network with the lognormal neuron positioning and the preferential inter-layer connections.

catena-Poly[bis(1,3-benzo­thia­zol-3-ium) [[di­chlorido­anti­monate(III)]-di-μ-chlorido-μ-oxido-[chlorido­anti­monate(III)]-μ-chlorido

PubMed Central

Chebout, Oussama; Boudraa, Mhamed; Bouacida, Sofiane; Merazig, Hocine; Boudaren, Chaouki

2016-01-01

The title compound, {(C7H6NS)2[Sb2Cl6O]}n, contains two benzo­thia­zolidium cations and one tri-μ-chlorido-tri­chlorido-μ-oxido-di­anti­monate(III) anion. The structure of the inorganic cation may be described as as being built up from two polyhedra, i.e. a square-pyramidal SbCl4O and a distorted octa­hedral SbOCl5 unit, sharing a common face (comprising the O atom and two Cl atoms). The two benzo­thia­zole cations are quasi-planar and subtend a dihedral angle of 19.93 (5)°. The crystal packing can be described by alternating (100) layers and [001] chains of the organic cations and inorganic anions connected through an extensive three-dimensional network of N—H⋯Cl, C—H⋯O and C—H⋯Cl hydrogen bonds. This is consolidated by slipped π–π stacking, with centroid-to-centroid distances between the benzo­thia­zole rings of 3.7111 (18)–3.8452 (16) Å. These inter­actions link the mol­ecules within the layers and also link the layers together and reinforce the cohesion of the ionic structure. PMID:26958390

Enhanced Efficiency of Polymer Light-Emitting Diodes by Dispersing Dehydrated Nanotube Titanic Acid in the Hole-buffer Layer

NASA Astrophysics Data System (ADS)

Qian, L.; Xu, Z.; Teng, F.; Duan, X.-X.; Jin, Z.-S.; Du, Z.-L.; Li, F.-S.; Zheng, M.-J.; Wang, Y.-S.

2007-06-01

Efficiency of polymer light-emitting diodes (PLEDs) with poly(2-methoxy-5-(2-ethyl hexyloxy)- p-phenylene vinylene) (MEH-PPV) as an emitting layer was improved if a dehydrated nanotubed titanic acid (DNTA) doped hole-buffer layer polyethylene dioxythiophene (PEDOT) was used. Photoluminescence (PL) and Raman spectra indicated a stronger interaction between DNTA and sulfur atom in thiophene of PEDOT, which suppresses the chemical interaction between vinylene of MEH-PPV and thiophene of PEDOT. The interaction decreases the defect states in an interface region to result in enhancement in device efficiency, even though the hole transporting ability of PEDOT was decreased.

Etch-free patterning of poly(3,4-ethylenedioxythiophene)-poly(styrenesulfonate) for optoelectronics.

PubMed

Rutledge, Steven A; Helmy, Amr S

2015-02-25

Spatial control of the conductivity of poly(3,4-ethylenedioxythiophene)-poly(styrenesulfonate) (PEDOT:PSS) is demonstrated through the use of ultraviolet (UV) exposure. With appropriate UV exposure, electrical characterization shows that the in-plane sheet resistance of PEDOT:PSS films is increased by 4 orders of magnitude compared to unexposed regions. Characterization of the films using Raman spectroscopy identifies a significant reduction of the inter-ring stretching modes between PEDOT monomers and a morphological shift from the quinoid to benzoid form of PEDOT. Additional analysis using Fourier transform infrared spectroscopy indicates a reduction in film doping and a decrease in C═C vibrational modes that are associated with PEDOT oligomer length. Height and phase images of these films obtained from atomic force microscopy exhibit a loss of phase segregation in the film between the PEDOT grains and PSS regions. Spectroscopic ellipsometry highlights an increase in both the real and imaginary components of the index upon UV exposure. This broad range of analysis consistently suggests that the increased resistivity can be attributed to a significant reduction in material doping caused by scission-driven decomposition of the conductive PEDOT chains. When flood exposure is combined with the use of an appropriate UV blocking mask, patterning in the conductivity of PEDOT:PSS films can be realized. In contrast to other patterning approaches, no resist development or etching is required for the electrical isolation of certain regions. To demonstrate the efficacy of this process, an organic light emitting diode was fabricated with UV-patterned PEDOT:PSS as a hole transport layer. The regions of unexposed PEDOT:PSS produced electroluminescence, whereas those exposed to UV remained unlit, enabling the realization of pixelated illumination with no removal of material.

An Eulerian two-phase flow model for sediment transport under realistic surface waves

NASA Astrophysics Data System (ADS)

Hsu, T. J.; Kim, Y.; Cheng, Z.; Chauchat, J.

2017-12-01

Wave-driven sediment transport is of major importance in driving beach morphology. However, the complex mechanisms associated with unsteadiness, free-surface effects, and wave-breaking turbulence have not been fully understood. Particularly, most existing models for sediment transport adopt bottom boundary layer approximation that mimics the flow condition in oscillating water tunnel (U-tube). However, it is well-known that there are key differences in sediment transport when comparing to large wave flume datasets, although the number of wave flume experiments are relatively limited regardless of its importance. Thus, a numerical model which can resolve the entire water column from the bottom boundary layer to the free surface can be a powerful tool. This study reports an on-going effort to better understand and quantify sediment transport under shoaling and breaking surface waves through the creation of open-source numerical models in the OpenFOAM framework. An Eulerian two-phase flow model, SedFoam (Cheng et al., 2017, Coastal Eng.) is fully coupled with a volume-of-fluid solver, interFoam/waves2Foam (Jacobsen et al., 2011, Int. J. Num. Fluid). The fully coupled model, named SedWaveFoam, regards the air and water phases as two immiscible fluids with the interfaces evolution resolved, and the sediment particles as dispersed phase. We carried out model-data comparisons with the large wave flume sheet flow data for nonbreaking waves reported by Dohmen-Janssen and Hanes (2002, J. Geophysical Res.) and good agreements were obtained for sediment concentration and net transport rate. By further simulating a case without free-surface (mimic U-tube condition), the effects of free-surface, most notably the boundary layer streaming effect on total transport, can be quantified.

High-harmonic generation by field enhanced femtosecond pulses in metal-sapphire nanostructure

PubMed Central

Han, Seunghwoi; Kim, Hyunwoong; Kim, Yong Woo; Kim, Young-Jin; Kim, Seungchul; Park, In-Yong; Kim, Seung-Woo

2016-01-01

Plasmonic high-harmonic generation (HHG) drew attention as a means of producing coherent extreme ultraviolet (EUV) radiation by taking advantage of field enhancement occurring in metallic nanostructures. Here a metal-sapphire nanostructure is devised to provide a solid tip as the HHG emitter, replacing commonly used gaseous atoms. The fabricated solid tip is made of monocrystalline sapphire surrounded by a gold thin-film layer, and intended to produce EUV harmonics by the inter- and intra-band oscillations of electrons driven by the incident laser. The metal-sapphire nanostructure enhances the incident laser field by means of surface plasmon polaritons, triggering HHG directly from moderate femtosecond pulses of ∼0.1 TW cm−2 intensities. The measured EUV spectra exhibit odd-order harmonics up to ∼60 nm wavelengths without the plasma atomic lines typically seen when using gaseous atoms as the HHG emitter. This experimental outcome confirms that the plasmonic HHG approach is a promising way to realize coherent EUV sources for nano-scale near-field applications in spectroscopy, microscopy, lithography and atto-second physics. PMID:27721374

Molecular beam epitaxy growth of SrO buffer layers on graphite and graphene for the integration of complex oxides

DOE PAGES

Ahmed, Adam S.; Wen, Hua; Ohta, Taisuke; ...

2016-04-27

Here, we report the successful growth of high-quality SrO films on highly-ordered pyrolytic graphite (HOPG) and single-layer graphene by molecular beam epitaxy. The SrO layers have (001) orientation as confirmed by X-ray diffraction (XRD) while atomic force microscopy measurements show continuous pinhole-free films having rms surface roughness of <1.5 Å. Moreover, transport measurements of exfoliated graphene, after SrO deposition, show a strong dependence between the Dirac point and Sr oxidation. As a result, the SrO is leveraged as a buffer layer for more complex oxide integration via the demonstration of (001) oriented SrTiO3 grown atop a SrO/HOPG stack.

Molecular beam epitaxy growth of SrO buffer layers on graphite and graphene for the integration of complex oxides

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

Ahmed, Adam S.; Wen, Hua; Ohta, Taisuke

Here, we report the successful growth of high-quality SrO films on highly-ordered pyrolytic graphite (HOPG) and single-layer graphene by molecular beam epitaxy. The SrO layers have (001) orientation as confirmed by X-ray diffraction (XRD) while atomic force microscopy measurements show continuous pinhole-free films having rms surface roughness of <1.5 Å. Moreover, transport measurements of exfoliated graphene, after SrO deposition, show a strong dependence between the Dirac point and Sr oxidation. As a result, the SrO is leveraged as a buffer layer for more complex oxide integration via the demonstration of (001) oriented SrTiO3 grown atop a SrO/HOPG stack.

Motion Tree Delineates Hierarchical Structure of Protein Dynamics Observed in Molecular Dynamics Simulation

PubMed Central

Moritsugu, Kei; Koike, Ryotaro; Yamada, Kouki; Kato, Hiroaki; Kidera, Akinori

2015-01-01

Molecular dynamics (MD) simulations of proteins provide important information to understand their functional mechanisms, which are, however, likely to be hidden behind their complicated motions with a wide range of spatial and temporal scales. A straightforward and intuitive analysis of protein dynamics observed in MD simulation trajectories is therefore of growing significance with the large increase in both the simulation time and system size. In this study, we propose a novel description of protein motions based on the hierarchical clustering of fluctuations in the inter-atomic distances calculated from an MD trajectory, which constructs a single tree diagram, named a “Motion Tree”, to determine a set of rigid-domain pairs hierarchically along with associated inter-domain fluctuations. The method was first applied to the MD trajectory of substrate-free adenylate kinase to clarify the usefulness of the Motion Tree, which illustrated a clear-cut dynamics picture of the inter-domain motions involving the ATP/AMP lid and the core domain together with the associated amplitudes and correlations. The comparison of two Motion Trees calculated from MD simulations of ligand-free and -bound glutamine binding proteins clarified changes in inherent dynamics upon ligand binding appeared in both large domains and a small loop that stabilized ligand molecule. Another application to a huge protein, a multidrug ATP binding cassette (ABC) transporter, captured significant increases of fluctuations upon binding a drug molecule observed in both large scale inter-subunit motions and a motion localized at a transmembrane helix, which may be a trigger to the subsequent structural change from inward-open to outward-open states to transport the drug molecule. These applications demonstrated the capabilities of Motion Trees to provide an at-a-glance view of various sizes of functional motions inherent in the complicated MD trajectory. PMID:26148295

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

Yang, Liang; Wang, C. Z.; Lin, Shiwei

Understanding of metal oxidation is very critical to corrosion control, catalysis synthesis, and advanced materials engineering. Metal oxidation is a very complex phenomenon, with many different processes which are coupled and involved from the onset of reaction. In this work, the initial stage of oxidation on titanium surface was investigated in atomic scale by molecular dynamics (MD) simulations using a reactive force field (ReaxFF). We show that oxygen transport is the dominant process during the initial oxidation. Our simulation also demonstrate that a compressive stress was generated in the oxide layer which blocked the oxygen transport perpendicular to the Titaniummore » (0001) surface and further prevented oxidation in the deeper layers. As a result, the mechanism of initial oxidation observed in this work can be also applicable to other self-limiting oxidation.« less

DFT calculations of strain and interface effects on electronic structures and magnetic properties of L10-FePt/Ag heterojunction of GMR applications

NASA Astrophysics Data System (ADS)

Pramchu, Sittichain; Jaroenjittichai, Atchara Punya; Laosiritaworn, Yongyut

2018-03-01

In this work, density functional theory (DFT) was employed to investigate the effect of strain and interface on electronic structures and magnetic properties of L10-FePt/Ag heterojunction. Two possible interface structures of L10-FePt(001)/Ag(001), that is, interface between Fe and Ag layers (Fe/Ag) and between Pt and Ag layers (Pt/Ag), were inspected. It was found that Pt/Ag interface is more stable than Fe/Ag interface due to its lower formation energy. Further, under the lattice mismatch induced tensile strain, the enhancement of magnetism for both Fe/Ag and Pt/Ag interface structures has been found to have progressed, though the magnetic moments of "interfacial" Fe and Pt atoms have been found to have decreased. To explain this further, the local density of states (LDOS) analysis suggests that interaction between Fe (Pt) and Ag near Fe/Ag (Pt/Ag) interface leads to spin symmetry breaking of the Ag atom and hence induces magnetism magnitude. In contrast, the magnetic moments of interfacial Fe and Pt atoms reduce because of the increase in the electronic states near the Fermi level of the minority-spin electrons. In addition, the significant enhancements of the LDOS near the Fermi levels of the minority-spin electrons signify the boosting of the transport properties of the minority-spin electrons and hence the spin-dependent electron transport at this ferromagnet/metal interface. From this work, it is expected that this clarification of the interfacial magnetism may inspire new innovation on how to improve spin-dependent electron transport for enhancing the giant magnetoresistance (GMR) ratio of potential GMR-based spintronic devices.

Quantized edge modes in atomic-scale point contacts in graphene

NASA Astrophysics Data System (ADS)

Kinikar, Amogh; Phanindra Sai, T.; Bhattacharyya, Semonti; Agarwala, Adhip; Biswas, Tathagata; Sarker, Sanjoy K.; Krishnamurthy, H. R.; Jain, Manish; Shenoy, Vijay B.; Ghosh, Arindam

2017-07-01

The zigzag edges of single- or few-layer graphene are perfect one-dimensional conductors owing to a set of gapless states that are topologically protected against backscattering. Direct experimental evidence of these states has been limited so far to their local thermodynamic and magnetic properties, determined by the competing effects of edge topology and electron-electron interaction. However, experimental signatures of edge-bound electrical conduction have remained elusive, primarily due to the lack of graphitic nanostructures with low structural and/or chemical edge disorder. Here, we report the experimental detection of edge-mode electrical transport in suspended atomic-scale constrictions of single and multilayer graphene created during nanomechanical exfoliation of highly oriented pyrolytic graphite. The edge-mode transport leads to the observed quantization of conductance close to multiples of G0 = 2e2/h. At the same time, conductance plateaux at G0/2 and a split zero-bias anomaly in non-equilibrium transport suggest conduction via spin-polarized states in the presence of an electron-electron interaction.

Quantized edge modes in atomic-scale point contacts in graphene.

PubMed

Kinikar, Amogh; Phanindra Sai, T; Bhattacharyya, Semonti; Agarwala, Adhip; Biswas, Tathagata; Sarker, Sanjoy K; Krishnamurthy, H R; Jain, Manish; Shenoy, Vijay B; Ghosh, Arindam

2017-07-01

The zigzag edges of single- or few-layer graphene are perfect one-dimensional conductors owing to a set of gapless states that are topologically protected against backscattering. Direct experimental evidence of these states has been limited so far to their local thermodynamic and magnetic properties, determined by the competing effects of edge topology and electron-electron interaction. However, experimental signatures of edge-bound electrical conduction have remained elusive, primarily due to the lack of graphitic nanostructures with low structural and/or chemical edge disorder. Here, we report the experimental detection of edge-mode electrical transport in suspended atomic-scale constrictions of single and multilayer graphene created during nanomechanical exfoliation of highly oriented pyrolytic graphite. The edge-mode transport leads to the observed quantization of conductance close to multiples of G 0  = 2e 2 /h. At the same time, conductance plateaux at G 0 /2 and a split zero-bias anomaly in non-equilibrium transport suggest conduction via spin-polarized states in the presence of an electron-electron interaction.

Nearly a Decade of CALIPSO Observations of Asian and Saharan Dust Properties Near Source and Transport Regions

NASA Technical Reports Server (NTRS)

Omar, Ali H.; Liu, Z.; Tackett, J.; Vaughan, M.; Trepte, C.; Winker, D.; H. Yu,

2015-01-01

The lidar on the Cloud-Aerosol Lidar and Infrared Pathfinder Satellite Observations (CALIPSO) mission, makes robust measurements of dust and has generated a length of record that is significant both seasonally and inter-annually. We exploit this record to determine a multi-year climatology of the properties of Asian and Saharan dust, in particular seasonal optical depths, layer frequencies, and layer heights of dust gridded in accordance with the Level 3 data products protocol, between 2006-2015. The data are screened using standard CALIPSO quality assurance flags, cloud aerosol discrimination (CAD) scores, overlying features and layer properties. To evaluate the effects of transport on the morphology, vertical extent and size of the dust layers, we compare probability distribution functions of the layer integrated volume depolarization ratios, geometric depths and integrated attenuated color ratios near the source to the same distributions in the far field or transport region. CALIPSO is collaboration between NASA and Centre National D'études Spatiales (CNES), was launched in April 2006 to provide vertically resolved measurements of cloud and aerosol distributions. The primary instrument on the CALIPSO satellite is the Cloud-Aerosol Lidar with Orthogonal Polarization (CALIOP), a near-nadir viewing two-wavelength polarization-sensitive instrument. The unique nature of CALIOP measurements make it quite challenging to validate backscatter profiles, aerosol type, and cloud phase, all of which are used to retrieve extinction and optical depth. To evaluate the uncertainty in the lidar ratios, we compare the values computed from dust layers overlying opaque water clouds, considered nominal, with the constant lidar ratio value used in the CALIOP algorithms for dust. We also explore the effects of noise on the CALIOP retrievals at daytime by comparing the distributions of the properties at daytime to the nighttime distributions.

First Principles Calculations on the Diffusion of Cu, Ag and Au Atoms or Aggregates on the Bulk and Surface of Titania

DTIC Science & Technology

2011-04-01

filament. The filament may be composed of the metal electrode which is transported into the insulator or due to the formation of sub-oxides. During the...possibility that ionic transport and red-ox processes are at the basis of the resistive switching. The idea is that the oxidation of the active metal...oxide layer and subsequent discard at the inert metal counter-electrode. This mechanism should lead to the formation of metal dendrimers inside the

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.

Novel atomic absorption spectrometric and rapid spectrophotometric methods for the quantitation of paracetamol in saliva: application to pharmacokinetic studies.

PubMed

Issa, M M; Nejem, R M; El-Abadla, N S; Al-Kholy, M; Saleh, Akila A

2008-01-01

A novel atomic absorption spectrometric method and two highly sensitive spectrophotometric methods were developed for the determination of paracetamol. These techniques based on the oxidation of paracetamol by iron (III) (method I); oxidation of p-aminophenol after the hydrolysis of paracetamol (method II). Iron (II) then reacts with potassium ferricyanide to form Prussian blue color with a maximum absorbance at 700 nm. The atomic absorption method was accomplished by extracting the excess iron (III) in method II and aspirates the aqueous layer into air-acetylene flame to measure the absorbance of iron (II) at 302.1 nm. The reactions have been spectrometrically evaluated to attain optimum experimental conditions. Linear responses were exhibited over the ranges 1.0-10, 0.2-2.0 and 0.1-1.0 mug/ml for method I, method II and atomic absorption spectrometric method, respectively. A high sensitivity is recorded for the proposed methods I and II and atomic absorption spectrometric method value indicate: 0.05, 0.022 and 0.012 mug/ml, respectively. The limit of quantitation of paracetamol by method II and atomic absorption spectrometric method were 0.20 and 0.10 mug/ml. Method II and the atomic absorption spectrometric method were applied to demonstrate a pharmacokinetic study by means of salivary samples in normal volunteers who received 1.0 g paracetamol. Intra and inter-day precision did not exceed 6.9%.

Novel Atomic Absorption Spectrometric and Rapid Spectrophotometric Methods for the Quantitation of Paracetamol in Saliva: Application to Pharmacokinetic Studies

PubMed Central

Issa, M. M.; Nejem, R. M.; El-Abadla, N. S.; Al-Kholy, M.; Saleh, Akila. A.

2008-01-01

A novel atomic absorption spectrometric method and two highly sensitive spectrophotometric methods were developed for the determination of paracetamol. These techniques based on the oxidation of paracetamol by iron (III) (method I); oxidation of p-aminophenol after the hydrolysis of paracetamol (method II). Iron (II) then reacts with potassium ferricyanide to form Prussian blue color with a maximum absorbance at 700 nm. The atomic absorption method was accomplished by extracting the excess iron (III) in method II and aspirates the aqueous layer into air-acetylene flame to measure the absorbance of iron (II) at 302.1 nm. The reactions have been spectrometrically evaluated to attain optimum experimental conditions. Linear responses were exhibited over the ranges 1.0-10, 0.2-2.0 and 0.1-1.0 μg/ml for method I, method II and atomic absorption spectrometric method, respectively. A high sensitivity is recorded for the proposed methods I and II and atomic absorption spectrometric method value indicate: 0.05, 0.022 and 0.012 μg/ml, respectively. The limit of quantitation of paracetamol by method II and atomic absorption spectrometric method were 0.20 and 0.10 μg/ml. Method II and the atomic absorption spectrometric method were applied to demonstrate a pharmacokinetic study by means of salivary samples in normal volunteers who received 1.0 g paracetamol. Intra and inter-day precision did not exceed 6.9%. PMID:20046743

Development of an inter-atomic potential for the Pd-H binary system.

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

Zimmerman, Jonathan A.; Hoyt, Jeffrey John; Leonard, Francois Leonard

2007-09-01

Ongoing research at Sandia National Laboratories has been in the area of developing models and simulation methods that can be used to uncover and illuminate the material defects created during He bubble growth in aging bulk metal tritides. Previous efforts have used molecular dynamics calculations to examine the physical mechanisms by which growing He bubbles in a Pd metal lattice create material defects. However, these efforts focused only on the growth of He bubbles in pure Pd and not on bubble growth in the material of interest, palladium tritide (PdT), or its non-radioactive isotope palladium hydride (PdH). The reason formore » this is that existing inter-atomic potentials do not adequately describe the thermodynamics of the Pd-H system, which includes a miscibility gap that leads to phase separation of the dilute (alpha) and concentrated (beta) alloys of H in Pd at room temperature. This document will report the results of research to either find or develop inter-atomic potentials for the Pd-H and Pd-T systems, including our efforts to use experimental data and density functional theory calculations to create an inter-atomic potential for this unique metal alloy system.« less

Correlated lateral phase separations in stacks of lipid membranes

NASA Astrophysics Data System (ADS)

Hoshino, Takuma; Komura, Shigeyuki; Andelman, David

2015-12-01

Motivated by the experimental study of Tayebi et al. [Nat. Mater. 11, 1074 (2012)] on phase separation of stacked multi-component lipid bilayers, we propose a model composed of stacked two-dimensional Ising spins. We study both its static and dynamical features using Monte Carlo simulations with Kawasaki spin exchange dynamics that conserves the order parameter. We show that at thermodynamical equilibrium, due to strong inter-layer correlations, the system forms a continuous columnar structure for any finite interaction across adjacent layers. Furthermore, the phase separation shows a faster dynamics as the inter-layer interaction is increased. This temporal behavior is mainly due to an effective deeper temperature quench because of the larger value of the critical temperature, Tc, for larger inter-layer interaction. When the temperature ratio, T/Tc, is kept fixed, the temporal growth exponent does not increase and even slightly decreases as a function of the increased inter-layer interaction.

Ballistic Anisotropic Magnetoresistance of Single-Atom Contacts.

PubMed

Schöneberg, J; Otte, F; Néel, N; Weismann, A; Mokrousov, Y; Kröger, J; Berndt, R; Heinze, S

2016-02-10

Anisotropic magnetoresistance, that is, the sensitivity of the electrical resistance of magnetic materials on the magnetization direction, is expected to be strongly enhanced in ballistic transport through nanoscale junctions. However, unambiguous experimental evidence of this effect is difficult to achieve. We utilize single-atom junctions to measure this ballistic anisotropic magnetoresistance (AMR). Single Co and Ir atoms are deposited on domains and domain walls of ferromagnetic Fe layers on W(110) to control their magnetization directions. They are contacted with nonmagnetic tips in a low-temperature scanning tunneling microscope to measure the junction conductances. Large changes of the magnetoresistance occur from the tunneling to the ballistic regime due to the competition of localized and delocalized d-orbitals, which are differently affected by spin-orbit coupling. This work shows that engineering the AMR at the single atom level is feasible.

Atomically thin p-n junctions with van der Waals heterointerfaces.

PubMed

Lee, Chul-Ho; Lee, Gwan-Hyoung; van der Zande, Arend M; Chen, Wenchao; Li, Yilei; Han, Minyong; Cui, Xu; Arefe, Ghidewon; Nuckolls, Colin; Heinz, Tony F; Guo, Jing; Hone, James; Kim, Philip

2014-09-01

Semiconductor p-n junctions are essential building blocks for electronic and optoelectronic devices. In conventional p-n junctions, regions depleted of free charge carriers form on either side of the junction, generating built-in potentials associated with uncompensated dopant atoms. Carrier transport across the junction occurs by diffusion and drift processes influenced by the spatial extent of this depletion region. With the advent of atomically thin van der Waals materials and their heterostructures, it is now possible to realize a p-n junction at the ultimate thickness limit. Van der Waals junctions composed of p- and n-type semiconductors--each just one unit cell thick--are predicted to exhibit completely different charge transport characteristics than bulk heterojunctions. Here, we report the characterization of the electronic and optoelectronic properties of atomically thin p-n heterojunctions fabricated using van der Waals assembly of transition-metal dichalcogenides. We observe gate-tunable diode-like current rectification and a photovoltaic response across the p-n interface. We find that the tunnelling-assisted interlayer recombination of the majority carriers is responsible for the tunability of the electronic and optoelectronic processes. Sandwiching an atomic p-n junction between graphene layers enhances the collection of the photoexcited carriers. The atomically scaled van der Waals p-n heterostructures presented here constitute the ultimate functional unit for nanoscale electronic and optoelectronic devices.

A shape-based inter-layer contours correspondence method for ICT-based reverse engineering

PubMed Central

Duan, Liming; Yang, Shangpeng; Zhang, Gui; Feng, Fei; Gu, Minghui

2017-01-01

The correspondence of a stack of planar contours in ICT (industrial computed tomography)-based reverse engineering, a key step in surface reconstruction, is difficult when the contours or topology of the object are complex. Given the regularity of industrial parts and similarity of the inter-layer contours, a specialized shape-based inter-layer contours correspondence method for ICT-based reverse engineering was presented to solve the above problem based on the vectorized contours. In this paper, the vectorized contours extracted from the slices consist of three graphical primitives: circles, arcs and segments. First, the correspondence of the inter-layer primitives is conducted based on the characteristics of the primitives. Second, based on the corresponded primitives, the inter-layer contours correspond with each other using the proximity rules and exhaustive search. The proposed method can make full use of the shape information to handle industrial parts with complex structures. The feasibility and superiority of this method have been demonstrated via the related experiments. This method can play an instructive role in practice and provide a reference for the related research. PMID:28489867

A shape-based inter-layer contours correspondence method for ICT-based reverse engineering.

PubMed

Duan, Liming; Yang, Shangpeng; Zhang, Gui; Feng, Fei; Gu, Minghui

2017-01-01

The correspondence of a stack of planar contours in ICT (industrial computed tomography)-based reverse engineering, a key step in surface reconstruction, is difficult when the contours or topology of the object are complex. Given the regularity of industrial parts and similarity of the inter-layer contours, a specialized shape-based inter-layer contours correspondence method for ICT-based reverse engineering was presented to solve the above problem based on the vectorized contours. In this paper, the vectorized contours extracted from the slices consist of three graphical primitives: circles, arcs and segments. First, the correspondence of the inter-layer primitives is conducted based on the characteristics of the primitives. Second, based on the corresponded primitives, the inter-layer contours correspond with each other using the proximity rules and exhaustive search. The proposed method can make full use of the shape information to handle industrial parts with complex structures. The feasibility and superiority of this method have been demonstrated via the related experiments. This method can play an instructive role in practice and provide a reference for the related research.

(Z)-N,N-Dimethyl-2-[phen­yl(pyridin-2-yl)methyl­idene]hydrazinecarbothio­amide

PubMed Central

Jayakumar, K.; Sithambaresan, M.; Prathapachandra Kurup, M. R.

2011-01-01

The title compound, C15H16N4S, exists in the Z conformation with the thionyl S atom lying cis to the azomethine N atom. The shortening of the N—N distance [1.3697 (17) Å] is due to extensive delocalization with the pyridine ring. The hydrazine–carbothio­amide unit is almost planar, with a maximum deviation of 0.013 (2) Å for the amide N atom. The stability of this conformation is favoured by the formation of an intra­molecular N—H⋯N hydrogen bond. The packing of the mol­ecules involves no classical inter­molecular hydrogen-bonding inter­actions; however, a C—H⋯π inter­action occurs. PMID:22199715

Potassium (2,2'-bipyridine-κN,N')bis-(carbonato-κO,O')cobaltate(III) dihydrate.

PubMed

Wang, Jian-Fei; Lin, Jian-Li

2010-09-30

In the title compound, K[Co(CO(3))(2)(C(10)H(8)N(2))]·2H(2)O, the Co(III) atom is coordinated by two bipyridine N atoms and four O atoms from two bidentate chelating carbonate anions, and thus adopts a distorted octa-hedral N(2)O(4) environment. The [Co(bipy)(CO(3))(2)](-) (bipy is 2,2'-bipyridine) -units are stacked along [100] via π-π stacking inter-actions, with inter-planar distances between the bipyridine rings of 3.36 (4) and 3.44 (6) Å, forming chains. Classical O-H⋯O hydrogen-bonding inter-actions link the chains, forming channels along (100) in which the K(+) ions reside and leading to a three-dimensional supra-molecular architecture.

In Situ Measurements of Sulfur Hexafluoride (SF6) and age of air from NH sources during the Atmospheric Tomography (ATom) global airborne survey

NASA Astrophysics Data System (ADS)

Elkins, J. W.; Moore, F. L.; Hintsa, E. J.; Ray, E. A.; Dutton, G. S.; Nance, J. D.; Hall, B. D.; Dlugokencky, E. J.; Sweeney, C.; Montzka, S. A.; Newman, P. A.

2017-12-01

Atmospheric SF6 is an excellent tracer of atmospheric transport in the troposphere, because of its long lifetime (850 years), mostly northern hemispheric (NH) emissions (95%), and high atmospheric growth rate ( 4%/yr.). The gas is used in the distribution of electrical power, because it is an excellent insulator. It is primarily released through its use (leaking and refilling) in high voltage power transformers. Two NOAA/GMD airborne, in situ gas chromatographs (GCs), PAN and other Trace Hydrohalocarbons ExpeRiment (PANTHER) and UAS Chromatograph for Atmospheric Trace Species (UCATS), operated on the first two circuits of the Atmospheric Tomography Mission (ATom-1 & ATom-2). Both instruments measure nitrous oxide (N2O) and sulfur hexafluoride (SF6) once every 70 seconds using a very sensitive electron capture detector (ECD). We combined both measurements into one data set for analysis of twice the amount of data, since both instruments are comparable and used the same gas standards. The main purpose of ATom is to study the influence of air quality on climate during the four seasons, where two seasons are completed so far. The altitude-latitude cross sections of SF6 mixing ratios during the ATom-1 (left) shows sources are mostly located in the NH ( 95%). The upper troposphere shows inter-hemispheric mixing. The polar stratosphere shows older air that is mixed with air from the mesospheric sink. Using the procedure described by Waugh et al., (2013) [JGR-Atmos. 10.1002/jgrd.50189] and a recent growth rate of 0.32 ppt yr-1, we have calculated the mean age of each SF6 measurement from its source at ground level in the NH (lat. range of 30-50°N). The contours of age (right) are in agreement with the mean inter-hemispheric exchange time (τNS) of 1.2 yr and higher ages in the polar stratosphere (2.5-3.0 yr).

Uniform large-area growth of nanotemplated high-quality monolayer MoS2

NASA Astrophysics Data System (ADS)

Young, Justin R.; Chilcote, Michael; Barone, Matthew; Xu, Jinsong; Katoch, Jyoti; Luo, Yunqiu Kelly; Mueller, Sara; Asel, Thaddeus J.; Fullerton-Shirey, Susan K.; Kawakami, Roland; Gupta, Jay A.; Brillson, Leonard J.; Johnston-Halperin, Ezekiel

2017-06-01

Over the past decade, it has become apparent that the extreme sensitivity of 2D crystals to surface interactions presents a unique opportunity to tune material properties through surface functionalization and the mechanical assembly of 2D heterostructures. However, this opportunity carries with it a concurrent challenge: an enhanced sensitivity to surface contamination introduced by standard patterning techniques that is exacerbated by the difficulty in cleaning these atomically thin materials. Here, we report a templated MoS2 growth technique wherein Mo is deposited onto atomically stepped sapphire substrates through a SiN stencil with feature sizes down to 100 nm and subsequently sulfurized at high temperature. These films have a quality comparable to the best MoS2 prepared by other methodologies, and the thickness of the resulting MoS2 patterns can be tuned layer-by-layer by controlling the initial Mo deposition. The quality and thickness of the films are confirmed by scanning electron, scanning tunneling, and atomic force microscopies; Raman, photoluminescence, and x-ray photoelectron spectroscopies; and electron transport measurements. This approach critically enables the creation of patterned, single-layer MoS2 films with pristine surfaces suitable for subsequent modification via functionalization and mechanical stacking. Further, we anticipate that this growth technique should be broadly applicable within the family of transition metal dichalcogenides.

Electron transport through triangular potential barriers with doping-induced disorder

NASA Astrophysics Data System (ADS)

Elpelt, R.; Wolst, O.; Willenberg, H.; Malzer, S.; Döhler, G. H.

2004-05-01

Electron transport through single-, double-, and triple-barrier structures created by the insertion of suitably δ-doped layers in GaAs is investigated. The results are compared with experiments on barriers of similar shape, but obtained by linear grading of the Al fraction x in AlxGa1-xAs structures. In the case of the doping-induced space-charge potential it is found that the effective barrier height for transport is much lower than expected from a simple model, in which uniform distribution of the doping charge within the doped layers is assumed. This reduction is quantitatively explained by taking into account the random distribution of the acceptor atoms within the δp-doped layers, which results in large spatial fluctuations of the barrier potential. The transport turns out to be dominated by small regions around the energetically lowest saddle points of the random space-charge potential. Additionally, independent on the dimensionality of the transport [three-dimensional (3D) to 3D in the single barrier, from 3D through 2D to 3D in the double barrier, and from 3D through 2D through 2D to 3D in the triple-barrier structure], fingerprints of 2D subband resonances are neither experimentally observed nor theoretically expected in the doping-induced structures. This is attributed to the disorder-induced random spatial fluctuations of the subband energies in the n layers which are uncorrelated for neighboring layers. Our interpretations of the temperature-dependent current-voltage characteristics are corroborated by comparison with the experimental and theoretical results obtained from the corresponding fluctuation-free AlxGa1-xAs structures. Quantitative agreement between theory and experiment is observed in both cases.

Layer Anti-Ferromagnetism on Bilayer Honeycomb Lattice

PubMed Central

Tao, Hong-Shuai; Chen, Yao-Hua; Lin, Heng-Fu; Liu, Hai-Di; Liu, Wu-Ming

2014-01-01

Bilayer honeycomb lattice, with inter-layer tunneling energy, has a parabolic dispersion relation, and the inter-layer hopping can cause the charge imbalance between two sublattices. Here, we investigate the metal-insulator and magnetic phase transitions on the strongly correlated bilayer honeycomb lattice by cellular dynamical mean-field theory combined with continuous time quantum Monte Carlo method. The procedures of magnetic spontaneous symmetry breaking on dimer and non-dimer sites are different, causing a novel phase transition between normal anti-ferromagnet and layer anti-ferromagnet. The whole phase diagrams about the magnetism, temperature, interaction and inter-layer hopping are obtained. Finally, we propose an experimental protocol to observe these phenomena in future optical lattice experiments. PMID:24947369

Highly insulating ferromagnetic cobaltite heterostructures

DOE PAGES

Choi, Woo Seok; Kang, Kyeong Tae; Jeen, Hyoungjeen; ...

2017-04-02

Ferromagnetic insulators are rather rare but possess great technological potential in, for example, spintronics. Individual control of ferromagnetic properties and electronic transport provides a useful design concept of multifunctional oxide heterostructures. We studied the close correlation among the magnetism, atomic structure, and electronic structure of oxide heterostructures composed of the ferromagnetic perovskite LaCoO 3 and the antiferromagnetic brownmillerite SrCoO 2.5 epitaxial thin film layers. By reversing the stacking sequence of the two layers, we could individually modify the electric resistance and saturation magnetic moment. Lastly, the ferromagnetic insulating behavior in the heterostructures was understood in terms of the electronic reconstructionmore » at the oxide surface/interfaces and crystalline quality of the constituent layers.« less

Highly insulating ferromagnetic cobaltite heterostructures

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

Choi, Woo Seok; Kang, Kyeong Tae; Jeen, Hyoungjeen

Ferromagnetic insulators are rather rare but possess great technological potential in, for example, spintronics. Individual control of ferromagnetic properties and electronic transport provides a useful design concept of multifunctional oxide heterostructures. We studied the close correlation among the magnetism, atomic structure, and electronic structure of oxide heterostructures composed of the ferromagnetic perovskite LaCoO 3 and the antiferromagnetic brownmillerite SrCoO 2.5 epitaxial thin film layers. By reversing the stacking sequence of the two layers, we could individually modify the electric resistance and saturation magnetic moment. Lastly, the ferromagnetic insulating behavior in the heterostructures was understood in terms of the electronic reconstructionmore » at the oxide surface/interfaces and crystalline quality of the constituent layers.« less

Fabrication and electrochemical properties of insoluble fullerene-diamine adduct thin-films as buffer layer by alternate immersion process

NASA Astrophysics Data System (ADS)

Saito, Jo; Akiyama, Tsuyoshi; Suzuki, Atsushi; Oku, Takeo

2017-01-01

Insoluble fullerene-diamine adduct thin-films consisting of C60 and 1,2-diaminoethane were easily fabricated on an electrode by an alternate immersion process. Formation of the C60-diamine adduct films were confirmed using transmission absorption spectroscopy and atomic force microscopy. An inverted-type organic solar cells were fabricated by using the C60-diamine adduct film as the electron transport layer. The resultant photoelectric conversation performance of the solar cells suggested that photocurrent is generated via the photoexcitation of polythiophene. The result suggests that the present insoluble fullerene-diamine adduct films worked as buffer layer for organic thin-film solar cells.

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

PubMed

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

2018-04-18

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

Impact of the Topological Surface State on the Thermoelectric Transport in Sb2Te3 Thin Films.

PubMed

Hinsche, Nicki F; Zastrow, Sebastian; Gooth, Johannes; Pudewill, Laurens; Zierold, Robert; Rittweger, Florian; Rauch, Tomáš; Henk, Jürgen; Nielsch, Kornelius; Mertig, Ingrid

2015-04-28

Ab initio electronic structure calculations based on density functional theory and tight-binding methods for the thermoelectric properties of p-type Sb2Te3 films are presented. The thickness-dependent electrical conductivity and the thermopower are computed in the diffusive limit of transport based on the Boltzmann equation. Contributions of the bulk and the surface to the transport coefficients are separated, which enables to identify a clear impact of the topological surface state on the thermoelectric properties. When the charge carrier concentration is tuned, a crossover between a surface-state-dominant and a Fuchs-Sondheimer transport regime is achieved. The calculations are corroborated by thermoelectric transport measurements on Sb2Te3 films grown by atomic layer deposition.

Layered Chalcogenides beyond Graphene: from Electronic Structure Evolution to the Spin Transport

NASA Astrophysics Data System (ADS)

Yuan, Hongtao

2014-03-01

Recent efforts on graphene-like atomic layer materials, aiming at novel electronic properties and quantum phenomena beyond graphene, have attracted much attention for potential electronics/spintronics applications. Compared to the weak spin-orbit-interaction (SOI) in graphene, metal chalcogenides MX2 have heavy 4d/5d elements with strong atomic SOI, providing a unique way for generating spin polarization based on valleytronics physics. Indeed, such a spin-polarized band structure has been demonstrated theoretically and supported by optical investigations. However, despite these exciting progresses, following two important issues in MX2 community remain elusive: 1. the quantitative band structure of MX2 compounds (where are the valleys -band maxima/minima- locating in the BZ) have not been experimentally confirmed. Especially for those cleaved ultrathin mono- and bi-layer flakes hosting most of recently-reported exotic phenomena at the 2D limit, the direct detection for band dispersion becomes of great importance for valleytronics. 2. Spin transports have seldom been reported even though such a strong SOI system can serve as an ideal platform for the spin polarization and spin transport. In this work, we started from the basic electronic structures of representative MX2, obtained by ARPES, and investigated both the band variation between these compounds and their band evolution from bulk to the monolayer limit. After having a systematic understanding on band structures, we reported a giant Zeeman-type spin-polarization generated and modulated by an external electric field in WSe2 electric-double-layer transistors. The non-magnetic approach for realizing such an intriguing spin splitting not only keeps the system time-reversally invariant but also suggests a new paradigm for manipulating the spin-degrees of freedom of electrons. Acknowledge the support from DoE, BES, Division of MSE under contract DE-AC02-76SF00515.

Large scale 2D/3D hybrids based on gallium nitride and transition metal dichalcogenides.

PubMed

Zhang, Kehao; Jariwala, Bhakti; Li, Jun; Briggs, Natalie C; Wang, Baoming; Ruzmetov, Dmitry; Burke, Robert A; Lerach, Jordan O; Ivanov, Tony G; Haque, Md; Feenstra, Randall M; Robinson, Joshua A

2017-12-21

Two and three-dimensional (2D/3D) hybrid materials have the potential to advance communication and sensing technologies by enabling new or improved device functionality. To date, most 2D/3D hybrid devices utilize mechanical exfoliation or post-synthesis transfer, which can be fundamentally different from directly synthesized layers that are compatible with large scale industrial needs. Therefore, understanding the process/property relationship of synthetic heterostructures is priority for industrially relevant material architectures. Here we demonstrate the scalable synthesis of molybdenum disulfide (MoS 2 ) and tungsten diselenide (WSe 2 ) via metal organic chemical vapor deposition (MOCVD) on gallium nitride (GaN), and elucidate the structure, chemistry, and vertical transport properties of the 2D/3D hybrid. We find that the 2D layer thickness and transition metal dichalcogenide (TMD) choice plays an important role in the transport properties of the hybrid structure, where monolayer TMDs exhibit direct tunneling through the layer, while transport in few layer TMDs on GaN is dominated by p-n diode behavior and varies with the 2D/3D hybrid structure. Kelvin probe force microscopy (KPFM), low energy electron microscopy (LEEM) and X-ray photoelectron spectroscopy (XPS) reveal a strong intrinsic dipole and charge transfer between n-MoS 2 and p-GaN, leading to a degraded interface and high p-type leakage current. Finally, we demonstrate integration of heterogeneous 2D layer stacks of MoS 2 /WSe 2 on GaN with atomically sharp interface. Monolayer MoS 2 /WSe 2 /n-GaN stacks lead to near Ohmic transport due to the tunneling and non-degenerated doping, while few layer stacking is Schottky barrier dominated.

Induced nano-scale self-formed metal-oxide interlayer in amorphous silicon tin oxide thin film transistors.

PubMed

Liu, Xianzhe; Xu, Hua; Ning, Honglong; Lu, Kuankuan; Zhang, Hongke; Zhang, Xiaochen; Yao, Rihui; Fang, Zhiqiang; Lu, Xubing; Peng, Junbiao

2018-03-07

Amorphous Silicon-Tin-Oxide thin film transistors (a-STO TFTs) with Mo source/drain electrodes were fabricated. The introduction of a ~8 nm MoO x interlayer between Mo electrodes and a-STO improved the electron injection in a-STO TFT. Mo adjacent to the a-STO semiconductor mainly gets oxygen atoms from the oxygen-rich surface of a-STO film to form MoO x interlayer. The self-formed MoO x interlayer acting as an efficient interface modification layer could conduce to the stepwise internal transport barrier formation while blocking Mo atoms diffuse into a-STO layer, which would contribute to the formation of ohmic contact between Mo and a-STO film. It can effectively improve device performance, reduce cost and save energy for the realization of large-area display with high resolution in future.

Modeling growth kinetics of thin films made by atomic layer deposition in lateral high-aspect-ratio structures

NASA Astrophysics Data System (ADS)

Ylilammi, Markku; Ylivaara, Oili M. E.; Puurunen, Riikka L.

2018-05-01

The conformality of thin films grown by atomic layer deposition (ALD) is studied using all-silicon test structures with long narrow lateral channels. A diffusion model, developed in this work, is used for studying the propagation of ALD growth in narrow channels. The diffusion model takes into account the gas transportation at low pressures, the dynamic Langmuir adsorption model for the film growth and the effect of channel narrowing due to film growth. The film growth is calculated by solving the diffusion equation with surface reactions. An efficient analytic approximate solution of the diffusion equation is developed for fitting the model to the measured thickness profile. The fitting gives the equilibrium constant of adsorption and the sticking coefficient. This model and Gordon's plug flow model are compared. The simulations predict the experimental measurement results quite well for Al2O3 and TiO2 ALD processes.

1,3-Bis(2,3,5,6-tetra­fluoro-4-iodo­phen­oxy)-2,2-bis­[(2,3,5,6-tetra­fluoro-4-iodo­phen­oxy)meth­yl]propane

PubMed Central

Cavallo, Gabriella; Metrangolo, Pierangelo; Pilati, Tullio; Resnati, Giuseppe; Terraneo, Giancarlo; Ursini, Maurizio

2013-01-01

In the crystal structure of the title compound, C29H8F16I4O4, short I⋯I and I⋯F contacts, which can be understood as halogen bonds (XBs), represent the strongest inter­molecular inter­actions, consistent with the presence of I and F atoms, and the absence of H atoms, at the periphery of the mol­ecule. In addition, π–π stacking inter­actions between tetra­fluoro­iodo­phenyl (TFIP) groups and five short F⋯F inter­actions are present. PMID:23634113

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

Wang, Changlei; Xiao, Chuanxiao; Yu, Yue

Through detailed device characterization using cross-sectional Kelvin probe force microscopy (KPFM) and trap density of states measurements, we identify that the J-V hysteresis seen in planar organic-inorganic hybrid perovskite solar cells (PVSCs) using SnO 2 electron selective layers (ESLs) synthesized by low-temperature plasma-enhanced atomic-layer deposition (PEALD) method is mainly caused by the imbalanced charge transportation between the ESL/perovskite and the hole selective layer/perovskite interfaces. We find that this charge transportation imbalance is originated from the poor electrical conductivity of the low-temperature PEALD SnO 2 ESL. We further discover that a facile low-temperature thermal annealing of SnO 2 ESLs can effectivelymore » improve the electrical mobility of low-temperature PEALD SnO 2 ESLs and consequently significantly reduce or even eliminate the J-V hysteresis. With the reduction of J-V hysteresis and optimization of deposition process, planar PVSCs with stabilized output powers up to 20.3% are achieved. Here, the results of this study provide insights for further enhancing the efficiency of planar PVSCs.« less

Disentangling atomic-layer-specific x-ray absorption spectra by Auger electron diffraction spectroscopy

NASA Astrophysics Data System (ADS)

Matsui, Fumihiko; Matsushita, Tomohiro; Kato, Yukako; Hashimoto, Mie; Daimon, Hiroshi

2009-11-01

In order to investigate the electronic and magnetic structures of each atomic layer at subsurface, we have proposed a new method, Auger electron diffraction spectroscopy, which is the combination of x-ray absorption spectroscopy (XAS) and Auger electron diffraction (AED) techniques. We have measured a series of Ni LMM AED patterns of the Ni film grown on Cu(001) surface for various thicknesses. Then we deduced a set of atomic-layer-specific AED patterns in a numerical way. Furthermore, we developed an algorithm to disentangle XANES spectra from different atomic layers using these atomic-layer-specific AED patterns. Surface and subsurface core level shift were determined for each atomic layer.

Aqua-(3-fluoro-benzoato-κO)(3-fluoro-benzoato-κO,O')(1,10-phenanthroline-κN,N')cobalt(II).

PubMed

Wang, Xiao-Hui; Sun, Li-Mei

2012-01-01

In the title compound, [Co(C(7)H(4)FO(2))(2)(C(12)H(8)N(2))(H(2)O)], the Co(II) ion is coordinated by two O atoms from one 3-fluoro-benzoate (fb) ligand and one O atom from another fb ligand, two N atoms from the 1,10-phenanthroline ligand and a water mol-ecule in a distorted octa-hedral geometry. An intra-molecular O-H⋯O hydrogen bond occurs. Inter-molecular O-H⋯O hydrogen bonds link pairs of mol-ecules into centrosymmetric dimers. Weak inter-molecular C-H⋯O and C-H⋯F hydrogen bonds and π-π inter-actions between the aromatic rings [shortest centroid-centroid distance = 3.4962 (2) Å] further stabilize the crystal packing.

Emplacement mechanisms of contrasting debris avalanches at Volcán Mombacho (Nicaragua), provided by structural and facies analysis

NASA Astrophysics Data System (ADS)

Shea, Thomas; van Wyk de Vries, Benjamin; Pilato, Martín

2008-07-01

We study the lithology, structure, and emplacement of two debris-avalanche deposits (DADs) with contrasting origins and materials from the Quaternary-Holocene Mombacho Volcano, Nicaragua. A clear comparison is possible because both DADs were emplaced onto similar nearly flat (3° slope) topography with no apparent barrier to transport. This lack of confinement allows us to study, in nature, the perfect case scenario of a freely spreading avalanche. In addition, there is good evidence that no substratum was incorporated in the events during flow, so facies changes are related only to internal dynamics. Mombacho shows evidence of at least three large flank collapses, producing the two well-preserved debris avalanches of this study; one on its northern flank, “Las Isletas,” directed northeast, and the other on its southern flank, “El Crater,” directed south. Other south-eastern features indicate that the debris-avalanche corresponding to the third collapse (La Danta) occurred before Las Isletas and El Crater events. The materials involved in each event were similar, except in their alteration state and in the amount of substrata initially included in the collapse. While “El Crater” avalanche shows no signs of substratum involvement and has characteristics of a hydrothermal weakening-related collapse, the “Las Isletas” avalanche involves significant substratum and was generated by gravity spreading-related failure. The latter avalanche may have interacted with Lake Nicaragua during transport, in which case its run-out could have been modified. Through a detailed morphological and structural description of the Mombacho avalanches, we provide two contrasting examples of non-eruptive volcanic flank collapse. We show that, remarkably, even with two distinct collapse mechanisms, the debris avalanches developed the same gross stratigraphy of a coarse layer above a fine layer. This fine layer provided a low friction basal slide layer. Whereas DAD layering and the run-outs are roughly similar, the distribution of structures is different and related to lithology: Las Isletas has clear proximal faults replaced distally by inter-hummock depressions where basal unit zones are exhumed, whereas El Crater has faults throughout, but the basal layer is hidden in the distal zone. Hummocky forms depend on material type, with steep hummocks being formed of coherent lava units, and low hummocks by matrix-rich units. In both avalanches, extensional structures predominate; the upper layers exclusively underwent longitudinal and lateral extension. This is consistent with evidence of only small amounts of block-to-block interactions during bulk horizontal spreading. The base of the moving mass accommodated transport by large amounts of simple shear. We suggest that contractional structures and inter-block collisions seen in many other avalanches are artifacts related to topographic confinement.

Strongly Interacting Fermi Gases In Two Dimensions

DTIC Science & Technology

2012-01-03

Correlated Quantum Fluids: From Ultracold Quantum Gases to QCD Plasmas. Figure 2 Spin Transport in Spin-Imbalanced, strongly interacting...atoms becomes confined to a stack of two-dimensional layers formed by a one-dimensional optical lattice . Decreasing the dimensionality leads to the...opening of a gap in radiofrequency spectra, even on the BCS-side of a Feshbach resonance. With increasing lattice depth, the measured binding energy

Dynamics of radiocesium exchange and interstratification in anhydrous clay interlayers: Bridging the atom and single crystal scales

NASA Astrophysics Data System (ADS)

Lammers, L. N.; Pestana, L. R.; Schaettle, K. B.; Head-Gordon, T.

2016-12-01

High structural charge clay minerals govern the transport and retention of radiocesium in soils and clay-rich geologic repositories. Cation exchange capacities in these phases are typically assumed to be limited to fast-exchanging basal and high-affinity edge sites, while ions in anhydrous interlayers, usually K+, are considered non-exchangeable. However, recent high resolution imaging and spectroscopic studies have demonstrated that Cs ions can in fact exchange with interlayer K without the formation of a hydrated intermediate.1,2 These exchange reactions result in sharp exchange fronts wherein K+ ions are completely replaced by Cs+ at the exchange interface, and the rate of exchange varies from layer to layer, resulting in the formation of interstratified structures (i.e., randomly alternating layers of exchanged and pristine interlayers). Currently, this process cannot be explained by any known exchange mechanism, and consequently, no kinetic expressions are available to account for this phenomenon in models of subsurface radiocesium fate and transport. We present a mesoscale model for direct exchange in anhydrous clay interlayers that is based on the kinetics of single ion migration events. Single atom migration kinetics derived from density functional theory (DFT) calculations are used as inputs to kinetic Monte Carlo (kMC) simulations, which capture the collective dynamics of the exchange process over length- and timescales relevant for implementation in reactive transport models. Potential energy surfaces derived from DFT demonstrate that exchange of Cs+ for K+ in anhydrous interlayers lowers the energy barrier to K ion migration by 145 kJ/mol, leading to a positive feedback mechanism that generates atomically sharp exchange fronts. Our work demonstrates the application of "coarse-graining" techniques to develop models for processes with characteristic length- and timescales not accessible by direct atomistic simulation. 1 Okumura T. et al. (2014) Direct observation of cesium at the interlayer region in phlogopite mica. Microscopy 63(1), 65-72. 2 Fuller A. J. et al. (2015) Caesium incorporation and retention in illite interlayers. Appl. Clay Sci. 108, 128-134.

Nonlinear and Nonequilibrium Spin Injection in Magnetic Tunneling Junctions

NASA Astrophysics Data System (ADS)

Guo, Hong

2007-03-01

Quantitative analysis of charge and spin quantum transport in spintronic devices requires an atomistic first principles approach that can handle nonlinear and nonequilibrium transport conditions. We have developed an approach for this purpose based on real space density functional theory (DFT) carried out within the Keldysh nonequilibrium Green's function formalism (NEGF). We report theoretical analysis of nonlinear and nonequilibrium spin injection and quantum transport in Fe/MgO/Fe trilayer structures as a function of external bias voltage. Devices with well relaxed atomic structures and with FeO oxidization layers are investigated as a function of external bias voltage. We also report calculations of nonequilibrium spin injection into molecular layers and graphene. Comparisons to experimental data will be presented. Work in collaborations with: Derek Waldron, Vladimir Timochevski (McGill University); Ke Xia (Institute of Physics, Chinese Academy of Science, Beijing, China); Eric Zhu, Jian Wang (University of Hong Kong); Paul Haney, and Allan MacDonald (University of Texas at Austin).

A two-dimensional Zn coordination polymer with a three-dimensional supra-molecular architecture.

PubMed

Liu, Fuhong; Ding, Yan; Li, Qiuyu; Zhang, Liping

2017-10-01

The title compound, poly[bis-{μ 2 -4,4'-bis-[(1,2,4-triazol-1-yl)meth-yl]biphenyl-κ 2 N 4 : N 4' }bis-(nitrato-κ O )zinc(II)], [Zn(NO 3 ) 2 (C 18 H 16 N 6 ) 2 ] n , is a two-dimensional zinc coordination polymer constructed from 4,4'-bis-[(1 H -1,2,4-triazol-1-yl)meth-yl]-1,1'-biphenyl units. It was synthesized and characterized by elemental analysis and single-crystal X-ray diffraction. The Zn II cation is located on an inversion centre and is coordinated by two O atoms from two symmetry-related nitrate groups and four N atoms from four symmetry-related 4,4'-bis-[(1 H -1,2,4-triazol-1-yl)meth-yl]-1,1'-biphenyl ligands, forming a distorted octa-hedral {ZnN 4 O 2 } coordination geometry. The linear 4,4'-bis-[(1 H -1,2,4-triazol-1-yl)meth-yl]-1,1'-biphenyl ligand links two Zn II cations, generating two-dimensional layers parallel to the crystallographic (132) plane. The parallel layers are connected by C-H⋯O, C-H⋯N, C-H⋯π and π-π stacking inter-actions, resulting in a three-dimensional supra-molecular architecture.

Covalent bonds are created by the drive of electron waves to lower their kinetic energy through expansion

PubMed Central

Schmidt, Michael W.; Ivanic, Joseph; Ruedenberg, Klaus

2014-01-01

An analysis based on the variation principle shows that in the molecules H2+, H2, B2, C2, N2, O2, F2, covalent bonding is driven by the attenuation of the kinetic energy that results from the delocalization of the electronic wave function. For molecular geometries around the equilibrium distance, two features of the wave function contribute to this delocalization: (i) Superposition of atomic orbitals extends the electronic wave function from one atom to two or more atoms; (ii) intra-atomic contraction of the atomic orbitals further increases the inter-atomic delocalization. The inter-atomic kinetic energy lowering that (perhaps counter-intuitively) is a consequence of the intra-atomic contractions drives these contractions (which per se would increase the energy). Since the contractions necessarily encompass both, the intra-atomic kinetic and potential energy changes (which add to a positive total), the fact that the intra-atomic potential energy change renders the total potential binding energy negative does not alter the fact that it is the kinetic delocalization energy that drives the bond formation. PMID:24880263

Covalent bonds are created by the drive of electron waves to lower their kinetic energy through expansion.

PubMed

Schmidt, Michael W; Ivanic, Joseph; Ruedenberg, Klaus

2014-05-28

An analysis based on the variation principle shows that in the molecules H2 (+), H2, B2, C2, N2, O2, F2, covalent bonding is driven by the attenuation of the kinetic energy that results from the delocalization of the electronic wave function. For molecular geometries around the equilibrium distance, two features of the wave function contribute to this delocalization: (i) Superposition of atomic orbitals extends the electronic wave function from one atom to two or more atoms; (ii) intra-atomic contraction of the atomic orbitals further increases the inter-atomic delocalization. The inter-atomic kinetic energy lowering that (perhaps counter-intuitively) is a consequence of the intra-atomic contractions drives these contractions (which per se would increase the energy). Since the contractions necessarily encompass both, the intra-atomic kinetic and potential energy changes (which add to a positive total), the fact that the intra-atomic potential energy change renders the total potential binding energy negative does not alter the fact that it is the kinetic delocalization energy that drives the bond formation.

Designing Two-Dimensional Dirac Heterointerfaces of Few-Layer Graphene and Tetradymite-Type Sb2Te3 for Thermoelectric Applications.

PubMed

Jang, Woosun; Lee, Jiwoo; In, Chihun; Choi, Hyunyong; Soon, Aloysius

2017-12-06

Despite the ubiquitous nature of the Peltier effect in low-dimensional thermoelectric devices, the influence of finite temperature on the electronic structure and transport in the Dirac heterointerfaces of the few-layer graphene and layered tetradymite, Sb 2 Te 3 (which coincidently have excellent thermoelectric properties) are not well understood. In this work, using the first-principles density-functional theory calculations, we investigate the detailed atomic and electronic structure of these Dirac heterointerfaces of graphene and Sb 2 Te 3 and further re-examine the effect of finite temperature on the electronic band structures using a phenomenological temperature-broadening model based on Fermi-Dirac statistics. We then proceed to understand the underlying charge redistribution process in this Dirac heterointerfaces and through solving the Boltzmann transport equation, we present the theoretical evidence of electron-hole asymmetry in its electrical conductivity as a consequence of this charge redistribution mechanism. We finally propose that the hexagonal-stacked Dirac heterointerfaces are useful as efficient p-n junction building blocks in the next-generation thermoelectric devices where the electron-hole asymmetry promotes the thermoelectric transport by "hot" excited charge carriers.

Early Stage of Oxidation on Titanium Surface by Reactive Molecular Dynamics Simulation

DOE PAGES

Yang, Liang; Wang, C. Z.; Lin, Shiwei; ...

2018-01-01

Understanding of metal oxidation is very critical to corrosion control, catalysis synthesis, and advanced materials engineering. Metal oxidation is a very complex phenomenon, with many different processes which are coupled and involved from the onset of reaction. In this work, the initial stage of oxidation on titanium surface was investigated in atomic scale by molecular dynamics (MD) simulations using a reactive force field (ReaxFF). We show that oxygen transport is the dominant process during the initial oxidation. Our simulation also demonstrate that a compressive stress was generated in the oxide layer which blocked the oxygen transport perpendicular to the Titaniummore » (0001) surface and further prevented oxidation in the deeper layers. As a result, the mechanism of initial oxidation observed in this work can be also applicable to other self-limiting oxidation.« less

Tunneling transport of mono- and few-layers magnetic van der Waals MnPS3

NASA Astrophysics Data System (ADS)

Lee, Sungmin; Choi, Ki-Young; Lee, Sangik; Park, Bae Ho; Park, Je-Geun; Emergent Phenomena Group Team; Department of Physics, Konkuk University Collaboration

We have investigated the tunneling transport of mono- and few-layers of MnPS3 by using conductive atomic force microscopy. Due to the band alignment of indium tin oxide/MnPS3/Pt-Ir tip junction, the key features of both Schottky junction and Fowler-Nordheim tunneling (FNT) were observed for all the samples with varying thickness. Using the FNT model and assuming the effective electron mass (0.5 me) of MnPS3, we estimate the tunneling barrier height to be 1.31 eV and the dielectric breakdown strength as 5.41 MV/cm. The work at the IBS CCES was supported by the research program of Institute for Basic Science. S.L. and B.H.P were supported by the National Research Foundation of Korea (NRF) Grants funded by the Korea government (MSIP).

Thermal-mechanical coupling effect on initial stage oxidation of Si(100) surface

NASA Astrophysics Data System (ADS)

Sun, Yu; Liu, Yilun; Chen, Xuefeng; Zhai, Zhi; Izumi, Satoshi

2018-04-01

The initial stage oxidation of biaxially strained Si(100) at temperatures ranging from 300 K to 1200 K has been investigated by Reactive Force Field Molecular Dynamics simulations. We reported that the oxidation process involving the reaction rate and the amount of absorbed O atoms could be enhanced by the coupling effect of higher temperatures and larger external tension. By fitting the simulation results, the relationship between absorbed oxygen and the coupling of temperature and strain was obtained. In probing the mechanism, we observed that there was a ballistic transport of O atoms, displaying an enhancement of inward penetration by external tension. Since such an inward transport was favored by thermal actuation, more O atoms penetrated into deeper layers when the 9% strained Si oxidized at 1200 K. Moreover, the evolution of stress in the surface region during the oxidation process was discussed, as well as the related oxide structure and the film quality. These present results may provide a way to understand the thermally-mechanically coupled chemical reactions and propose an effective approach to optimize microscale component processing in the electronic field.

New Development in Selective Laser Melting of Ti-6Al-4V: A Wider Processing Window for the Achievement of Fully Lamellar α + β Microstructures

NASA Astrophysics Data System (ADS)

Lui, E. W.; Xu, W.; Pateras, A.; Qian, M.; Brandt, M.

2017-12-01

Recent progress has shown that Ti-6Al-4V fabricated by selective laser melting (SLM) can achieve a fully lamellar α + β microstructure using 60 µm layer thickness in the as-built state via in situ martensite decomposition by manipulating the processing parameters. The potential to broaden the processing window was explored in this study by increasing the layer thickness to the less commonly used 90 µm. Fully lamellar α + β microstructures were produced in the as-built state using inter-layer times in the range of 1-12 s. Microstructural features such as the α-lath thickness and morphology were sensitive to both build height and inter-layer time. The α-laths produced using the inter-layer time of 1 s were much coarser than those produced with the inter-layer time of 12 s. The fine fully lamellar α + β structure resulted in tensile ductility of 11% and yield strength of 980 MPa. The tensile properties can be further improved by minimizing the presence of process-induced defects.

Nightglow on Venus: Venus Express NO(UV), O2(IR), and OH(IR) Observations and Implications for Upper Atmosphere Dynamics

NASA Astrophysics Data System (ADS)

Gerard, Jean-Claude

Ground-based and space observations have shown the presence of several emissions in the Venus nightglow. The gamma and delta bands of nitric oxide between 190 and 270 nm are ubiquitous on the Venus night side. They are excited by radiative recombination of N and O atoms created by photodissociation of CO2 and N2 molecules on the dayside of the planet. This emission has been extensively observed with the SPICAV spectrograph on board Venus Express. It shows a maximum limb brightness near 115 km. Similarly, the O2 (1 ∆) emission at 1.27 µm is excited by three-body recombination of O atoms which produces an airglow layer near 96 km, as was demonstrated by several studies based on observations with the VIRTIS instrument on Venus Express. The two emissions are variable in space and time and show little spatial correlation. The N and O atoms are transported to the night side by the subsolar to antisolar global circulation in the thermosphere generated by the thermal contrast between the two sides of Venus. A zonal circulation is also observed in the mesosphere and a region exists where both transport regimes influence the distribution of O and N atoms and the resulting airglow emissions. The statistical location of the NO and O2 bright spots is not identical, which suggests that the dynamical regime is different at the altitudes of the two layers. Finally, the statistical characteristics of the OH Meinel bands in the near infrared will be presented. This emission shows similarities with O2 (1 ∆), presumably because atomic oxygen is a common precursor to both emissions. The growing information on the brightness, vertical and horizontal distribution of these emissions now provides constraints on the dynamics prevailing in the Venus upper atmosphere.

Metafusion: A breakthrough in metallurgy

NASA Technical Reports Server (NTRS)

Joseph, Adrian A.

1994-01-01

The Metafuse Process is a patented development in the field of thin film coatings utilizing cold fusion which results in a true inter-dispersion of dissimilar materials along a gradual transition gradient through a boundary of several hundred atomic layers. The process is performed at ambient temperatures and pressures requiring relatively little energy and creating little or no heat. The process permits a remarkable range of material combinations and joining of materials which are normally incompatible. Initial applications include titanium carbide into and onto the copper resistance welding electrodes and tungsten carbide onto the cutting edges of tool steel blades. The process is achieved through application of an RF signal of low power and is based on the theory of vacancy fusion.

Fast method for reactor and feature scale coupling in ALD and CVD

DOEpatents

Yanguas-Gil, Angel; Elam, Jeffrey W.

2017-08-08

Transport and surface chemistry of certain deposition techniques is modeled. Methods provide a model of the transport inside nanostructures as a single-particle discrete Markov chain process. This approach decouples the complexity of the surface chemistry from the transport model, thus allowing its application under general surface chemistry conditions, including atomic layer deposition (ALD) and chemical vapor deposition (CVD). Methods provide for determination of determine statistical information of the trajectory of individual molecules, such as the average interaction time or the number of wall collisions for molecules entering the nanostructures as well as to track the relative contributions to thin-film growth of different independent reaction pathways at each point of the feature.

Scanning Auger Microprobe and atomic absorption studies of lunar volcanic volatiles

NASA Technical Reports Server (NTRS)

Cirlin, E. H.; Housley, R. M.

1979-01-01

Results on lunar volatile transport processes have been obtained by studying green and brown glass droplets, orange and black core tube samples and the surface sample 74241 with the Scanning Auger Microprobe (SAM) and by Flameless Atomic Absorption Analysis (FLAA). SAM analyses show that the most dominant volatiles in the top few atomic layers of droplets are Zn and S, confirming that the surface Zn and S are good indicators of pyroclastic origin, and they are not entirely present as ZnS. In addition, FLAA thermal release profiles show that almost all the Zn and Cd are on grain surfaces, indicating that Zn and Cd were completely outgassed from lava fountain products during the volcanic eruption, were recondensed during or after the eruptions, and are thus present as surface coating.

Adsorption of dysprosium on the graphite (0001) surface: Nucleation and growth at 300 K

DOE PAGES

Kwolek, Emma J.; Lei, Huaping; Lii-Rosales, Ann; ...

2016-06-13

We have studied nucleation and growth of Dy islands on the basal plane of graphite at 300 K using scanning tunneling microscopy, density functional theory (DFT) in a form that includes van der Waals interactions, and analytic theory. The interaction of atomic Dy with graphite is strong, while the diffusion barrier is small. Experiment shows that at 300 K, the density of nucleated islands is close to the value predicted for homogeneous nucleation, using critical nucleus size of 1 and the DFT-derived diffusion barrier. Homogeneous nucleation is also supported by the monomodal shape of the island size distributions. Comparison withmore » the published island density of Dy on graphene shows that the value is about two orders of magnitude smaller on graphite, which can be attributed to more effective charge screening in graphite. The base of each island is 3 atomic layers high and atomically ordered, forming a coincidence lattice with the graphite. Islands resist coalescence, probably due to multiple rotational orientations associated with the coincidence lattice. Upper levels grow as discernible single-atom layers. Analysis of the level populations reveals significant downward interlayer transport, which facilitates growth of the base. As a result, this island shape is metastable, since more compact three-dimensional islands form at elevated growth temperature.« less

Adsorption of dysprosium on the graphite (0001) surface: Nucleation and growth at 300 K

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

Kwolek, Emma J.; Lii-Rosales, Ann; Department of Chemistry, Iowa State University, Ames, Iowa 50011

2016-12-07

We have studied nucleation and growth of Dy islands on the basal plane of graphite at 300 K using scanning tunneling microscopy, density functional theory (DFT) in a form that includes van der Waals interactions, and analytic theory. The interaction of atomic Dy with graphite is strong, while the diffusion barrier is small. Experiment shows that at 300 K, the density of nucleated islands is close to the value predicted for homogeneous nucleation, using critical nucleus size of 1 and the DFT-derived diffusion barrier. Homogeneous nucleation is also supported by the monomodal shape of the island size distributions. Comparison withmore » the published island density of Dy on graphene shows that the value is about two orders of magnitude smaller on graphite, which can be attributed to more effective charge screening in graphite. The base of each island is 3 atomic layers high and atomically ordered, forming a coincidence lattice with the graphite. Islands resist coalescence, probably due to multiple rotational orientations associated with the coincidence lattice. Upper levels grow as discernible single-atom layers. Analysis of the level populations reveals significant downward interlayer transport, which facilitates growth of the base. This island shape is metastable, since more compact three-dimensional islands form at elevated growth temperature.« less

Radiation health research, 1986 - 1990

NASA Technical Reports Server (NTRS)

1991-01-01

A collection of 225 abstracts of radiation research sponsored by NASA during the period 1986 through 1990 is reported. Each abstract was categorized within one of four discipline areas: physics, biology, risk assessment, and microgravity. Topic areas within each discipline were assigned as follows: Physics - atomic physics, nuclear science, space radiation, radiation transport and shielding, and instrumentation; Biology - molecular biology, cellular radiation biology, tissue, organs and organisms, radioprotectants, and plants; Risk assessment - radiation health and epidemiology, space flight radiation health physics, inter- and intraspecies extrapolation, and radiation limits and standards; and Microgravity. When applicable subareas were assigned for selected topic areas. Keywords and author indices are provided.

Dispersion in tidally averaged transport equation

USGS Publications Warehouse

Cheng, R.T.; Casulli, V.

1992-01-01

A general governing inter-tidal transport equation for conservative solutes has been derived without invoking the weakly nonlinear approximation. The governing inter-tidal transport equation is a convection-dispersion equation in which the convective velocity is a mean Lagrangian residual current, and the inter-tidal dispersion coefficient is defined by a dispersion patch. When the weakly nonlinear condition is violated, the physical significance of the Stokes' drift, as used in tidal dynamics, becomes questionable. For nonlinear problems, analytical solutions for the mean Lagrangian residual current and for the inter-tidal dispersion coefficient do not exist, they must be determined numerically. A rectangular tidal inlet with a constriction is used in the first example. The solutions of the residual currents and the computed properties of the inter-tidal dispersion coefficient are used to illuminate the mechanisms of the inter-tidal transport processes. Then, the present formulation is tested in a geometrically complex tidal estuary – San Francisco Bay, California. The computed inter-tidal dispersion coefficients are in the range between 5×104 and 5×106 cm2/sec., which are consistent with the values reported in the literature

Exploration of Structural Changes in Lactose Permease on Sugar Binding and Proton Transport through Atomistic Simulations

NASA Astrophysics Data System (ADS)

Liu, Jin; Jewel, Yead; Dutta, Prashanta

2017-11-01

Escherichia coli lactose permease (LacY) actively transports lactose and other galactosides across cell membranes through lactose/H+ symport process. Lactose/H+ symport is a highly complex process that involves large-scale protein conformational changes. The complete picture of lactose/H+ symport is largely unclear. In this work, we develop the force field for sugar molecules compatible with PACE, a hybrid and coarse-grained force field that couples the united-atom protein models with the coarse-grained MARTINI water/lipid. After validation, we implement the new force field to investigate the binding of a β-D-galactopyranosyl-1-thio- β-D-galactopyranoside (TDG) molecule to a wild-type LacY. Transitions from inward-facing to outward-facing conformations upon TDG binding and protonation of Glu269 have been achieved from microsecond simulations. Both the opening of the periplasmic side and closure of the cytoplasmic side of LacY are consistent with experiments. Our analysis suggest that the conformational changes of LacY are a cumulative consequence of inter-domain H-bonds breaking at the periplasmic side, inter-domain salt-bridge formation at the cytoplasmic side, as well as the TDG orientational changes during the transition. This work is supported by US National Science Foundation under Grant No. CBET-1604211.

Surface morphology and interdiffusion of LiF in Alq3-based organic light-emitting devices.

PubMed

Lee, Young Joo; Li, Xiaolong; Kang, Da-Yeon; Park, Seong-Sik; Kim, Jinwoo; Choi, Jeong-Woo; Kim, Hyunjung

2008-09-01

Highly efficient organic light-emitting devices (OLEDs) have been realized by insertion of a thin insulating lithium fluoride (LiF) layer between aluminum (Al) cathode and an electron transport layer, tris-(8-hydroxyquinoline) aluminum (Alq(3)). In this paper, we study the surface morphology of LiF on Alq(3) by synchrotron X-ray scattering and atomic force microscopy (AFM) as a function of thickness of LiF. We also study the interdiffusion of LiF into Al cathode as well as into Alq(3) layer as a function of temperature. Initially, LiF molecules are distributed randomly as clusters on the Alq(3) layer and then gradually form a layer as increasing LiF thickness. The interdiffusion of LiF into Al occurs more actively than into Alq(3) in annealing process. LiF on Alq(3) induces the ordering of Al to (111) direction strongly with increasing LiF thickness.

Experimental demonstration of single electron transistors featuring SiO{sub 2} plasma-enhanced atomic layer deposition in Ni-SiO{sub 2}-Ni tunnel junctions

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

Karbasian, Golnaz, E-mail: Golnaz.Karbasian.1@nd.edu; McConnell, Michael S.; Orlov, Alexei O.

The authors report the use of plasma-enhanced atomic layer deposition (PEALD) to fabricate single-electron transistors (SETs) featuring ultrathin (≈1 nm) tunnel-transparent SiO{sub 2} in Ni-SiO{sub 2}-Ni tunnel junctions. They show that, as a result of the O{sub 2} plasma steps in PEALD of SiO{sub 2}, the top surface of the underlying Ni electrode is oxidized. Additionally, the bottom surface of the upper Ni layer is also oxidized where it is in contact with the deposited SiO{sub 2}, most likely as a result of oxygen-containing species on the surface of the SiO{sub 2}. Due to the presence of these surface parasitic layersmore » of NiO, which exhibit features typical of thermally activated transport, the resistance of Ni-SiO{sub 2}-Ni tunnel junctions is drastically increased. Moreover, the transport mechanism is changed from quantum tunneling through the dielectric barrier to one consistent with thermally activated resistors in series with tunnel junctions. The reduction of NiO to Ni is therefore required to restore the metal-insulator-metal (MIM) structure of the junctions. Rapid thermal annealing in a forming gas ambient at elevated temperatures is presented as a technique to reduce both parasitic oxide layers. This method is of great interest for devices that rely on MIM tunnel junctions with ultrathin barriers. Using this technique, the authors successfully fabricated MIM SETs with minimal trace of parasitic NiO component. They demonstrate that the properties of the tunnel barrier in nanoscale tunnel junctions (with <10{sup −15} m{sup 2} in area) can be evaluated by electrical characterization of SETs.« less

2-(4,5-Dihydro-1H-imidazol-2-yl)­pyridine

PubMed Central

Kia, Reza; Fun, Hoong-Kun; Kargar, Hadi

2009-01-01

In the mol­ecule of the title compound, C8H9N3, a new imidazoline derivative, the six- and five-membered rings are slightly twisted away from each other, forming a dihedral angle of 7.96 (15)°. In the crystal structure, neighbouring mol­ecules are linked together by inter­molecular N—H⋯N hydrogen bonds into extended one-dimensional chains along the a axis. The pyridine N atom is in close proximity to a carbon-bound H atom of the imidazoline ring, with an H⋯N distance of 2.70 Å, which is slightly shorter than the sum of the van der Waals radii of these atoms (2.75 Å). The crystal structure is further stabilized by inter­molecular C—H⋯π and π–π inter­actions (centroid-to-centroid distance 3.853 Å). PMID:21582505

Potassium (2,2′-bipyridine-κ2 N,N′)bis­(carbonato-κ2 O,O′)cobaltate(III) dihydrate

PubMed Central

Wang, Jian-Fei; Lin, Jian-Li

2010-01-01

In the title compound, K[Co(CO3)2(C10H8N2)]·2H2O, the Co(III) atom is coordinated by two bipyridine N atoms and four O atoms from two bidentate chelating carbonate anions, and thus adopts a distorted octa­hedral N2O4 environment. The [Co(bipy)(CO3)2]− (bipy is 2,2′-bipyridine) ­units are stacked along [100] via π–π stacking inter­actions, with inter­planar distances between the bipyridine rings of 3.36 (4) and 3.44 (6) Å, forming chains. Classical O—H⋯O hydrogen-bonding inter­actions link the chains, forming channels along (100) in which the K+ ions reside and leading to a three-dimensional supra­molecular architecture. PMID:21587447

Value of ITS information for congestion avoidance in inter-modal transportation systems : phase II.

DOT National Transportation Integrated Search

2010-03-01

Our project has four major mile-stones for the second year: : Mile-stone #1: Develop Dynamic Inter-modal Transportation Optimization Models: For : mostly air-road network and inter-modal networks significant to OHIO : MICHIGAN regions and our col...

Paving the way to nanoionics: atomic origin of barriers for ionic transport through interfaces.

PubMed

Frechero, M A; Rocci, M; Sánchez-Santolino, G; Kumar, Amit; Salafranca, J; Schmidt, Rainer; Díaz-Guillén, M R; Durá, O J; Rivera-Calzada, A; Mishra, R; Jesse, Stephen; Pantelides, S T; Kalinin, Sergei V; Varela, M; Pennycook, S J; Santamaria, J; Leon, C

2015-12-17

The blocking of ion transport at interfaces strongly limits the performance of electrochemical nanodevices for energy applications. The barrier is believed to arise from space-charge regions generated by mobile ions by analogy to semiconductor junctions. Here we show that something different is at play by studying ion transport in a bicrystal of yttria (9% mol) stabilized zirconia (YSZ), an emblematic oxide ion conductor. Aberration-corrected scanning transmission electron microscopy (STEM) provides structure and composition at atomic resolution, with the sensitivity to directly reveal the oxygen ion profile. We find that Y segregates to the grain boundary at Zr sites, together with a depletion of oxygen that is confined to a small length scale of around 0.5 nm. Contrary to the main thesis of the space-charge model, there exists no evidence of a long-range O vacancy depletion layer. Combining ion transport measurements across a single grain boundary by nanoscale electrochemical strain microscopy (ESM), broadband dielectric spectroscopy measurements, and density functional calculations, we show that grain-boundary-induced electronic states act as acceptors, resulting in a negatively charged core. Besides the possible effect of the modified chemical bonding, this negative charge gives rise to an additional barrier for ion transport at the grain boundary.

Paving the way to nanoionics: Atomic origin of barriers for ionic transport through interfaces

DOE PAGES

Frechero, M. A.; Rocci, M.; Sanchez-Santolino, G.; ...

2015-12-17

The blocking of ion transport at interfaces strongly limits the performance of electrochemical nanodevices for energy applications. The barrier is believed to arise from space-charge regions generated by mobile ions by analogy to semiconductor junctions. Here we show that something different is at play by studying ion transport in a bicrystal of yttria (9% mol) stabilized zirconia (YSZ), an emblematic oxide ion conductor. Aberration-corrected scanning transmission electron microscopy (STEM) provides structure and composition at atomic resolution, with the sensitivity to directly reveal the oxygen ion profile. We find that Y segregates to the grain boundary at Zr sites, together withmore » a depletion of oxygen that is confined to a small length scale of around 0.5 nm. Contrary to the main thesis of the space-charge model, there exists no evidence of a long-range O vacancy depletion layer. Combining ion transport measurements across a single grain boundary by nanoscale electrochemical strain microscopy (ESM), broadband dielectric spectroscopy measurements, and density functional calculations, we show that grain-boundary-induced electronic states act as acceptors, resulting in a negatively charged core. In conclusion, besides the possible effect of the modified chemical bonding, this negative charge gives rise to an additional barrier for ion transport at the grain boundary.« less

Iodine Systematics in the Ground Water of a Natural Setting

NASA Astrophysics Data System (ADS)

Renaud, R.; Clark, I. D.; Kotzer, T.; Bottomley, D.

2001-12-01

The transport and partitioning of 129I has been examined for a shallowly circulating ground water system at Sturgeon Falls in eastern Ontario. Vertical recharge occurs in a sandy aquifer with a seasonally inundated boreal forest. Concentrations of stable iodine, 129I, and tritium were measured on samples of ground water, precipitation, and soil litter. The present-day tritium profile delineates the position of the early 1960's thermonuclear bomb-pulse at a depth approximately 12 m. The concentrations of stable iodine for ground waters above, near and below the present-day bomb pulse were largely invariant, at approximately 0.5 ppb, whereas 129I concentrations decreased from 1.9 x 106 atoms/L at 9 m, to approximately 1.9 x 105 atoms/L on tritium-depleted waters occurring below the present-day location of the recharging thermonuclear bomb-test peak at 35 m. No substantial increases in the levels of 129I were evident in waters sampled near the present-day location of the thermonuclear bomb peak. Along a 30 cm soil profile, the concentrations of 129I ranged from approximately 4.3 x 108 atoms/g in the uppermost soil litter layer to 5.6 x 107 atoms/g in the siltier bottom soil horizons. Over that same profile, stable iodine varied from 4.7 ppm in the upper layers to 3.9 ppm in the lower layers. Rao and Fehn, 1999, measured iodine and 129I levels in surface waters and soils in western New York. They found 129I concentrations ranging from 3.5 x 108 atoms/g to 7.1 x 1010 atoms/g in the upper most layers of their soil cores, depending on the site's proximity to a former nuclear fuel reprocessing plant. Similarly, they noticed that the lower layers of their soil cores had 129I concentrations of at least an order of magnitude lower than the upper layers. It is proposed here that the levels of 129I in the deepest, tritium-depleted ground waters reflect the concentrations of 129I during the pre-thermonuclear testing period. However, the lower concentrations of 129I at Sturgeon Falls, compared with those from other studies in central Canada, suggest that the levels of 129I in these ground waters may have been attenuated by ion-exchange with organic materials in the near-surface soil horizons. Such processes have been documented during a previous study on the behavior of 129I in a shallow aquifer near a low-level, radioactive waste management area.

Topography preserved microwave plasma etching for top-down layer engineering in MoS2 and other van der Waals materials.

PubMed

Varghese, Abin; Sharma, Chithra H; Thalakulam, Madhu

2017-03-17

A generic and universal layer engineering strategy for van der Waals (vW) materials, scalable and compatible with the current semiconductor technology, is of paramount importance in realizing all-two-dimensional logic circuits and to move beyond the silicon scaling limit. In this letter, we demonstrate a scalable and highly controllable microwave plasma based layer engineering strategy for MoS 2 and other vW materials. Using this technique we etch MoS 2 flakes layer-by-layer starting from an arbitrary thickness and area down to the mono- or the few-layer limit. From Raman spectroscopy, atomic force microscopy, photoluminescence spectroscopy, scanning electron microscopy and transmission electron microscopy, we confirm that the structural and morphological properties of the material have not been compromised. The process preserves the pre-etch layer topography and yields a smooth and pristine-like surface. We explore the electrical properties utilising a field effect transistor geometry and find that the mobility values of our samples are comparable to those of the pristine ones. The layer removal does not involve any reactive gasses or chemical reactions and relies on breaking the weak inter-layer vW interaction making it a generic technique for a wide spectrum of layered materials and heterostructures. We demonstrate the wide applicability of the technique by extending it to other systems such as graphene, h-BN and WSe 2 . In addition, using microwave plasma in combination with standard lithography, we illustrate a lateral patterning scheme making this process a potential candidate for large scale device fabrication in addition to layer engineering.

Three-dimensional imaging for precise structural control of Si quantum dot networks for all-Si solar cells

NASA Astrophysics Data System (ADS)

Kourkoutis, Lena F.; Hao, Xiaojing; Huang, Shujuan; Puthen-Veettil, Binesh; Conibeer, Gavin; Green, Martin A.; Perez-Wurfl, Ivan

2013-07-01

All-Si tandem solar cells based on Si quantum dots (QDs) are a promising approach to future high-performance, thin film solar cells using abundant, stable and non-toxic materials. An important prerequisite to achieve a high conversion efficiency in such cells is the ability to control the geometry of the Si QD network. This includes the ability to control both, the size and arrangement of Si QDs embedded in a higher bandgap matrix. Using plasmon tomography we show the size, shape and density of Si QDs, that form in Si rich oxide (SRO)/SiO2 multilayers upon annealing, can be controlled by varying the SRO stoichiometry. Smaller, more spherical QDs of higher densities are obtained at lower Si concentrations. In richer SRO layers ellipsoidal QDs tend to form. Using electronic structure calculations within the effective mass approximation we show that ellipsoidal QDs give rise to reduced inter-QD coupling in the layer. Efficient carrier transport via mini-bands is in this case more likely across the multilayers provided the SiO2 spacer layer is thin enough to allow coupling in the vertical direction.All-Si tandem solar cells based on Si quantum dots (QDs) are a promising approach to future high-performance, thin film solar cells using abundant, stable and non-toxic materials. An important prerequisite to achieve a high conversion efficiency in such cells is the ability to control the geometry of the Si QD network. This includes the ability to control both, the size and arrangement of Si QDs embedded in a higher bandgap matrix. Using plasmon tomography we show the size, shape and density of Si QDs, that form in Si rich oxide (SRO)/SiO2 multilayers upon annealing, can be controlled by varying the SRO stoichiometry. Smaller, more spherical QDs of higher densities are obtained at lower Si concentrations. In richer SRO layers ellipsoidal QDs tend to form. Using electronic structure calculations within the effective mass approximation we show that ellipsoidal QDs give rise to reduced inter-QD coupling in the layer. Efficient carrier transport via mini-bands is in this case more likely across the multilayers provided the SiO2 spacer layer is thin enough to allow coupling in the vertical direction. Electronic supplementary information (ESI) available: Electron tomography reconstruction movies. See DOI: 10.1039/c3nr01998e

Mechanistic modeling study on process optimization and precursor utilization with atmospheric spatial atomic layer deposition

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

Deng, Zhang; He, Wenjie; Duan, Chenlong

2016-01-15

Spatial atomic layer deposition (SALD) is a promising technology with the aim of combining the advantages of excellent uniformity and conformity of temporal atomic layer deposition (ALD), and an industrial scalable and continuous process. In this manuscript, an experimental and numerical combined model of atmospheric SALD system is presented. To establish the connection between the process parameters and the growth efficiency, a quantitative model on reactant isolation, throughput, and precursor utilization is performed based on the separation gas flow rate, carrier gas flow rate, and precursor mass fraction. The simulation results based on this model show an inverse relation betweenmore » the precursor usage and the carrier gas flow rate. With the constant carrier gas flow, the relationship of precursor usage and precursor mass fraction follows monotonic function. The precursor concentration, regardless of gas velocity, is the determinant factor of the minimal residual time. The narrow gap between precursor injecting heads and the substrate surface in general SALD system leads to a low Péclet number. In this situation, the gas diffusion act as a leading role in the precursor transport in the small gap rather than the convection. Fluid kinetics from the numerical model is independent of the specific structure, which is instructive for the SALD geometry design as well as its process optimization.« less

Boron Nitride Nanoporous Membranes with High Surface Charge by Atomic Layer Deposition.

PubMed

Weber, Matthieu; Koonkaew, Boonprakrong; Balme, Sebastien; Utke, Ivo; Picaud, Fabien; Iatsunskyi, Igor; Coy, Emerson; Miele, Philippe; Bechelany, Mikhael

2017-05-17

In this work, we report the design and the fine-tuning of boron nitride single nanopore and nanoporous membranes by atomic layer deposition (ALD). First, we developed an ALD process based on the use of BBr 3 and NH 3 as precursors in order to synthesize BN thin films. The deposited films were characterized in terms of thickness, composition, and microstructure. Next, we used the newly developed process to grow BN films on anodic aluminum oxide nanoporous templates, demonstrating the conformality benefit of BN prepared by ALD, and its scalability for the manufacturing of membranes. For the first time, the ALD process was then used to tune the diameter of fabricated single transmembrane nanopores by adjusting the BN thickness and to enable studies of the fundamental aspects of ionic transport on a single nanopore. At pH = 7, we estimated a surface charge density of 0.16 C·m -2 without slip and 0.07 C·m -2 considering a reasonable slip length of 3 nm. Molecular dynamics simulations performed with experimental conditions confirmed the conductivities and the sign of surface charges measured. The high ion transport results obtained and the ability to fine-tune nanoporous membranes by such a scalable method pave the way toward applications such as ionic separation, energy harvesting, and ultrafiltration devices.

In Situ Measurements of Meteoric Ions. Chapter 8

NASA Technical Reports Server (NTRS)

Grebowsky, Joseph M.; Aikin, Arthur C.; Vondrak, Richard R. (Technical Monitor)

2001-01-01

Metal ions found in the atmosphere above 60 km are the result of incoming meteoroid atmospheric ablation. Layers of metal ions are detected by sounding rocket in situ mass spectrometric sampling in the 80 to 130 km region, which coincides with the altitude region where meteors are observed. Enhancements of metal ion concentrations occur during meteor showers. Even outside of shower periods, the metal ion altitude profiles vary from measurement to measurement. Double layers are frequent at middle latitudes. More than 40 different meteoric atomic and molecular ions, including isotopes, have been detected. Atmospheric metal ions on average have an abundance that matches chrondritic material, the same composition as the early solar system. However there are frequently local departures from this composition due to differential ablation, species dependent chemistry and mass dependent ion transport. Metal ions react with atmospheric O2, O, O3, H2O and H2O2 to form oxygenated and hydrogenated ionic compounds. Metal atomic ions at high altitudes have long lifetimes. As a result, these ions, in the presence of Earth's magnetic field, are transported over long distances by upper atmospheric winds and ionospheric electric fields. Satellite measurements have detected metal ions as high as, approximately 1000 km and have revealed circulation of the ions on a global scale.

Self-limited growth of Si on B atomic-layer formed Ge(1 0 0) by ultraclean low-pressure CVD system

NASA Astrophysics Data System (ADS)

Yokogawa, Takashi; Ishibashi, Kiyohisa; Sakuraba, Masao; Murota, Junichi; Inokuchi, Yasuhiro; Kunii, Yasuo; Kurokawa, Harushige

2008-07-01

Utilizing BCl 3 reaction on Ge(1 0 0) and subsequent Si epitaxial growth by SiH 4 reaction at 300 °C, B atomic-layer doping in Si/Ge(1 0 0) heterostructure was investigated. Cl atoms on the B atomic-layer formed Ge(1 0 0) scarcely affect upon the SiH 4 reaction. It is also found that Si atom amount deposited by SiH 4 reaction on Ge(1 0 0) is effectively enhanced by the existence of B atomic layer and the deposition rate tends to decrease at around 2-3 atomic layers which is three times larger than that in the case without B. The results of angle-resolved X-ray photoelectron spectroscopy show that most B atoms are incorporated at the heterointerface between the Si and Ge.

Effect of integrating straw into agricultural soils on soil infiltration and evaporation.

PubMed

Cao, Jiansheng; Liu, Changming; Zhang, Wanjun; Guo, Yunlong

2012-01-01

Soil water movement is a critical consideration for crop yield in straw-integrated fields. This study used an indoor soil column experiment to determine soil infiltration and evaporation characteristics in three forms of direct straw-integrated soils (straw mulching, straw mixing and straw inter-layering). Straw mulching is covering the land surface with straw. Straw mixing is mixing straw with the top 10 cm surface soil. Then straw inter-layering is placing straw at the 20 cm soil depth. There are generally good correlations among the mulch integration methods at p < 0.05, and with average errors/biases <10%. Straw mixing exhibited the best effect in terms of soil infiltration, followed by straw mulching. Due to over-burden weight-compaction effect, straw inter-layering somehow retarded soil infiltration. In terms of soil water evaporation, straw mulching exhibited the best effect. This was followed by straw mixing and then straw inter-layering. Straw inter-layering could have a long-lasting positive effect on soil evaporation as it limited the evaporative consumption of deep soil water. The responses of the direct straw integration modes to soil infiltration and evaporation could lay the basis for developing efficient water-conservation strategies. This is especially useful for water-scarce agricultural regions such as the arid/semi-arid regions of China.

Computational analysis of species transport and electrochemical characteristics of a MOLB-type SOFC

NASA Astrophysics Data System (ADS)

Hwang, J. J.; Chen, C. K.; Lai, D. Y.

A multi-physics model coupling electrochemical kinetics with fluid dynamics has been developed to simulate the transport phenomena in mono-block-layer built (MOLB) solid oxide fuel cells (SOFC). A typical MOLB module is composed of trapezoidal flow channels, corrugated positive electrode-electrolyte-negative electrode (PEN) plates, and planar inter-connecters. The control volume-based finite difference method is employed for calculation, which is based on the conservation of mass, momentum, energy, species, and electric charge. In the porous electrodes, the flow momentum is governed by a Darcy model with constant porosity and permeability. The diffusion of reactants follows the Bruggman model. The chemistry within the plates is described via surface reactions with a fixed surface-to-volume ratio, tortuosity and average pore size. Species transports as well as the local variations of electrochemical characteristics, such as overpotential and current density distributions in the electrodes of an MOLB SOFC, are discussed in detail.

Epitaxial Growth of Rhenium with Sputtering

DTIC Science & Technology

2016-05-06

corresponds to two atomic Re layers , considering that the c-axis lattice constant of the tri- atomic layered hcp Re unit cell is ~4.5 Å. Frequently, two...Å) corresponds to two Re atomic layers since the c-axis lattice constant of hcp Re, which is composed of three Re atomic layers , is ~4.5 Å...The growth starts in a three dimensional mode but transforms into two dimensional mode as the film gets thicker. With a thin (~2 nm) seed layer

The Sheath Transport Observer for the Redistribution of Mass (STORM) Image

NASA Technical Reports Server (NTRS)

Kuntz, Kip; Collier, Michael; Sibeck, David G.; Porter, F. Scott; Carter, J. A.; Cravens, Thomas; Omidi, N.; Robertson, Ina; Sembay, S.; Snowden, Steven L.

2008-01-01

All of the solar wind energy that powers magnetospheric processes passes through the magnetosheath and magnetopause. Global images of the magnetosheath and magnetopause boundary layers will resolve longstanding controversy surrounding fundamental phenomena that occur at the magnetopause and provide information needed to improve operational space weather models. Recent developments showing that soft X-rays (0.15-1 keV) result from high charge state solar wind ions undergoing charge exchange recombination through collisions with exospheric neutral atoms has led to the realization that soft X-ray imaging can provide global maps of the high-density shocked solar wind within the magnetosheath and cusps, regions lying between the lower density solar wind and magnetosphere. We discuss an instrument concept called the Sheath Transport Observer for the Redistribution of Mass (STORM), an X-ray imager suitable for simultaneously imaging the dayside magnetosheath, the magnetopause boundary layers, and the cusps.

The Sheath Transport Observer for the Redistribution of Mass (STORM) Imager

NASA Technical Reports Server (NTRS)

Collier, Michael R.; Sibeck, David G.; Porter, F. Scott; Burch, J.; Carter, J. A.; Cravens, Thomas; Kuntz, Kip; Omidi, N.; Read, A.; Robertson, Ina;

"Genetically Engineered" Nanoelectronics

NASA Technical Reports Server (NTRS)

Klimeck, Gerhard; Salazar-Lazaro, Carlos H.; Stoica, Adrian; Cwik, Thomas

2000-01-01

The quantum mechanical functionality of nanoelectronic devices such as resonant tunneling diodes (RTDs), quantum well infrared-photodetectors (QWIPs), quantum well lasers, and heterostructure field effect transistors (HFETs) is enabled by material variations on an atomic scale. The design and optimization of such devices requires a fundamental understanding of electron transport in such dimensions. The Nanoelectronic Modeling Tool (NEMO) is a general-purpose quantum device design and analysis tool based on a fundamental non-equilibrium electron transport theory. NEW was combined with a parallelized genetic algorithm package (PGAPACK) to evolve structural and material parameters to match a desired set of experimental data. A numerical experiment that evolves structural variations such as layer widths and doping concentrations is performed to analyze an experimental current voltage characteristic. The genetic algorithm is found to drive the NEMO simulation parameters close to the experimentally prescribed layer thicknesses and doping profiles. With such a quantitative agreement between theory and experiment design synthesis can be performed.

Value of its information for congestion avoidance in inter-modal transportation systems : phase II, final report, March 2010.

DOT National Transportation Integrated Search

2010-03-01

Our project has four major mile-stones for the second year: : Mile-stone #1: Develop Dynamic Inter-modal Transportation Optimization Models: For : mostly air-road network and inter-modal networks significant to OHIO : MICHIGAN regions and our collabo...

38 CFR 3.1602 - Special conditions governing payments.

Code of Federal Regulations, 2010 CFR

2010-07-01

..., funeral, plot, interment and transportation expenses, the burial and plot or interment allowance will be... transportation services or furnished the burial plot will have priority over claims of persons whose personal... burial allowance or plot or interment allowance will be made where it would escheat. [26 FR 1621, Feb. 24...

Passivation of interstitial and vacancy mediated trap-states for efficient and stable triple-cation perovskite solar cells

NASA Astrophysics Data System (ADS)

Mahmud, Md Arafat; Elumalai, Naveen Kumar; Upama, Mushfika Baishakhi; Wang, Dian; Gonçales, Vinicius R.; Wright, Matthew; Xu, Cheng; Haque, Faiazul; Uddin, Ashraf

2018-04-01

The current work reports the concurrent passivation of interstitial and oxygen vacancy mediated defect states in low temperature processed ZnO electron transport layer (ETL) via Ultraviolet-Ozone (UVO) treatment for fabricating highly efficient (maximum efficiency: 16.70%), triple cation based MA0.57FA0.38Rb0.05PbI3 (MA: methyl ammonium, FA: formamidinium, Rb: rubidium) perovskite solar cell (PSC). Under UV exposure, ozone decomposes to free atomic oxygen and intercalates into the interstitial and oxygen vacancy induced defect sites in the ZnO lattice matrix, which contributes to suppressed trap-assisted recombination phenomena in perovskite device. UVO treatment also reduces the content of functional hydroxyl group on ZnO surface, that increases the inter-particle connectivity and grain size of perovskite film on UVO treated ZnO ETL. Owing to this, the perovskite film atop UVO treated ZnO film exhibits reduced micro-strain and dislocation density values, which contribute to the enhanced photovoltaic performance of PSC with modified ZnO ETL. The modified PSCs exhibit higher recombination resistance (RRec) ∼40% compared to pristine ZnO ETL based control devices. Adding to the merit, the UVO treated ZnO PSC also demonstrates superior device stability, retaining about 88% of its initial PCE in the course of a month-long, systematic degradation study.

Atomic Layer Deposition of Nickel on ZnO Nanowire Arrays for High-Performance Supercapacitors.

PubMed

Ren, Qing-Hua; Zhang, Yan; Lu, Hong-Liang; Wang, Yong-Ping; Liu, Wen-Jun; Ji, Xin-Ming; Devi, Anjana; Jiang, An-Quan; Zhang, David Wei

2018-01-10

A novel hybrid core-shell structure of ZnO nanowires (NWs)/Ni as a pseudocapacitor electrode was successfully fabricated by atomic layer deposition of a nickel shell, and its capacitive performance was systemically investigated. Transmission electron microscopy and X-ray photoelectron spectroscopy results indicated that the NiO was formed at the interface between ZnO and Ni where the Ni was oxidized by ZnO during the ALD of the Ni layer. Electrochemical measurement results revealed that the Ti/ZnO NWs/Ni (1500 cycles) electrode with a 30 nm thick Ni-NiO shell layer had the best supercapacitor properties including ultrahigh specific capacitance (∼2440 F g -1 ), good rate capability (80.5%) under high current charge-discharge conditions, and a relatively better cycling stability (86.7% of the initial value remained after 750 cycles at 10 A g -1 ). These attractive capacitive behaviors are mainly attributed to the unique core-shell structure and the combined effect of ZnO NW arrays as short charge transfer pathways for ion diffusion and electron transfer as well as conductive Ni serving as channel for the fast electron transport to Ti substrate. This high-performance Ti/ZnO NWs/Ni hybrid structure is expected to be one of a promising electrodes for high-performance supercapacitor applications.

Intricate Short-Range Ordering and Strongly Anisotropic Transport Properties of Li 1–x Sn 2+x As 2

DOE PAGES

Lee, Kathleen; Kaseman, Derrick; Sen, Sabyasachi; ...

2015-02-22

A new ternary compound, Li 1-xSn 2+xAs 2, 0.2 < x < 0.4, was synthesized via solid-state reaction of elements. The compound crystallizes in a layered structure in the Rmore » $$\\overline{3}m$$ space group (No. 166) with Sn-As layers separated by layers of jointly occupied Li/Sn. The Sn-As layers are comprised of Sn 3As 3 puckered hexagons in a chair conformation that share all edges. Li/Sn atoms in the interlayer space are surrounded by a regular As 6 octahedron. Thorough investigations by synchrotron x-ray and neutron powder diffraction indicate no long-range Li/Sn ordering. In contrast, local Sn/Li ordering was revealed by synergistic investigations via solid-state 6,7Li NMR spectroscopy, HR-TEM, and neutron and X-ray pair distribution function analyses. Due to their different chemical natures, Li and Sn atoms tend to segregate into Li-rich and Sn-rich regions creating substantial inhomogeneity on the nanoscale. Inhomogeneous local structure has high impact on the physical properties of the synthesized compounds: local Li/Sn ordering and multiple nanoscale interfaces result in unexpectedly low thermal conductivity and highly anisotropic resistivity in Li 1-xSn 2+xAs 2.« less

Reciprocity in spatial evolutionary public goods game on double-layered network

NASA Astrophysics Data System (ADS)

Kim, Jinho; Yook, Soon-Hyung; Kim, Yup

2016-08-01

Spatial evolutionary games have mainly been studied on a single, isolated network. However, in real world systems, many interaction topologies are not isolated but many different types of networks are inter-connected to each other. In this study, we investigate the spatial evolutionary public goods game (SEPGG) on double-layered random networks (DRN). Based on the mean-field type arguments and numerical simulations, we find that SEPGG on DRN shows very rich interesting phenomena, especially, depending on the size of each layer, intra-connectivity, and inter-connected couplings, the network reciprocity of SEPGG on DRN can be drastically enhanced through the inter-connected coupling. Furthermore, SEPGG on DRN can provide a more general framework which includes the evolutionary dynamics on multiplex networks and inter-connected networks at the same time.

Reciprocity in spatial evolutionary public goods game on double-layered network

PubMed Central

Kim, Jinho; Yook, Soon-Hyung; Kim, Yup

2016-01-01

Spatial evolutionary games have mainly been studied on a single, isolated network. However, in real world systems, many interaction topologies are not isolated but many different types of networks are inter-connected to each other. In this study, we investigate the spatial evolutionary public goods game (SEPGG) on double-layered random networks (DRN). Based on the mean-field type arguments and numerical simulations, we find that SEPGG on DRN shows very rich interesting phenomena, especially, depending on the size of each layer, intra-connectivity, and inter-connected couplings, the network reciprocity of SEPGG on DRN can be drastically enhanced through the inter-connected coupling. Furthermore, SEPGG on DRN can provide a more general framework which includes the evolutionary dynamics on multiplex networks and inter-connected networks at the same time. PMID:27503801

Adsorption effect on the formation of conductive path in defective TiO2: ab initio calculations

NASA Astrophysics Data System (ADS)

Li, Lei; Li, Wenshi; Qin, Han; Yang, Jianfeng; Mao, Ling-Feng

2017-10-01

Although the metal/TiO2/metal junctions providing resistive switching properties have attracted lots of attention in recent decades, revealing the atomic-nature of conductive path in TiO2 active layer remains a critical challenge. Here the effects of metal adsorption on defective TiO2(1 1 0) surface are theoretically investigated via ab initio calculations. The dependence of the conductive path on the adsorption of Ti/Zr/Cu/Pt/O atoms above a lattice Ti-ion in (1 1 0) plane and at 〈1 1 0〉 direction of the defective TiO2(0 0 1) surface are compared. It is found that Ti adsorptions in both sites give larger contributions to the presence of conductive path with more stability and larger transport coefficients at Fermi level, whereas the O adsorptions at both sites fail to produce conductive path. Moreover, the adsorptions of Zr/Cu/Pt atoms reduce the existence possibility of conductive path, especially absorbed above the lattice Ti-ion at 〈1 1 0〉 direction. Thus, it is helpful to clarify the interaction of the metal electrode and oxide layer in resistive random access memory.

Transport anomalies of high-mobility Q-valley electrons in few-layer WS2 and MoS2

NASA Astrophysics Data System (ADS)

Wang, Ning

Atomically thin transition metal dichalcogenides (TMDCs) have opened new avenues for exploring physical property anomalies due to their large band gaps, strong spin-orbit couplings, and rich valley degrees of freedom. Although novel optical phenomena such as valley selective circular dichroism, opto-valley Hall effect, and valley Zeeman effect have been extensively studied in TMDCs, investigation of quantum transport properties has encountered a number of obstacles primarily due to the low carrier mobility and strong impurity scattering. Recently, we successfully fabricated ultrahigh-mobility few-layer TMDC field-effect transistors based on the boron nitride encapsulation method and observed a number of interesting transport properties, such as even-odd layer-dependent magnetotransport of Q-valley electrons in WS2 and MoS2 and unconventional quantum Hall transport of Γ-valley hole carriers in WSe2. In few-layer samples of these TMDCs, the conduction bands along the ΓK directions shift downward energetically in the presence of interlayer interactions, forming six Q-valleys related by three-fold rotational symmetry and time reversal symmetry. In even-layers the extra inversion symmetry requires all states to be Kramers degenerate, whereas in odd-layers the intrinsic inversion asymmetry dictates the Q-valleys to be spin-valley coupled. In this talk, I'll demonstrate the prominent Shubnikov-de Hass (SdH) oscillations and the observation of the onset of quantum Hall plateaus for the Q-valley electrons. Universally in the SdH oscillations, we observe a valley Zeeman effect in all odd-layer TMDC devices and a spin Zeeman effect in all even-layer TMDC devices. In addition, we observe a series of quantum Hall states following an unconventional sequence predominated by odd-integer states under a moderate strength magnetic field in p-type few-layer TMDCs, indicating a large Zeeman energy associated with the carriers in the valence band at the Γ-valley. Financial supports from the Research Grants Council of Hong Kong (Project Nos. 16302215, HKU9/CRF/13G, 604112 and N-HKUST613/12) are hereby acknowledged.

No inter-gyre pathway for sea-surface temperature anomalies in the North Atlantic.

PubMed

Foukal, Nicholas P; Lozier, M Susan

2016-04-22

Recent Lagrangian analyses of surface drifters have questioned the existence of a surface current connecting the Gulf Stream (GS) to the subpolar gyre (SPG) and have cast doubt on the mechanism underlying an apparent pathway for sea-surface temperature (SST) anomalies between the two regions. Here we use modelled Lagrangian trajectories to determine the fate of surface GS water and satellite SST data to analyse pathways of GS SST anomalies. Our results show that only a small fraction of the surface GS water reaches the SPG, the water that does so mainly travels below the surface mixed layer, and GS SST anomalies do not propagate into the SPG on interannual timescales. Instead, the inter-gyre heat transport as part of the Atlantic Meridional Overturning Circulation must be accomplished via subsurface pathways. We conclude that the SST in the SPG cannot be predicted by tracking SST anomalies along the GS.

No inter-gyre pathway for sea-surface temperature anomalies in the North Atlantic

PubMed Central

Foukal, Nicholas P.; Lozier, M. Susan

2016-01-01

Recent Lagrangian analyses of surface drifters have questioned the existence of a surface current connecting the Gulf Stream (GS) to the subpolar gyre (SPG) and have cast doubt on the mechanism underlying an apparent pathway for sea-surface temperature (SST) anomalies between the two regions. Here we use modelled Lagrangian trajectories to determine the fate of surface GS water and satellite SST data to analyse pathways of GS SST anomalies. Our results show that only a small fraction of the surface GS water reaches the SPG, the water that does so mainly travels below the surface mixed layer, and GS SST anomalies do not propagate into the SPG on interannual timescales. Instead, the inter-gyre heat transport as part of the Atlantic Meridional Overturning Circulation must be accomplished via subsurface pathways. We conclude that the SST in the SPG cannot be predicted by tracking SST anomalies along the GS. PMID:27103496

Ammonium 4-meth­oxy­benzene­sulfonate

PubMed Central

Suarez, Sebastián; Doctorovich, Fabio; Baggio, Ricardo

2012-01-01

The mol­ecular structure of the title compound, NH4 +·C7H7O4S−, is featureless [the methoxy C atom deviating 0.173 (6) Å from the phenyl mean plane] with inter­atomic distances and angles in the expected ranges. The main feature of inter­est is the packing mode. Hydro­philic (SO3 and NH4) and hydro­phobic (PhOCH3) parts in the structure segregate, the former inter­acting through a dense hydrogen-bonding scheme, leading to a well connected two-dimensional structure parallel to (100) and the latter hydro­phobic groups acting as spacers for an inter­planar separation of c/2 = 10.205 (2) Å. In spite of being aligned along [110], the benzene rings stack in a far from parallel fashion [viz. consecutive ring centers determine a broken line with a 164.72 (12)° zigzag angle], thus preventing any possible π–π inter­action. PMID:22798885

Tri-μ-oxido-bis­[(5,10,15,20-tetra­phenyl­porphyrinato-κ4 N)niobium(V)

PubMed Central

Soury, Raoudha; Belkhiria, Mohamed Salah; Daran, Jean-Claude; Nasri, Habib

2011-01-01

In the title dinuclear NbV compound, [Nb2(C44H28N4)2O3], each Nb atom is seven-coordinated with three bridging O atoms and four N atoms from a chelating tetra­phenyl­porphyrinate anion. The Nb—O bond lengths range from 1.757 (6) to 2.331 (6) Å, and the average (niobium–pyrrole N atom) distance is 2.239 Å. In the dinuclear mol­ecule, the Nb⋯Nb separation is 2.8200 (8) Å, and the dihedral angle between the two porphyrinate mean planes is 5.4 (1)°. Weak inter­molecular C—H⋯π inter­actions are present in the crystal structure. PMID:21836860

Atomic-Scale Observations of (010) LiFePO4 Surfaces Before and After Chemical Delithiation.

PubMed

Kobayashi, Shunsuke; Fisher, Craig A J; Kato, Takeharu; Ukyo, Yoshio; Hirayama, Tsukasa; Ikuhara, Yuichi

2016-09-14

The ability to view directly the surface structures of battery materials with atomic resolution promises to dramatically improve our understanding of lithium (de)intercalation and related processes. Here we report the use of state-of-the-art scanning transmission electron microscopy techniques to probe the (010) surface of commercially important material LiFePO4 and compare the results with theoretical models. The surface structure is noticeably different depending on whether Li ions are present in the topmost surface layer or not. Li ions are also found to migrate back to surface regions from within the crystal relatively quickly after partial delithiation, demonstrating the facile nature of Li transport in the [010] direction. The results are consistent with phase transformation models involving metastable phase formation and relaxation, providing atomic-level insights into these fundamental processes.

Direct observation of nanowire growth and decomposition.

PubMed

Rackauskas, Simas; Shandakov, Sergey D; Jiang, Hua; Wagner, Jakob B; Nasibulin, Albert G

2017-09-26

Fundamental concepts of the crystal formation suggest that the growth and decomposition are determined by simultaneous embedding and removal of the atoms. Apparently, by changing the crystal formation conditions one can switch the regimes from the growth to decomposition. To the best of our knowledge, so far this has been only postulated, but never observed at the atomic level. By means of in situ environmental transmission electron microscopy we monitored and examined the atomic layer transformation at the conditions of the crystal growth and its decomposition using CuO nanowires selected as a model object. The atomic layer growth/decomposition was studied by varying an O 2 partial pressure. Three distinct regimes of the atomic layer evolution were experimentally observed: growth, transition and decomposition. The transition regime, at which atomic layer growth/decomposition switch takes place, is characterised by random nucleation of the atomic layers on the growing {111} surface. The decomposition starts on the side of the nanowire by removing the atomic layers without altering the overall crystal structure, which besides the fundamental importance offers new possibilities for the nanowire manipulation. Understanding of the crystal growth kinetics and nucleation at the atomic level is essential for the precise control of 1D crystal formation.

Crystal structure of bis-(3-bromo-pyridine-κN)bis-(O-ethyl di-thio-carbonato-κ(2) S,S')nickel(II).

PubMed

Kant, Rajni; Kour, Gurvinder; Anthal, Sumati; Neerupama; Sachar, Renu

2015-01-01

In the title mol-ecular complex, [Ni(C3H5OS2)2(C5H4BrN)2], the Ni(2+) cation is located on a centre of inversion and has a distorted octa-hedral N2S4 environment defined by two chelating xanthate ligands and two monodentate pyridine ligands. The C-S bond lengths of the thio-carboxyl-ate group are indicative of a delocalized bond and the O-Csp (2) bond is considerably shorter than the O-Csp (3) bond, consistent with a significant contribution of one resonance form of the xanthate anion that features a formal C=O+ unit and a negative charge on each of the S atoms. The packing of the mol-ecules is stabilized by C-H⋯S and C-H⋯π inter-actions. In addition, π-π inter-actions between the pyridine rings [centroid-to-centroid distance = 3.797 (3) Å] are also present. In the crystal structure, mol-ecules are arranged in rows along [100], forming layers parallel to (010) and (001).

Effect of Elastic Strain Fluctuation on Atomic Layer Growth of Epitaxial Silicide in Si Nanowires by Point Contact Reactions.

PubMed

Chou, Yi-Chia; Tang, Wei; Chiou, Chien-Jyun; Chen, Kai; Minor, Andrew M; Tu, K N

2015-06-10

Effects of strain impact a range of applications involving mobility change in field-effect-transistors. We report the effect of strain fluctuation on epitaxial growth of NiSi2 in a Si nanowire via point contact and atomic layer reactions, and we discuss the thermodynamic, kinetic, and mechanical implications. The generation and relaxation of strain shown by in situ TEM is periodic and in synchronization with the atomic layer reaction. The Si lattice at the epitaxial interface is under tensile strain, which enables a high solubility of supersaturated interstitial Ni atoms for homogeneous nucleation of an epitaxial atomic layer of the disilicide phase. The tensile strain is reduced locally during the incubation period of nucleation by the dissolution of supersaturated Ni atoms in the Si lattice but the strained-Si state returns once the atomic layer epitaxial growth of NiSi2 occurs by consuming the supersaturated Ni.

Understanding and Eliminating Hysteresis for Highly Efficient Planar Perovskite Solar Cells

DOE PAGES

Wang, Changlei; Xiao, Chuanxiao; Yu, Yue; ...

2017-05-11

Through detailed device characterization using cross-sectional Kelvin probe force microscopy (KPFM) and trap density of states measurements, we identify that the J-V hysteresis seen in planar organic-inorganic hybrid perovskite solar cells (PVSCs) using SnO 2 electron selective layers (ESLs) synthesized by low-temperature plasma-enhanced atomic-layer deposition (PEALD) method is mainly caused by the imbalanced charge transportation between the ESL/perovskite and the hole selective layer/perovskite interfaces. We find that this charge transportation imbalance is originated from the poor electrical conductivity of the low-temperature PEALD SnO 2 ESL. We further discover that a facile low-temperature thermal annealing of SnO 2 ESLs can effectivelymore » improve the electrical mobility of low-temperature PEALD SnO 2 ESLs and consequently significantly reduce or even eliminate the J-V hysteresis. With the reduction of J-V hysteresis and optimization of deposition process, planar PVSCs with stabilized output powers up to 20.3% are achieved. Here, the results of this study provide insights for further enhancing the efficiency of planar PVSCs.« less

The anisotropic tunneling behavior of spin transport in graphene-based magnetic tunneling junction

NASA Astrophysics Data System (ADS)

Pan, Mengchun; Li, Peisen; Qiu, Weicheng; Zhao, Jianqiang; Peng, Junping; Hu, Jiafei; Hu, Jinghua; Tian, Wugang; Hu, Yueguo; Chen, Dixiang; Wu, Xuezhong; Xu, Zhongjie; Yuan, Xuefeng

2018-05-01

Due to the theoretical prediction of large tunneling magnetoresistance (TMR), graphene-based magnetic tunneling junction (MTJ) has become an important branch of high-performance spintronics device. In this paper, the non-collinear spin filtering and transport properties of MTJ with the Ni/tri-layer graphene/Ni structure were studied in detail by utilizing the non-equilibrium Green's formalism combined with spin polarized density functional theory. The band structure of Ni-C bonding interface shows that Ni-C atomic hybridization facilitates the electronic structure consistency of graphene and nickel, which results in a perfect spin filtering effect for tri-layer graphene-based MTJ. Furthermore, our theoretical results show that the value of tunneling resistance changes with the relative magnetization angle of two ferromagnetic layers, displaying the anisotropic tunneling behavior of graphene-based MTJ. This originates from the resonant conduction states which are strongly adjusted by the relative magnetization angles. In addition, the perfect spin filtering effect is demonstrated by fitting the anisotropic conductance with the Julliere's model. Our work may serve as guidance for researches and applications of graphene-based spintronics device.

Tunable electronic properties of graphene through controlling bonding configurations of doped nitrogen atoms.

PubMed

Zhang, Jia; Zhao, Chao; Liu, Na; Zhang, Huanxi; Liu, Jingjing; Fu, Yong Qing; Guo, Bin; Wang, Zhenlong; Lei, Shengbin; Hu, PingAn

2016-06-21

Single-layer and mono-component doped graphene is a crucial platform for a better understanding of the relationship between its intrinsic electronic properties and atomic bonding configurations. Large-scale doped graphene films dominated with graphitic nitrogen (GG) or pyrrolic nitrogen (PG) were synthesized on Cu foils via a free radical reaction at growth temperatures of 230-300 °C and 400-600 °C, respectively. The bonding configurations of N atoms in the graphene lattices were controlled through reaction temperature, and characterized using Raman spectroscopy, X-ray photoelectron spectroscopy and scanning tunneling microscope. The GG exhibited a strong n-type doping behavior, whereas the PG showed a weak n-type doping behavior. Electron mobilities of the GG and PG were in the range of 80.1-340 cm(2) V(-1)·s(-1) and 59.3-160.6 cm(2) V(-1)·s(-1), respectively. The enhanced doping effect caused by graphitic nitrogen in the GG produced an asymmetry electron-hole transport characteristic, indicating that the long-range scattering (ionized impurities) plays an important role in determining the carrier transport behavior. Analysis of temperature dependent conductance showed that the carrier transport mechanism in the GG was thermal excitation, whereas that in the PG, was a combination of thermal excitation and variable range hopping.

Tunable electronic properties of graphene through controlling bonding configurations of doped nitrogen atoms

PubMed Central

Zhang, Jia; Zhao, Chao; Liu, Na; Zhang, Huanxi; Liu, Jingjing; Fu, Yong Qing; Guo, Bin; Wang, Zhenlong; Lei, Shengbin; Hu, PingAn

2016-01-01

Single–layer and mono–component doped graphene is a crucial platform for a better understanding of the relationship between its intrinsic electronic properties and atomic bonding configurations. Large–scale doped graphene films dominated with graphitic nitrogen (GG) or pyrrolic nitrogen (PG) were synthesized on Cu foils via a free radical reaction at growth temperatures of 230–300 °C and 400–600 °C, respectively. The bonding configurations of N atoms in the graphene lattices were controlled through reaction temperature, and characterized using Raman spectroscopy, X–ray photoelectron spectroscopy and scanning tunneling microscope. The GG exhibited a strong n–type doping behavior, whereas the PG showed a weak n–type doping behavior. Electron mobilities of the GG and PG were in the range of 80.1–340 cm2 V−1·s−1 and 59.3–160.6 cm2 V−1·s−1, respectively. The enhanced doping effect caused by graphitic nitrogen in the GG produced an asymmetry electron–hole transport characteristic, indicating that the long–range scattering (ionized impurities) plays an important role in determining the carrier transport behavior. Analysis of temperature dependent conductance showed that the carrier transport mechanism in the GG was thermal excitation, whereas that in the PG, was a combination of thermal excitation and variable range hopping. PMID:27325386

Atomic-Layer-Deposited Transparent Electrodes for Silicon Heterojunction Solar Cells

DOE PAGES

Demaurex, Benedicte; Seif, Johannes P.; Smit, Sjoerd; ...

2014-11-01

We examine damage-free transparent-electrode deposition to fabricate high-efficiency amorphous silicon/crystalline silicon heterojunction solar cells. Such solar cells usually feature sputtered transparent electrodes, the deposition of which may damage the layers underneath. Using atomic layer deposition, we insert thin protective films between the amorphous silicon layers and sputtered contacts and investigate their effect on device operation. We find that a 20-nm-thick protective layer suffices to preserve, unchanged, the amorphous silicon layers beneath. Insertion of such protective atomic-layer-deposited layers yields slightly higher internal voltages at low carrier injection levels. However, we identify the presence of a silicon oxide layer, formed during processing,more » between the amorphous silicon and the atomic-layer-deposited transparent electrode that acts as a barrier, impeding hole and electron collection.« less

Evidence of Convective Redistribution of Carbon Monoxide in Aura Tropospheric Emission Sounder (TES) and Microwave Limb Sounder (MLS) Observations

NASA Technical Reports Server (NTRS)

Manyin, Michael; Douglass, Anne; Schoeberl, Mark

2010-01-01

Vertical convective transport is a key element of the tropospheric circulation. Convection lofts air from the boundary layer into the free troposphere, allowing surface emissions to travel much further, and altering the rate of chemical processes such as ozone production. This study uses satellite observations to focus on the convective transport of CO from the boundary layer to the mid and upper troposphere. Our hypothesis is that strong convection associated with high rain rate regions leads to a correlation between mid level and upper level CO amounts. We first test this hypothesis using the Global Modeling Initiative (GMI) chemistry and transport model. We find the correlation is robust and increases as the precipitation rate (the strength of convection) increases. We next examine three years of CO profiles from the Tropospheric Emission Sounder (TES) and Microwave Limb Sounder (MLS) instruments aboard EOS Aura. Rain rates are taken from the Tropical Rainfall Measuring Mission (TRMM) 3B-42 multi-satellite product. Again we find a correlation between mid-level and upper tropospheric CO, which increases with rain rate. Our result shows the critical importance of tropical convection in coupling vertical levels of the troposphere in the transport of trace gases. The effect is seen most clearly in strong convective regions such as the Inter-tropical Convergence Zone.

Theoretical investigation of the electronic structure and quantum transport in the graphene-C(111) diamond surface system.

PubMed

Selli, Daniele; Baburin, Igor; Leoni, Stefano; Zhu, Zhen; Tománek, David; Seifert, Gotthard

2013-10-30

We investigate the interaction of a graphene monolayer with the C(111) diamond surface using ab initio density functional theory. To accommodate the lattice mismatch between graphene and diamond, the overlayer deforms into a wavy structure that binds strongly to the diamond substrate. The detached ridges of the wavy graphene overlayer behave electronically as free-standing polyacetylene chains with delocalized π electrons, separated by regions containing only sp(3) carbon atoms covalently bonded to the (111) diamond surface. We performed quantum transport calculations for different geometries of the system to study how the buckling of the graphene layer and the associated bonding to the diamond substrate affect the transport properties. The system displays high carrier mobility along the ridges and a wide transport gap in the direction normal to the ridges. These intriguing, strongly anisotropic transport properties qualify the hybrid graphene-diamond system as a viable candidate for electronic nanodevices.

Tailored surface structure of LiFePO4/C nanofibers by phosphidation and their electrochemical superiority for lithium rechargeable batteries.

PubMed

Lee, Yoon Cheol; Han, Dong-Wook; Park, Mihui; Jo, Mi Ru; Kang, Seung Ho; Lee, Ju Kyung; Kang, Yong-Mook

2014-06-25

We offer a brand new strategy for enhancing Li ion transport at the surface of LiFePO4/C nanofibers through noble Li ion conducting pathways built along reduced carbon webs by phosphorus. Pristine LiFePO4/C nanofibers composed of 1-dimensional (1D) LiFePO4 nanofibers with thick carbon coating layers on the surfaces of the nanofibers were prepared by the electrospinning technique. These dense and thick carbon layers prevented not only electrolyte penetration into the inner LiFePO4 nanofibers but also facile Li ion transport at the electrode/electrolyte interface. In contrast, the existing strong interactions between the carbon and oxygen atoms on the surface of the pristine LiFePO4/C nanofibers were weakened or partly broken by the adhesion of phosphorus, thereby improving Li ion migration through the thick carbon layers on the surfaces of the LiFePO4 nanofibers. As a result, the phosphidated LiFePO4/C nanofibers have a higher initial discharge capacity and a greatly improved rate capability when compared with pristine LiFePO4/C nanofibers. Our findings of high Li ion transport induced by phosphidation can be widely applied to other carbon-coated electrode materials.

Dissipating Step Bunches during Crystallization under Transport Control

NASA Technical Reports Server (NTRS)

Lin, Hong; Yau, S.-T.; Vekilov, Peter, G.

2003-01-01

In studies of crystal formation by the generation and spreading of layers, equidistant step trains are considered unstable---bunches and other spatiotemporal patterns of the growth steps are viewed as ubiquitous. We provide an example to the opposite. We monitor the spatiotemporal dynamics of steps and the resulting step patterns during crystallization of the proteins ferritin and apoferritin using the atomic force microscope. The variations in step velocity and density are not correlated, indicating the lack of a long-range attraction between the steps. We show that (i) because of its coupling to bulk transport, nucleation of new layers is chaotic and occurs at the facet edges, where the interfacial supersaturation is higher; (ii) step bunches self-organize via the competition for supply from the solution; and, (iii) bunches of weakly interacting steps decay as they move along the face. Tests by numerical modeling support the conclusions about the mechanisms underlying our observations. The results from these systems suggest that during crystallization controlled by transport, with weakly or noninteracting growth steps, the stable kinetic state of the surface is an equidistant step train, and step bunches only arise during nucleation of new layers. Since nucleation only occurs at a few sites on the surface, the surface morphology may be controllably patterned or smoothened by locally controlling nucleation.

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

Atomic layer deposition of Nb-doped ZnO for thin film transistors

NASA Astrophysics Data System (ADS)

Shaw, A.; Wrench, J. S.; Jin, J. D.; Whittles, T. J.; Mitrovic, I. Z.; Raja, M.; Dhanak, V. R.; Chalker, P. R.; Hall, S.

2016-11-01

We present physical and electrical characterization of niobium-doped zinc oxide (NbZnO) for thin film transistor (TFT) applications. The NbZnO films were deposited using atomic layer deposition. X-ray diffraction measurements indicate that the crystallinity of the NbZnO films reduces with an increase in the Nb content and lower deposition temperature. It was confirmed using X-ray photoelectron spectroscopy that Nb5+ is present within the NbZnO matrix. Furthermore, photoluminescence indicates that the band gap of the ZnO increases with a higher Nb content, which is explained by the Burstein-Moss effect. For TFT applications, a growth temperature of 175 °C for 3.8% NbZnO provided the best TFT characteristics with a saturation mobility of 7.9 cm2/Vs, the current On/Off ratio of 1 × 108, and the subthreshold swing of 0.34 V/decade. The transport is seen to follow a multiple-trap and release mechanism at lower gate voltages and percolation thereafter.

Diffusion behavior of Cu/Ta heterogeneous interface under high temperature and high strain: An atomistic investigation

NASA Astrophysics Data System (ADS)

Li, Ganglong; Wu, Houya; Luo, Honglong; Chen, Zhuo; Tay, Andrew A. O.; Zhu, Wenhui

2017-09-01

Three-dimensional (3D) integration technology using Cu interconnections has emerged as a promising solution to improve the performance of silicon microelectronic devices. However, Cu diffuses into SiO2 and requires a barrier layer such as Ta to ensure acceptable reliability. In this paper, the effects of temperature and strain normal to the interface on the inter-diffusion of Cu and Ta at annealing conditions are investigated using a molecular dynamics (MD) technique with embedded atomic method (EAM) potentials. Under thermal annealing conditions without strain, it is found that a Cu-rich diffusion region approximately 2 nm thick is formed at 1000 K after 10 ns of annealing. Ta is capable of diffusing into the interior of Cu but Cu hardly diffuses into the inner lattice of Ta. At the Cu side near the interface an amorphous structure is formed due to the process of diffusion. The diffusion activation energy of Cu and Ta are found to be 0.9769 and 0.586 eV, respectively. However, when a strain is applied, a large number of crystal defects are generated in the sample. As the strain is increased, extrinsic stacking faults (ESFs) and lots of Shockley partial dislocations appear. The density of the dislocations and the diffusion channels increase, promoting the diffusion of Cu atoms into the inner lattice of Ta. The thickness of the diffusion layer increases to 4 times the value when only a temperature load of 700 K is applied. The MD simulations demonstrated that Ta is very effective as a barrier layer under thermal loading only, and its effectiveness is impaired by tensile strain at the Cu/Ta interface. The simulations also clarified the mechanism that caused the impairment. The methodology and approach described in this paper can be followed further to study the effectiveness of barrier layers under various annealing and strain conditions, and to determine the minimum thickness of barrier layers required for a particular application.

Mitigating leaks in membranes

DOEpatents

Karnik, Rohit N.; Bose, Suman; Boutilier, Michael S.H.; Hadjiconstantinou, Nicolas G.; Jain, Tarun Kumar; O'Hern, Sean C.; Laoui, Tahar; Atieh, Muataz A.; Jang, Doojoon

2018-02-27

Two-dimensional material based filters, their method of manufacture, and their use are disclosed. In one embodiment, a membrane may include an active layer including a plurality of defects and a deposited material associated with the plurality of defects may reduce flow therethrough. Additionally, a majority of the active layer may be free from the material. In another embodiment, a membrane may include a porous substrate and an atomic layer deposited material disposed on a surface of the porous substrate. The atomic layer deposited material may be less hydrophilic than the porous substrate and an atomically thin active layer may be disposed on the atomic layer deposited material.

Water Desalination Using Nanoporous Single-Layer Graphene with Tunable Pore Size

DOE PAGES

Surwade, Sumedh P.; Smirnov, Sergei N.; Vlassiouk, Ivan V.; ...

2015-03-23

Graphene has great potential to serve as a separation membrane due to its unique properties such as chemical and mechanical stability, flexibility and most importantly its one-atom thickness. In this study, we demonstrate first experimental evidence of the use of single-layer porous graphene as a desalination membrane. Nanometer-sized pores are introduced into single layer graphene using a convenient oxygen plasma etching process that permits tuning of the pore size. The resulting porous graphene membrane exhibited high rejection of salt ions and rapid water transport, thus functioning as an efficient water desalination membrane. Salt rejection selectivity of nearly 100% and exceptionallymore » high water fluxes exceeding 105 g m-2 s-1 at 40 C were measured using saturated water vapor as a driving force.« less

Nonlinearity, resonance, charging, and motion at the atomic scale studied with scanning tunneling microscopes

NASA Astrophysics Data System (ADS)

Tu, Xiuwen

2008-10-01

Several novel phenomena at the single-atom and single-molecule level occurring on the surfaces of single crystals were studied with home-built low temperature scanning tunneling microscopes. The results revealed intriguing properties of single atoms and single molecules, including nonlinearity, resonance, charging, and motion. First, negative differential resistance (NDR) was observed in the dI/dV spectra for single copper-phthalocyanine (CuPc) molecules adsorbed on one- and two-layer sodium bromide (NaBr), but not for single CuPc molecules adsorbed on three-layer NaBr, all grown on a NiAl(110) surface. This transition from NDR to the absence of NDR was explained as the result of competing effects in the double-barrier tunnel junction (DBTJ) and was reproduced in a calculation based on a resonant-tunneling model. Second, the nonlinearity of the STM junction due to a single manganese (Mn) atom or MnCO molecule adsorbed on a NiAl(110) surface was used to rectify microwave irradiation. The resulting rectification current was shown to be sensitive to the spin-splitting of the electronic states of the Mn atom and to the vibrations of the MnCO molecule. Next, the ordering of cesium (Cs) atoms adsorbed on a Au(111) surface and a NiAl(110) surface was imaged in real space. Because of charge transfer to the substrates, Cs adatoms were positively charged on both surfaces. Even at 12 K, Cs adatoms were able to move and adjust according to coverage. On Au(111), the Cs first layer had a quasi-hexagonal lattice and islands of the second Cs layer did not appear until the first was completed. On NiAl(110), a locally disordered Cs first layer was observed before a locally ordered layer appeared at higher coverages. The cation-pi interactions were then studied at the single molecular level. We were able to form cation-pi complexes such as Cs···DSB, Cs···DSB···Cs, Rb···DSB, and Rb···ZnEtiol controllably by manipulation with the STM tip. We could also separate these complexes controllably by voltage pulses. STM imaging and spectroscopy revealed precise information about the atomic and electronic structure of these cation-pi complexes. Finally, electron transport through single atoms and molecules in a double-barrier tunnel junction (DBTJ) was examined. Charge bistability was observed for single ZnEtioI molecules adsorbed in several different conformations on ultrathin aluminum oxide. A sudden decrease in local apparent barrier height (LABH) was observed at the onset of an adsorbate electronic orbital for single ZnEtioI molecules and Cs atoms supported by the ultrathin aluminum oxide. The resonant-tunneling model, which was proposed to explain the transition from NDR to the absence of NDR, was found useful in explaining the sudden decrease in LABH, too. NDR, bipolar tunneling, and vibronic states were also observed and discussed in the context of DBTJ.

On the importance of collective excitations for thermal transport in graphene

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

Gill-Comeau, Maxime; Lewis, Laurent J., E-mail: Laurent.Lewis@UMontreal.CA

2015-05-11

We use equilibrium molecular dynamics (MD) simulations to study heat transport in bulk single-layer graphene. Through a modal analysis of the MD trajectories employing a time-domain formulation, we find that collective excitations involving flexural acoustic (ZA) phonons, which have been neglected in the previous MD studies, actually dominate the heat flow, generating as much as 78% of the flux. These collective excitations are, however, much less significant if the atomic displacements are constrained in the lattice plane. Although relaxation is slow, we find graphene to be a regular (non-anomalous) heat conductor for sample sizes of order 40 μm and more.

Low Ozone in the Marine Boundary Layer of the Tropical Pacific Ocean

NASA Technical Reports Server (NTRS)

Singh, Hanwant B.; Gregory, G. L.; Andesrson, B.; Browell, E.; Sachse, G. W.; Davis, D. D.; Crawford, J.; Bradshaw, J. D.; Talbot, R.; Blake, D. R.;

Difference in charge transport properties of Ni-Nb thin films with native and artificial oxide

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

Trifonov, A. S., E-mail: trifonov.artem@phys.msu.ru; Physics Faculty, Lomonosov Moscow State University, Moscow 119991; Lubenchenko, A. V.

2015-03-28

Here, we report on the properties of native and artificial oxide amorphous thin film on a surface of an amorphous Ni-Nb sample. Careful measurements of local current-voltage characteristics of the system Ni-Nb / NiNb oxide/Pt, were carried out in contact mode of an atomic force microscope. Native oxide showed n-type conductivity, while in the artificial one exhibited p-type one. The shape of current-voltage characteristic curves is unique in both cases and no analogical behavior is found in the literature. X-ray photoelectron spectroscopy (XPS) measurements were used to detect chemical composition of the oxide films and the oxidation state of themore » alloy components. Detailed analysis of the XPS data revealed that the structure of natural Ni-Nb oxide film consists of Ni-NbO{sub x} top layer and nickel enriched bottom layer which provides n-type conductivity. In contrast, in the artificial oxide film Nb is oxidized completely to Nb{sub 2}O{sub 5}, Ni atoms migrate into bulk Ni-Nb matrix. Electron depletion layer is formed at the Ni-Nb/Nb{sub 2}O{sub 5} interface providing p-type conductivity.« less

Atomic layer deposition of dielectrics on graphene using reversibly physisorbed ozone.

PubMed

Jandhyala, Srikar; Mordi, Greg; Lee, Bongki; Lee, Geunsik; Floresca, Carlo; Cha, Pil-Ryung; Ahn, Jinho; Wallace, Robert M; Chabal, Yves J; Kim, Moon J; Colombo, Luigi; Cho, Kyeongjae; Kim, Jiyoung

2012-03-27

Integration of graphene field-effect transistors (GFETs) requires the ability to grow or deposit high-quality, ultrathin dielectric insulators on graphene to modulate the channel potential. Here, we study a novel and facile approach based on atomic layer deposition through ozone functionalization to deposit high-κ dielectrics (such as Al(2)O(3)) without breaking vacuum. The underlying mechanisms of functionalization have been studied theoretically using ab initio calculations and experimentally using in situ monitoring of transport properties. It is found that ozone molecules are physisorbed on the surface of graphene, which act as nucleation sites for dielectric deposition. The physisorbed ozone molecules eventually react with the metal precursor, trimethylaluminum to form Al(2)O(3). Additionally, we successfully demonstrate the performance of dual-gated GFETs with Al(2)O(3) of sub-5 nm physical thickness as a gate dielectric. Back-gated GFETs with mobilities of ~19,000 cm(2)/(V·s) are also achieved after Al(2)O(3) deposition. These results indicate that ozone functionalization is a promising pathway to achieve scaled gate dielectrics on graphene without leaving a residual nucleation layer. © 2012 American Chemical Society

4,4′-[Ethylenebis(nitrilomethylidyne)]dibenzonitrile

PubMed Central

Kia, Reza; Fun, Hoong-Kun; Kargar, Hadi

2009-01-01

The mol­ecule of the title Schiff base compound, C18H14N4, lies across a crystallographic inversion centre and adopts an E configuration with respect to the azomethine (C=N) bonds. The imino groups are coplanar with the aromatic rings with a maximum deviation of 0.1574 (12) Å for the N atom. Within the mol­ecule, the planar units are parallel, but extend in opposite directions from the dimethyl­ene bridge. In the crystal structure, pairs of inter­molecular C—H⋯N hydrogen bonds link neighbouring mol­ecules into centrosymmetric dimers with R 2 2(10) ring motifs. An inter­esting feature of the crystal structure is the short inter­molecular C⋯C inter­action with a distance of 3.3821 (13) Å, which is shorter than the sum of the van der Waals radius of a carbon atom. PMID:21582425

Diffusion of Supercritical Fluids through Single-Layer Nanoporous Solids: Theory and Molecular Simulations.

PubMed

Oulebsir, Fouad; Vermorel, Romain; Galliero, Guillaume

2018-01-16

With the advent of graphene material, membranes based on single-layer nanoporous solids appear as promising devices for fluid separation, be it liquid or gaseous mixtures. The design of such architectured porous materials would greatly benefit from accurate models that can predict their transport and separation properties. More specifically, there is no universal understanding of how parameters such as temperature, fluid loading conditions, or the ratio of the pore size to the fluid molecular diameter influence the permeation process. In this study, we address the problem of pure supercritical fluids diffusing through simplified models of single-layer porous materials. Basically, we investigate a toy model that consists of a single-layer lattice of Lennard-Jones interaction sites with a slit gap of controllable width. We performed extensive equilibrium and biased molecular dynamics simulations to document the physical mechanisms involved at the molecular scale. We propose a general constitutive equation for the diffusional transport coefficient derived from classical statistical mechanics and kinetic theory, which can be further simplified in the ideal gas limit. This transport coefficient relates the molecular flux to the fluid density jump across the single-layer membrane. It is found to be proportional to the accessible surface porosity of the single-layer porous solid and to a thermodynamic factor accounting for the inhomogeneity of the fluid close to the pore entrance. Both quantities directly depend on the potential of mean force that results from molecular interactions between solid and fluid atoms. Comparisons with the simulations data show that the kinetic model captures how narrowing the pore size below the fluid molecular diameter lowers dramatically the value of the transport coefficient. Furthermore, we demonstrate that our general constitutive equation allows for a consistent interpretation of the intricate effects of temperature and fluid loading conditions on the permeation process.

Chemical shielding properties for BN, BP, AlN, and AlP nanocones: DFT studies

NASA Astrophysics Data System (ADS)

Mirzaei, Mahmoud; Yousefi, Mohammad; Meskinfam, Masoumeh

2012-06-01

The properties of boron nitride (BN), boron phosphide (BP), aluminum nitride (AlN), and aluminum phosphide (AlP) nanocones were investigated by density functional theory (DFT) calculations. The investigated structures were optimized and chemical shielding (CS) properties including isotropic and anisotropic CS parameters were calculated for the atoms of the optimized structures. The magnitudes of CS parameters were observed to be mainly dependent on the bond lengths of considered atoms. The results indicated that the atoms could be divided into atomic layers due to the similarities of their CS properties for the atoms of each layer. The trend means that the atoms of each layer detect almost similar electronic environments. Moreover, the atoms at the apex and mouth of nanocones exhibit different properties with respect to the other atomic layers.

Oxygen transport pathways in Ruddlesden–Popper structured oxides revealed via in situ neutron diffraction

DOE PAGES

Tomkiewicz, Alex C.; Tamimi, Mazin; Huq, Ashfia; ...

2015-09-21

Ruddlesden-Popper structured oxides, general form A n+1B nO 3n+1, consist of n-layers of the perovskite structure stacked in between rock-salt layers, and have potential application in solid oxide electrochemical cells and ion transport membrane reactors. Three materials with constant Co/Fe ratio, LaSrCo 0.5Fe 0.5O 4-δ (n = 1), La 0.3Sr 2.7CoFeO 7-δ (n = 2), and LaSr 3Co 1.5Fe 1.5O 10-δ (n = 3) were synthesized and studied via in situ neutron powder diffraction between 765 K and 1070 K at a pO 2 of 10 -1 atm. Then, the structures were fit to a tetragonal I4/mmm space group, andmore » were found to have increased total oxygen vacancy concentration in the order La 0.3Sr 2.7CoFeO 7-δ > LaSr 3Co 1.5Fe 1.5O 10-δ > LaSrCo 0.5Fe 0.5O 4-δ, following the trend predicted for charge compensation upon increasing Sr 2+/La 3+ ratio. The oxygen vacancies within the material were almost exclusively located within the perovskite layers for all of the crystal structures with only minimal vacancy formation in the rock-salt layer. Finally, analysis of the concentration of these vacancies at each distinct crystallographic site and the anisotropic atomic displacement parameters for the oxygen sites reveals potential preferred oxygen transport pathways through the perovskite layers.« less

Anisotropic thermal transport in van der Waals layered alloys WSe2(1-x)Te2x

NASA Astrophysics Data System (ADS)

Qian, Xin; Jiang, Puqing; Yu, Peng; Gu, Xiaokun; Liu, Zheng; Yang, Ronggui

2018-06-01

Transition metal dichalcogenide (TMD) alloys have attracted great interest in recent years due to their tunable electronic properties and the semiconductor-metal phase transition along with their potential applications in solid-state memories and thermoelectrics among others. However, the thermal conductivity of layered TMD alloys remains largely unexplored despite that it plays a critical role in the reliability and functionality of TMD-enabled devices. In this work, we study the composition- and temperature-dependent anisotropic thermal conductivity of the van der Waals layered TMD alloys WSe2(1-x)Te2x in both the in-plane direction (parallel to the basal planes) and the cross-plane direction (along the c-axis) using time-domain thermoreflectance measurements. In the WSe2(1-x)Te2x alloys, the cross-plane thermal conductivity is observed to be dependent on the heating frequency (modulation frequency of the pump laser) due to the non-equilibrium transport between different phonon modes. Using a two-channel heat conduction model, we extracted the anisotropic thermal conductivity at the equilibrium limit. A clear discontinuity in both the cross-plane and the in-plane thermal conductivity is observed as x increases from 0.4 to 0.6 due to the phase transition from the 2H to the Td phase in the layered alloys. The temperature dependence of thermal conductivity for the TMD alloys was found to become weaker compared with the pristine 2H WSe2 and Td WTe2 due to the atomic disorder. This work serves as an important starting point for exploring phonon transport in layered alloys.

Few-layer nanoplates of Bi 2 Se 3 and Bi 2 Te 3 with highly tunable chemical potential.

PubMed

Kong, Desheng; Dang, Wenhui; Cha, Judy J; Li, Hui; Meister, Stefan; Peng, Hailin; Liu, Zhongfan; Cui, Yi

2010-06-09

A topological insulator (TI) represents an unconventional quantum phase of matter with insulating bulk band gap and metallic surface states. Recent theoretical calculations and photoemission spectroscopy measurements show that group V-VI materials Bi(2)Se(3), Bi(2)Te(3), and Sb(2)Te(3) are TIs with a single Dirac cone on the surface. These materials have anisotropic, layered structures, in which five atomic layers are covalently bonded to form a quintuple layer, and quintuple layers interact weakly through van der Waals interaction to form the crystal. A few quintuple layers of these materials are predicted to exhibit interesting surface properties. Different from our previous nanoribbon study, here we report the synthesis and characterizations of ultrathin Bi(2)Te(3) and Bi(2)Se(3) nanoplates with thickness down to 3 nm (3 quintuple layers), via catalyst-free vapor-solid (VS) growth mechanism. Optical images reveal thickness-dependent color and contrast for nanoplates grown on oxidized silicon (300 nm SiO(2)/Si). As a new member of TI nanomaterials, ultrathin TI nanoplates have an extremely large surface-to-volume ratio and can be electrically gated more effectively than the bulk form, potentially enhancing surface state effects in transport measurements. Low-temperature transport measurements of a single nanoplate device, with a high-k dielectric top gate, show decrease in carrier concentration by several times and large tuning of chemical potential.

Inter-layer synchronization in multiplex networks of identical layers

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

Sevilla-Escoboza, R.; Sendiña-Nadal, I.; Leyva, I.

2016-06-15

Inter-layer synchronization is a distinctive process of multiplex networks whereby each node in a given layer evolves synchronously with all its replicas in other layers, irrespective of whether or not it is synchronized with the other units of the same layer. We analytically derive the necessary conditions for the existence and stability of such a state, and verify numerically the analytical predictions in several cases where such a state emerges. We further inspect its robustness against a progressive de-multiplexing of the network, and provide experimental evidence by means of multiplexes of nonlinear electronic circuits affected by intrinsic noise and parametermore » mismatch.« less

Improved inter-layer prediction for light field content coding with display scalability

NASA Astrophysics Data System (ADS)

Conti, Caroline; Ducla Soares, Luís.; Nunes, Paulo

2016-09-01

Light field imaging based on microlens arrays - also known as plenoptic, holoscopic and integral imaging - has recently risen up as feasible and prospective technology due to its ability to support functionalities not straightforwardly available in conventional imaging systems, such as: post-production refocusing and depth of field changing. However, to gradually reach the consumer market and to provide interoperability with current 2D and 3D representations, a display scalable coding solution is essential. In this context, this paper proposes an improved display scalable light field codec comprising a three-layer hierarchical coding architecture (previously proposed by the authors) that provides interoperability with 2D (Base Layer) and 3D stereo and multiview (First Layer) representations, while the Second Layer supports the complete light field content. For further improving the compression performance, novel exemplar-based inter-layer coding tools are proposed here for the Second Layer, namely: (i) an inter-layer reference picture construction relying on an exemplar-based optimization algorithm for texture synthesis, and (ii) a direct prediction mode based on exemplar texture samples from lower layers. Experimental results show that the proposed solution performs better than the tested benchmark solutions, including the authors' previous scalable codec.

(Acetyl­acetonato)dibromido[2,2-diphenyl­hydrazin-1-ido(1−)][2,2-diphenyl­hydrazin-1-ido(2−)]molybdenum(VI)

PubMed Central

Bustos, Carlos; Alvarez-Thon, Luis; Ibañez, Andrés; Sánchez, Christian

2011-01-01

In the title compound, [MoBr2(C12H11N2)(C12H10N2)(C5H7O2)], the MoVI atom is six-coordinated in a distorted octa­hedral geometry by two N atoms from the diphenyl­hydrazide(1−) and diphenyl­hydrazide(2−) ligands, two O atoms from a bidentate acetyl­acetonate ligand and two Br− ions. The mol­ecules form an inversion dimer via a pair of weak C—H⋯O hydrogen bonds and a π–π stacking inter­action with a centroid–centroid distance of 3.7401 (12) Å. Weak intra­molecular C—H⋯Br inter­actions and an intra­molecular π–π stacking inter­action with a centroid–centroid distance of 3.8118 (15) Å are also observed. PMID:21754584

Science and Emerging Technology of 2D Atomic Layered Materials and Devices

DTIC Science & Technology

2017-09-09

AFRL-AFOSR-JP-TR-2017-0067 Science & Emerging Technology of 2D Atomic Layered Materials and Devices Angel Rubio UNIVERSIDAD DEL PAIS VASCO - EUSKAL...Emerging Technology of 2D Atomic Layered Materials and Devices 5a.  CONTRACT NUMBER 5b.  GRANT NUMBER FA2386-15-1-0006 5c.  PROGRAM ELEMENT NUMBER...reporting documents for AOARD project 144088, “2D Materials and Devices Beyond Graphene Science & Emerging Technology of 2D Atomic Layered Materials and

Two-dimensional PdSe2-Pd2Se3 junctions can serve as nanowires

NASA Astrophysics Data System (ADS)

Zuluaga, Sebastian; Lin, Junhao; Suenaga, Kazu; Pantelides, Sokrates T.

2018-07-01

While the exfoliation of almost all layered materials results in a monolayer with the same atomic geometry as its bulk counterpart, the exfoliation of PdSe2 results in a monolayer with a different atomic geometry and a new stoichiometry, Pd2Se3, which is a fusion of two PdSe2 monolayers mediated by Se emission. Here we first report first-principles calculations of lateral junctions between a PdSe2 bilayer and a Pd2Se3 monolayer. We find that, while several distinct junction geometries are possible, they all exhibit empty interface states below the conduction band. As a result, light n-type doping of either or both sides, e.g. by halogen atoms replacing Se atoms, leads to a remotely-doped interface, i.e. a 1D conducting nanowire that runs along the junction, in between the two semiconductors. We have fabricated such junctions inside a scanning transmission electron microscope (STEM), but doping and transport measurements are not currently practical.

Analysis of the Electrical Properties of an Electron Injection Layer in Alq3-Based Organic Light Emitting Diodes.

PubMed

Kim, Soonkon; Choi, Pyungho; Kim, Sangsub; Park, Hyoungsun; Baek, Dohyun; Kim, Sangsoo; Choi, Byoungdeog

2016-05-01

We investigated the carrier transfer and luminescence characteristics of organic light emitting diodes (OLEDs) with structure ITO/HAT-CN/NPB/Alq3/Al, ITO/HAT-CN/NPB/Alq3/Liq/Al, and ITO/HAT-CN/NPB/Alq3/LiF/A. The performance of the OLED device is improved by inserting an electron injection layer (EIL), which induces lowering of the electron injection barrier. We also investigated the electrical transport behaviors of p-Si/Alq3/Al, p-Si/Alq3/Liq/Al, and p-Si/Alq3/LiF/Al Schottky diodes, by using current-voltage (L-V) and capacitance-voltage (C-V) characterization methods. The parameters of diode quality factor n and barrier height φ(b) were dependent on the interlayer materials between Alq3 and Al. The barrier heights φ(b) were 0.59, 0.49, and 0.45 eV, respectively, and the diode quality factors n were 1.34, 1.31, and 1.30, respectively, obtained from the I-V characteristics. The built in potentials V(bi) were 0.41, 0.42, and 0.42 eV, respectively, obtained from the C-V characteristics. In this experiment, Liq and LiF thin film layers improved the carrier transport behaviors by increasing electron injection from Al to Alq3, and the LiF schottky diode showed better I-V performance than the Liq schottky diode. We confirmed that a Liq or LiF thin film inter-layer governs electron and hole transport at the Al/Alq3 interface, and has an important role in determining the electrical properties of OLED devices.

Ethyl 2-(4-meth-oxy-phen-yl)-6-oxa-3-aza-bicyclo[3.1.0]hexane-3-carboxyl-ate: crystal structure and Hirshfeld analysis.

PubMed

Zukerman-Schpector, Julio; Sugiyama, Fabricia H; Garcia, Ariel L L; Correia, Carlos Roque D; Jotani, Mukesh M; Tiekink, Edward R T

2017-07-01

The title compound, C 14 H 17 NO 4 , features an epoxide-O atom fused to a pyrrolidyl ring, the latter having an envelope conformation with the N atom being the flap. The 4-meth-oxy-phenyl group is orthogonal to [dihedral angle = 85.02 (6)°] and lies to the opposite side of the five-membered ring to the epoxide O atom, while the N-bound ethyl ester group (r.m.s. deviation of the five fitted atoms = 0.0187 Å) is twisted with respect to the ring [dihedral angle = 17.23 (9)°]. The most prominent inter-actions in the crystal are of the type methine-C-H⋯O(carbon-yl) and these lead to the formation of linear supra-molecular chains along the c axis; weak benzene-C-H⋯O(epoxide) and methine-C-H⋯O(meth-oxy) inter-actions connect these into a three-dimensional architecture. The analysis of the Hirshfeld surface confirms the presence of C-H⋯O inter-actions in the crystal, but also the dominance of H⋯H dispersion contacts.

Partially Oxidized SnS2 Atomic Layers Achieving Efficient Visible-Light-Driven CO2 Reduction.

PubMed

Jiao, Xingchen; Li, Xiaodong; Jin, Xiuyu; Sun, Yongfu; Xu, Jiaqi; Liang, Liang; Ju, Huanxin; Zhu, Junfa; Pan, Yang; Yan, Wensheng; Lin, Yue; Xie, Yi

2017-12-13

Unraveling the role of surface oxide on affecting its native metal disulfide's CO 2 photoreduction remains a grand challenge. Herein, we initially construct metal disulfide atomic layers and hence deliberately create oxidized domains on their surfaces. As an example, SnS 2 atomic layers with different oxidation degrees are successfully synthesized. In situ Fourier transform infrared spectroscopy spectra disclose the COOH* radical is the main intermediate, whereas density-functional-theory calculations reveal the COOH* formation is the rate-limiting step. The locally oxidized domains could serve as the highly catalytically active sites, which not only benefit for charge-carrier separation kinetics, verified by surface photovoltage spectra, but also result in electron localization on Sn atoms near the O atoms, thus lowering the activation energy barrier through stabilizing the COOH* intermediates. As a result, the mildly oxidized SnS 2 atomic layers exhibit the carbon monoxide formation rate of 12.28 μmol g -1 h -1 , roughly 2.3 and 2.6 times higher than those of the poorly oxidized SnS 2 atomic layers and the SnS 2 atomic layers under visible-light illumination. This work uncovers atomic-level insights into the correlation between oxidized sulfides and CO 2 reduction property, paving a new way for obtaining high-efficiency CO 2 photoreduction performances.

Construction and validation of an atomic model for bacterial TSPO from electron microscopy density, evolutionary constraints, and biochemical and biophysical data.

PubMed

Hinsen, Konrad; Vaitinadapoule, Aurore; Ostuni, Mariano A; Etchebest, Catherine; Lacapere, Jean-Jacques

2015-02-01

The 18 kDa protein TSPO is a highly conserved transmembrane protein found in bacteria, yeast, animals and plants. TSPO is involved in a wide range of physiological functions, among which the transport of several molecules. The atomic structure of monomeric ligand-bound mouse TSPO in detergent has been published recently. A previously published low-resolution structure of Rhodobacter sphaeroides TSPO, obtained from tubular crystals with lipids and observed in cryo-electron microscopy, revealed an oligomeric structure without any ligand. We analyze this electron microscopy density in view of available biochemical and biophysical data, building a matching atomic model for the monomer and then the entire crystal. We compare its intra- and inter-molecular contacts with those predicted by amino acid covariation in TSPO proteins from evolutionary sequence analysis. The arrangement of the five transmembrane helices in a monomer of our model is different from that observed for the mouse TSPO. We analyze possible ligand binding sites for protoporphyrin, for the high-affinity ligand PK 11195, and for cholesterol in TSPO monomers and/or oligomers, and we discuss possible functional implications. Copyright © 2014 Elsevier B.V. All rights reserved.

Collision of impurities with Bose–Einstein condensates

NASA Astrophysics Data System (ADS)

Lingua, F.; Lepori, L.; Minardi, F.; Penna, V.; Salasnich, L.

2018-04-01

Quantum dynamics of impurities in a bath of bosons is a long-standing problem in solid-state, plasma, and atomic physics. Recent experimental and theoretical investigations with ultracold atoms have focused on this problem, studying atomic impurities immersed in an atomic Bose–Einstein condensate (BEC) and for various relative coupling strengths tuned by the Fano‑Feshbach resonance technique. Here, we report extensive numerical simulations on a closely related problem: the collision between a bosonic impurity consisting of a few 41K atoms and a BEC of 87Rb atoms in a quasi one-dimensional configuration and under a weak harmonic axial confinement. For small values of the inter-species interaction strength (regardless of its sign), we find that the impurity, which starts from outside the BEC, simply causes the BEC cloud to oscillate back and forth, but the frequency of oscillation depends on the interaction strength. For intermediate couplings, after a few cycles of oscillation the impurity is captured by the BEC, and strongly changes its amplitude of oscillation. In the strong interaction regime, if the inter-species interaction is attractive, a local maximum (bright soliton) in the BEC density occurs where the impurity is trapped; if, instead, the inter-species interaction is repulsive, the impurity is not able to enter the BEC cloud and the reflection coefficient is close to one. However, if the initial displacement of the impurity is increased, the impurity is able to penetrate the cloud, leading to the appearance of a moving hole (dark soliton) in the BEC.

Effects of Substrate and Post-Growth Treatments on the Microstructure and Properties of ZnO Thin Films Prepared by Atomic Layer Deposition

NASA Astrophysics Data System (ADS)

Haseman, Micah; Saadatkia, P.; Winarski, D. J.; Selim, F. A.; Leedy, K. D.; Tetlak, S.; Look, D. C.; Anwand, W.; Wagner, A.

2016-12-01

Aluminum-doped zinc oxide (ZnO:Al) thin films were synthesized by atomic layer deposition on silicon, quartz and sapphire substrates and characterized by x-ray diffraction (XRD), high-resolution scanning electron microscopy, optical spectroscopy, conductivity mapping, Hall effect measurements and positron annihilation spectroscopy. XRD showed that the as-grown films are of single-phase ZnO wurtzite structure and do not contain any secondary or impurity phases. The type of substrate was found to affect the orientation and degree of crystallinity of the films but had no effect on the defect structure or the transport properties of the films. High conductivity of 10-3 Ω cm, electron mobility of 20 cm2/Vs and carrier density of 1020 cm-3 were measured in most films. Thermal treatments in various atmospheres induced a large effect on the thickness, structure and electrical properties of the films. Annealing in a Zn and nitrogen environment at 400°C for 1 h led to a 16% increase in the thickness of the film; this indicates that Zn extracts oxygen atoms from the matrix and forms new layers of ZnO. On the other hand, annealing in a hydrogen atmosphere led to the emergence of an Al2O3 peak in the XRD pattern, which implies that hydrogen and Al atoms compete to occupy Zn sites in the ZnO lattice. Only ambient air annealing had an effect on film defect density and electrical properties, generating reductions in conductivity and electron mobility. Depth-resolved measurements of positron annihilation spectroscopy revealed short positron diffusion lengths and high concentrations of defects in all as-grown films. However, these defects did not diminish the electrical conductivity in the films.

Effect of an Interfacial Layer on Electron Tunneling through Atomically Thin Al2O3 Tunnel Barriers.

PubMed

Wilt, Jamie; Sakidja, Ridwan; Goul, Ryan; Wu, Judy Z

2017-10-25

Electron tunneling through high-quality, atomically thin dielectric films can provide a critical enabling technology for future microelectronics, bringing enhanced quantum coherent transport, fast speed, small size, and high energy efficiency. A fundamental challenge is in controlling the interface between the dielectric and device electrodes. An interfacial layer (IL) will contain defects and introduce defects in the dielectric film grown atop, preventing electron tunneling through the formation of shorts. In this work, we present the first systematic investigation of the IL in Al 2 O 3 dielectric films of 1-6 Å's in thickness on an Al electrode. We integrated several advanced approaches: molecular dynamics to simulate IL formation, in situ high vacuum sputtering atomic layer deposition (ALD) to synthesize Al 2 O 3 on Al films, and in situ ultrahigh vacuum scanning tunneling spectroscopy to probe the electron tunneling through the Al 2 O 3 . The IL had a profound effect on electron tunneling. We observed a reduced tunnel barrier height and soft-type dielectric breakdown which indicate that defects are present in both the IL and in the Al 2 O 3 . The IL forms primarily due to exposure of the Al to trace O 2 and/or H 2 O during the pre-ALD heating step of fabrication. As the IL was systematically reduced, by controlling the pre-ALD sample heating, we observed an increase of the ALD Al 2 O 3 barrier height from 0.9 to 1.5 eV along with a transition from soft to hard dielectric breakdown. This work represents a key step toward the realization of high-quality, atomically thin dielectrics with electron tunneling for the next generation of microelectronics.

Crystal structures and hydrogen bonding in the anhydrous tryptaminium salts of the isomeric (2,4-di­chloro­phen­oxy)acetic and (3,5-di­chloro­phen­oxy)acetic acids

PubMed Central

Smith, Graham; Lynch, Daniel E.

2015-01-01

The anhydrous salts of 2-(1H-indol-3-yl)ethanamine (tryptamine) with isomeric (2,4-di­chloro­phen­oxy)acetic acid (2,4-D) and (3,5-di­chloro­phen­oxy)acetic (3,5-D), both C10H13N2 +·C8H5Cl2O3 − [(I) and (II), respectively], have been determined and their one-dimensional hydrogen-bonded polymeric structures are described. In the crystal of (I), the aminium H atoms are involved in three separate inter-species N—H⋯O hydrogen-bonding inter­actions, two with carboxyl­ate O-atom acceptors and the third in an asymmetric three-centre bidentate carboxyl­ate O,O′ chelate [graph set R 1 2(4)]. The indole H atom forms an N—H⋯Ocarboxyl­ate hydrogen bond, extending the chain structure along the b-axis direction. In (II), two of the three aminium H atoms are also involved in N—H⋯Ocarboxyl­ate hydrogen bonds similar to (I) but with the third, a three-centre asymmetric inter­action with carboxyl­ate and phen­oxy O atoms is found [graph set R 1 2(5)]. The chain polymeric extension is also along b. There are no π–π ring inter­actions in either of the structures. The aminium side-chain conformations differ significantly between the two structures, reflecting the conformational ambivalence of the tryptaminium cation, as found also in the benzoate salts. PMID:26090147

Theoretical study for heterojunction surface of NEA GaN photocathode dispensed with Cs activation

NASA Astrophysics Data System (ADS)

Xia, Sihao; Liu, Lei; Wang, Honggang; Wang, Meishan; Kong, Yike

2016-09-01

For the disadvantages of conventional negative electron affinity (NEA) GaN photocathodes activated by Cs or Cs/O, new-type NEA GaN photocathodes with heterojunction surface dispensed with Cs activation are investigated based on first-principle study with density functional theory. Through the growth of an ultrathin n-type GaN cap layer on p-type GaN emission layer, a p-n heterojunction is formed on the surface. According to the calculation results, it is found that Si atoms tend to replace Ga atoms to result in an n-type doped cap layer which contributes to the decreasing of work function. After the growth of n-type GaN cap layer, the atom structure near the p-type emission layer is changed while that away from the surface has no obvious variations. By analyzing the E-Mulliken charge distribution of emission surface with and without cap layer, it is found that the positive charge of Ga and Mg atoms in the emission layer decrease caused by the cap layer, while the negative charge of N atom increases. The conduction band moves downwards after the growth of cap layer. Si atom produces donor levels around the valence band maximum. The absorption coefficient of GaN emission layer decreases and the reflectivity increases caused by n-type GaN cap layer.

Modified dipole-dipole interaction and dissipation in an atomic ensemble near surfaces

NASA Astrophysics Data System (ADS)

Jones, Ryan; Needham, Jemma A.; Lesanovsky, Igor; Intravaia, Francesco; Olmos, Beatriz

2018-05-01

We study how the radiative properties of a dense ensemble of atoms can be modified when they are placed near or between metallic or dielectric surfaces. If the average separation between the atoms is comparable or smaller than the wavelength of the scattered photons, the coupling to the radiation field induces long-range coherent interactions based on the interatomic exchange of virtual photons. Moreover, the incoherent scattering of photons back to the electromagnetic field is known to be a many-body process, characterized by the appearance of superradiant and subradiant emission modes. By changing the radiation field properties, in this case by considering a layered medium where the atoms are near metallic or dielectric surfaces, these scattering properties can be dramatically modified. We perform a detailed study of these effects, with focus on experimentally relevant parameter regimes. We finish with a specific application in the context of quantum information storage, where the presence of a nearby surface is shown to increase the storage time of an atomic excitation that is transported across a one-dimensional chain.

An anomalous interlayer exciton in MoS2

NASA Astrophysics Data System (ADS)

Azhikodan, Dilna; Nautiyal, Tashi; Shallcross, Sam; Sharma, Sangeeta

2016-11-01

The few layer transition metal dichalcogenides are two dimensional materials that have an intrinsic gap of the order of ≈2 eV. The reduced screening in two dimensions implies a rich excitonic physics and, as a consequence, many potential applications in the field of opto-electronics. Here we report that a layer perpendicular electric field, by which the gap size in these materials can be efficiently controlled, generates an anomalous inter-layer exciton whose binding energy is independent of the gap size. We show this originates from the rich gap control and screening physics of TMDCs in a bilayer geometry: gating the bilayer acts on one hand to increase intra-layer screening by reducing the gap and, on the other hand, to decrease the inter-layer screening by field induced charge depletion. This constancy of binding energy is both a striking exception to the universal reduction in binding energy with gap size that all materials are believed to follow, as well as evidence of a degree of control over inter-layer excitons not found in their well studied intra-layer counterparts.

Compositional modulated atomic layer stacking and uniaxial magnetocrystalline anisotropy of CoPt alloy sputtered films with close-packed plane orientation

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

Saito, Shin, E-mail: ssaito@ecei.tohoku.ac.jp; Nozawa, Naoki; Hinata, Shintaro

An atomic layer stacking structure in hexagonal close packed (hcp) Co{sub 100−x}Pt{sub x} alloy films with c-plane sheet texture was directly observed by a high-angle annular dark-field imaging scanning transmission electron microscopy. The analysis of sequential and/or compositional atomic layer stacking structure and uniaxial magnetocrystalline anisotropy (K{sub u} = K{sub u1} + K{sub u2}) revealed that (1) integrated intensity of the superlattice diffraction takes the maximum at x = 20 at. % and shows broadening feature against x for the film fabricated under the substrate temperature (T{sub sub}) of 400 °C. (2) Compositional separation structure in atomic layers is formed for the films fabricated under T{sub sub} = 400 °C.more » A sequential alternative stacking of atomic layers with different compositions is hardly formed in the film with x = 50 at. %, whereas easily formed in the film with x = 20 at. %. This peculiar atomic layer stacking structure consists of in-plane-disordered Pt-rich and Pt-poor layers, which is completely different from the so-called atomic site ordered structure. (3) A face centered cubic atomic layer stacking as faults appeared in the host hcp atomic layer stacking exists in accompanies with irregularities for the periodicity of the compositional modulation atomic layers. (4) K{sub u1} takes the maximum of 1.4 × 10{sup 7 }erg/cm{sup 3} at around x = 20 at. %, whereas K{sub u2} takes the maximum of 0.7 × 10{sup 7 }erg/cm{sup 3} at around x = 40 at. %, which results in the maximum of 1.8 × 10{sup 7 }erg/cm{sup 3} of K{sub u} at x = 30 at. % and a shoulder in compositional dependence of K{sub u} in the range of x = 30–60 at. %. Not only compositional separation of atomic layers but also sequential alternative stacking of different compositional layers is quite important to improve essential uniaxial magnetocrystalline anisotropy.« less

Enhanced Tunnel Spin Injection into Graphene using Chemical Vapor Deposited Hexagonal Boron Nitride

PubMed Central

Kamalakar, M. Venkata; Dankert, André; Bergsten, Johan; Ive, Tommy; Dash, Saroj P.

2014-01-01

The van der Waals heterostructures of two-dimensional (2D) atomic crystals constitute a new paradigm in nanoscience. Hybrid devices of graphene with insulating 2D hexagonal boron nitride (h-BN) have emerged as promising nanoelectronic architectures through demonstrations of ultrahigh electron mobilities and charge-based tunnel transistors. Here, we expand the functional horizon of such 2D materials demonstrating the quantum tunneling of spin polarized electrons through atomic planes of CVD grown h-BN. We report excellent tunneling behavior of h-BN layers together with tunnel spin injection and transport in graphene using ferromagnet/h-BN contacts. Employing h-BN tunnel contacts, we observe enhancements in both spin signal amplitude and lifetime by an order of magnitude. We demonstrate spin transport and precession over micrometer-scale distances with spin lifetime up to 0.46 nanosecond. Our results and complementary magnetoresistance calculations illustrate that CVD h-BN tunnel barrier provides a reliable, reproducible and alternative approach to address the conductivity mismatch problem for spin injection into graphene. PMID:25156685

Spatial and thickness dependence of coupling interaction of surface states and influence on transport and optical properties of few-layer Bi2Se3

NASA Astrophysics Data System (ADS)

Li, Zhongjun; Chen, Shi; Sun, Jiuyu; Li, Xingxing; Qiu, Huaili; Yang, Jinlong

2018-02-01

Coupling interaction between the bottom and top surface electronic states and the influence on transport and optical properties of Bi2Se3 thin films with 1-8 quintuple layers (QLs) have been investigated by first principles calculations. Obvious spatial and thickness dependences of coupling interaction are found by analyzing hybridization of two surface states. In the thin film with a certain thickness, from the outer to inner atomic layers, the coupling interaction exhibits an increasing trend. On the other hand, as thickness increases, the coupling interaction shows a disproportionate decrease trend. Moreover, the system with 3 QLs exhibits stronger interaction than that with 2 QLs. The presence of coupling interaction would suppress destructive interference of surface states and enhance resistance in various degrees. In view of the inversely proportional relation to transport channel width, the resistance of thin films should show disproportionate thickness dependence. This prediction is qualitatively consistent with the transport measurements at low temperature. Furthermore, the optical properties also exhibit obvious thickness dependence. Especially as the thickness increases, the coupling interaction results in red and blue shifts of the multiple-peak structures in low and high energy regions of imaginary dielectric function, respectively. The red shift trend is in agreement with the recent experimental observation and the blue shift is firstly predicted by the present calculation. The present results give a concrete understanding of transport and optical properties in devices based on Bi2Se3 thin films with few QLs.

Heat transport through atomic contacts.

PubMed

Mosso, Nico; Drechsler, Ute; Menges, Fabian; Nirmalraj, Peter; Karg, Siegfried; Riel, Heike; Gotsmann, Bernd

2017-05-01

Heat transport and dissipation at the nanoscale severely limit the scaling of high-performance electronic devices and circuits. Metallic atomic junctions serve as model systems to probe electrical and thermal transport down to the atomic level as well as quantum effects that occur in one-dimensional (1D) systems. Whereas charge transport in atomic junctions has been studied intensively in the past two decades, heat transport remains poorly characterized because it requires the combination of a high sensitivity to small heat fluxes and the formation of stable atomic contacts. Here we report heat-transfer measurements through atomic junctions and analyse the thermal conductance of single-atom gold contacts at room temperature. Simultaneous measurements of charge and heat transport reveal the proportionality of electrical and thermal conductance, quantized with the respective conductance quanta. This constitutes a verification of the Wiedemann-Franz law at the atomic scale.

The Assembling of Poly (3-Octyl-Thiophene) on CVD Grown Single Layer Graphene

NASA Astrophysics Data System (ADS)

Jiang, Yanqiu; Yang, Ling; Guo, Zongxia; Lei, Shengbin

2015-12-01

The interface between organic semiconductor and graphene electrode, especially the structure of the first few molecular layers at the interface, is crucial for the device properties such as the charge transport in organic field effect transistors. In this work, we have used scanning tunneling microscopy to investigate the poly (3-octyl-thiophene) (P3OT)-graphene interface. Our results reveal the dynamic assembling of P3OT on single layer graphene. As on other substrates the epitaxial effect plays a role in determining the orientation of the P3OT assembling, however, the inter-thiophene distance along the backbone is consistent with that optimized in vaccum, no compression was observed. Adsorption of P3OT on ripples is weaker due to local curvature, which has been verified both by scanning tunneling microscopy and density functional theory simulation. Scanning tunneling microscopy also reveals that P3OT tends to form hairpin folds when meets a ripple.

Effect of molecular intercalation on the local structure of superconducting Nax(NH3)yMoSe2 system

NASA Astrophysics Data System (ADS)

Simonelli, L.; Paris, E.; Wakita, T.; Marini, C.; Terashima, K.; Miao, X.; Olszewski, W.; Ramanan, N.; Heinis, D.; Kubozono, Y.; Yokoya, T.; Saini, N. L.

2017-12-01

We have studied the local structure of layered Nax(NH3)yMoSe2 system by Mo K-edge extended X-ray absorption fine structure (EXAFS) measurements performed as a function of temperature. We find that molecular intercalation in MoSe2 largely affects the Mo-Se network while Mo-Mo seems to sustain small changes. The Einstein temperature (ΘE) of Mo-Mo distance hardly changes (∼264 K) indicating that bond strength of this distance remains unaffected by intercalation. On the other hand, Mo-Se distance suffers a softening, revealed by the decrease of ΘE from ∼364 K to ∼350 K. The results indicate that Na+ ion transported by NH3 molecules may enter between the two MoSe-layers resulting reduced Se-Se coupling. Therefore, increased hybridization between Se 4p and Mo 4d orbitals due to inter-layer disorder is the likely reason of metallicity in intercalated MoSe2 and superconductivity at low temperature.

Crystal structure of paddle-wheel sandwich-type [Cu2{(CH3)2CO}{μ-Fe(η5-C5H4C N)2}3](BF4)2·(CH3)2CO

PubMed Central

Strehler, Frank; Korb, Marcus; Lang, Heinrich

2015-01-01

The mol­ecular structure of (acetone-κO)tris­(μ-ferrocene-1,1′-dicarbo­nitrile-κ2 N:N′)dicopper(I) bis­(tetra­fluorido­borate) acetone monosolvate, [Cu2Fe3(C6H4N)6(C3H6O)](BF4)2·C3H6O, consists of two CuI ions bridged by a ferrocene-1,1′-dicarbo­nitrile moiety in a paddle-wheel-architectured sandwich complex with two BF4 − units as counter-ions. One of the latter is equally disordered over two sets of sites. The two CuI ions are complexed in a trigonal–planar manner by three nitrile N-donor atoms. Further inter­actions by the O atom of an acetone mol­ecule to one of the CuI atoms and a weak η2,π-inter­action of two atoms of a cyclo­penta­dienyl ring to the other CuI atom complete a distorted trigonal–pyramidal environment for each of the metal ions. A further acetone mol­ecule is also present as a solvent mol­ecule. The crystal packing is consolidated by several π–π inter­actions. PMID:25878831

Pressure induced metallization with absence of structural transition in layered molybdenum diselenide

PubMed Central

Zhao, Zhao; Zhang, Haijun; Yuan, Hongtao; Wang, Shibing; Lin, Yu; Zeng, Qiaoshi; Xu, Gang; Liu, Zhenxian; Solanki, G. K.; Patel, K. D.; Cui, Yi; Hwang, Harold Y.; Mao, Wendy L.

2015-01-01

Layered transition-metal dichalcogenides have emerged as exciting material systems with atomically thin geometries and unique electronic properties. Pressure is a powerful tool for continuously tuning their crystal and electronic structures away from the pristine states. Here, we systematically investigated the pressurized behavior of MoSe2 up to ∼60 GPa using multiple experimental techniques and ab-initio calculations. MoSe2 evolves from an anisotropic two-dimensional layered network to a three-dimensional structure without a structural transition, which is a complete contrast to MoS2. The role of the chalcogenide anions in stabilizing different layered patterns is underscored by our layer sliding calculations. MoSe2 possesses highly tunable transport properties under pressure, determined by the gradual narrowing of its band-gap followed by metallization. The continuous tuning of its electronic structure and band-gap in the range of visible light to infrared suggest possible energy-variable optoelectronics applications in pressurized transition-metal dichalcogenides. PMID:26088416

Pressure induced metallization with absence of structural transition in layered molybdenum diselenide

DOE PAGES

Zhao, Zhao; Zhang, Haijun; Yuan, Hongtao; ...

2015-06-19

Layered transition-metal dichalcogenides have emerged as exciting material systems with atomically thin geometries and unique electronic properties. Pressure is a powerful tool for continuously tuning their crystal and electronic structures away from the pristine states. Here, we systematically investigated the pressurized behavior of MoSe 2 up to ~60 GPa using multiple experimental techniques and ab-initio calculations. MoSe 2 evolves from an anisotropic two-dimensional layered network to a three-dimensional structure without a structural transition, which is a complete contrast to MoS 2. The role of the chalcogenide anions in stabilizing different layered patterns is underscored by our layer sliding calculations. MoSemore » 2 possesses highly tunable transport properties under pressure, determined by the gradual narrowing of its band-gap followed by metallization. The continuous tuning of its electronic structure and band-gap in the range of visible light to infrared suggest possible energy-variable optoelectronics applications in pressurized transition-metal dichalcogenides.« less

Inter-ribbon tunneling in graphene: An atomistic Bardeen approach

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

Van de Put, Maarten L., E-mail: maarten.vandeput@uantwerpen.be; Magnus, Wim; imec, B-3001 Heverlee

A weakly coupled system of two crossed graphene nanoribbons exhibits direct tunneling due to the overlap of the wavefunctions of both ribbons. We apply the Bardeen transfer Hamiltonian formalism, using atomistic band structure calculations to account for the effect of the atomic structure on the tunneling process. The strong quantum-size confinement of the nanoribbons is mirrored by the one-dimensional character of the electronic structure, resulting in properties that differ significantly from the case of inter-layer tunneling, where tunneling occurs between bulk two-dimensional graphene sheets. The current-voltage characteristics of the inter-ribbon tunneling structures exhibit resonance, as well as stepwise increases inmore » current. Both features are caused by the energetic alignment of one-dimensional peaks in the density-of-states of the ribbons. Resonant tunneling occurs if the sign of the curvature of the coupled energy bands is equal, whereas a step-like increase in the current occurs if the signs are opposite. Changing the doping modulates the onset-voltage of the effects as well as their magnitude. Doping through electrostatic gating makes these structures promising for application towards steep slope switching devices. Using the atomistic empirical pseudopotentials based Bardeen transfer Hamiltonian method, inter-ribbon tunneling can be studied for the whole range of two-dimensional materials, such as transition metal dichalcogenides. The effects of resonance and of step-like increases in the current we observe in graphene ribbons are also expected in ribbons made from these alternative two-dimensional materials, because these effects are manifestations of the one-dimensional character of the density-of-states.« less

Synthesis and structure of cesium complexes of nitrilotris(methylenephosphonic) acid [Cs-μ6-NH(CH2PO3)3H4] and [Cs2-μ10-NH(CH2PO3H)3] · H2O

NASA Astrophysics Data System (ADS)

Somov, N. V.; Chausov, F. F.; Zakirov, R. M.

2017-07-01

3D coordination polymers cesium nitrilotris(methylenephosphonate) and dicesium nitrilotris( methylenephosphonate) are synthesized and their crystal structure is determined. In the crystal of [Cs-μ6-NH(CH2PO3)3H4] (space group P, Z = 2), cesium atoms occupy two crystallographically inequivalent positions with c.n. = 10 and c.n. = 14. The phosphonate ligand plays the bridging function; its denticity is nine. The crystal packing consists of alternating layers of Cs atoms in different environments with layers of ligand molecules between them. A ligand is bound to three Cs atoms of one layer and three Cs atoms of another layer. In the crystal of [Cs2-μ10-NH(CH2PO3H)3] · H2O (space group P, Z = 2), the complex has a dimeric structure: the bridging phosphonate ligand coordinates Cs to form a three-dimensional Cs4O6 cluster. The denticity of the ligand is equal to nine; the coordination numbers of cesium atoms are seven and nine. Two-dimensional corrugated layers of Cs4O6 clusters lie in the (002) plane, and layers of ligand molecules are located between them. Each ligand molecule coordinates eight Cs atoms of one layer and two Cs atoms of the neighboring layer.

Structural and electrical characterization of ultra-thin SrTiO3 tunnel barriers grown over YBa2Cu3O7 electrodes for the development of high Tc Josephson junctions.

PubMed

Félix, L Avilés; Sirena, M; Guzmán, L A Agüero; Sutter, J González; Vargas, S Pons; Steren, L B; Bernard, R; Trastoy, J; Villegas, J E; Briático, J; Bergeal, N; Lesueur, J; Faini, G

2012-12-14

The transport properties of ultra-thin SrTiO(3) (STO) layers grown over YBa(2)Cu(3)O(7) electrodes were studied by conductive atomic force microscopy at the nano-scale. A very good control of the barrier thickness was achieved during the deposition process. A phenomenological approach was used to obtain critical parameters regarding the structural and electrical properties of the system. The STO layers present an energy barrier of 0.9 eV and an attenuation length of 0.23 nm, indicating very good insulating properties for the development of high-quality Josephson junctions.

Study of helium emissions from active solar regions

NASA Technical Reports Server (NTRS)

Kulander, J. L.

1973-01-01

A theoretical study is made of the visible and UV line radiation of He I atoms and He II ions from a plane-parallel model flare layer. Codes were developed for the solution of the statistically steady state equation for a 30 level He I - II - III model, and the line and continuum transport equations. These codes are described and documented in the report along with sample solutions. Optical depths and some line intensities are presented for a 1000 km thick layer. Solutions of the steady state equations are presented for electron temperatures 10,000 to 50,000 K and electron densities 10 to the 10th power to 10 to the 14th power/cu cm.

All-inorganic large-area low-cost and durable flexible perovskite solar cells using copper foil as a substrate.

PubMed

Abdollahi Nejand, B; Nazari, P; Gharibzadeh, S; Ahmadi, V; Moshaii, A

2017-01-05

Here, a low-cost perovskite solar cell using CuI and ZnO as the respective inorganic hole and electron transport layers is introduced. Copper foil is chosen as a cheap and low-weight conductive substrate which has a similar work function to ITO. Besides, copper foil is an interesting copper atom source for the growth of the upper cuprous iodide layer on copper foil. A spray coating of a transparent silver nanowire electrode is used as a top contact. The prepared device shows a maximum power conversion efficiency of 12.80% and long-term durability providing an environmentally and market friendly perovskite solar cell.

Pore-scale Modeling of CO2 Local Trapping in Heterogeneous Porous Media with Inter-granular Cements

NASA Astrophysics Data System (ADS)

Wang, D.; Li, Y.

2017-12-01

Based on pore-scale modeling of CO2/brine multiphase flow in heterogeneous porous media with inter-granular cements, we numerically analyze the effects of cement-modified pore structure on CO2 local trapping. Results indicate: 1) small pore throat is the main reason for causing CO2 local trapping in front of low-porosity layers (namely dense layers) formed by inter-granular cements; 2) in the case of the same pore throat size, the smaller particle size can increase the number of flow paths for CO2 plume and equivalently enhances local permeability, which may counteract the impediment of high capillary pressure on CO2 migration to some extent and consequently disables CO2 local capillary trapping; 3) the isolated pores by inter-granular cements can lead to dramatic reduction of CO2 saturation inside the dense layers, whereas the change of connectivity of some pores due to the cements can increase CO2 accumulation in front of the dense layers by lowering the displacement area of CO2 plume.

Policy-Based Middleware for QoS Management and Signaling in the Evolved Packet System

NASA Astrophysics Data System (ADS)

Good, Richard; Gouveia, Fabricio; Magedanz, Thomas; Ventura, Neco

The 3GPP are currently finalizing their Evolved Packet System (EPS) with the Evolved Packet Core (EPC) central to this framework. The EPC is a simplified, flat, all IP-based architecture that supports mobility between heterogeneous access networks and incorporates an evolved QoS concept based on the 3GPP Policy Control and Charging (PCC) framework. The IP Multimedia Subsystem (IMS) is an IP service element within the EPS, introduced for the rapid provisioning of innovative multimedia services. The evolved PCC framework extends the scope of operation and defines new interactions - in particular the S9 reference point is introduced to facilitate inter-domain PCC communication. This paper proposes an enhancement to the IMS/PCC framework that uses SIP routing information to discover signaling and media paths. This mechanism uses standardized IMS/PCC operations and allows applications to effectively issue resource requests from their home domain enabling QoS-connectivity across multiple domains. Because the mechanism operates at the service control layer it does not require any significant transport layer modifications or the sharing of potentially sensitive internal topology information. The evolved PCC architecture and inter-domain route discovery mechanisms were implemented in an evaluation testbed and performed favorably without adversely effecting end user experience.

Crystal structure of di-bromo-meth-oxy-seselin (DBMS), a photobiologically active pyran-ocoumarin.

PubMed

Bauri, A K; Foro, Sabine; Rahman, A F M M

2017-05-01

The title compound, C 15 H 14 Br 2 O 4 [systematic name: rac -(9 S ,10 R )-3,9-dibromo-10-methoxy-8,8-dimethyl-9,10-dihydropyrano[2,3- h ]chromen-2(8 H )-one], is a pyran-ocoumarin derivative formed by the bromination of seselin, which is a naturally occurring angular pyran-ocoumarin isolated from the Indian herb Trachyspermum stictocarpum . In the mol-ecule, the benzo-pyran ring system is essentially planar, with a maximum deviation of 0.044 (2) Å for the O atom. The di-hydro-pyran ring is in a half-chair conformation and the four essentially planar atoms of this ring form a dihedral angle of 4.6 (2)° with the benzo-pyran ring system. In the crystal, mol-ecules are linked by weak C-H⋯O hydrogen bonds, forming chains propagating along [010]. In addition, π-π stacking inter-actions, with centroid-centroid distances of 3.902 (2) and 3.908 (2) Å, link the hydrogen-bonded chains into layers parallel to (001).

Atomistic minimal model for estimating profile of electrodeposited nanopatterns

NASA Astrophysics Data System (ADS)

Asgharpour Hassankiadeh, Somayeh; Sadeghi, Ali

2018-06-01

We develop a computationally efficient and methodologically simple approach to realize molecular dynamics simulations of electrodeposition. Our minimal model takes into account the nontrivial electric field due a sharp electrode tip to perform simulations of the controllable coating of a thin layer on a surface with an atomic precision. On the atomic scale a highly site-selective electrodeposition of ions and charged particles by means of the sharp tip of a scanning probe microscope is possible. A better understanding of the microscopic process, obtained mainly from atomistic simulations, helps us to enhance the quality of this nanopatterning technique and to make it applicable in fabrication of nanowires and nanocontacts. In the limit of screened inter-particle interactions, it is feasible to run very fast simulations of the electrodeposition process within the framework of the proposed model and thus to investigate how the shape of the overlayer depends on the tip-sample geometry and dielectric properties, electrolyte viscosity, etc. Our calculation results reveal that the sharpness of the profile of a nano-scale deposited overlayer is dictated by the normal-to-sample surface component of the electric field underneath the tip.

(N-Benzyl-N-isopropyl-dithio-carbamato)chloridodiphenyl-tin(IV).

PubMed

Abdul Muthalib, Amirah Faizah; Baba, Ibrahim; Mohamed Tahir, Mohamed Ibrahim; Ng, Seik Weng; Tiekink, Edward R T

2010-08-11

The Sn(IV) atom in the title organotin dithio-carbamate, [Sn(C(6)H(5))(2)(C(11)H(14)NS(2))Cl], is penta-coordinated by an asymmetrically coordinating dithio-carbamate ligand, a Cl and two ispo-C atoms of the Sn-bound phenyl groups. The resulting C(2)ClS(2) donor set defines a coordination geometry inter-mediate between square-pyramidal and trigonal-bipyramidal with a slight tendency towards the latter. The formation of close intra-molecular C-H⋯Cl and C-H⋯S contacts precludes the Cl and S atoms from forming significant inter-molecular contacts. The presence of C-H⋯π contacts leads to the formation of supra-molecular arrays that stack along the b axis.

Zwitterionic 4-bromo-6-meth-oxy-2-{[tris-(hy-droxy-meth-yl)methyl]-iminiumyl-meth-yl}phenolate: crystal structure and Hirshfeld surface analysis.

PubMed

Lee, See Mun; Lo, Kong Mun; Tan, Sang Loon; Tiekink, Edward R T

2016-08-01

In the solid state, the title compound, C12H16BrNO5 [systematic name: 4-bromo-2-((1E)-{[1,3-dihy-droxy-2-(hy-droxy-meth-yl)propan-2-yl]iminium-yl}meth-yl)-6-meth-oxy-benzen-1-olate], C12H16BrNO5, is found in the keto-amine tautomeric form, with an intra-molecular iminium-N-H⋯O(phenolate) hydrogen bond and an E conformation about the C=N bond. Both gauche (two) and anti relationships are found for the methyl-hydroxy groups. In the crystal, a supra-molecular layer in the bc plane is formed via hy-droxy-O-H⋯O(hy-droxy) and charge-assisted hy-droxy-O-H⋯O(phenolate) hydrogen-bonding inter-actions; various C-H⋯O inter-actions provide additional cohesion to the layers, which stack along the a axis with no directional inter-actions between them. A Hirshfeld surface analysis confirms the lack of specific inter-actions in the inter-layer region.

Enhanced Performance of Recycled Aggregate Concrete with Atomic Polymer Technology

DOT National Transportation Integrated Search

2012-06-01

The atomic polymer technology in form of mesoporous inorganic polymer (MIP) can effectively improve material durability and performance of concrete by dramatically increase inter/intragranular bond strength of concrete at nano-scale. The strategy of ...

A New Theory of Mix in Omega Capsule Implosions

NASA Astrophysics Data System (ADS)

Knoll, Dana; Chacon, Luis; Rauenzahn, Rick; Simakov, Andrei; Taitano, William; Welser-Sherrill, Leslie

2014-10-01

We put forth a new mix model that relies on the development of a charge-separation electrostatic double-layer at the fuel-pusher interface early in the implosion of an Omega plastic ablator capsule. The model predicts a sizable pusher mix (several atom %) into the fuel. The expected magnitude of the double-layer field is consistent with recent radial electric field measurements in Omega plastic ablator implosions. Our theory relies on two distinct physics mechanisms. First, and prior to shock breakout, the formation of a double layer at the fuel-pusher interface due to fast preheat-driven ionization. The double-layer electric field structure accelerates pusher ions fairly deep into the fuel. Second, after the double-layer mix has occurred, the inward-directed fuel velocity and temperature gradients behind the converging shock transports these pusher ions inward. We first discuss the foundations of this new mix theory. Next, we discuss our interpretation of the radial electric field measurements on Omega implosions. Then we discuss the second mechanism that is responsible for transporting the pusher material, already mixed via the double-layer deep into the fuel, on the shock convergence time scale. Finally we make a connection to recent mix motivated experimental data on. This work conducted under the auspices of the National Nuclear Security Administration of the U.S. Department of Energy at Los Alamos National Laboratory, managed by LANS, LLC under Contract DE-AC52-06NA25396.

Zn or O? An Atomic Level Comparison on Antibacterial Activities of Zinc Oxides.

PubMed

Yu, Fen; Fang, Xuan; Jia, Huimin; Liu, Miaoxing; Shi, Xiaotong; Xue, Chaowen; Chen, Tingtao; Wei, Zhipeng; Fang, Fang; Zhu, Hui; Xin, Hongbo; Feng, Jing; Wang, Xiaolei

2016-06-06

For the first time, the influence of different types of atoms (Zn and O) on the antibacterial activities of nanosized ZnO was quantitatively evaluated with the aid of a 3D-printing-manufactured evaluation system. Two different outermost atomic layers were manufactured separately by using an ALD (atomic layer deposition) method. Interestingly, we found that each outermost atomic layer exhibited certain differences against gram-positive or gram-negative bacterial species. Zinc atoms as outermost layer (ZnO-Zn) showed a more pronounced antibacterial effect towards gram-negative E. coli (Escherichia coli), whereas oxygen atoms (ZnO-O) showed a stronger antibacterial activity against gram-positive S. aureus (Staphylococcus aureus). A possible antibacterial mechanism has been comprehensively discussed from different perspectives, including Zn(2+) concentrations, oxygen vacancies, photocatalytic activities and the DNA structural characteristics of different bacterial species. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Au-induced deep groove nanowire structure on the Ge(001) surface: DFT calculations

NASA Astrophysics Data System (ADS)

Tsay, Shiow-Fon

2016-09-01

The atomic geometry, stability, and electronic properties of self-organized Au induced nanowires on the Ge(001) surface are investigated based on the density-functional theory in GGA and the stoichiometry of Au. A giant Ge zigzag chain structure is suggested for 0.75 ML Au coverage, which displays c(8 × 2) deep groove zigzag nanowire structure simulated STM images. The top layer Ge and Au atomic disorder introduces the chevron units into the zigzag nanowire structure STM image as per the experimental observations. The zigzag Ge nanowire exhibits a semi-metallic characteristic, and the electric transport occurs in between the Ge zigzag nanowire and the subsurface. The system exhibits obvious electronic correlations among the Ge nanowire, the nano-facet Au trimers and the deeper layer Ge atoms, that play an important role in the electronic structure. At surface Brillouin zone boundaries, an anisotropic two-dimensional upward parabolic surface-state band is consistent with the ARPES spectra reported by Nakatsuji et al. [Phys. Rev. B 80, 081406(R) (2009); Phys. Rev. B 84, 115411 (2011)]; this electronic structure is different from the quasi-one-dimensional energy trough reported by Schäfer et al. [Phys. Rev. Lett. 101, 236802 (2008); Phys. Rev. B 83, 121411(R) (2011)].

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

NASA Astrophysics Data System (ADS)

Zhou, Liqin; Guo, Yu; Zhao, Jijun

2018-01-01

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

Proton and hydrogen transport through two-dimensional monolayers

NASA Astrophysics Data System (ADS)

Seel, Max; Pandey, Ravindra

2016-06-01

Diffusion of protons and hydrogen atoms in representative two-dimensional materials is investigated. Specifically, density functional calculations were performed on graphene, hexagonal boron nitride (h-BN), phosphorene, silicene, and molybdenum disulfide (MoS2) monolayers to study the surface interaction and penetration barriers for protons and hydrogen atoms employing finite cluster models. The calculated barrier heights correlate approximately with the size of the opening formed by the three-fold open sites in the monolayers considered. They range from 1.56 eV (proton) and 4.61 eV (H) for graphene to 0.12 eV (proton) and 0.20 eV (H) for silicene. The results indicate that only graphene and h-BN monolayers have the potential for membranes with high selective permeability. The MoS2 monolayer behaves differently: protons and H atoms become trapped between the outer S layers in the Mo plane in a well with a depth of 1.56 eV (proton) and 1.5 eV (H atom), possibly explaining why no proton transport was detected, suggesting MoS2 as a hydrogen storage material instead. For graphene and h-BN, off-center proton penetration reduces the barrier to 1.38 eV for graphene and 0.11 eV for h-BN. Furthermore, Pt acting as a substrate was found to have a negligible effect on the barrier height. In defective graphene, the smallest barrier for proton diffusion (1.05 eV) is found for an oxygen-terminated defect. Therefore, it seems more likely that thermal protons can penetrate a monolayer of h-BN but not graphene and defects are necessary to facilitate the proton transport in graphene.

Modelling the chemistry and transport of bromoform within a sea breeze driven convective system during the SHIVA Campaign

NASA Astrophysics Data System (ADS)

Hamer, P. D.; Marécal, V.; Hossaini, R.; Pirre, M.; Warwick, N.; Chipperfield, M.; Samah, A. A.; Harris, N.; Robinson, A.; Quack, B.; Engel, A.; Krüger, K.; Atlas, E.; Subramaniam, K.; Oram, D.; Leedham, E.; Mills, G.; Pfeilsticker, K.; Sala, S.; Keber, T.; Bönisch, H.; Peng, L. K.; Nadzir, M. S. M.; Lim, P. T.; Mujahid, A.; Anton, A.; Schlager, H.; Catoire, V.; Krysztofiak, G.; Fühlbrügge, S.; Dorf, M.; Sturges, W. T.

2013-08-01

We carry out a case study of the transport and chemistry of bromoform and its product gases (PGs) in a sea breeze driven convective episode on 19 November 2011 along the North West coast of Borneo during the "Stratospheric ozone: Halogen Impacts in a Varying Atmosphere" (SHIVA) campaign. We use ground based, ship, aircraft and balloon sonde observations made during the campaign, and a 3-D regional online transport and chemistry model capable of resolving clouds and convection explicitly that includes detailed bromine chemistry. The model simulates the temperature, wind speed, wind direction fairly well for the most part, and adequately captures the convection location, timing, and intensity. The simulated transport of bromoform from the boundary layer up to 12 km compares well to aircraft observations to support our conclusions. The model makes several predictions regarding bromine transport from the boundary layer to the level of convective detrainment (11 to 12 km). First, the majority of bromine undergoes this transport as bromoform. Second, insoluble organic bromine carbonyl species are transported to between 11 and 12 km, but only form a small proportion of the transported bromine. Third, soluble bromine species, which include bromine organic peroxides, hydrobromic acid (HBr), and hypobromous acid (HOBr), are washed out efficiently within the core of the convective column. Fourth, insoluble inorganic bromine species (principally Br2) are not washed out of the convective column, but are also not transported to the altitude of detrainment in large quantities. We expect that Br2 will make a larger relative contribution to the total vertical transport of bromine atoms in scenarios with higher CHBr3 mixing ratios in the boundary layer, which have been observed in other regions. Finally, given the highly detailed description of the chemistry, transport and washout of bromine compounds within our simulations, we make a series of recommendations about the physical and chemical processes that should be represented in 3-D chemical transport models (CTMs) and chemistry climate models (CCMs), which are the primary theoretical means of estimating the contribution made by CHBr3 and other very short-lived substances (VSLS) to the stratospheric bromine budget.

When hydroquinone meets methoxy radical: Hydrogen abstraction reaction from the viewpoint of interacting quantum atoms.

PubMed

Petković, Milena; Nakarada, Đura; Etinski, Mihajlo

2018-05-25

Interacting Quantum Atoms methodology is used for a detailed analysis of hydrogen abstraction reaction from hydroquinone by methoxy radical. Two pathways are analyzed, which differ in the orientation of the reactants at the corresponding transition states. Although the discrepancy between the two barriers amounts to only 2 kJ/mol, which implies that the two pathways are of comparable probability, the extent of intra-atomic and inter-atomic energy changes differs considerably. We thus demonstrated that Interacting Quantum Atoms procedure can be applied to unravel distinct energy transfer routes in seemingly similar mechanisms. Identification of energy components with the greatest contribution to the variation of the overall energy (intra-atomic and inter-atomic terms that involve hydroquinone's oxygen and the carbon atom covalently bound to it, the transferring hydrogen and methoxy radical's oxygen), is performed using the Relative energy gradient method. Additionally, the Interacting Quantum Fragments approach shed light on the nature of dominant interactions among selected fragments: both Coulomb and exchange-correlation contributions are of comparable importance when considering interactions of the transferring hydrogen atom with all other atoms, whereas the exchange-correlation term dominates interaction between methoxy radical's methyl group and hydroquinone's aromatic ring. This study represents one of the first applications of Interacting Quantum Fragments approach on first order saddle points. © 2018 Wiley Periodicals, Inc. © 2018 Wiley Periodicals, Inc.

The Role of African Easterly Wave on Dust Transport and the Interaction Between Saharan Dust Layer and Atlantic ITCZ During Boreal Summer

NASA Technical Reports Server (NTRS)

Kim, Kyu-Myong; Lau, William K-M

2011-01-01

Saharan dust outbreaks not only transport large amount of dust to the northern Atlantic Ocean, but also alter African easterly jet and wave activities along the jet by changing north-south temperature gradient. Recent modeling and observational studies show that during periods of enhance outbreaks, rainfall on the northern part of ITCZ increases in conjunction with a northward shift of ITCZ toward the dust layer. In this paper, we study the radiative forcing of Saharan dust and its interactions with the Atlantic Inter-tropical Convergence Zone (ITCZ), through African easterly waves (AEW), African easterly jet (AEJ), using the Terra/Aqua observations as well as MERRA data. Using band pass filtered EOF analysis, we find that African easterly waves propagating westward along two principal tracks, centered at 15-25N and 5-10N respectively. The easterly waves in the northern track are slower, with propagation speed of 9 ms-1, and highly correlated with major dust outbreak over North Africa. On the other hand, easterly waves along the southern track are faster with propagating speed of 10 ms-1, and are closely tied to rainfall/cloud variations along the Atlantic ITCZ. Dust transport along the southern track leads rainfall/cloud anomalies in the same region by one or two days, suggesting the southern tracks of dust outbreak are regions of strong interaction between Saharan dust layer and Atlantic ITCZ. Possible linkage between two tracks of easterly waves, as well as the long-term change of easterly wave activities and dust outbreaks, are also discussed.

[4-(All­yloxy)phen­yl](phen­yl)methanone

PubMed Central

D’Vries, Richard F.; Grande, Carlos D.; Chaur, Manuel N.; Ellena, Javier A.; Advincula, Rigoberto C.

2014-01-01

The structure of the title compound, C16H14O2, features a dihedral angle of 54.4 (3)° between the aromatic rings. The allyl group is rotated by 37.4 (4)° relative to the adjacent benzene ring. The crystal packing is characterized by numerous C—H⋯O and C—H⋯π inter­actions. Most of these inter­actions occur in layers along (011). The layers are linked by C—H⋯π inter­actions along [100], forming a three-dimensional network. PMID:25161593

Using Meteoric Ablation to Constrain Vertical Transport in the Upper Mesosphere

NASA Astrophysics Data System (ADS)

Plane, J. M. C.; Carrillo-Sánchez, J. D.; Nesvorny, D.; Pokorný, P.; Janches, D.

2016-12-01

Meteoric ablation injects a variety of metals into the upper mesosphere and lower thermosphere, giving rise to layers of metal atoms centered around 90 km. The Na, Fe, K and Ca atom densities are measured accurately using resonance lidars. Since the reaction kinetics of many of the chemical reactions which produce these layers have now been studied in the laboratory, chemistry modules for each of the metals have been developed with a reasonable degree of confidence. When these modules are put into a global high-top model such as NCAR's Whole Atmosphere Community Climate Model (WACCM), a major problem emerges: the injection flux of each of the metals, termed the Meteoric Input Function (MIF), has to be reduced substantially in order to model the observed metal atom densities. For instance, the Na and Fe MIFs need to be reduced by factors of 8 and 14, respectively, compared with the MIFs determined from the lidar-measured vertical fluxes of Na and Fe atoms. The accumulation of meteoric smoke particles in polar ice cores also indicates that the meteoric ablation flux is significantly larger that can be handled in models where vertical transport is solely due to eddy diffusional mixing. Here we derive new Na and Fe MIFs by determining the relative contributions of the known dust sources in the near-Earth environment: Jupiter Family Comets (JFCs), the main asteroid belt, Halley Type comets, and Oort Cloud comets. The mass/velocity/radiant distributions of these cosmic dust populations are Monte Carlo sampled and the elemental ablation rates calculated with the Leeds Chemical Ablation Model. The contribution of each dust source in the Earth's atmosphere is then determined by fitting the measured cosmic spherule accretion rate at the South Pole, and the measured vertical Na and Fe fluxes above 86 km. We conclude that JFCs contribute either 85% or 93% to the total incoming mass, depending on whether infra-red observations of the Zodiacal Dust Cloud by the IRAS or Planck satellites, respectively, are used. The global ablated meteoric mass is then 6 tonnes per day, of which 0.2 tonnes is Na and 2.1 tonnes is Fe. We show that these large fluxes can be accommodated by including wave-driven chemical transport along with eddy diffusion in a 1-D model.

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

Recent Progress in the Development of a Multi-Layer Green's Function Code for Ion Beam Transport

NASA Technical Reports Server (NTRS)

Tweed, John; Walker, Steven A.; Wilson, John W.; Tripathi, Ram K.

2008-01-01

To meet the challenge of future deep space programs, an accurate and efficient engineering code for analyzing the shielding requirements against high-energy galactic heavy radiation is needed. To address this need, a new Green's function code capable of simulating high charge and energy ions with either laboratory or space boundary conditions is currently under development. The computational model consists of combinations of physical perturbation expansions based on the scales of atomic interaction, multiple scattering, and nuclear reactive processes with use of the Neumann-asymptotic expansions with non-perturbative corrections. The code contains energy loss due to straggling, nuclear attenuation, nuclear fragmentation with energy dispersion and downshifts. Previous reports show that the new code accurately models the transport of ion beams through a single slab of material. Current research efforts are focused on enabling the code to handle multiple layers of material and the present paper reports on progress made towards that end.

Plasma particle sources due to interactions with neutrals in a turbulent scrape-off layer of a toroidally confined plasma

NASA Astrophysics Data System (ADS)

Thrysøe, A. S.; Løiten, M.; Madsen, J.; Naulin, V.; Nielsen, A. H.; Rasmussen, J. Juul

2018-03-01

The conditions in the edge and scrape-off layer (SOL) of magnetically confined plasmas determine the overall performance of the device, and it is of great importance to study and understand the mechanics that drive transport in those regions. If a significant amount of neutral molecules and atoms is present in the edge and SOL regions, those will influence the plasma parameters and thus the plasma confinement. In this paper, it is displayed how neutrals, described by a fluid model, introduce source terms in a plasma drift-fluid model due to inelastic collisions. The resulting source terms are included in a four-field drift-fluid model, and it is shown how an increasing neutral particle density in the edge and SOL regions influences the plasma particle transport across the last-closed-flux-surface. It is found that an appropriate gas puffing rate allows for the edge density in the simulation to be self-consistently maintained due to ionization of neutrals in the confined region.

Field Effect Transistors Using Atomically Thin Layers of Copper Indium Selenide (CuInSe)

NASA Astrophysics Data System (ADS)

Patil, Prasanna; Ghosh, Sujoy; Wasala, Milinda; Lei, Sidong; Vajtai, Robert; Ajayan, Pulickel; Talapatra, Saikat

We will report fabrication of field-effect transistors (FETs) using few-layers of Copper Indium Selenide (CuInSe) flakes exfoliated from crystals grown using chemical vapor transport technique. Our transport measurements indicate n-type FET with electron mobility µ ~ 3 cm2 V-1 s-1 at room temperature when Silicon dioxide (SiO2) is used as a back gate. Mobility can be further increased significantly when ionic liquid 1-Butyl-3-methylimidazolium hexafluorophosphate (BMIM-PF6) is used as top gate. Similarly subthreshold swing can be further improved from 103 V/dec to 0.55 V/dec by using ionic liquid as a top gate. We also found ON/OFF ratio of ~ 102 for both top and back gate. Comparison between ionic liquid top gate and SiO2 back gate will be presented and discussed. This work is supported by the U.S. Army Research Office through a MURI Grant # W911NF-11-1-0362.

Probing nanofriction and Aubry-type signatures in a finite self-organized system

PubMed Central

Kiethe, J.; Nigmatullin, R.; Kalincev, D.; Schmirander, T.; Mehlstäubler, T. E.

2017-01-01

Friction in ordered atomistic layers plays a central role in various nanoscale systems ranging from nanomachines to biological systems. It governs transport properties, wear and dissipation. Defects and incommensurate lattice constants markedly change these properties. Recently, experimental systems have become accessible to probe the dynamics of nanofriction. Here, we present a model system consisting of laser-cooled ions in which nanofriction and transport processes in self-organized systems with back action can be studied with atomic resolution. We show that in a system with local defects resulting in incommensurate layers, there is a transition from sticking to sliding with Aubry-type signatures. We demonstrate spectroscopic measurements of the soft vibrational mode driving this transition and a measurement of the order parameter. We show numerically that both exhibit critical scaling near the transition point. Our studies demonstrate a simple, well-controlled system in which friction in self-organized structures can be studied from classical- to quantum-regimes. PMID:28504271

Electron scattering at interfaces in nano-scale vertical interconnects: A combined experimental and ab initio study

NASA Astrophysics Data System (ADS)

Lanzillo, Nicholas A.; Restrepo, Oscar D.; Bhosale, Prasad S.; Cruz-Silva, Eduardo; Yang, Chih-Chao; Youp Kim, Byoung; Spooner, Terry; Standaert, Theodorus; Child, Craig; Bonilla, Griselda; Murali, Kota V. R. M.

2018-04-01

We present a combined theoretical and experimental study on the electron transport characteristics across several representative interface structures found in back-end-of-line interconnect stacks for advanced semiconductor manufacturing: Cu/Ta(N)/Co/Cu and Cu/Ta(N)/Ru/Cu. In particular, we evaluate the impact of replacing a thin TaN barrier with Ta while considering both Co and Ru as wetting layers. Both theory and experiment indicate a pronounced reduction in vertical resistance when replacing TaN with Ta, regardless of whether a Co or Ru wetting layer is used. This indicates that a significant portion of the total vertical resistance is determined by electron scattering at the Cu/Ta(N) interface. The electronic structure of these nano-sized interconnects is analyzed in terms of the atom-resolved projected density of states and k-resolved transmission spectra at the Fermi level. This work further develops a fundamental understanding of electron transport and material characteristics in nano-sized interconnects.

Magneto-electronic properties and spin-resolved I-V curves of a Co/GeSe heterojunction diode: an ab initio study

NASA Astrophysics Data System (ADS)

Makinistian, Leonardo; Albanesi, Eduardo A.

2013-06-01

We present ab initio calculations of magnetoelectronic and transport properties of the interface of hcp Cobalt (001) and the intrinsic narrow-gap semiconductor germanium selenide (GeSe). Using a norm-conserving pseudopotentials scheme within DFT, we first model the interface with a supercell approach and focus on the spin-resolved densities of states and the magnetic moment (spin and orbital components) at the different atomic layers that form the device. We also report a series of cuts (perpendicular to the plane of the heterojunction) of the electronic and spin densities showing a slight magnetization of the first layers of the semiconductor. Finally, we model the device with a different scheme: using semiinfinite electrodes connected to the heterojunction. These latter calculations are based upon a nonequilibrium Green's function approach that allows us to explore the spin-resolved electronic transport under a bias voltage (spin-resolved I-V curves), revealing features of potential applicability in spintronics.

Ultra-violet absorption induced modifications in bulk and nanoscale electrical transport properties of Al-doped ZnO thin films

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

Kumar, Mohit; Basu, Tanmoy; Som, Tapobrata, E-mail: tsom@iopb.res.in

Using conductive atomic force microscopy and Kelvin probe force microscopy, we study local electrical transport properties in aluminum-doped zinc oxide (ZnO:Al or AZO) thin films. Current mapping shows a spatial variation in conductivity which corroborates well with the local mapping of donor concentration (∼10{sup 20 }cm{sup −3}). In addition, a strong enhancement in the local current at grains is observed after exposing the film to ultra-violet (UV) light which is attributed to persistent photocurrent. Further, it is shown that UV absorption gives a smooth conduction in AZO film which in turn gives rise to an improvement in the bulk photoresponsivity ofmore » an n-AZO/p-Si heterojunction diode. This finding is in contrast to the belief that UV absorption in an AZO layer leads to an optical loss for the underneath absorbing layer of a heterojunction solar cell.« less

Fabrication and Theoretical Evaluation of Microlens Arrays on Layered Polymers

NASA Astrophysics Data System (ADS)

Oder, Tom; McMaster, Michael; Merlo, Corey; Bagheri, Camron; Reakes, Clayton; Petrus, Joshua; Li, Dingqiang; Crescimanno, Michael; Andrews, James

2014-03-01

Arrays of microlens were fabricated on nano-layered polymers using reactive ion etching. Semi hemispherical patterns with diameters ranging from 20 to 80 micrometers were first formed on a thick photoresist film that was spin-coated on the layered polymers using standard photolithographic process employing a gray scale glass mask. These patterns were then transferred to the polymers using dry etching in a reactive ion etching system. The optimized etch condition included a mixture of sulfur hexafluoride and oxygen, which resulted in an etch depth of 5 micrometers and successfully exposed the individual sub-micron thick layers in the polymers. Physical characterization of the microlens arrays was done using atomic force microscope and scanning electron microscope. We combine basic physical optics theory with the transfer matrix analysis of optical transport in nano-layered polymers to address subtleties in the chromatic response of microlenses made from these materials. In particular this method explains the len's behavior in and around the reflection band of the materials. We wish to acknowledge support of funds from NSF through its Center for Layered Polymeric Systems (CLiPS) at Case Western Reserve University.

Structural and electrical characterization of microcrystalline silicon films prepared by a layer-by-layer technique with a plasma-enhanced chemical-vapor deposition system

NASA Astrophysics Data System (ADS)

Hong, J. P.; Kim, C. O.; Nahm, T. U.; Kim, C. M.

2000-02-01

Microcrystalline silicon films have been prepared on indium-coated glass utilizing a layer-by-layer technique with a plasma-enhanced chemical-vapor deposition system. The microcrystalline films were fabricated by varying the number of cycles from 10 to 60 under a fixed H2 time (t2) of 120 s, where the corresponding deposition time (t1) of amorphous silicon thin film was 60 s. Structural properties, such as the crystalline volume fraction (Xc) and grain sizes were analyzed by using Raman spectroscopy and a scanning electron microscopy. The carrier transport was characterized by the temperature dependence of dark conductivity, giving rise to the calculation of activation energy (Ea). Optical energy gaps (Eg) were also investigated using an ultraviolet spectrophotometer. In addition, the process under different hydrogen plasma time (t2) at a fixed number of 20 cycles was extensively carried out to study the dominant role of hydrogen atoms in layer-by-layer deposition. Finally, the correlation between structural and electrical properties has been discussed on the basis of experimental results.

Charge transport in organic multi-layer devices under electric and optical fields

NASA Astrophysics Data System (ADS)

Park, June Hyoung

2007-12-01

Charge transport in small organic molecules and conjugated conducting polymers under electric or optical fields is studied by using field effect transistors and photo-voltaic cells with multiple thin layers. With these devices, current under electric field, photo-current under optical field, and luminescence of optical materials are measured to characterize organic and polymeric materials. For electric transport studies, poly(3,4-ethylenedioxythiophene) doped by polystyrenesulfonic acid is used, which is conductive with conductivity of approximately 25 S/cm. Despite their high conductance, field effect transistors based on the films are successfully built and characterized by monitoring modulations of drain current by gate voltage and IV characteristic curves. Due to very thin insulating layers of poly(vinylphenol), the transistors are relative fast under small gate voltage variation although heavy ions are involved in charge transport. In IV characteristic curves, saturation effects can be observed. Analysis using conventional field effect transistor model indicates high mobility of charge carriers, 10 cm2/V·sec, which is not consistent with the mobility of the conducting polymer. It is proposed that the effect of a small density of ions injected via polymer dielectric upon application of gate voltage and the ion compensation of key hopping sites accounts for the operation of the field effect transistors. For the studies of transport under optical field, photovoltaic cells with 3 different dendrons, which are efficient to harvest photo-excited electrons, are used. These dendrons consist of two electron-donors (tetraphenylporphyrin) and one electron-accepter (naphthalenediimide). Steady-state fluorescence measurements show that inter-molecular interaction is dominant in solid dendron film, although intra-molecular interaction is still present. Intra-molecular interaction is suggested by different fluorescence lifetimes between solutions of donor and dendrons. This intra-molecular interaction has two processes, transport via pi-stackings and transport via linking functional groups in the dendrons. IV characteristic spectra of the photovoltaic cells suggest that the transport route of photo-excited charges depends on wavelength of incident light on the cells. For excitation by the Soret band and the lowest Q band, a photo-excited electron can transport directly to a neighbor dendron. For excitation by high-energy Q bands, a photo-excited electron transports via the electron-accepters.

Patterned growth of p-type MoS 2 atomic layers using sol-gel as precursor

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

Zheng, Wei; Lin, Junhao; Feng, Wei

2D layered MoS 2 has drawn intense attention for its applications in flexible electronic, optoelectronic, and spintronic devices. Most of the MoS 2 atomic layers grown by conventional chemical vapor deposition techniques are n-type due to the abundant sulfur vacancies. Facile production of MoS 2 atomic layers with p-type behavior, however, remains challenging. Here, a novel one-step growth has been developed to attain p-type MoS 2 layers in large scale by using Mo-containing sol–gel, including 1% tungsten (W). Atomic-resolution electron microscopy characterization reveals that small tungsten oxide clusters are commonly present on the as-grown MoS 2 film due to themore » incomplete reduction of W precursor at the reaction temperature. These omnipresent small tungsten oxide clusters contribute to the p-type behavior, as verified by density functional theory calculations, while preserving the crystallinity of the MoS 2 atomic layers. The Mo containing sol–gel precursor is compatible with the soft-lithography techniques, which enables patterned growth of p-type MoS 2 atomic layers into regular arrays with different shapes, holding great promise for highly integrated device applications. Lastly, an atomically thin p–n junction is fabricated by the as-prepared MoS 2, which shows strong rectifying behavior.« less

Patterned growth of p-type MoS 2 atomic layers using sol-gel as precursor

DOE PAGES

Zheng, Wei; Lin, Junhao; Feng, Wei; ...

2016-07-19

2D layered MoS 2 has drawn intense attention for its applications in flexible electronic, optoelectronic, and spintronic devices. Most of the MoS 2 atomic layers grown by conventional chemical vapor deposition techniques are n-type due to the abundant sulfur vacancies. Facile production of MoS 2 atomic layers with p-type behavior, however, remains challenging. Here, a novel one-step growth has been developed to attain p-type MoS 2 layers in large scale by using Mo-containing sol–gel, including 1% tungsten (W). Atomic-resolution electron microscopy characterization reveals that small tungsten oxide clusters are commonly present on the as-grown MoS 2 film due to themore » incomplete reduction of W precursor at the reaction temperature. These omnipresent small tungsten oxide clusters contribute to the p-type behavior, as verified by density functional theory calculations, while preserving the crystallinity of the MoS 2 atomic layers. The Mo containing sol–gel precursor is compatible with the soft-lithography techniques, which enables patterned growth of p-type MoS 2 atomic layers into regular arrays with different shapes, holding great promise for highly integrated device applications. Lastly, an atomically thin p–n junction is fabricated by the as-prepared MoS 2, which shows strong rectifying behavior.« less

Extracting elastic properties of an atomically thin interfacial layer by time-domain analysis of femtosecond acoustics

NASA Astrophysics Data System (ADS)

Chen, H.-Y.; Huang, Y.-R.; Shih, H.-Y.; Chen, M.-J.; Sheu, J.-K.; Sun, C.-K.

2017-11-01

Modern devices adopting denser designs and complex 3D structures have created much more interfaces than before, where atomically thin interfacial layers could form. However, fundamental information such as the elastic property of the interfacial layers is hard to measure. The elastic property of the interfacial layer is of great importance in both thermal management and nano-engineering of modern devices. Appropriate techniques to probe the elastic properties of interfacial layers as thin as only several atoms are thus critically needed. In this work, we demonstrated the feasibility of utilizing the time-resolved femtosecond acoustics technique to extract the elastic properties and mass density of a 1.85-nm-thick interfacial layer, with the aid of transmission electron microscopy. We believe that this femtosecond acoustics approach will provide a strategy to measure the absolute elastic properties of atomically thin interfacial layers.

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

NASA Astrophysics Data System (ADS)

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

2018-01-01

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

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

I. J. van Rooyen; E. Olivier; J. H Neethlin

Electron microscopy examinations of selected coated particles from the first advanced gas reactor experiment (AGR-1) at Idaho National Laboratory (INL) provided important information on fission product distribution and chemical composition. Furthermore, recent research using STEM analysis led to the discovery of Ag at SiC grain boundaries and triple junctions. As these Ag precipitates were nano-sized, high resolution transmission electron microscopy (HRTEM) examination was used to provide more information at the atomic level. This paper describes some of the first HRTEM results obtained by examining a particle from Compact 4-1-1, which was irradiated to an average burnup of 19.26% fissions permore » initial metal atom (FIMA), a time average, volume-averaged temperature of 1072°C; a time average, peak temperature of 1182°C and an average fast fluence of 4.13 x 1021 n/cm2. Based on gamma analysis, it is estimated that this particle may have released as much as 10% of its available Ag-110m inventory during irradiation. The HRTEM investigation focused on Ag, Pd, Cd and U due to the interest in Ag transport mechanisms and possible correlation with Pd, Ag and U previously found. Additionally, Compact 4-1-1 contains fuel particles fabricated with a different fuel carrier gas composition and lower deposition temperatures for the SiC layer relative to the Baseline fabrication conditions, which are expected to reduce the concentration of SiC defects resulting from uranium dispersion. Pd, Ag, and Cd were found to co-exist in some of the SiC grain boundaries and triple junctions whilst U was found to be present in the micron-sized precipitates as well as separately in selected areas at grain boundaries. This study confirmed the presence of Pd both at inter- and intragranular positions; in the latter case specifically at stacking faults. Small Pd nodules were observed at a distance of about 6.5 micron from the inner PyC/SiC interface.« less

Coated armor system and process for making the same

DOEpatents

Chu, Henry S.; Lillo, Thomas M.; McHugh, Kevin M.

2010-11-23

An armor system and method involves providing a core material and a stream of atomized coating material that comprises a liquid fraction and a solid fraction. An initial layer is deposited on the core material by positioning the core material in the stream of atomized coating material wherein the solid fraction of the stream of atomized coating material is less than the liquid fraction of the stream of atomized coating material on a weight basis. An outer layer is then deposited on the initial layer by positioning the core material in the stream of atomized coating material wherein the solid fraction of the stream of atomized coating material is greater than the liquid fraction of the stream of atomized coating material on a weight basis.

Armor systems including coated core materials

DOEpatents

Chu, Henry S [Idaho Falls, ID; Lillo, Thomas M [Idaho Falls, ID; McHugh, Kevin M [Idaho Falls, ID

2012-07-31

An armor system and method involves providing a core material and a stream of atomized coating material that comprises a liquid fraction and a solid fraction. An initial layer is deposited on the core material by positioning the core material in the stream of atomized coating material wherein the solid fraction of the stream of atomized coating material is less than the liquid fraction of the stream of atomized coating material on a weight basis. An outer layer is then deposited on the initial layer by positioning the core material in the stream of atomized coating material wherein the solid fraction of the stream of atomized coating material is greater than the liquid fraction of the stream of atomized coating material on a weight basis.

Armor systems including coated core materials

DOEpatents

Chu, Henry S; Lillo, Thomas M; McHugh, Kevin M

2013-10-08

An armor system and method involves providing a core material and a stream of atomized coating material that comprises a liquid fraction and a solid fraction. An initial layer is deposited on the core material by positioning the core material in the stream of atomized coating material wherein the solid fraction of the stream of atomized coating material is less than the liquid fraction of the stream of atomized coating material on a weight basis. An outer layer is then deposited on the initial layer by positioning the core material in the stream of atomized coating material wherein the solid fraction of the stream of atomized coating material is greater than the liquid fraction of the stream of atomized coating material on a weight basis.

Effect of the interfacial O and Mg vacancies on electronic structure and transport properties of the FeRh/MgO/FeRh (0 0 1) magnetic tunnel junction: DFT calculations

NASA Astrophysics Data System (ADS)

Sakhraoui, T.; Said, M.

2017-12-01

The electronic, magnetic and transport properties of oxygen or magnesium vacancies at the FeRh/MgO/FeRh (0 0 1) magnetic tunnel junction are studied within first principles. Configurations with one O or Mg vacancy per C(2 × 2) surface unit cell, which is located in the MgO interfacial layers, are investigated. We observed that the O and Mg vacancies defect have a very little influence on the magnetic state of the spacer. Very interestingly, the Fe atoms exhibit an enhanced magnetic moment in the case of Mg-vacancy, this latter was found to decrease in the case of O-vacancy. The variations in the spin polarization and magnetic moment values for Fe and Rh atoms at the interface were found to be larger in presence of Mg vacancy. An analysis of the charge densities of our systems was also performed; large variations in the Mg-vacancy system were observed. This affects more the t2g states of the interfacial Fe atom. Moreover, we present an ab initio calculated transmission and I-V characteristics for FeRh/MgO/FeRh (0 0 1) magnetic tunnel junction and we compare results to those of O and Mg-vacancy at the interface using the TRANSIESTA code, which combines the DFT electronic structure calculations with the non-equilibrium Green function formalism (NEGF) for transport properties. The results show that the zero-bias minority spin transmission is much larger than the majority spin transmission for all structures. In all systems and for all magnetic configurations, minority spin currents are higher than majority spin ones, this means that transport properties are, mainly, determined by minority spin channel.

Atomic Resolution of Calcium and Oxygen Sublattices of Calcite in Ambient Conditions by Atomic Force Microscopy Using qPlus Sensors with Sapphire Tips.

PubMed

Wastl, Daniel S; Judmann, Michael; Weymouth, Alfred J; Giessibl, Franz J

2015-01-01

Characterization and imaging at the atomic scale with atomic force microscopy in biocompatible environments is an ongoing challenge. We demonstrate atomically resolved imaging of the calcite (101̅4) surface plane using stiff quartz cantilevers ("qPlus sensors", stiffness k = 1280 N/m) equipped with sapphire tips in ambient conditions without any surface preparation. With 10 atoms in one surface unit cell, calcite has a highly complex surface structure comprising three different chemical elements (Ca, C, and O). We obtain true atomic resolution of calcite in air at relative humidity ranging from 20% to 40%, imaging atomic steps and single atomic defects. We observe a great durability of sapphire tips with their Mohs hardness of 9, only one step below diamond. Depending on the state of the sapphire tip, we resolve either the calcium or the oxygen sublattice. We determine the tip termination by comparing the experimental images with simulations and discuss the possibility of chemical tip identification in air. The main challenges for imaging arise from the presence of water layers, which form on almost all surfaces and have the potential to dissolve the crystal surface. Frequency shift versus distance spectra show the presence of at least three ordered hydration layers. The measured height of the first hydration layer corresponds well to X-ray diffraction data and molecular dynamic simulations, namely, ∼220 pm. For the following hydration layers we measure ∼380 pm for the second and third layer, ending up in a total hydration layer thickness of at least 1 nm. Understanding the influence of water layers and their structure is important for surface segregation, surface reactions including reconstructions, healing of defects, and corrosion.

In situ monitoring of atomic layer epitaxy via optical ellipsometry

NASA Astrophysics Data System (ADS)

Lyzwa, F.; Marsik, P.; Roddatis, V.; Bernhard, C.; Jungbauer, M.; Moshnyaga, V.

2018-03-01

We report on the use of time-resolved optical ellipsometry to monitor the deposition of single atomic layers with subatomic sensitivity. Ruddlesden-Popper thin films of SrO(SrTiO3) n=4 were grown by means of metalorganic aerosol deposition in the atomic layer epitaxy mode on SrTiO3(1 0 0), LSAT(1 0 0) and DyScO3(1 1 0) substrates. The measured time dependences of ellipsometric angles, Δ(t) and Ψ(t), were described by using a simple optical model, considering the sequence of atomic layers SrO and TiO2 with corresponding bulk refractive indices. As a result, valuable online information on the atomic layer epitaxy process was obtained. Ex situ characterization techniques, i.e. transmission electron microscopy, x-ray diffraction and x-ray reflectometry verify the crystal structure and confirm the predictions of optical ellipsometry.

Atom Probe Tomography Analysis of Ag Doping in 2D Layered Material (PbSe) 5(Bi 2Se 3) 3

DOE PAGES

Ren, Xiaochen; Singh, Arunima K.; Fang, Lei; ...

2016-09-07

Impurity doping in two-dimensional (2D) materials can provide a route to tuning electronic properties, so it is important to be able to determine the distribution of dopant atoms within and between layers. Here we report the totnographic mapping of dopants in layered 2D materials with atomic sensitivity and subnanometer spatial resolution using atom, probe tomography (APT). Also, APT analysis shows that Ag dopes both Bi 2Se 3 and PbSe layers in (PbSe) 5(Bi 2Se 3) 3, and correlations :in the position of Ag atoms suggest a pairing across neighboring Bi 2Se 3 and PbSe layers. Finally, density functional theory (DFT)more » calculations confirm the favorability of substitutional-doping for both Pb and Bi and provide insights into the,observed spatial correlations in dopant locations.« less

Atomic Oxygen Durability of Second Surface Silver Microsheet Glass Concentrators

NASA Technical Reports Server (NTRS)

deGroh, Kim K.; Jaworske, Donald A.; Smith, Daniela C.; Mroz, Thaddeus S.

1996-01-01

Second surface silver microsheet glass concentrators are being developed for potential use in future solar dynamic space power systems. Traditional concentrators are aluminum honeycomb sandwich composites with either aluminum or graphite epoxy face sheets, where a reflective aluminum layer is deposited onto an organic leveling layer on the face sheet. To protect the underlying layers, a SiO2 layer is applied on top of the aluminum reflective layer. These concentrators may be vulnerable to atomic oxygen degradation due to possible atomic oxygen attack of the organic layers at defect sites in the protective and reflective coatings. A second surface microsheet glass concentrator would be inherently more atomic oxygen durable than these first surface concentrators. In addition, a second surface microsheet glass concentrator design provides a smooth optical surface and allows for silver to be used as a reflective layer, which would improve the reflectivity of the concentrator and the performance of the system. A potential threat to the performance of second surface microsheet glass concentrators is atomic oxygen attack of the underlying silver at seams and edges or at micrometeoroid and debris (MMD) impacts sites. Second surface silver microsheet glass concentrator samples were fabricated and tested for atomic oxygen durability. The samples were iteratively exposed to an atomic oxygen environment in a plasma asher. Samples were evaluated for potential degradation at fabrication seams, simulated MMD impact sites, and edges. Optical microscopy was used to evaluate atomic oxygen degradation. Reflectance was obtained for an impacted sample prior to and after atomic oxygen exposure. After an initial atomic oxygen exposure to an effective fluence of approx. 1 x 10(exp 21) atoms/cm(exp 2), oxidation of the silver at defect sites and edges was observed. Exposure to an additional approx. 1 x 10(exp 21) atoms/cm(exp 2) caused no observed increase in oxidation. Oxidation at an impact site caused negligible changes in reflectance. In all cases oxidation was found to be confined to the vicinity of the seams, impact sites, edges or defect sites. Asher to in-space atomic oxygen correlation issues will be addressed.

First field demonstration of cloud datacenter workflow automation employing dynamic optical transport network resources under OpenStack and OpenFlow orchestration.

PubMed

Szyrkowiec, Thomas; Autenrieth, Achim; Gunning, Paul; Wright, Paul; Lord, Andrew; Elbers, Jörg-Peter; Lumb, Alan

2014-02-10

For the first time, we demonstrate the orchestration of elastic datacenter and inter-datacenter transport network resources using a combination of OpenStack and OpenFlow. Programmatic control allows a datacenter operator to dynamically request optical lightpaths from a transport network operator to accommodate rapid changes of inter-datacenter workflows.

Surface passivation investigation on ultra-thin atomic layer deposited aluminum oxide layers for their potential application to form tunnel layer passivated contacts

NASA Astrophysics Data System (ADS)

Xin, Zheng; Ling, Zhi Peng; Nandakumar, Naomi; Kaur, Gurleen; Ke, Cangming; Liao, Baochen; Aberle, Armin G.; Stangl, Rolf

2017-08-01

The surface passivation performance of atomic layer deposited ultra-thin aluminium oxide layers with different thickness in the tunnel layer regime, i.e., ranging from one atomic cycle (∼0.13 nm) to 11 atomic cycles (∼1.5 nm) on n-type silicon wafers is studied. The effect of thickness and thermal activation on passivation performance is investigated with corona-voltage metrology to measure the interface defect density D it(E) and the total interface charge Q tot. Furthermore, the bonding configuration variation of the AlO x films under various post-deposition thermal activation conditions is analyzed by Fourier transform infrared spectroscopy. Additionally, poly(3,4-ethylenedioxythiophene) poly(styrene sulfonate) is used as capping layer on ultra-thin AlO x tunneling layers to further reduce the surface recombination current density to values as low as 42 fA/cm2. This work is a useful reference for using ultra-thin ALD AlO x layers as tunnel layers in order to form hole selective passivated contacts for silicon solar cells.

(N-Benzyl-N-isopropyl­dithio­carbamato)chloridodiphenyl­tin(IV)

PubMed Central

Abdul Muthalib, Amirah Faizah; Baba, Ibrahim; Mohamed Tahir, Mohamed Ibrahim; Ng, Seik Weng; Tiekink, Edward R. T.

2010-01-01

The SnIV atom in the title organotin dithio­carbamate, [Sn(C6H5)2(C11H14NS2)Cl], is penta-coordinated by an asymmetrically coordinating dithio­carbamate ligand, a Cl and two ispo-C atoms of the Sn-bound phenyl groups. The resulting C2ClS2 donor set defines a coordination geometry inter­mediate between square-pyramidal and trigonal-bipyramidal with a slight tendency towards the latter. The formation of close intra­molecular C–H⋯Cl and C–H⋯S contacts precludes the Cl and S atoms from forming significant inter­molecular contacts. The presence of C–H⋯π contacts leads to the formation of supra­molecular arrays that stack along the b axis. PMID:21588504

Crystal structure of bis­(3-bromo­pyridine-κN)bis­(O-ethyl di­thio­carbonato-κ2 S,S′)nickel(II)

PubMed Central

Kant, Rajni; Kour, Gurvinder; Anthal, Sumati; Neerupama; Sachar, Renu

2015-01-01

In the title mol­ecular complex, [Ni(C3H5OS2)2(C5H4BrN)2], the Ni2+ cation is located on a centre of inversion and has a distorted octa­hedral N2S4 environment defined by two chelating xanthate ligands and two monodentate pyridine ligands. The C—S bond lengths of the thio­carboxyl­ate group are indicative of a delocalized bond and the O—Csp 2 bond is considerably shorter than the O—Csp 3 bond, consistent with a significant contribution of one resonance form of the xanthate anion that features a formal C=O+ unit and a negative charge on each of the S atoms. The packing of the mol­ecules is stabilized by C—H⋯S and C—H⋯π inter­actions. In addition, π–π inter­actions between the pyridine rings [centroid-to-centroid distance = 3.797 (3) Å] are also present. In the crystal structure, mol­ecules are arranged in rows along [100], forming layers parallel to (010) and (001). PMID:25705471

Feature Modeling of HfO2 Atomic Layer Deposition Using HfCl4/H2O

NASA Astrophysics Data System (ADS)

Stout, Phillip J.; Adams, Vance; Ventzek, Peter L. G.

2003-03-01

A Monte Carlo based feature scale model (Papaya) has been applied to atomic layer deposition (ALD) of HfO2 using HfCl_4/H_20. The model includes physical effects of transport to surface, specular and diffusive reflection within feature, adsorption, surface diffusion, deposition and etching. Discussed will be the 3D feature modeling of HfO2 deposition in assorted features (vias and trenches). The effect of feature aspect ratios, pulse times, cycle number, and temperature on film thickness, feature coverage, and film Cl fraction (surface/bulk) will be discussed. Differences between HfO2 ALD on blanket wafers and in features will be highlighted. For instance, the minimum pulse times sufficient for surface reaction saturation on blanket wafers needs to be increased when depositing on features. Also, HCl products created during the HfCl4 and H_20 pulses are more likely to react within a feature than at the field, reducing OH coverage within the feature (vs blanket wafer) thus limiting the maximum coverage attainable for a pulse over a feature.

Spin-Valve Effect in NiFe/MoS2/NiFe Junctions.

PubMed

Wang, Weiyi; Narayan, Awadhesh; Tang, Lei; Dolui, Kapildeb; Liu, Yanwen; Yuan, Xiang; Jin, Yibo; Wu, Yizheng; Rungger, Ivan; Sanvito, Stefano; Xiu, Faxian

2015-08-12

Two-dimensional (2D) layered transition metal dichalcogenides (TMDs) have been recently proposed as appealing candidate materials for spintronic applications owing to their distinctive atomic crystal structure and exotic physical properties arising from the large bonding anisotropy. Here we introduce the first MoS2-based spin-valves that employ monolayer MoS2 as the nonmagnetic spacer. In contrast with what is expected from the semiconducting band-structure of MoS2, the vertically sandwiched-MoS2 layers exhibit metallic behavior. This originates from their strong hybridization with the Ni and Fe atoms of the Permalloy (Py) electrode. The spin-valve effect is observed up to 240 K, with the highest magnetoresistance (MR) up to 0.73% at low temperatures. The experimental work is accompanied by the first principle electron transport calculations, which reveal an MR of ∼9% for an ideal Py/MoS2/Py junction. Our results clearly identify TMDs as a promising spacer compound in magnetic tunnel junctions and may open a new avenue for the TMDs-based spintronic applications.

Dye-sensitized solar cells employing a SnO2-TiO2 core-shell structure made by atomic layer deposition.

PubMed

Karlsson, Martin; Jõgi, Indrek; Eriksson, Susanna K; Rensmo, Håkan; Boman, Mats; Boschloo, Gerrit; Hagfeldt, Anders

2013-01-01

This paper describes the synthesis and characterization of core-shell structures, based on SnO2 and TiO2, for use in dye-sensitized solar cells (DSC). Atomic layer deposition is employed to control and vary the thickness of the TiO2 shell. Increasing the TiO2 shell thickness to 2 nm improved the device performance of liquid electrolyte-based DSC from 0.7% to 3.5%. The increase in efficiency originates from a higher open-circuit potential and a higher short-circuit current, as well as from an improvement in the electron lifetime. SnO2-TiO2 core-shell DSC devices retain their photovoltage in darkness for longer than 500 seconds, demonstrating that the electrons are contained in the core material. Finally core-shell structures were used for solid-state DSC applications using the hole transporting material 2,2',7,7',-tetrakis(N, N-di-p-methoxyphenyl-amine)-9,9',-spirofluorene. Similar improvements in device performance were obtained for solid-state DSC devices.

Sharing is Caring: The Role of Actin/Myosin-V in Synaptic Vesicle Transport between Synapses in vivo

NASA Astrophysics Data System (ADS)

Gramlich, Michael

Inter-synaptic vesicle sharing is an important but not well understood process of pre-synaptic function. Further, the molecular mechanisms that underlie this inter-synaptic exchange are not well known, and whether this inter-synaptic vesicle sharing is regulated by neural activity remains largely unexplored. I address these questions by studying CA1/CA3 Hippocampal neurons at the single synaptic vesicle level. Using high-resolution tracking of individual vesicles that have recently undergone endocytosis, I observe long-distance axonal transport of synaptic vesicles is partly mediated by the actin network. Further, the actin-dependent transport is predominantly carried out by Myosin-V. I develop a correlated-motion analysis to characterize the mechanics of how actin and Myosin-V affect vesicle transport. Lastly, I also observe that vesicle exit rates from the synapse to the axon and long-distance vesicle transport are both regulated by activity, but Myosin-V does not appear to mediate the activity dependence. These observations highlight the roles of the axonal actin network, and Myosin-V in particular, in regulating inter-synaptic vesicle exchange.

Three-dimensional resistivity and switching between correlated electronic states in 1T-TaS2

NASA Astrophysics Data System (ADS)

Svetin, Damjan; Vaskivskyi, Igor; Brazovskii, Serguei; Mihailovic, Dragan

2017-04-01

Recent demonstrations of controlled switching between different ordered macroscopic states by impulsive electromagnetic perturbations in complex materials have opened some fundamental questions on the mechanisms responsible for such remarkable behavior. Here we experimentally address the question of whether two-dimensional (2D) Mott physics can be responsible for unusual switching between states of different electronic order in the layered dichalcogenide 1T-TaS2, or it is a result of subtle inter-layer “orbitronic” re-ordering of its stacking structure. We report on in-plane (IP) and out-of-plane (OP) resistance switching by current-pulse injection at low temperatures. Elucidating the controversial theoretical predictions, we also report on measurements of the anisotropy of the electrical resistivity below room temperature. From the T-dependence of ρ⊥ and ρ||, we surmise that the resistivity is more consistent with collective motion than single particle diffusive or band-like transport. The relaxation dynamics of the metastable state for both IP and OP electron transport are seemingly governed by the same mesoscopic quantum re-ordering process. We conclude that 1T-TaS2 shows resistance switching arising from an interplay of both IP and OP correlations.

Nanostructured silicon membranes for control of molecular transport.

PubMed

Srijanto, Bernadeta R; Retterer, Scott T; Fowlkes, Jason D; Doktycz, Mitchel J

2010-11-01

A membrane that allows selective transport of molecular species requires precise engineering on the nanoscale. Membrane permeability can be tuned by controlling the physical structure and surface chemistry of the pores. Here, a combination of electron beam and optical lithography, along with cryogenic deep reactive ion etching, has been used to fabricate silicon membranes that are physically robust, have uniform pore sizes, and are directly integrated into a microfluidic network. Additional reductions in pore size were achieved using plasma enhanced chemical vapor deposition and atomic layer deposition of silicon dioxide to coat membrane surfaces. Cross sectioning of the membranes using focused ion beam milling was used to determine the physical shape of the membrane pores before and after coating. Functional characterization of the membranes was performed by using quantitative fluorescence microscopy to document the transport of molecular species across the membrane.

Radiation Re-solution Calculation in Uranium-Silicide Fuels

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

Matthews, Christopher; Andersson, Anders David Ragnar; Unal, Cetin

The release of fission gas from nuclear fuels is of primary concern for safe operation of nuclear power plants. Although the production of fission gas atoms can be easily calculated from the fission rate in the fuel and the average yield of fission gas, the actual diffusion, behavior, and ultimate escape of fission gas from nuclear fuel depends on many other variables. As fission gas diffuses through the fuel grain, it tends to collect into intra-granular bubbles, as portrayed in Figure 1.1. These bubbles continue to grow due to absorption of single gas atoms. Simultaneously, passing fission fragments can causemore » collisions in the bubble that result in gas atoms being knocked back into the grain. This so called “re-solution” event results in a transient equilibrium of single gas atoms within the grain. As single gas atoms progress through the grain, they will eventually collect along grain boundaries, creating inter-granular bubbles. As the inter-granular bubbles grow over time, they will interconnect with other grain-face bubbles until a pathway is created to the outside of the fuel surface, at which point the highly pressurized inter-granular bubbles will expel their contents into the fuel plenum. This last process is the primary cause of fission gas release. From the simple description above, it is clear there are several parameters that ultimately affect fission gas release, including the diffusivity of single gas atoms, the absorption and knockout rate of single gas atoms in intra-granular bubbles, and the growth and interlinkage of intergranular bubbles. Of these, the knockout, or re-solution rate has an particularly important role in determining the transient concentration of single gas atoms in the grain. The re-solution rate will be explored in the following sections with regards to uranium-silicide fuels in order to support future models of fission gas bubble behavior.« less

Atomic hydrogen storage method and apparatus

NASA Technical Reports Server (NTRS)

Woollam, J. A. (Inventor)

1978-01-01

Atomic hydrogen, for use as a fuel or as an explosive, is stored in the presence of a strong magnetic field in exfoliated layered compounds such as molybdenum disulfide or an elemental layer material such as graphite. The compound is maintained at liquid helium temperatures and the atomic hydrogen is collected on the surfaces of the layered compound which are exposed during delamination (exfoliation). The strong magnetic field and the low temperature combine to prevent the atoms of hydrogen from recombining to form molecules.

Atomic hydrogen storage method and apparatus

NASA Technical Reports Server (NTRS)

Woollam, J. A. (Inventor)

1980-01-01

Atomic hydrogen, for use as a fuel or as an explosive, is stored in the presence of a strong magnetic field in exfoliated layered compounds such as molybdenum disulfide or an elemental layer material such as graphite. The compounds maintained at liquid helium temperatures and the atomic hydrogen is collected on the surfaces of the layered compound which are exposed during delamination (exfoliation). The strong magnetic field and the low temperature combine to prevent the atoms of hydrogen from recombining to form molecules.

Atomic hydrogen storage. [cryotrapping and magnetic field strength

NASA Technical Reports Server (NTRS)

Woollam, J. A. (Inventor)

1980-01-01

Atomic hydrogen, for use as a fuel or as an explosive, is stored in the presence of a strong magnetic field in exfoliated layered compounds such as molybdenum disulfide or an elemental layer material such as graphite. The compound is maintained at liquid temperatures and the atomic hydrogen is collected on the surfaces of the layered compound which are exposed during delamination (exfoliation). The strong magnetic field and the low temperature combine to prevent the atoms of hydrogen from recombining to form molecules.

Structures and electrochemical performances of pyrolized carbons from graphite oxides for electric double-layer capacitor

NASA Astrophysics Data System (ADS)

Kim, Ick-Jun; Yang, Sunhye; Jeon, Min-Je; Moon, Seong-In; Kim, Hyun-Soo; Lee, Yoon-Pyo; An, Kye-Hyeok; Lee, Young-Hee

The structural features and the electrochemical performances of pyrolized needle cokes from oxidized cokes are examined and compared with those of KOH-activated needle coke. The structure of needle coke is changed to a single phase of graphite oxide after oxidation treatment with an acidic solution having an NaClO 3/needle coke composition ratio of above 7.5, and the inter-layer distance of the oxidized needle coke is expanded to 6.9 Å with increasing oxygen content. After heating at 200 °C, the oxidized needle coke is reduced to a graphite structure with an inter-layer distance of 3.6 Å. By contrast, a change in the inter-layer distance in KOH-activated needle coke is not observed. An intercalation of pyrolized needle coke, observed on first charge, occurs at 1.0 V. This value is lower than that of KOH-activation needle coke. A capacitor using pyrolized needle coke exhibits a lower internal resistance of 0.57 Ω in 1 kHz, and a larger capacitance per weight and volume of 30.3 F g -1 and 26.9 F ml -1, in the two-electrode system over the potential range 0-2.5 V compared with those of a capacitor using KOH-activation of needle coke. This better electrochemical performance is attributed to a distorted graphene layer structure derived from the process of the inter-layer expansion and shrinkage.

Superconducting and Magnetic Properties of Vanadium/iron Superlattices.

NASA Astrophysics Data System (ADS)

Wong, Hong-Kuen

A novel ultrahigh vacuum evaporator was constructed for the preparation of superlattice samples. The thickness control was much better than an atomic plane. With this evaporator we prepared V/Fe superlattice samples on (0001) sapphire substrates with different thicknesses. All samples showed a good bcc(110) structure. Mossbauer experiments showed that the interface mixing extended a distance of about one atomic plane indicating an almost rectangular composition profile. Because of this we were able to prepare samples with layer thickness approaching one atomic plane. Even with ultrathin Fe layers, the samples are ferromagnetic, at least at lower temperatures. Superparamagnetism and spin glass states were not seen. In the absence of an external field, the magnetic moments lie close to the film plane. In addition to this shape anisotropy, there is some uniaxial anisotropy. No magnetic dead layers have been observed. The magnetic moments within the Fe layers vary little with the distance from the interfaces. At the interfaces the Fe moment is reduced and an antiparallel moment is induced on the vanadium atoms. It is observed that ultrathin Fe layers behave in a 2D fashion when isolated by sufficiently thick vanadium layers; however, on thinning the vanadium layers, a magnetic coupling between the Fe layers has been observed. We also studied the superconducting properties of V/Fe sandwiches and superlattices. In both cases, the Fe layer, a strong pair-breaker, suppresses the superconducting transition temperature consistent with the current knowledge of the magnetic proximity effect. For the sandwiches with thin (thick) vanadium layers, the temperature dependence of the upper critical fields is consistent with the simple theory for a 2D (3D) superconductor. For the superlattices, when the vanadium layer is on the order of the BCS coherence length and the Fe layer is only a few atomic planes thick, a 2D-3D crossover has been observed in the temperature dependence of the parallel upper critical field. This implies the coexistence of superconductivity and ferromagnetism. We observe three dimensional behavior for thinner Fe layers ((TURN)1 atomic plane) and two dimensional behavior for thicker Fe layers (greater than 10 atomic planes).

UV light induced insulator-metal transition in ultra-thin ZnO/TiOx stacked layer grown by atomic layer deposition

NASA Astrophysics Data System (ADS)

Saha, D.; Misra, P.; Joshi, M. P.; Kukreja, L. M.

2016-08-01

In the present study, atomic layer deposition has been used to grow a series of Ti incorporated ZnO thin films by vertically stacking different numbers (n = 1-7) of ZnO/TiOx layers on (0001) sapphire substrates. The effects of defect states mediated chemisorption of O2 and/OH groups on the electrical properties of these films have been investigated by illuminating the samples under UV light inside a high vacuum optical cryostat. The ultra-thin film having one stacked layer (n = 1) did not show any change in its electrical resistance upon UV light exposure. On the contrary, marginal drop in the electrical resistivity was measured for the samples with n ≥ 3. Most surprisingly, the sample with n = 2 (thickness ˜ 12 nm) showed an insulator to metal transition upon UV light exposure. The temperature dependent electrical resistivity measurement on the as grown film (n = 2) showed insulating behaviour, i.e., diverging resistivity on extrapolation to T→ 0 K. However, upon UV light exposure, it transformed to a metallic state, i.e., finite resistivity at T → 0 K. Such an insulator-metal transition plausibly arises due to the de-trapping of conduction electrons from the surface defect sites which resulted in an upward shift of the Fermi level above the mobility edge. The low-temperature electron transport properties on the insulating film (n = 2) were investigated by a combined study of zero field electrical resistivity ρ(T) and magnetoresistance (MR) measurements. The observed negative MR was found to be in good agreement with the magnetic field induced suppression of quantum interference between forward-going paths of tunnelling electrons. Both ρ(T) and MR measurements provided strong evidence for the Efros-Shklovskii type variable range hopping conduction in the low-temperature (≤40 K) regime. Such studies on electron transport in ultra-thin n-type doped ZnO films are crucial to achieve optimum functionality with long term reliability of ZnO based transparent conducting oxides.

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.

3-(6-Methyl-2-pyrid­yl)-2-phenyl-3,4-dihydro-1,3,2-benzoxaza­phosphinine 2-oxide

PubMed Central

Surendra Babu, V. H. H.; Krishnaiah, M.; Anil Kumar, M.; Suresh Reddy, C.; Kant, Rajni

2009-01-01

In the title compound, C19H17N2O2P, the six-membered 1,3,2-oxaza­phosphinine ring adopts a boat conformation with the phosphoryl O atom in an equatorial position. The dihedral angle between the 6-methyl-2-pyridyl and phenyl groups is 75.5 (1)°. These substituents are trans to each other, and are oriented at angles of 57.2 (1) and 74.8 (1)°, respectively, to the benzene ring. The crystal structure is stabilized by intra- and inter­molecular hydrogen bonds. The phosphoryl O atom participates in inter­molecular C—H⋯O inter­actions with the neighbouring mol­ecules, forming centrosymmetric R 2 2(14) dimers. PMID:21578300

Bis[2-(hy-droxy-imino-meth-yl)phenolato]nickel(II): a second monoclinic polymorph.

PubMed

Rusanova, Julia A; Buvaylo, Elena A; Rusanov, Eduard B

2011-01-15

The title compound, [Ni(C(7)H(6)NO(2))(2)], (I), is a second monoclinic polymorph of the compound, (II), reported by Srivastava et al. [Acta Cryst. (1967), 22, 922] and Mereiter [Private communication (2002) CCDC refcode NISALO01]. The bond lengths and angles are similar in both structures. The mol-ecule in both structures lies on a crystallographic inversion center and both have an inter-nal hydrogen bond. The title compound crystallizes in the space group P2(1)/c (Z = 2), whereas compound (II) is in the space group P2(1)/n (Z = 2) with a similar cell volume but different cell parameters. In both polymorphs, mol-ecules are arranged in the layers but in contrast to the previously published compound (II) where the dihedral angle between the layers is 86.3°, in the title polymorph the same dihedral angle is 29.4°. The structure of (I) is stabilized by strong intra-molecular O-H⋯O hydrogen bonding between the O-H group and the phenolate O atom.

Energy transport in plasmas produced by a high brightness krypton fluoride laser focused to a line

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

Al-Hadithi, Y.; Tallents, G.J.; Zhang, J.

A high brightness krypton fluoride Raman laser (wavelength 0.268 [mu]m) generating 0.3 TW, 12 ps pulses with 20 [mu]rad beam divergence and a prepulse of less than 10[sup [minus]10] has been focused to produce a 10 [mu]m wide line focus (irradiances [similar to]0.8--4[times]10[sup 15] W cm[sup [minus]2]) on plastic targets with a diagnostic sodium fluoride (NaF) layer buried within the target. Axial and lateral transport of energy has been measured by analysis of x-ray images of the line focus and from x-ray spectra emitted by the layer of NaF with varying overlay thicknesses. It is shown that the ratio ofmore » the distance between the critical density surface and the ablation surface to the laser focal width controls lateral transport in a similar manner as for previous spot focus experiments. The measured axial energy transport is compared to MEDUSA [J. P. Christiansen, D. E. T. F. Ashby, and K. V. Roberts, Comput. Phys. Commun. [bold 7], 271 (1974)] one-dimensional hydrodynamic code simulations with an average atom post-processor for predicting spectral line intensities. An energy absorption of [similar to]10% in the code gives agreement with the experimental axial penetration. Various measured line ratios of hydrogen- and helium-like Na and F are investigated as temperature diagnostics in the NaF layer using the RATION [R. W. Lee, B. L. Whitten, and R. E. Strout, J. Quant. Spectrosc. Radiat. Transfer [bold 32], 91 (1984)] code.« less

Thermal conductance at atomically clean and disordered silicon/aluminum interfaces: A molecular dynamics simulation study

NASA Astrophysics Data System (ADS)

Ih Choi, Woon; Kim, Kwiseon; Narumanchi, Sreekant

2012-09-01

Thermal resistance between layers impedes effective heat dissipation in electronics packaging applications. Thermal conductance for clean and disordered interfaces between silicon (Si) and aluminum (Al) was computed using realistic Si/Al interfaces and classical molecular dynamics with the modified embedded atom method potential. These realistic interfaces, which include atomically clean as well as disordered interfaces, were obtained using density functional theory. At 300 K, the magnitude of interfacial conductance due to phonon-phonon scattering obtained from the classical molecular dynamics simulations was approximately five times higher than the conductance obtained using analytical elastic diffuse mismatch models. Interfacial disorder reduced the thermal conductance due to increased phonon scattering with respect to the atomically clean interface. Also, the interfacial conductance, due to electron-phonon scattering at the interface, was greater than the conductance due to phonon-phonon scattering. This indicates that phonon-phonon scattering is the bottleneck for interfacial transport at the semiconductor/metal interfaces. The molecular dynamics modeling predictions for interfacial thermal conductance for a 5-nm disordered interface between Si/Al were in-line with recent experimental data in the literature.

2,4-Dichloro­pyrimidine

PubMed Central

Chen, Yan; Fang, Zheng; Wei, Ping

2009-01-01

The mol­ecule of the title compound, C4H2Cl2N2, is almost planar [maximum deviation = 0.013 (3) Å for a Cl atom]. In the crystal structure, inter­molecular C—H⋯N inter­actions link the mol­ecules into chains. PMID:21583278

Tailoring characteristic thermal stability of Ni-Au binary nanocrystals via structure and composition engineering: theoretical insights into structural evolution and atomic inter-diffusion

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

Li, Bangquan; Wang, Hailong; Xing, Guozhong

We report on the structural evolution and atomic inter-diffusion characteristics of the bimetallic Ni-Au nanocrystals (NCs) by molecular dynamics simulations studies. Our results reveal that the thermal stability dynamics of Ni-Au NCs strongly depends on the atomic configurations. By engineering the structural construction with Ni:Au = 1:1 atomic composition, compared with core-shell Au@Ni and alloy NCs, the melting point of core-shell Ni@Au NCs is significantly enhanced up to 1215 K. Unexpectedly, with atomic ratio of Au:Ni= 1:9, the melting process initiates from the atoms in the shell of Ni@Au and alloy NCs, while starts from the core of Au@Ni NCs.more » The corresponding features and evolution process of structural motifs, mixing and segregation are illustrated via a series of dynamic simulations videos. Moreover, our results revealed that the face centered cubic phase Au{sub 0.75}Ni{sub 0.25} favorably stabilizes in NCs form but does not exist in the bulk counterpart, which elucidates the anomalies of previously reported experimental results on such bimetallic NCs.« less

MBE growth of Topological Isolators based on strained semi-metallic HgCdTe layers

NASA Astrophysics Data System (ADS)

Grendysa, J.; Tomaka, G.; Sliz, P.; Becker, C. R.; Trzyna, M.; Wojnarowska-Nowak, R.; Bobko, E.; Sheregii, E. M.

2017-12-01

Particularities of Molecular Beam Epitaxial (MBE) technology for the growth of Topological Insulators (TI) based on the semi-metal Hg1-xCdx Te are presented. A series of strained layers grown on GaAs substrates with a composition close to the 3D Dirac point were studied. The composition of the layers was verified by means of the position of the E1 maximum in optical reflectivity in the visible region. The surface morphology was determined via atomic force and electron microscopy. Magneto-transport measurements show quantized Hall resistance curves and Shubnikov de Hass oscillations (up to 50 K). It has been demonstrated that a well-developed MBE technology enables one to grow strained Hg1-xCdx Te layers on GaAs/CdTe substrates with a well-defined composition near the 3D Dirac point and consequently allows one to produce a 3D topological Dirac semimetal - 3D analogy of graphene - for future applications.

Organic-Inorganic Hybrid Interfacial Layer for High-Performance Planar Perovskite Solar Cells.

PubMed

Yang, Hao; Cong, Shan; Lou, Yanhui; Han, Liang; Zhao, Jie; Sun, Yinghui; Zou, Guifu

2017-09-20

4,7-Diphenyl-1,10-phenanthroline (Bphen) is an efficient electron transport and hole blocking material in organic photoelectric devices. Here, we report cesium carbonate (Cs 2 CO 3 ) doped Bphen as cathode interfacial layer in CH 3 NH 3 PbI 3-x Cl x based planar perovskite solar cells (PSCs). Investigation finds that introducing Cs 2 CO 3 suppresses the crystallization of Bphen and benefits a smooth interface contact between the perovskite and electrode, resulting in the decrease in carrier recombination and the perovskite degradation. In addition, the matching energy level of Bphen film in the PSCs effectively blocks the holes diffusion to cathode. The resultant power conversion efficiency (PCE) achieves as high as 17.03% in comparison with 12.67% of reference device without doping. Besides, experiments also demonstrate the stability of PSCs have large improvement because the suppressed crystallization of Bphen by doping Cs 2 CO 3 as a superior barrier layer blocks the Ag atom and surrounding moisture access to the vulnerable perovskite layer.

Enhanced superconductivity in atomically thin TaS2

PubMed Central

Navarro-Moratalla, Efrén; Island, Joshua O.; Mañas-Valero, Samuel; Pinilla-Cienfuegos, Elena; Castellanos-Gomez, Andres; Quereda, Jorge; Rubio-Bollinger, Gabino; Chirolli, Luca; Silva-Guillén, Jose Angel; Agraït, Nicolás; Steele, Gary A.; Guinea, Francisco; van der Zant, Herre S. J.; Coronado, Eugenio

2016-01-01

The ability to exfoliate layered materials down to the single layer limit has presented the opportunity to understand how a gradual reduction in dimensionality affects the properties of bulk materials. Here we use this top–down approach to address the problem of superconductivity in the two-dimensional limit. The transport properties of electronic devices based on 2H tantalum disulfide flakes of different thicknesses are presented. We observe that superconductivity persists down to the thinnest layer investigated (3.5 nm), and interestingly, we find a pronounced enhancement in the critical temperature from 0.5 to 2.2 K as the layers are thinned down. In addition, we propose a tight-binding model, which allows us to attribute this phenomenon to an enhancement of the effective electron–phonon coupling constant. This work provides evidence that reducing the dimensionality can strengthen superconductivity as opposed to the weakening effect that has been reported in other 2D materials so far. PMID:26984768

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.

trans-Bis[4-amino-3,5-bis­(2-pyrid­yl)-4H-1,2,4-triazole-κN 3]diaqua­cobalt(II) bis­(3-carb­oxy-5-nitro­benzoate)

PubMed Central

Wang, Xi; Shao, Chun-Fu; Li, Cheng-Peng

2011-01-01

The title complex, [Co(C12H10N6)2(H2O)2](C8H4NO6)2, is composed of a mononuclear cobalt(II) cation and two 3-carb­oxy-5-nitro­benzoate anions for charge balance. In the cation, the CoII atom is six-coordinated in a distorted octa­hedral geometry. It bonds to two O atoms of two water mol­ecules, and two pairs of N atoms from two 4-amino-3,5-bis­(2-pyrid­yl)-4H-1,2,4-triazole mol­ecules, which behave as bidentate chelating ligands. There are intra­molecular N—H⋯N hydrogen bonds in the cation. In the crystal, there are a number of inter­molecular N—H⋯O and O—H⋯O hydrogen bonds, as well as inter­molecular π–π stacking inter­actions [centroid–centroid distances = 3.657 (2) and 3.847 (2) Å], that link the mol­ecules into two-dimensional networks lying parallel to the ab plane. The presence of C—H⋯O inter­actions leads to the formation of a three-dimensional network. PMID:22058688

Atomic-Layer-Confined Doping for Atomic-Level Insights into Visible-Light Water Splitting.

PubMed

Lei, Fengcai; Zhang, Lei; Sun, Yongfu; Liang, Liang; Liu, Katong; Xu, Jiaqi; Zhang, Qun; Pan, Bicai; Luo, Yi; Xie, Yi

2015-08-03

A model of doping confined in atomic layers is proposed for atomic-level insights into the effect of doping on photocatalysis. Co doping confined in three atomic layers of In2S3 was implemented with a lamellar hybrid intermediate strategy. Density functional calculations reveal that the introduction of Co ions brings about several new energy levels and increased density of states at the conduction band minimum, leading to sharply increased visible-light absorption and three times higher carrier concentration. Ultrafast transient absorption spectroscopy reveals that the electron transfer time of about 1.6 ps from the valence band to newly formed localized states is due to Co doping. The 25-fold increase in average recovery lifetime is believed to be responsible for the increased of electron-hole separation. The synthesized Co-doped In2S3 (three atomic layers) yield a photocurrent of 1.17 mA cm(-2) at 1.5 V vs. RHE, nearly 10 and 17 times higher than that of the perfect In2S3 (three atomic layers) and the bulk counterpart, respectively. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

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.

Adsorption, hydrogenation and dehydrogenation of C2H on a CoCu bimetallic layer

NASA Astrophysics Data System (ADS)

Wu, Donghai; Yuan, Jinyun; Yang, Baocheng; Chen, Houyang

2018-05-01

In this paper, adsorption, hydrogenation and dehydrogenation of C2H on a single atomic layer of bimetallic CoCu were investigated using first-principles calculations. The CoCu bimetallic layer is formed by Cu replacement of partial Co atoms on the top layer of a Co(111) surface. Our adsorption and reaction results showed those sites, which have stronger adsorption energy of C2H, possess higher reactivity. The bimetallic layer possesses higher reactivity than either of the pure monometallic layer. A mechanism of higher reactivity of the bimetallic layer is proposed and identified, i.e. in the bimetallic catalyst, the catalytic performance of one component is promoted by the second component, and in our work, the catalytic performance of Co atoms in the bimetallic layer are improved by introducing Cu atoms, lowing the activation barrier of the reaction of C2H. The bimetallic layer could tune adsorption and reaction of C2H by modulating the ratio of Co and Cu. Results of adsorption energies and adsorption configurations reveal that C2H prefers to be adsorbed in parallel on both the pure Co metallic and CoCu bimetallic layers, and Co atoms in subsurface which support the metallic or bimetallic layer have little effect on C2H adsorption. For hydrogenation reactions, the products greatly depend on the concentration and initial positions of hydrogen atoms, and the C2H hydrogenation forming acetylene is more favorable than forming vinylidene in both thermodynamics and kinetics. This study would provide fundamental guidance for hydrocarbon reactions on Co-based and/or Cu-based bimetallic surface chemistry and for development of new bimetallic catalysts.

Al2 O3 Underlayer Prepared by Atomic Layer Deposition for Efficient Perovskite Solar Cells.

PubMed

Zhang, Jinbao; Hultqvist, Adam; Zhang, Tian; Jiang, Liangcong; Ruan, Changqing; Yang, Li; Cheng, Yibing; Edoff, Marika; Johansson, Erik M J

2017-10-09

Perovskite solar cells, as an emergent technology for solar energy conversion, have attracted much attention in the solar cell community by demonstrating impressive enhancement in power conversion efficiencies. However, the high temperature and manually processed TiO 2 underlayer prepared by spray pyrolysis significantly limit the large-scale application and device reproducibility of perovskite solar cells. In this study, lowtemperature atomic layer deposition (ALD) is used to prepare a compact Al 2 O 3 underlayer for perovskite solar cells. The thickness of the Al 2 O 3 layer can be controlled well by adjusting the deposition cycles during the ALD process. An optimal Al 2 O 3 layer effectively blocks electron recombination at the perovskite/fluorine-doped tin oxide interface and sufficiently transports electrons through tunneling. Perovskite solar cells fabricated with an Al 2 O 3 layer demonstrated a highest efficiency of 16.2 % for the sample with 50 ALD cycles (ca. 5 nm), which is a significant improvement over underlayer-free PSCs, which have a maximum efficiency of 11.0 %. Detailed characterization confirms that the thickness of the Al 2 O 3 underlayer significantly influences the charge transfer resistance and electron recombination processes in the devices. Furthermore, this work shows the feasibility of using a high band-gap semiconductor such as Al 2 O 3 as the underlayer in perovskite solar cells and opens up pathways to use ALD Al 2 O 3 underlayers for flexible solar cells. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Sci-Sat AM: Radiation Dosimetry and Practical Therapy Solutions - 01: Optimization of an organic field effect transistor for radiation dosimetry measurements

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

Syme, Alasdair

2016-08-15

Purpose: To use Monte Carlo simulations to optimize the design of an organic field effect transistor (OFET) to maximize water-equivalence across the diagnostic and therapeutic photon energy ranges. Methods: DOSXYZnrc was used to simulate transport of mono-energetic photon beams through OFETs. Dose was scored in the dielectric region of devices and used for evaluating the response of the device relative to water. Two designs were considered: 1. a bottom-gate device on a substrate of polyethylene terephthalate (PET) with an aluminum gate, a dielectric layer of either PMMA or CYTOP (a fluorocarbon) and an organic semiconductor (pentacene). 2. a symmetric bilayermore » design was employed in which two polymer layers (PET and CYTOP) were deposited both below the gate and above the semiconductor to improve water-equivalence and reduce directional dependence. The relative thickness of the layers was optimized to maximize water-equivalence. Results: Without the bilayer, water-equivalence was diminished relative to OFETs with the symmetric bilayer at low photon energies (below 80 keV). The bilayer’s composition was designed to have one layer with an effective atomic number larger than that of water and the other with an effective atomic number lower than that of water. For the particular materials used in this study, a PET layer 0.1mm thick coupled with a CYTOP layer of 900 nm provided a device with a water-equivalence within 3% between 20 keV and 5 MeV. Conclusions: organic electronic devices hold tremendous potential as water-equivalent dosimeters that could be used in a wide range of applications without recalibration.« less

Multiple delta doping of single crystal cubic boron nitride films heteroepitaxially grown on (001)diamonds

NASA Astrophysics Data System (ADS)

Yin, H.; Ziemann, P.

2014-06-01

Phase pure cubic boron nitride (c-BN) films have been epitaxially grown on (001) diamond substrates at 900 °C. The n-type doping of c-BN epitaxial films relies on the sequential growth of nominally undoped (p-) and Si doped (n-) layers with well-controlled thickness (down to several nanometer range) in the concept of multiple delta doping. The existence of nominally undoped c-BN overgrowth separates the Si doped layers, preventing Si dopant segregation that was observed for continuously doped epitaxial c-BN films. This strategy allows doping of c-BN films can be scaled up to multiple numbers of doped layers through atomic level control of the interface in the future electronic devices. Enhanced electronic transport properties with higher hall mobility (102 cm2/V s) have been demonstrated at room temperature as compared to the normally continuously Si doped c-BN films.

Surface electrical properties of stainless steel fibres: An AFM-based study

NASA Astrophysics Data System (ADS)

Yin, Jun; D'Haese, Cécile; Nysten, Bernard

2015-03-01

Atomic force microscopy (AFM) electrical modes were used to study the surface electrical properties of stainless steel fibres. The surface electrical conductivity was studied by current sensing AFM and I-V spectroscopy. Kelvin probe force microscopy was used to measure the surface contact potential. The oxide film, known as passivation layer, covering the fibre surface gives rise to the observation of an apparently semiconducting behaviour. The passivation layer generally exhibits a p-type semiconducting behaviour, which is attributed to the predominant formation of chromium oxide on the surface of the stainless steel fibres. At the nanoscale, different behaviours are observed from points to points, which may be attributed to local variations of the chemical composition and/or thickness of the passivation layer. I-V curves are well fitted with an electron tunnelling model, indicating that electron tunnelling may be the predominant mechanism for electron transport.

Designing high-performance layered thermoelectric materials through orbital engineering

PubMed Central

Zhang, Jiawei; Song, Lirong; Madsen, Georg K. H.; Fischer, Karl F. F.; Zhang, Wenqing; Shi, Xun; Iversen, Bo B.

2016-01-01

Thermoelectric technology, which possesses potential application in recycling industrial waste heat as energy, calls for novel high-performance materials. The systematic exploration of novel thermoelectric materials with excellent electronic transport properties is severely hindered by limited insight into the underlying bonding orbitals of atomic structures. Here we propose a simple yet successful strategy to discover and design high-performance layered thermoelectric materials through minimizing the crystal field splitting energy of orbitals to realize high orbital degeneracy. The approach naturally leads to design maps for optimizing the thermoelectric power factor through forming solid solutions and biaxial strain. Using this approach, we predict a series of potential thermoelectric candidates from layered CaAl2Si2-type Zintl compounds. Several of them contain nontoxic, low-cost and earth-abundant elements. Moreover, the approach can be extended to several other non-cubic materials, thereby substantially accelerating the screening and design of new thermoelectric materials. PMID:26948043

Covalent organic nanosheets for effective charge transport layers in planar-type perovskite solar cells.

PubMed

Park, Soyun; Kim, Min-Sung; Jang, Woongsik; Park, Jin Kuen; Wang, Dong Hwan

2018-03-08

Herein, solvent-treated bandgap-tunable covalent organic nanosheets (CONs) were prepared via the Stille cross-coupling reaction. These materials are considered useful as interlayers in photovoltaic devices upon the alignment of energy levels between other components. Among various types of solar cells, according to the organic-interlayer study, inverted planar perovskite solar cells (PSCs) are mostly demanded to effectively transport and collect charge carriers due to their high performance. At first, the C-V analysis proved the energy levels of the frontier orbitals for CON-10 and CON-16 nanosheets; this verified the suitability of these nanosheets as hole transport layers (HTLs) with the PEDOT:PSS upon casting both films from DMSO. It became evident, however, that the hole transport property of the PEDOT:PSS on the CON-16 layer was unfavorable with the increasing UPS-proven hole injection barrier. In addition, both CONs induced a rough surface morphology; however, CON-10 showed a relatively smooth surface as compared to CON-16 based on the Scanning electron microscopy (SEM) and Atomic force microscopy (AFM) profiles; furthermore, their surface properties influenced both the PEDOT:PSS layers and the perovskite layers. Especially, the XRD profiles presented an enhanced crystallinity of the perovskite layers with CON-10. All these aspects indicate that CON-10 is a more effective HTL material, and several versions of perovskite solar cells (PSCs) have been fabricated with/without CON-10 and CON-16 together with the PEDOT:PSS to determine the more-HTL-suitable CON. As a result, the power conversion efficiencies (PCEs) of the optimized devices with CON-10 exhibited a value of 10.2%, which represented a 1% increase over those of the reference devices without the CONs and was 4% higher than that of the CON-16 devices. Moreover, the devices with CON-10 were further optimized with TiO x using Al electrodes, leading to a PCE increase of these devices that became slightly higher than the PCEs of the device with CON-10 and without TiO x . This tendency was supported by photoluminescence (PL) spectroscopy, photocurrent density (J ph ), and space-charge-limited current (SCLC) mobility results.

Structure and function of photosystem I–[FeFe] hydrogenase protein fusions: An all-atom molecular dynamics study

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

Harris, Bradley J.; Cheng, Xiaolin; Frymier, Paul

2015-12-15

All-atom molecular dynamics (MD) simulation was used to study the solution dynamics and protein protein interactions of protein fusions of photosystem I (PSI) from Thermosynechococcus elongatus and an [FeFe]-hydrogenase (FeFe H 2ase) from Clostridium pasteurianum, a unique complex capable of photocatalytic hydrogen production. This study involved fusions of these two proteins via dithiol linkers of different length including decanedithiol, octanedithiol, and hexanedithiol, for which experimental data had previously been obtained. Evaluation of root-mean-squared deviations (RMSDs) relative to the respective crystal structures of PSI and the FeFe H 2ase shows that these fusion complexes approach stable equilibrium conformations during the MDmore » simulations. Investigating protein mobility via root-mean-squared fluctuations (RMSFs) reveals that tethering via the shortest hexanedithiol linker results in increased atomic fluctuations of both PSI and the hydrogenase in these fusion complexes. Furthermore, evaluation of the inter- and intraprotein electron transfer distances in these fusion complexes indicates that the structural changes in the FeFe H 2ase arising from ligation to PSI via the shortest hexanedithiol linker may hinder electron transport in the hydrogenase, thus providing a molecular level explanation for the observation that the medium-length octanedithiol linker gives the highest hydrogen production rate.« less

On the dynamics of the flow in the vicinity of micro-scale coatings composed by organized elements

NASA Astrophysics Data System (ADS)

Doosttalab, Ali; Bocanegra Evans, Humberto; Gorumlu, Serdar; Aksak, Burak; Chamorro, Leonardo P.; Castillo, Luciano

2017-11-01

A set of high-resolution PIV experiments were carried out in a refractive index-matched facility under zero pressure gradient turbulent boundary layer to investigate the flow dynamics around two customized coatings composed of uniformly distributed fibers of different geometry. The two type of fibers shared a cylindrical shape and height y+ < 1 however, one of those had diverging tip similar to that of a shark skin. Results evidence an inter-layer acting between the viscous-dominated flow within the pillars canopy (where Re 1) and the inertia dominated flow in the boundary layer. Using averaged 2D N-S equations, it is possible to show that the inter-layer wall shear stress is τoiw+ = [∂U+/∂y+ - < uv+ > ] - [Pw+h+(y+/h+ - 1) + ] , with first term in the RHS representing the wall shear stress and the second term indicating the inter-layer form drag. A wall-normal Reynolds stress exist which depends on the pressure difference across the boundary layer and at the wall, = +( - < P >) / ρ . This reveals a basic mechanism where the flow is modulated by unsteady blowing and suction at the interface.

Methods of producing armor systems, and armor systems produced using such methods

DOEpatents

Chu, Henry S; Lillo, Thomas M; McHugh, Kevin M

2013-02-19

An armor system and method involves providing a core material and a stream of atomized coating material that comprises a liquid fraction and a solid fraction. An initial layer is deposited on the core material by positioning the core material in the stream of atomized coating material wherein the solid fraction of the stream of atomized coating material is less than the liquid fraction of the stream of atomized coating material on a weight basis. An outer layer is then deposited on the initial layer by positioning the core material in the stream of atomized coating material wherein the solid fraction of the stream of atomized coating material is greater than the liquid fraction of the stream of atomized coating material on a weight basis.

Weld formation during material extrusion additive manufacturing.

PubMed

Seppala, Jonathan E; Hoon Han, Seung; Hillgartner, Kaitlyn E; Davis, Chelsea S; Migler, Kalman B

2017-10-04

Material extrusion (ME) is a layer-by-layer additive manufacturing process that is now used in personal and commercial production where prototyping and customization are required. However, parts produced from ME frequently exhibit poor mechanical performance relative to those from traditional means; moreover, fundamental knowledge of the factors leading to development of inter-layer strength in this highly non-isothermal process is limited. In this work, we seek to understand the development of inter-layer weld strength from the perspective of polymer interdiffusion under conditions of rapidly changing mobility. Our framework centers around three interrelated components: in situ thermal measurements (via infrared imaging), temperature dependent molecular processes (via rheology), and mechanical testing (via mode III fracture). We develop the concept of an equivalent isothermal weld time and test its relationship to fracture energy. For the printing conditions studied the equivalent isothermal weld time for T ref = 230 °C ranged from 0.1 ms to 100 ms. The results of these analysis provide a basis for optimizing inter-layer strength, the limitations of the ME process, and guide development of new materials.

14 CFR 25.1107 - Inter-coolers and after-coolers.

Code of Federal Regulations, 2011 CFR

2011-01-01

... AIRCRAFT AIRWORTHINESS STANDARDS: TRANSPORT CATEGORY AIRPLANES Powerplant Induction System § 25.1107 Inter-coolers and after-coolers. Each inter-cooler and after-cooler must be able to withstand any vibration...

14 CFR 25.1107 - Inter-coolers and after-coolers.

Code of Federal Regulations, 2014 CFR

2014-01-01

... AIRCRAFT AIRWORTHINESS STANDARDS: TRANSPORT CATEGORY AIRPLANES Powerplant Induction System § 25.1107 Inter-coolers and after-coolers. Each inter-cooler and after-cooler must be able to withstand any vibration...

14 CFR 29.1107 - Inter-coolers and after-coolers.

Code of Federal Regulations, 2013 CFR

2013-01-01

... AIRCRAFT AIRWORTHINESS STANDARDS: TRANSPORT CATEGORY ROTORCRAFT Powerplant Induction System § 29.1107 Inter-coolers and after-coolers. Each inter-cooler and after-cooler must be able to withstand the vibration...

14 CFR 25.1107 - Inter-coolers and after-coolers.

Code of Federal Regulations, 2013 CFR

2013-01-01

... AIRCRAFT AIRWORTHINESS STANDARDS: TRANSPORT CATEGORY AIRPLANES Powerplant Induction System § 25.1107 Inter-coolers and after-coolers. Each inter-cooler and after-cooler must be able to withstand any vibration...

14 CFR 29.1107 - Inter-coolers and after-coolers.

Code of Federal Regulations, 2012 CFR

2012-01-01

... AIRCRAFT AIRWORTHINESS STANDARDS: TRANSPORT CATEGORY ROTORCRAFT Powerplant Induction System § 29.1107 Inter-coolers and after-coolers. Each inter-cooler and after-cooler must be able to withstand the vibration...

14 CFR 25.1107 - Inter-coolers and after-coolers.

Code of Federal Regulations, 2012 CFR

2012-01-01

... AIRCRAFT AIRWORTHINESS STANDARDS: TRANSPORT CATEGORY AIRPLANES Powerplant Induction System § 25.1107 Inter-coolers and after-coolers. Each inter-cooler and after-cooler must be able to withstand any vibration...

14 CFR 29.1107 - Inter-coolers and after-coolers.

Code of Federal Regulations, 2014 CFR

2014-01-01

... AIRCRAFT AIRWORTHINESS STANDARDS: TRANSPORT CATEGORY ROTORCRAFT Powerplant Induction System § 29.1107 Inter-coolers and after-coolers. Each inter-cooler and after-cooler must be able to withstand the vibration...

14 CFR 29.1107 - Inter-coolers and after-coolers.

Code of Federal Regulations, 2010 CFR

2010-01-01

... AIRCRAFT AIRWORTHINESS STANDARDS: TRANSPORT CATEGORY ROTORCRAFT Powerplant Induction System § 29.1107 Inter-coolers and after-coolers. Each inter-cooler and after-cooler must be able to withstand the vibration...

14 CFR 29.1107 - Inter-coolers and after-coolers.

Code of Federal Regulations, 2011 CFR

2011-01-01

... AIRCRAFT AIRWORTHINESS STANDARDS: TRANSPORT CATEGORY ROTORCRAFT Powerplant Induction System § 29.1107 Inter-coolers and after-coolers. Each inter-cooler and after-cooler must be able to withstand the vibration...

Exchange bias and bistable magneto-resistance states in amorphous TbFeCo thin films

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

Li, Xiaopu, E-mail: xl6ba@virginia.edu; Ma, Chung T.; Poon, S. Joseph, E-mail: sjp9x@virginia.edu

2016-01-04

Amorphous TbFeCo thin films sputter deposited at room temperature on thermally oxidized Si substrate are found to exhibit strong perpendicular magnetic anisotropy. Atom probe tomography, scanning transmission electron microscopy, and energy dispersive X-ray spectroscopy mapping have revealed two nanoscale amorphous phases with different Tb atomic percentages distributed within the amorphous film. Exchange bias accompanied by bistable magneto-resistance states has been uncovered near room temperature by magnetization and magneto-transport measurements. The exchange anisotropy originates from the exchange interaction between the ferrimagnetic and ferromagnetic components corresponding to the two amorphous phases. This study provides a platform for exchange bias and magneto-resistance switchingmore » using single-layer amorphous ferrimagnetic thin films that require no epitaxial growth.« less

Properties of Surface-Modification Layer Generated by Atomic Hydrogen Annealing on Poly(ethylene naphthalate) Substrate

NASA Astrophysics Data System (ADS)

Heya, Akira; Matsuo, Naoto

2008-01-01

The surface of a poly(ethylene naphthalate) (PEN) substrate was modified by atomic hydrogen annealing (AHA). In this method, a PEN substrate was exposed to atomic hydrogen generated by cracking hydrogen molecules on heated tungsten wire. The properties of the surface-modification layer by AHA were evaluated by spectroscopic ellipsometry. It is found that the thickness of the modified layer was 5 nm and that the modification layer has a low refractive index compared with the PEN substrate. The modification layer relates to the reduction reaction of the PEN substrate by AHA.

Quantum interference between two phonon paths and reduced heat transport in diamond lattice with atomic-scale planar defects

NASA Astrophysics Data System (ADS)

Kosevich, Yu. A.; Strelnikov, I. A.

2018-02-01

Destructive quantum interference between the waves propagating through laterally inhomogeneous layer can result in their total reflection, which in turn reduces energy flux carried by these waves. We consider the systems of Ge atoms, which fully or partly, in the chequer-wise order, fill a crystal plane in diamond-like Si lattice. We have revealed that a single type of the atomic defects, which are placed in identical positions in different unit cells in the defect crystal plane, can result in double transmission antiresonances of phonon wave packets. This new effect we relate with the complex structure of the diamond-like unit cell, which comprises two atoms in different positions and results in two distinct vibration resonances in two interfering phonon paths. We also consider the propagation of phonon wave packets in the superlatticies made of the defect planes, half-filled in the chequer-wise order with Ge atoms. We have revealed relatively broad phonon stop bands with center frequencies at the transmission antiresonances. We elaborate the equivalent analytical quasi-1D lattice model of the two phonon paths through the complex planar defect in the diamond-like lattice and describe the reduction of phonon heat transfer through the atomic-scale planar defects.

Atomic-order thermal nitridation of group IV semiconductors for ultra-large-scale integration

NASA Astrophysics Data System (ADS)

Murota, Junichi; Le Thanh, Vinh

2015-03-01

One of the main requirements for ultra-large-scale integration (ULSI) is atomic-order control of process technology. Our concept of atomically controlled processing for group IV semiconductors is based on atomic-order surface reaction control in Si-based CVD epitaxial growth. On the atomic-order surface nitridation of a few nm-thick Ge/about 4 nm-thick Si0.5Ge0.5/Si(100) by NH3, it is found that N atoms diffuse through nm-order thick Ge layer into Si0.5Ge0.5/Si(100) substrate and form Si nitride, even at 500 °C. By subsequent H2 heat treatment, although N atomic amount in Ge layer is reduced drastically, the reduction of the Si nitride is slight. It is suggested that N diffusion in Ge layer is suppressed by the formation of Si nitride and that Ge/atomic-order N layer/Si1-xGex/Si (100) heterostructure is formed. These results demonstrate the capability of CVD technology for atomically controlled nitridation of group IV semiconductors for ultra-large-scale integration. Invited talk at the 7th International Workshop on Advanced Materials Science and Nanotechnology IWAMSN2014, 2-6 November, 2014, Ha Long, Vietnam.

Western Pacific Tropospheric Ozone and Potential Vorticity: Implications for Asian Pollution

NASA Technical Reports Server (NTRS)

Browell, Edward V.; Newell, Reginald E.; Davis, Douglas D.; Liu, Shaw C.

1997-01-01

Tropospheric ozone (03) cross sections measured with lidar from a DC-8 aircraft over the western Pacific correspond closely with potential vorticity (PV). Both are transported from the middle latitude stratosphere, although this is not the only source of 03, and both have sinks in the tropical boundary layer. 03 and PV are good indicators of photochemical and transport process interactions. In summer, some Asian pollution, raised by convection to the upper troposphere, passes southward into the tropics and to the Southern Hemisphere. In winter, subsidence keeps the pollution at low altitudes where it moves over the ocean towards the Inter-Tropical Convergence Zone (ITCZ), with photochemical destruction and secondary pollutant generation occurring en route. Convection raises this modified air to the upper troposphere, where some re may enter the stratosphere. Thus winter Asian pollution may at have a smaller direct influence on the global atmosphere than it would if injected at other longitudes and seasons.

A 2:1 co-crystal of 2-methyl-benzoic acid and N,N'-bis-(pyridin-4-ylmeth-yl)ethanedi-amide: crystal structure and Hirshfeld surface analysis.

PubMed

Syed, Sabrina; Jotani, Mukesh M; Halim, Siti Nadiah Abdul; Tiekink, Edward R T

2016-03-01

The asymmetric unit of the title 2:1 co-crystal, 2C8H8O2·C14H14N4O2, comprises an acid mol-ecule in a general position and half a di-amide mol-ecule, the latter being located about a centre of inversion. In the acid, the carb-oxy-lic acid group is twisted out of the plane of the benzene ring to which it is attached [dihedral angle = 28.51 (8)°] and the carbonyl O atom and methyl group lie approximately to the same side of the mol-ecule [hy-droxy-O-C-C-C(H) torsion angle = -27.92 (17)°]. In the di-amide, the central C4N2O2 core is almost planar (r.m.s. deviation = 0.031 Å), and the pyridyl rings are perpendicular, lying to either side of the central plane [central residue/pyridyl dihedral angle = 88.60 (5)°]. In the mol-ecular packing, three-mol-ecule aggregates are formed via hy-droxy-O-H⋯N(pyrid-yl) hydrogen bonds. These are connected into a supra-molecular layer parallel to (12[Formula: see text]) via amide-N-H⋯O(carbon-yl) hydrogen bonds, as well as methyl-ene-C-H⋯O(amide) inter-actions. Significant π-π inter-actions occur between benzene/benzene, pyrid-yl/benzene and pyrid-yl/pyridyl rings within and between layers to consolidate the three-dimensional packing.

Force and light tuning vertical tunneling current in the atomic layered MoS2.

PubMed

Li, Feng; Lu, Zhixing; Lan, Yann-Wen; Jiao, Liying; Xu, Minxuan; Zhu, Xiaoyang; Zhang, Xiankun; Wu, Hualin; Qi, Junjie

2018-07-06

In this work, the vertical electrical transport behavior of bilayer MoS 2 under the coupling of force and light was explored by the use of conductive atomic force microscopy. We found that the current-voltage behavior across the tip-MoS 2 -Pt junction is a tunneling current that can be well fitted by a Simmons approximation. The transport behavior is direct tunneling at low bias and Fowler-Nordheim tunneling at high bias, and the transition voltage and tunnel barrier height are extracted. The effect of force and light on the effective band gap of the junction is investigated. Furthermore, the source-drain current drops surprisingly when we continually increase the force, and the dropping point is altered by the provided light. This mechanism is responsible for the tuning of tunneling barrier height and width by force and light. These results provide a new way to design devices that take advantage of ultrathin two-dimensional materials. Ultrashort channel length electronic components that possess tunneling current are important for establishing high-efficiency electronic and optoelectronic systems.

Interactions of the periplasmic binding protein CeuE with Fe(III) n-LICAM4- siderophore analogues of varied linker length

NASA Astrophysics Data System (ADS)

Wilde, Ellis J.; Hughes, Adam; Blagova, Elena V.; Moroz, Olga V.; Thomas, Ross P.; Turkenburg, Johan P.; Raines, Daniel J.; Duhme-Klair, Anne-Kathrin; Wilson, Keith S.

2017-04-01

Bacteria use siderophores to mediate the transport of essential Fe(III) into the cell. In Campylobacter jejuni the periplasmic binding protein CeuE, an integral part of the Fe(III) transport system, has adapted to bind tetradentate siderophores using a His and a Tyr side chain to complete the Fe(III) coordination. A series of tetradentate siderophore mimics was synthesized in which the length of the linker between the two iron-binding catecholamide units was increased from four carbon atoms (4-LICAM4-) to five, six and eight (5-, 6-, 8-LICAM4-, respectively). Co-crystal structures with CeuE showed that the inter-planar angles between the iron-binding catecholamide units in the 5-, 6- and 8-LICAM4- structures are very similar (111°, 110° and 110°) and allow for an optimum fit into the binding pocket of CeuE, the inter-planar angle in the structure of 4-LICAM4- is significantly smaller (97°) due to restrictions imposed by the shorter linker. Accordingly, the protein-binding affinity was found to be slightly higher for 5- compared to 4-LICAM4- but decreases for 6- and 8-LICAM4-. The optimum linker length of five matches that present in natural siderophores such as enterobactin and azotochelin. Site-directed mutagenesis was used to investigate the relative importance of the Fe(III)-coordinating residues H227 and Y288.

Atomic Structures of Silicene Layers Grown on Ag(111): Scanning Tunneling Microscopy and Noncontact Atomic Force Microscopy Observations

PubMed Central

Resta, Andrea; Leoni, Thomas; Barth, Clemens; Ranguis, Alain; Becker, Conrad; Bruhn, Thomas; Vogt, Patrick; Le Lay, Guy

2013-01-01

Silicene, the considered equivalent of graphene for silicon, has been recently synthesized on Ag(111) surfaces. Following the tremendous success of graphene, silicene might further widen the horizon of two-dimensional materials with new allotropes artificially created. Due to stronger spin-orbit coupling, lower group symmetry and different chemistry compared to graphene, silicene presents many new interesting features. Here, we focus on very important aspects of silicene layers on Ag(111): First, we present scanning tunneling microscopy (STM) and non-contact Atomic Force Microscopy (nc-AFM) observations of the major structures of single layer and bi-layer silicene in epitaxy with Ag(111). For the (3 × 3) reconstructed first silicene layer nc-AFM represents the same lateral arrangement of silicene atoms as STM and therefore provides a timely experimental confirmation of the current picture of the atomic silicene structure. Furthermore, both nc-AFM and STM give a unifying interpretation of the second layer (√3 × √3)R ± 30° structure. Finally, we give support to the conjectured possible existence of less stable, ~2% stressed, (√7 × √7)R ± 19.1° rotated silicene domains in the first layer. PMID:23928998

Tuning electronic transport in epitaxial graphene-based van der Waals heterostructures

NASA Astrophysics Data System (ADS)

Lin, Yu-Chuan; Li, Jun; de La Barrera, Sergio C.; Eichfeld, Sarah M.; Nie, Yifan; Addou, Rafik; Mende, Patrick C.; Wallace, Robert M.; Cho, Kyeongjae; Feenstra, Randall M.; Robinson, Joshua A.

2016-04-01

Two-dimensional tungsten diselenide (WSe2) has been used as a component in atomically thin photovoltaic devices, field effect transistors, and tunneling diodes in tandem with graphene. In some applications it is necessary to achieve efficient charge transport across the interface of layered WSe2-graphene, a semiconductor to semimetal junction with a van der Waals (vdW) gap. In such cases, band alignment engineering is required to ensure a low-resistance, ohmic contact. In this work, we investigate the impact of graphene electronic properties on the transport at the WSe2-graphene interface. Electrical transport measurements reveal a lower resistance between WSe2 and fully hydrogenated epitaxial graphene (EGFH) compared to WSe2 grown on partially hydrogenated epitaxial graphene (EGPH). Using low-energy electron microscopy and reflectivity on these samples, we extract the work function difference between the WSe2 and graphene and employ a charge transfer model to determine the WSe2 carrier density in both cases. The results indicate that WSe2-EGFH displays ohmic behavior at small biases due to a large hole density in the WSe2, whereas WSe2-EGPH forms a Schottky barrier junction.Two-dimensional tungsten diselenide (WSe2) has been used as a component in atomically thin photovoltaic devices, field effect transistors, and tunneling diodes in tandem with graphene. In some applications it is necessary to achieve efficient charge transport across the interface of layered WSe2-graphene, a semiconductor to semimetal junction with a van der Waals (vdW) gap. In such cases, band alignment engineering is required to ensure a low-resistance, ohmic contact. In this work, we investigate the impact of graphene electronic properties on the transport at the WSe2-graphene interface. Electrical transport measurements reveal a lower resistance between WSe2 and fully hydrogenated epitaxial graphene (EGFH) compared to WSe2 grown on partially hydrogenated epitaxial graphene (EGPH). Using low-energy electron microscopy and reflectivity on these samples, we extract the work function difference between the WSe2 and graphene and employ a charge transfer model to determine the WSe2 carrier density in both cases. The results indicate that WSe2-EGFH displays ohmic behavior at small biases due to a large hole density in the WSe2, whereas WSe2-EGPH forms a Schottky barrier junction. Electronic supplementary information (ESI) available. See DOI: 10.1039/c6nr01902a

Ultrafast Interlayer Electron Transfer in Incommensurate Transition Metal Dichalcogenide Homobilayers.

PubMed

Li, Yuanyuan; Cui, Qiannan; Ceballos, Frank; Lane, Samuel D; Qi, Zeming; Zhao, Hui

2017-11-08

Two-dimensional materials, such as graphene, transition metal dichalcogenides, and phosphorene, can be used to construct van der Waals multilayer structures. This approach has shown potentials to produce new materials that combine novel properties of the participating individual layers. One key requirement for effectively harnessing emergent properties of these materials is electronic connection of the involved atomic layers through efficient interlayer charge or energy transfer. Recently, ultrafast charge transfer on a time scale shorter than 100 fs has been observed in several van der Waals bilayer heterostructures formed by two different materials. However, information on the transfer between two atomic layers of the same type is rare. Because these homobilayers are essential elements in constructing multilayer structures with desired optoelectronic properties, efficient interlayer transfer is highly desired. Here we show that electron transfer between two monolayers of MoSe 2 occurs on a picosecond time scale. Even faster transfer was observed in homobilayers of WS 2 and WSe 2 . The samples were fabricated by manually stacking two exfoliated monolayer flakes. By adding a graphene layer as a fast carrier recombination channel for one of the two monolayers, the transfer of the photoexcited carriers from the populated to the drained monolayers was time-resolved by femtosecond transient absorption measurements. The observed efficient interlayer carrier transfer indicates that such homobilayers can be used in van der Waals multilayers to enhance their optical absorption without significantly compromising the interlayer transport performance. Our results also provide valuable information for understanding interlayer charge transfer in heterostructures.

Atomic layer deposition of TiO2 on nitrogen-doped carbon nanofibers supported Ru nanoparticles for flexible Li-O2 battery: A combined DFT and experimental study

NASA Astrophysics Data System (ADS)

Yang, Jingbo; Mi, Hongwei; Luo, Shan; Li, Yongliang; Zhang, Peixin; Deng, Libo; Sun, Lingna; Ren, Xiangzhong

2017-11-01

Flexible Li-O2 batteries have attracted worldwide research interests and been considered to be potential alternatives for the next-generation flexible devices. Nitrogen-doped carbon nanofibers (N-CNFs) prepared by electrospinning are used as flexible substrate and an amorphous TiO2 layer is coated by atomic layer deposition (ALD) and then decorated with Ru nanoparticles. The Ru/N-CNFs@TiO2 composite is directly used as a free-standing electrode for Li-O2 batteries and the electrode delivers a high specific capacity, improved round-trip efficiency and good cycling ability. The superior electrochemical performance can be attributed to the amorphous TiO2 protecting layer and superior catalytic activity of Ru nanoparticles. Based on density functional theory (DFT) calculations from first principles, the carbon electrode after coating with TiO2 is more stable during discharge/charge process. The analysis of Li2O2 on three different interfaces (Li2O2/N-CNFs, Li2O2/TiO2, and Li2O2/Ru) indicates that the electron transport capacity was higher on Ru and TiO2 compared with N-CNFs, therefore, Li2O2 could be formed and decomposed more easily on the Ru/N-CNFs@TiO2 cathode. This work paves a way to develop the free-standing cathode materials for the future development of high-performance flexible energy storage systems.

Crystal structure across the β to α phase transition in thermoelectric Cu 2–xSe

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

Eikeland, Espen; Blichfeld, Anders B.; Borup, Kasper A.

Here, the crystal structure uniquely imparts the specific properties of a material, and thus provides the starting point for any quantitative understanding of thermoelectric properties. Cu 2–xSe is an intensely studied high performing, non-toxic and cheap thermoelectric material, and here for the first time, the average structure of β-Cu 2–xSe is reported based on analysis of multi-temperature single-crystal X-ray diffraction data. It consists of Se–Cu layers with additional copper between every alternate layer. The structural changes during the peculiar zT enhancing phase transition mainly consist of changes in the inter-layer distance coupled with subtle Cu migration. Just prior to themore » transition the structure exhibits strong negative thermal expansion due to the reordering of Cu atoms, when approached from low temperatures. The phase transition is fully reversible and group–subgroup symmetry relations are derived that relate the low-temperature β-phase to the high-temperature α-phase. Weak superstructure reflections are observed and a possible Cu ordering is proposed. The structural rearrangement may have a significant impact on the band structure and the Cu rearrangement may also be linked to an entropy increase. Both factors potentially contribute to the extraordinary zT enhancement across the phase transition.« less

Crystal structure across the β to α phase transition in thermoelectric Cu 2–xSe

DOE PAGES

Eikeland, Espen; Blichfeld, Anders B.; Borup, Kasper A.; ...

2017-06-13

Here, the crystal structure uniquely imparts the specific properties of a material, and thus provides the starting point for any quantitative understanding of thermoelectric properties. Cu 2–xSe is an intensely studied high performing, non-toxic and cheap thermoelectric material, and here for the first time, the average structure of β-Cu 2–xSe is reported based on analysis of multi-temperature single-crystal X-ray diffraction data. It consists of Se–Cu layers with additional copper between every alternate layer. The structural changes during the peculiar zT enhancing phase transition mainly consist of changes in the inter-layer distance coupled with subtle Cu migration. Just prior to themore » transition the structure exhibits strong negative thermal expansion due to the reordering of Cu atoms, when approached from low temperatures. The phase transition is fully reversible and group–subgroup symmetry relations are derived that relate the low-temperature β-phase to the high-temperature α-phase. Weak superstructure reflections are observed and a possible Cu ordering is proposed. The structural rearrangement may have a significant impact on the band structure and the Cu rearrangement may also be linked to an entropy increase. Both factors potentially contribute to the extraordinary zT enhancement across the phase transition.« less

(5-Methyl­pyrazine-2-carboxyl­ato-κ2 N 1,O)bis­[2-(4-methyl­pyridin-2-yl-κN)-3,5-bis­(tri­fluoro­meth­yl)phenyl-κC 1]iridium(III) chloro­form hemisolvate

PubMed Central

Kim, Young-Inn; Song, Young-Kwang; Kang, Sung Kwon

2014-01-01

In the title complex, [Ir(C14H8F6N)2(C6H5N2O2)]·0.5CHCl3, the IrIII atom adopts a distorted octa­hedral geometry, being coordinated by three N atoms (arranged meridionally), two C atoms and one O atom of three bidentate ligands. The complex mol­ecules pack with no specific inter­molecular inter­actions between them. The SQUEEZE procedure in PLATON [Spek (2009 ▶). Acta Cryst. D65, 148–155] was used to model a disordered chloro­form solvent mol­ecule; the calculated unit-cell data allow for the presence of half of this mol­ecule in the asymmetric unit. PMID:24764808

Martian neutron leakage spectra

NASA Astrophysics Data System (ADS)

Drake, D. M.; Feldman, W. C.; Jakosky, B. M.

1988-06-01

A high-energy nucleon-meson transport code is used to calculate energy spectra of Martian leakage neutrons. Four calculations are used to simulate a uniform surface layer containing various amounts of water, different burial depths of a 50 percent water layer underneath a 1 percent water layer, changing atmospheric pressure, and a thick carbon dioxide ice sheet overlying a "dirty" water ice sheet. Calculated spectra at energies less than about 1000 eV were fitted by a superposition of thermal and epithermal functions having four free parameters, two of which (thermal and epithermal amplitudes) were found to vary systematically and to specify uniquely the configuration in each of the series. Parameter variations depend on the composition of the assumed surface layers through the average atomic mass and the macroscopic scattering and absorption cross sections. It is concluded that measurements of leakage neutron spectra should allow determination of the hydrogen content of surface layers buried to depths up to about 100 g/sq. cm and determination of the thickness of a polar dry ice cap up to a thickness of about 250 g/sq. cm.

Constructing oxide interfaces and heterostructures by atomic layer-by-layer laser molecular beam epitaxy

NASA Astrophysics Data System (ADS)

Lei, Qingyu; Golalikhani, Maryam; Davidson, Bruce A.; Liu, Guozhen; Schlom, Darrell G.; Qiao, Qiao; Zhu, Yimei; Chandrasena, Ravini U.; Yang, Weibing; Gray, Alexander X.; Arenholz, Elke; Farrar, Andrew K.; Tenne, Dmitri A.; Hu, Minhui; Guo, Jiandong; Singh, Rakesh K.; Xi, Xiaoxing

2017-12-01

Advancements in nanoscale engineering of oxide interfaces and heterostructures have led to discoveries of emergent phenomena and new artificial materials. Combining the strengths of reactive molecular-beam epitaxy and pulsed-laser deposition, we show here, with examples of Sr1+xTi1-xO3+δ, Ruddlesden-Popper phase Lan+1NinO3n+1 (n = 4), and LaAl1+yO3(1+0.5y)/SrTiO3 interfaces, that atomic layer-by-layer laser molecular-beam epitaxy significantly advances the state of the art in constructing oxide materials with atomic layer precision and control over stoichiometry. With atomic layer-by-layer laser molecular-beam epitaxy we have produced conducting LaAlO3/SrTiO3 interfaces at high oxygen pressures that show no evidence of oxygen vacancies, a capability not accessible by existing techniques. The carrier density of the interfacial two-dimensional electron gas thus obtained agrees quantitatively with the electronic reconstruction mechanism.

Effect of incorporation of silver nanoparticles in PEDOT:PSS layer on performance of organic solar cell

NASA Astrophysics Data System (ADS)

Singh, Joginder; Nirwal, Varun Singh; Bhatnagar, P. K.; Peta, Koteswara Rao

2018-05-01

Solution processable organic solar cells have attracted significant interest in scientific community due to their easy processability, flexibility and eco friendly fabrication. In these organic solar cells structure, PEDOT:PSS layer has major importance as it used as hole transporting layer. In the present work, we have analyzed the effect of incorporation of silver nanoparticles (AgNPs) in PEDOT:PSS layer for P3HT:PCBM based organic solar cells. The presence of Ag nanoparticles in PEDOT:PSS film is confirmed by atomic force microscopy (AFM) images. It has been observed that PEDOT:PSS layer with AgNPs has ˜5.4% more transmittance than PEDOT:PSS layer in most of the visible region, which helps in reaching more light on active layer. Finally, solar cell with structure ITO/PEDOT:PSS:AgNPs/Al is fabricated and J-V characteristics are plotted under illumination. It is observed that there is a significant (˜10%) enhancement in short circuit current and slight increment in open circuit voltage with addition of AgNPs in PEDOT:PSS layer. The calculated value of power conversion efficiency (PCE) of fabricated device without AgNPs in PEDOT:PSS was 1.67%, which increased to 2.02% after addition of AgNPs in PEDOT:PSS layer.

Lateral amorphous selenium metal-insulator-semiconductor-insulator-metal photodetectors using ultrathin dielectric blocking layers for dark current suppression

NASA Astrophysics Data System (ADS)

Chang, Cheng-Yi; Pan, Fu-Ming; Lin, Jian-Siang; Yu, Tung-Yuan; Li, Yi-Ming; Chen, Chieh-Yang

2016-12-01

We fabricated amorphous selenium (a-Se) photodetectors with a lateral metal-insulator-semiconductor-insulator-metal (MISIM) device structure. Thermal aluminum oxide, plasma-enhanced chemical vapor deposited silicon nitride, and thermal atomic layer deposited (ALD) aluminum oxide and hafnium oxide (ALD-HfO2) were used as the electron and hole blocking layers of the MISIM photodetectors for dark current suppression. A reduction in the dark current by three orders of magnitude can be achieved at electric fields between 10 and 30 V/μm. The effective dark current suppression is primarily ascribed to electric field lowering in the dielectric layers as a result of charge trapping in deep levels. Photogenerated carriers in the a-Se layer can be transported across the blocking layers to the Al electrodes via Fowler-Nordheim tunneling because a high electric field develops in the ultrathin dielectric layers under illumination. Since the a-Se MISIM photodetectors have a very low dark current without significant degradation in the photoresponse, the signal contrast is greatly improved. The MISIM photodetector with the ALD-HfO2 blocking layer has an optimal signal contrast more than 500 times the contrast of the photodetector without a blocking layer at 15 V/μm.

Charge transport in vertically aligned, self-assembled peptide nanotube junctions.

PubMed

Mizrahi, Mordechay; Zakrassov, Alexander; Lerner-Yardeni, Jenny; Ashkenasy, Nurit

2012-01-21

The self-assembly propensity of peptides has been extensively utilized in recent years for the formation of supramolecular nanostructures. In particular, the self-assembly of peptides into fibrils and nanotubes makes them promising building blocks for electronic and electro-optic applications. However, the mechanisms of charge transfer in these wire-like structures, especially in ambient conditions, are not yet fully understood. We describe here a layer-by-layer deposition methodology of short self-assembled cyclic peptide nanotubes, which results in vertically oriented nanotubes on gold substrates. Using this novel deposition methodology, we have fabricated molecular junctions with a conductive atomic force microscopy tip as a second electrode. Studies of the junctions' current-voltage characteristics as a function of the nanotube length revealed an efficient charge transfer in these supramolecular structures, with a low current attenuation constant of 0.1 Å(-1), which indicate that electron transfer is dominated by hopping. Moreover, the threshold voltage to field-emission dominated transport was found to increase with peptide length in a manner that depends on the nature of the contact with the electrodes. The flexibility in the design of the peptide monomers and the ability to control their sequential order over the nanotube by means of the layer-by-layer assembly process, which is demonstrated in this work, can be used to engineer the electronic properties of self-assembled peptide nanotubes toward device applications.

(Carbonyl-1κC)bis-[2,3(η)-cyclo-penta-dien-yl][μ(3)-(S-methyl trithio-carbonato)methylidyne-1:2:3κC,S'':C:C](triphenyl-phosphine-1κP)(μ(3)-sulfido-1:2:3κS)dicobalt(II)iron(II) trifluoro-methane-sulfonate.

PubMed

Manning, Anthony R; McAdam, C John; Palmer, Anthony J; Simpson, Jim

2008-04-10

The asymmetric unit of the title compound, [FeCo(2)(C(5)H(5))(2)(C(3)H(3)S(3))S(C(18)H(15)P)(CO)]CF(3)SO(3), consists of a triangular irondicobalt cluster cation and a trifluoro-methane-sulfonate anion. In the cation, the FeCo(2) triangle is symmetrically capped on one face by an S atom and on the other by a C atom linked to a methyl trithio-carbonate residue that bridges the Fe-C bond. Each Co atom carries a cyclo-penta-dienyl ligand while the Fe atom coordinates to one carbonyl and one triphenyl-phosphine ligand. In the crystal structure, the cation is linked to the anion by a number of weak non-classical C-H⋯O and C-H⋯F hydrogen bonds and weak S⋯O (3.317 Å) and S⋯F (3.198 Å) inter-actions. The structure is further stabilized by additional inter-molecular C-H⋯O, C-H⋯F and O⋯O (2.942 Å) contacts, together with an unusual S⋯π(Cp) inter-action (S⋯centroid distance = 3.385 Å), generating an extended network.

What Is the Evidence for Inter-laminar Integration in a Prefrontal Cortical Minicolumn?

PubMed

Opris, Ioan; Chang, Stephano; Noga, Brian R

2017-01-01

The objective of this perspective article is to examine columnar inter-laminar integration during the executive control of behavior. The integration hypothesis posits that perceptual and behavioral signals are integrated within the prefrontal cortical inter-laminar microcircuits. Inter-laminar minicolumnar activity previously recorded from the dorsolateral prefrontal cortex (dlPFC) of nonhuman primates, trained in a visual delay match-to-sample (DMS) task, was re-assessed from an integrative perspective. Biomorphic multielectrode arrays (MEAs) played a unique role in the in vivo recording of columnar cell firing in the dlPFC layers 2/3 and 5/6. Several integrative aspects stem from these experiments: 1. Functional integration of perceptual and behavioral signals across cortical layers during executive control. The integrative effect of dlPFC minicolumns was shown by: (i) increased correlated firing on correct vs. error trials; (ii) decreased correlated firing when the number of non-matching images increased; and (iii) similar spatial firing preference across cortical-striatal cells during spatial-trials, and less on object-trials. 2. Causal relations to integration of cognitive signals by the minicolumnar turbo-engines. The inter-laminar integration between the perceptual and executive circuits was facilitated by stimulating the infra-granular layers with firing patterns obtained from supra-granular layers that enhanced spatial preference of percent correct performance on spatial trials. 3. Integration across hierarchical levels of the brain. The integration of intention signals (visual spatial, direction) with movement preparation (timing, velocity) in striatum and with the motor command and posture in midbrain is also discussed. These findings provide evidence for inter-laminar integration of executive control signals within brain's prefrontal cortical microcircuits.

Dichloridobis(phenanthridine-κN)zinc(II).

PubMed

Khoshtarkib, Zeinab; Ebadi, Amin; Alizadeh, Robabeh; Ahmadi, Roya; Amani, Vahid

2009-06-06

In the mol-ecule of the title compound, [ZnCl(2)(C(13)H(9)N)(2)], the Zn(II) atom is four-coordinated in a distorted tetra-hedral configuration by two N atoms from two phenanthridine ligands and by two terminal Cl atoms. The dihedral angle between the planes of the phenanthridine ring systems is 69.92 (3)°. An intra-molecular C-H⋯Cl inter-action results in the formation of a planar five-membered ring, which is oriented at a dihedral angle of 8.32 (3)° with respect to the adjacent phenanthridine ring system. In the crystal structure, π-π contacts between the phenanthridine systems [centroid-centroid distances = 3.839 (2), 3.617 (1) and 3.682 (1) Å] may stabilize the structure. Two weak C-H⋯π inter-actions are also found.

Tris(1,10-phenanthroline-κ2 N,N′)iron(II) bis­(1,1-dicyano-2-eth­oxy-2-oxoethanide)

PubMed Central

Cai, Zhan-Mao; Zhan, Shu-Zhong

2012-01-01

The title compound, [Fe(C12H8N2)3](C6H5N2O2)2, consists of one [Fe(phen)3]2+ cation (phen = 1,10-phenanthroline) and two 1,1-dicyano-2-eth­oxy-2-oxoethanide anions. Five atoms of the anion are disordered over two positions [site occupancy = 0.521 (13) for the major component]. In the complex cation, the FeII atom is coordinated by six N atoms from three phen ligands in a distorted octa­hedral geometry. Two intra­molecular C—H⋯N hydrogen bonds occur in the complex cation. The crystal structure is mainly stabilized by Coulombic inter­actions. Weak intermolecular C—H⋯N inter­actions are also observed. PMID:22807778

Soil Biogeochemistry in the Ent DGVM

NASA Astrophysics Data System (ADS)

Kharecha, P. A.; Kiang, N. Y.; Aleinov, I.; Moorcroft, P.; Koster, R.

2007-12-01

As the global climate continues to warm in the 21st century, it will be vital to assess the degree of carbon cycle feedbacks from the terrestrial biosphere, particularly the soil. Global soil carbon stocks, which amount to approximately double the carbon stored in vegetation, could provide either positive or negative climate feedbacks, depending on a given ecosystem's response to warming. To predict changes in net terrestrial CO2 fluxes and belowground organic carbon storage, we have developed and evaluated a soil biogeochemistry submodel for the Ent dynamic global vegetation model currently being tested within the GISS GCM. It is a modified version of the soil submodel in the CASA biosphere model (Potter et al., Glob. Biogeoch. Cyc. 7, 1993). We have enhanced it to allow for explicit depth structure (2 soil layers, 0-30 cm and 30-100 cm), first-order inter-layer (vertical) soil organic carbon transport, and a variable-Q10 temperature dependence for soil microbial respiration. We have tested the soil model in numerous offline runs. To spin up the simulated carbon pools offline, we conducted multi-century runs using meteorological and ecological data from various FLUXNET field sites that represent 7 of the 8 GISS GCM plant functional types: tundra, grassland, shrubland, savanna, deciduous forest, evergreen needleleaf forest, and tropical rainforest (the eighth, cropland, will be dealt with in a separate study). We then compare the magnitudes of the simulated spun-up soil pools to soil carbon stock data from these field sites as well as the biome-aggregated data from Post et al. (Nature 317, 1985). Net ecosystem CO2 fluxes and soil respiration are also compared to site-specific measurements where available. Preliminary results suggest that simulated fluxes are reasonably close to measured values, but simulated carbon storage tends to be lower than the measurements. In addition to site-specific comparisons, we discuss the broader implications of our results, e.g., the effects of including explicit depth structure and inter-layer soil carbon transport on simulated soil respiration, carbon storage, and estimation of the global carbon budget.

Particle Methods for Simulating Atomic Radiation in Hypersonic Reentry Flows

NASA Astrophysics Data System (ADS)

Ozawa, T.; Wang, A.; Levin, D. A.; Modest, M.

2008-12-01

With a fast reentry speed, the Stardust vehicle generates a strong shock region ahead of its blunt body with a temperature above 60,000 K. These extreme Mach number flows are sufficiently energetic to initiate gas ionization processes and thermal and chemical ablation processes. The nonequilibrium gaseous radiation from the shock layer is so strong that it affects the flowfield macroparameter distributions. In this work, we present the first loosely coupled direct simulation Monte Carlo (DSMC) simulations with the particle-based photon Monte Carlo (p-PMC) method to simulate high-Mach number reentry flows in the near-continuum flow regime. To efficiently capture the highly nonequilibrium effects, emission and absorption cross section databases using the Nonequilibrium Air Radiation (NEQAIR) were generated, and atomic nitrogen and oxygen radiative transport was calculated by the p-PMC method. The radiation energy change calculated by the p-PMC method has been coupled in the DSMC calculations, and the atomic radiation was found to modify the flow field and heat flux at the wall.

Coupling of bias-induced crystallographic shear planes with charged domain walls in ferroelectric oxide thin films

DOE PAGES

Han, Myung-Geun; Garlow, Joseph A.; Bugnet, Matthieu; ...

2016-09-02

Polar discontinuity at interfaces plays deterministic roles in charge transport, magnetism, and even superconductivity of functional oxides. To date, most polar discontinuity problems have been explored in hetero-interfaces between two dissimilar materials. Here, we show that charged domain walls (CDWs) in epitaxial thin films of ferroelectric PbZr 0.2Ti 0.8O 3 are strongly coupled to polar interfaces through the formation of ½<101>{h0l} type crystallographic shear planes (CSPs). Using atomic resolution imaging and spectroscopy we illustrate that the CSPs consist of both conservative and nonconservative segments when coupled to the CDWs, where necessary compensating charges for stabilizing the CDWs are associated withmore » vacancies at the CSPs. Lasly, the CDW/CSP coupling yields an atomically narrow domain walls, consisting of a single atomic layer of oxygen. This study shows that the CDW/CSP coupling is a fascinating venue to develop emergent material properties.« less

Hybrid Surface Acoustic Wave- Electrohydrodynamic Atomization (SAW-EHDA) For the Development of Functional Thin Films

PubMed Central

Choi, Kyung Hyun; Kim, Hyun Bum; Ali, Kamran; Sajid, Memoon; Uddin Siddiqui, Ghayas; Chang, Dong Eui; Kim, Hyung Chan; Ko, Jeong Beom; Dang, Hyun Woo; Doh, Yang Hoi

2015-01-01

Conventional surface acoustic wave - electrostatic deposition (SAW-ED) technology is struggling to compete with other thin film fabrication technologies because of its limitation in atomizing high density solutions or solutions with strong inter-particle bonding that requires very high frequency (100 MHz) and power. In this study, a hybrid surface acoustic wave - electrohydrodynamic atomization (SAW-EHDA) system has been introduced to overcome this problem by integrating EHDA with SAW to achieve the deposition of different types of conductive inks at lower frequency (19.8 MHZ) and power. Three materials, Poly [2-methoxy-5-(2-ethylhexyloxy)-1, 4-phenylenevinylene] (MEH-PPV), Zinc Oxide (ZnO), and Poly(3, 4-ethylenedioxythiophene):Polystyrene Sulfonate (PEDOT:PSS) have been successfully deposited as thin films through the hybrid SAW-EHDA. The films showed good morphological, chemical, electrical, and optical characteristics. To further evaluate the characteristics of deposited films, a humidity sensor was fabricated with active layer of PEDOT:PSS deposited using the SAW-EHDA system. The response of sensor was outstanding and much better when compared to similar sensors fabricated using other manufacturing techniques. The results of the device and the films’ characteristics suggest that the hybrid SAW-EHDA technology has high potential to efficiently produce wide variety of thin films and thus predict its promising future in certain areas of printed electronics. PMID:26478189

Hybrid Surface Acoustic Wave- Electrohydrodynamic Atomization (SAW-EHDA) For the Development of Functional Thin Films

NASA Astrophysics Data System (ADS)

Choi, Kyung Hyun; Kim, Hyun Bum; Ali, Kamran; Sajid, Memoon; Uddin Siddiqui, Ghayas; Chang, Dong Eui; Kim, Hyung Chan; Ko, Jeong Beom; Dang, Hyun Woo; Doh, Yang Hoi

2015-10-01

Conventional surface acoustic wave - electrostatic deposition (SAW-ED) technology is struggling to compete with other thin film fabrication technologies because of its limitation in atomizing high density solutions or solutions with strong inter-particle bonding that requires very high frequency (100 MHz) and power. In this study, a hybrid surface acoustic wave - electrohydrodynamic atomization (SAW-EHDA) system has been introduced to overcome this problem by integrating EHDA with SAW to achieve the deposition of different types of conductive inks at lower frequency (19.8 MHZ) and power. Three materials, Poly [2-methoxy-5-(2-ethylhexyloxy)-1, 4-phenylenevinylene] (MEH-PPV), Zinc Oxide (ZnO), and Poly(3, 4-ethylenedioxythiophene):Polystyrene Sulfonate (PEDOT:PSS) have been successfully deposited as thin films through the hybrid SAW-EHDA. The films showed good morphological, chemical, electrical, and optical characteristics. To further evaluate the characteristics of deposited films, a humidity sensor was fabricated with active layer of PEDOT:PSS deposited using the SAW-EHDA system. The response of sensor was outstanding and much better when compared to similar sensors fabricated using other manufacturing techniques. The results of the device and the films’ characteristics suggest that the hybrid SAW-EHDA technology has high potential to efficiently produce wide variety of thin films and thus predict its promising future in certain areas of printed electronics.

Hybrid Surface Acoustic Wave-Electrohydrodynamic Atomization (SAW-EHDA) For the Development of Functional Thin Films.

PubMed

Choi, Kyung Hyun; Kim, Hyun Bum; Ali, Kamran; Sajid, Memoon; Uddin Siddiqui, Ghayas; Chang, Dong Eui; Kim, Hyung Chan; Ko, Jeong Beom; Dang, Hyun Woo; Doh, Yang Hoi

2015-10-19

Conventional surface acoustic wave - electrostatic deposition (SAW-ED) technology is struggling to compete with other thin film fabrication technologies because of its limitation in atomizing high density solutions or solutions with strong inter-particle bonding that requires very high frequency (100 MHz) and power. In this study, a hybrid surface acoustic wave - electrohydrodynamic atomization (SAW-EHDA) system has been introduced to overcome this problem by integrating EHDA with SAW to achieve the deposition of different types of conductive inks at lower frequency (19.8 MHZ) and power. Three materials, Poly [2-methoxy-5-(2-ethylhexyloxy)-1, 4-phenylenevinylene] (MEH-PPV), Zinc Oxide (ZnO), and Poly(3, 4-ethylenedioxythiophene):Polystyrene Sulfonate ( PSS) have been successfully deposited as thin films through the hybrid SAW-EHDA. The films showed good morphological, chemical, electrical, and optical characteristics. To further evaluate the characteristics of deposited films, a humidity sensor was fabricated with active layer of PSS deposited using the SAW-EHDA system. The response of sensor was outstanding and much better when compared to similar sensors fabricated using other manufacturing techniques. The results of the device and the films' characteristics suggest that the hybrid SAW-EHDA technology has high potential to efficiently produce wide variety of thin films and thus predict its promising future in certain areas of printed electronics.

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.

Transport and interaction of cosmetic product material within the ocular surface: beauty and the beastly symptoms of toxic tears.

PubMed

Malik, Adeela; Claoué, Charles

2012-12-01

Eye cosmetics such as mascara, eye shadow and eyeliner are used extensively to highlight the eyes, and are normally applied external to the ocular surface. Adverse reactions of cosmetics within the ocular surface include mild discomfort, eyelid dermatitis, pre-corneal tear film instability, and keratitis. These are attributed mainly to the preservative (benzalkonium chloride (BAC)) constituent of cosmetic product material (CPM). Transport of CPM from an external environment to any location on the ocular surface, essentially precedes the adverse interactions occurring at the location, and the control of these transport modes is therefore of clinical relevance. The inter-transport of CPM across the TF occurs due to both diffusion and drift processes. Diffusion of neutral species is driven by concentration gradients, and the drift of cationic BAC is influenced by the inherent electric field; determined by the distribution of the various ions secreted into the aqueous layer, and the negative glycocalyx charge at the mucin layer. In the presence of mucin deficiency, the corneal epithelium is exposed to invasion by both incident BAC and lipophilic species. The transport of cationic BAC across the TF may be controlled by regulating the secretion of various electrolytes at the lacrimal gland. This is of clinical significance in reducing corneal epithelial adverse effects. However, the risks of adverse effects at the corneal surface due to invasion by the lipophilic species remain. Patients with mucin deficiency, and especially those on eye ointment/drops medication, should be discouraged from using cosmetics in a way likely to contaminate the TF. Copyright © 2012 British Contact Lens Association. Published by Elsevier Ltd. All rights reserved.

Two-dimensional transition metal dichalcogenides as atomically thin semiconductors: opportunities and challenges.

PubMed

Duan, Xidong; Wang, Chen; Pan, Anlian; Yu, Ruqin; Duan, Xiangfeng

2015-12-21

The discovery of graphene has ignited intensive interest in two-dimensional layered materials (2DLMs). These 2DLMs represent a new class of nearly ideal 2D material systems for exploring fundamental chemistry and physics at the limit of single-atom thickness, and have the potential to open up totally new technological opportunities beyond the reach of existing materials. In general, there are a wide range of 2DLMs in which the atomic layers are weakly bonded together by van der Waals interactions and can be isolated into single or few-layer nanosheets. The van der Waals interactions between neighboring atomic layers could allow much more flexible integration of distinct materials to nearly arbitrarily combine and control different properties at the atomic scale. The transition metal dichalcogenides (TMDs) (e.g., MoS2, WSe2) represent a large family of layered materials, many of which exhibit tunable band gaps that can undergo a transition from an indirect band gap in bulk crystals to a direct band gap in monolayer nanosheets. These 2D-TMDs have thus emerged as an exciting class of atomically thin semiconductors for a new generation of electronic and optoelectronic devices. Recent studies have shown exciting potential of these atomically thin semiconductors, including the demonstration of atomically thin transistors, a new design of vertical transistors, as well as new types of optoelectronic devices such as tunable photovoltaic devices and light emitting devices. In parallel, there have also been considerable efforts in developing diverse synthetic approaches for the rational growth of various forms of 2D materials with precisely controlled chemical composition, physical dimension, and heterostructure interface. Here we review the recent efforts, progress, opportunities and challenges in exploring the layered TMDs as a new class of atomically thin semiconductors.

Three-dimensional atom probe tomography of oxide, anion, and alkanethiolate coatings on gold.

PubMed

Zhang, Yi; Hillier, Andrew C

2010-07-15

We have used three-dimensional atom probe tomography to analyze several nanometer-thick and monomolecular films on gold surfaces. High-purity gold wire was etched by electropolishing to create a sharp tip suitable for field evaporation with a radius of curvature of <100 nm. The near-surface region of a freshly etched gold tip was examined with the atom probe at subnanometer spatial resolution and with atom-level composition accuracy. A thin contaminant layer, primarily consisting of water and atmospheric gases, was observed on a fresh tip. This sample exhibited crystalline lattice spacings consistent with the interlayer spacing of {200} lattice planes of bulk gold. A thin oxide layer was created on the gold surface via plasma oxidation, and the thickness and composition of this layer was measured. Clear evidence of a nanometer-thick oxide layer was seen coating the gold tip, and the atomic composition of the oxide layer was consistent with the expected stoichiometry for gold oxide. Monomolecular anions layers of Br(-) and I(-) were created via adsorption from aqueous solutions onto the gold. Atom probe data verified the presence of the monomolecular anion layers on the gold surface, with ion density values consistent with literature values. A hexanethiolate monolayer was coated onto the gold tip, and atom probe analysis revealed a thin film whose ion fragments were consistent with the molecular composition of the monolayer and a surface coverage similar to that expected from literature. Details of the various coating compositions and structures are presented, along with discussion of the reconstruction issues associated with properly analyzing these thin-film systems.

Initial evaluation and comparison of plasma damage to atomic layer carbon materials using conventional and low T{sub e} plasma sources

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

Jagtiani, Ashish V.; Miyazoe, Hiroyuki; Chang, Josephine

2016-01-15

The ability to achieve atomic layer precision is the utmost goal in the implementation of atomic layer etch technology. Carbon-based materials such as carbon nanotubes (CNTs) and graphene are single atomic layers of carbon with unique properties and, as such, represent the ultimate candidates to study the ability to process with atomic layer precision and assess impact of plasma damage to atomic layer materials. In this work, the authors use these materials to evaluate the atomic layer processing capabilities of electron beam generated plasmas. First, the authors evaluate damage to semiconducting CNTs when exposed to beam-generated plasmas and compare thesemore » results against the results using typical plasma used in semiconductor processing. The authors find that the beam generated plasma resulted in significantly lower current degradation in comparison to typical plasmas. Next, the authors evaluated the use of electron beam generated plasmas to process graphene-based devices by functionalizing graphene with fluorine, nitrogen, or oxygen to facilitate atomic layer deposition (ALD). The authors found that all adsorbed species resulted in successful ALD with varying impact on the transconductance of the graphene. Furthermore, the authors compare the ability of both beam generated plasma as well as a conventional low ion energy inductively coupled plasma (ICP) to remove silicon nitride (SiN) deposited on top of the graphene films. Our results indicate that, while both systems can remove SiN, an increase in the D/G ratio from 0.08 for unprocessed graphene to 0.22 to 0.26 for the beam generated plasma, while the ICP yielded values from 0.52 to 1.78. Generally, while some plasma-induced damage was seen for both plasma sources, a much wider process window as well as far less damage to CNTs and graphene was observed when using electron beam generated plasmas.« less

Quantitative Raman spectrum and reliable thickness identification for atomic layers on insulating substrates.

PubMed

Li, Song-Lin; Miyazaki, Hisao; Song, Haisheng; Kuramochi, Hiromi; Nakaharai, Shu; Tsukagoshi, Kazuhito

2012-08-28

We demonstrate the possibility in quantifying the Raman intensities for both specimen and substrate layers in a common stacked experimental configuration and, consequently, propose a general and rapid thickness identification technique for atomic-scale layers on dielectric substrates. Unprecedentedly wide-range Raman data for atomically flat MoS(2) flakes are collected to compare with theoretical models. We reveal that all intensity features can be accurately captured when including optical interference effect. Surprisingly, we find that even freely suspended chalcogenide few-layer flakes have a stronger Raman response than that from the bulk phase. Importantly, despite the oscillating intensity of specimen spectrum versus thickness, the substrate weighted spectral intensity becomes monotonic. Combined with its sensitivity to specimen thickness, we suggest this quantity can be used to rapidly determine the accurate thickness for atomic layers.

Dopant Distribution in Atomic Layer Deposited ZnO:Al Films Visualized by Transmission Electron Microscopy and Atom Probe Tomography.

PubMed

Wu, Yizhi; Giddings, A Devin; Verheijen, Marcel A; Macco, Bart; Prosa, Ty J; Larson, David J; Roozeboom, Fred; Kessels, Wilhelmus M M

2018-02-27

The maximum conductivity achievable in Al-doped ZnO thin films prepared by atomic layer deposition (ALD) is limited by the low doping efficiency of Al. To better understand the limiting factors for the doping efficiency, the three-dimensional distribution of Al atoms in the ZnO host material matrix has been examined on the atomic scale using a combination of high-resolution transmission electron microscopy (TEM) and atom probe tomography (APT). Although the Al distribution in ZnO films prepared by so-called "ALD supercycles" is often presented as atomically flat δ-doped layers, in reality a broadening of the Al-dopant layers is observed with a full-width-half-maximum of ∼2 nm. In addition, an enrichment of the Al at grain boundaries is observed. The low doping efficiency for local Al densities > ∼1 nm -3 can be ascribed to the Al solubility limit in ZnO and to the suppression of the ionization of Al dopants from adjacent Al donors.

Dopant Distribution in Atomic Layer Deposited ZnO:Al Films Visualized by Transmission Electron Microscopy and Atom Probe Tomography

PubMed Central

2018-01-01

The maximum conductivity achievable in Al-doped ZnO thin films prepared by atomic layer deposition (ALD) is limited by the low doping efficiency of Al. To better understand the limiting factors for the doping efficiency, the three-dimensional distribution of Al atoms in the ZnO host material matrix has been examined on the atomic scale using a combination of high-resolution transmission electron microscopy (TEM) and atom probe tomography (APT). Although the Al distribution in ZnO films prepared by so-called “ALD supercycles” is often presented as atomically flat δ-doped layers, in reality a broadening of the Al-dopant layers is observed with a full-width–half-maximum of ∼2 nm. In addition, an enrichment of the Al at grain boundaries is observed. The low doping efficiency for local Al densities > ∼1 nm–3 can be ascribed to the Al solubility limit in ZnO and to the suppression of the ionization of Al dopants from adjacent Al donors. PMID:29515290

2-(2-Thien­yl)-4,5-dihydro-1H-imidazole

PubMed Central

Kia, Reza; Fun, Hoong-Kun; Kargar, Hadi

2009-01-01

In title compound, C7H8N2S, the five-membered rings are twisted by a dihedral angle of 5.17 (10)°. Two inter­molecular N—H⋯N and C—H⋯N hydrogen bonds to the same acceptor N atom form seven-membered rings, producing R 2 1(7) ring motifs. These inter­actions link neighbouring mol­ecules into one-dimensional chains extended along the c axis. The crystal structure is further stabilized by weak inter­molecular C—H⋯π inter­actions. PMID:21581910

LiCo2As3O10: une nouvelle structure à tunnels inter­connectés

PubMed Central

Ben Smida, Youssef; Guesmi, Abderrahmen; Driss, Ahmed

2013-01-01

The title compound, lithium dicobalt(II) triarsenate, LiCo2As3O10, was synthesized by a solid-state reaction. The As atoms and four out of seven O atoms lie on special positions, all with site symmetry m. The Li atoms are disordered over two independent special (site symmetry -1) and general positions with occupancies of 0.54 (7) and 0.23 (4), respectively. The structure model is supported by bond-valence-sum (BVS) and charge-distribution (CHARDI) methods. The structure can be described as a three-dimensional framework constructed from bi-octahedral Co2O10 dimers edge-connected to As3O10 groups. It delimits two sets of tunnels, running parallel to the a and b axes, the latter being the larger. The Li+ ions are located within the inter­sections of the tunnels. The possible motion of the alkali cations has been investigated by means of the BVS model. This simulation shows that the Li+ motion appears to be easier mainly along the b-axis direction and that this material may possess inter­esting conduction properties. PMID:23794970

Corrosion resistant coatings suitable for elevated temperature application

DOEpatents

Chan, Kwai S [San Antonio, TX; Cheruvu, Narayana Sastry [San Antonio, TX; Liang, Wuwei [Austin, TX

2012-07-31

The present invention relates to corrosion resistance coatings suitable for elevated temperature applications, which employ compositions of iron (Fe), chromium (Cr), nickel (Ni) and/or aluminum (Al). The compositions may be configured to regulate the diffusion of metals between a coating and a substrate, which may then influence coating performance, via the formation of an inter-diffusion barrier layer. The inter-diffusion barrier layer may comprise a face-centered cubic phase.

Spin-Polarized Scanning Tunneling Microscope for Atomic-Scale Studies of Spin Transport, Spin Relaxation, and Magnetism in Graphene

DTIC Science & Technology

2017-11-09

to correlate the atomic-scale magnetism and spin density with the macroscopic spin transport properties of 2D materials. This is a long-term effort...devices, our goal is to correlate the atomic-scale magnetism and spin density with the macroscopic spin transport properties of 2D materials. This is a... correlate the change in transport with the atomic structure of hydrogen-doped graphene, we subsequently use the STM to investigate the graphene

Structural and electronic transport properties of compound forming HgPb liquid alloy using ab-initio pseudopotential

NASA Astrophysics Data System (ADS)

Sharma, Nalini; Thakur, Anil; Ahluwalia, P. K.

2013-02-01

The electrical resistivity of compound forming liquid alloy HgPb is studied as a function of concentration. Hard sphere diameters of Hg and Pb are obtained through the inter-ionic pair potential evaluated using Troullier and Martins ab initio pseudopotential, which have been used to calculate partial structure factors. Considering the liquid alloy to be a ternary mixture Ziman's formula for calculating the resistivity of binary liquid alloys, modified for complex formation, has been used. The concentration dependence in resistivity occurs due to preferential ordering of unlike atoms as nearest neighbours with help of complex formation model. Though the compound HgiPbi as per structure peaks is found to be less stable. However it contributes significantly to resistivity as compared to bare ions.

Wear and interfacial transport of material

NASA Technical Reports Server (NTRS)

Buckley, D. H.

1975-01-01

Bonding across the interface for two solids in contact and the subsequent transfer of material from one surface to another is a direct result of the interfacial bonds being stronger than the cohesive bonds in either of the two solids. Surface tools such as LEED, Auger emission spectroscopy, field ion microscopy, and the atom probe are used to examine adhesive contacts and to determine the direction, nature, quantity of material transfer and properties of the solids which effect transfer and wear. The electronic nature, cohesive binding energies, surface structure, lattice disregistry and distribution of species in surface layers are all found to effect adhesion and transfer or transport for clean surfaces in solid state contact. The influence of adsorbed and reacted surface films from fractions of a monolayer to multilayer reactive films are considered. It is shown that even fractions of a monolayer of surface active species such as oxygen and sulfur can markedly inhibit adhesion and transport.

Interactions between C and Cu atoms in single-layer graphene: direct observation and modelling.

PubMed

Kano, Emi; Hashimoto, Ayako; Kaneko, Tomoaki; Tajima, Nobuo; Ohno, Takahisa; Takeguchi, Masaki

2016-01-07

Metal doping into the graphene lattice has been studied recently to develop novel nanoelectronic devices and to gain an understanding of the catalytic activities of metals in nanocarbon structures. Here we report the direct observation of interactions between Cu atoms and single-layer graphene by transmission electron microscopy. We document stable configurations of Cu atoms in the graphene sheet and unique transformations of graphene promoted by Cu atoms. First-principles calculations based on density functional theory reveal a reduction of energy barrier that caused rotation of C-C bonds near Cu atoms. We discuss two driving forces, electron irradiation and in situ heating, and conclude that the observed transformations were mainly promoted by electron irradiation. Our results suggest that individual Cu atoms can promote reconstruction of single-layer graphene.

Transition metal partially supported graphene: Magnetism and oscillatory electrostatic potentials

DOE PAGES

Liu, Xiaojie; Wang, Cai-Zhuang

2017-08-07

Using first-principles calculations here, we show that Mn and Cr layers under graphene exhibit almost zero magnetic moment due to anti-ferromagnetic order, while ferromagnetic coupling in Fe, Co, and Ni leads to large magnetic moment. The transition metal partially supported graphene, with a mixture of supported and pristine areas, exhibits an oscillatory electrostatic potential, thus alternating the electric field across the supported and pristine areas. Such an effect can be utilized to control mass transport and nanostructure self-organization on graphene at the atomic level.

Transition metal partially supported graphene: Magnetism and oscillatory electrostatic potentials

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

Liu, Xiaojie; Wang, Cai-Zhuang

Using first-principles calculations here, we show that Mn and Cr layers under graphene exhibit almost zero magnetic moment due to anti-ferromagnetic order, while ferromagnetic coupling in Fe, Co, and Ni leads to large magnetic moment. The transition metal partially supported graphene, with a mixture of supported and pristine areas, exhibits an oscillatory electrostatic potential, thus alternating the electric field across the supported and pristine areas. Such an effect can be utilized to control mass transport and nanostructure self-organization on graphene at the atomic level.

Electron Scattering at Surfaces of Epitaxial Metal Layers

NASA Astrophysics Data System (ADS)

Chawla, Jasmeet Singh

In the field of electron transport in metal films and wires, the 'size effect' refers to the increase in the resistivity of the films and wires as their critical dimensions (thickness of film, width and height of wires) approach or become less than the electron mean free path lambda, which is, for example, 39 nm for bulk copper at room temperature. This size-effect is currently of great concern to the semiconductor industry because the continued downscaling of feature sizes has already lead to Cu interconnect wires in this size effect regime, with a reported 2.5 times higher resistivity for 40 nm wide Cu wires than for bulk Cu. Silver is a possible alternate material for interconnect wires and titanium nitride is proposed as a gate metal in novel field-effect-transistors. Therefore, it is important to develop an understanding of how the growth, the surface morphology, and the microstructure of ultrathin (few nanometers) Cu, Ag and TiN layers affect their electrical properties. This dissertation aims to advance the scientific knowledge of electron scattering at surfaces (external surfaces and grain boundaries), that are, the primary reasons for the size-effect in metal conductors. The effect of surface and grain boundary scattering on the resistivity of Cu thin films and nanowires is separately quantified using (i) in situ transport measurements on single-crystal, atomically smooth Cu(001) layers, (ii) textured polycrystalline Cu(111) layers and patterned wires with independently varying grain size, thickness and line width, and (iii) in situ grown interfaces including Cu-Ta, Cu-MgO, Cu-vacuum and Cu-oxygen. In addition, the electron surface scattering is also measured in situ for single-crystal Ag(001), (111) twinned epitaxial Ag(001), and single-crystal TiN(001) layers. Cu(001), Ag(001), and TiN(001) layers with a minimum continuous thickness of 4, 3.5 and 1.8 nm, respectively, are grown by ultra-high vacuum magnetron sputter deposition on MgO(001) substrates with and without thin epitaxial TiN(001) wetting layers and are studied for structure, crystalline quality, surface morphology, density and composition by a combination of x-ray diffraction theta-2theta scans, o-rocking curves, pole figures, reciprocal space mapping, Rutherford backscattering, x-ray reflectometry and transmission electron microscopy. The TiN(001) surface suppresses Cu and Ag dewetting, yielding lower defect density, no twinning, and smaller surface roughness than if grown on MgO(001). Textured polycrystalline Cu(111) layers 25-50-nm-thick are deposited on a stack of 7.5-nm-Ta on SiO2/Si(001), and subsequent in situ annealing at 350°C followed by sputter etching in Ar plasma yields Cu layers with independently variable thickness and grain size. Cu nanowires, 75 to 350 nm wide, are fabricated from Cu layers with different average grain size using a subtractive patterning process. In situ electron transport measurements at room temperature in vacuum and at 77 K in liquid nitrogen for single-crystal Cu and Ag layers is consistent with the Fuchs-Sondheimer (FS) model and indicates specular scattering at the metal-vacuum boundary with an average specularity parameter p = 0.8 and 0.6, respectively. In contrast, layers measured ex situ show diffuse surface scattering due to sub-monolayer oxidation. Also, addition of Ta atoms on Cu(001) surface perturbs the smooth interface potential and results in completely diffuse scattering at the Cu-Ta interface, and in turn, a higher resistivity of single-crystal Cu layers. In situ exposure of Cu(001) layers to O2 between 10 -3 and 105 Pa-s results in a sequential increase, decrease and increase of the electrical resistance which is attributed to specular surface scattering for clean Cu(001) and for surfaces with a complete adsorbed monolayer, but diffuse scattering at partial coverage and after chemical oxidation. Electron transport measurements for polycrystalline Cu layers and wires show a 10-15% and 7-9% decrease in resistivity, respectively, when increasing the average lateral grain size by a factor of 1.8. The maximum resistivity decrease that can be achieved by increasing the grain size of polycrystalline Cu layers with an average grain size approximately ˜2.5x the layer thickness is 20-26%.

Unusual photoelectric behaviors of Mo-doped TiO2 multilayer thin films prepared by RF magnetron co-sputtering: effect of barrier tunneling on internal charge transfer

NASA Astrophysics Data System (ADS)

Yan, B. X.; Luo, S. Y.; Mao, X. G.; Shen, J.; Zhou, Q. F.

2013-01-01

Mo-doped TiO2 multilayer thin films were prepared by RF magnetron co-sputtering. Microstructures, crystallite parameters and the absorption band were investigated with atomic force microscopy, X-ray diffraction and ultraviolet-visible spectroscopy. Internal carrier transport characteristics and the photoelectric property of different layer-assemble modes were examined on an electrochemical workstation under visible light. The result indicates that the double-layer structure with an undoped surface layer demonstrated a red-shifted absorption edge and a much stronger photocurrent compared to the uniformly doped sample, signifying that the electric field implanted at the interface between particles in different layers accelerated internal charge transfer effectively. However, a heavily doped layer implanted at the bottom of the three-layer film merely brought about negative effects on the photoelectric property, mainly because of the Schottky junction existing above the substrate. Nevertheless, this obstacle was successfully eliminated by raising the Mo concentration to 1020 cm-3, where the thickness of the depletion layer fell into the order of angstroms and the tunneling coefficient manifested a dramatic increase. Under this circumstance, the Schottky junction disappeared and the strongest photocurrent was observed in the three-layer film.

Zwitterionic 4-bromo-6-meth­oxy-2-{[tris­(hy­droxy­meth­yl)methyl]­iminiumyl­meth­yl}phenolate: crystal structure and Hirshfeld surface analysis

PubMed Central

Lee, See Mun; Lo, Kong Mun; Tan, Sang Loon; Tiekink, Edward R. T.

2016-01-01

In the solid state, the title compound, C12H16BrNO5 [systematic name: 4-bromo-2-((1E)-{[1,3-dihy­droxy-2-(hy­droxy­meth­yl)propan-2-yl]iminium­yl}meth­yl)-6-meth­oxy­benzen-1-olate], C12H16BrNO5, is found in the keto–amine tautomeric form, with an intra­molecular iminium-N—H⋯O(phenolate) hydrogen bond and an E conformation about the C=N bond. Both gauche (two) and anti relationships are found for the methyl­hydroxy groups. In the crystal, a supra­molecular layer in the bc plane is formed via hy­droxy-O—H⋯O(hy­droxy) and charge-assisted hy­droxy-O—H⋯O(phenolate) hydrogen-bonding inter­actions; various C—H⋯O inter­actions provide additional cohesion to the layers, which stack along the a axis with no directional inter­actions between them. A Hirshfeld surface analysis confirms the lack of specific inter­actions in the inter-layer region. PMID:27536419

A two-dimensional organic–inorganic hybrid compound, poly[(ethylenediamine)tri-μ-oxido-oxidocopper(II)molybdenum(VI)

PubMed Central

Gun, Ozgul; VanDerveer, Don; Emirdag-Eanes, Mehtap

2008-01-01

A new organic–inorganic two-dimensional hybrid compound, [CuMoO4(C2H8N2)], has been hydro­thermally synthesized at 443 K. The unit cell contains layers composed of CuN2O4 octa­hedra and MoO4 tetra­hedra. Corner-sharing MoO4 and CuN2O4 polyhedra form CuMoO4 bimetallic sites that are joined together through O atoms, forming an edge-sharing Cu2Mo2O4 chain along the c axis. The one-dimensional chains are further linked through bridging O atoms that join the Cu and Mo atoms into respective chains along the b axis, thus establishing layers in the bc plane. The ethyl­enediamine ligand is coordinated to the Cu atom through its two N atoms and is oriented perpendicularly to the two-dimensional –Cu—O—Mo– layers. The average distance between adjacent layers, as calculated by consideration of the closest and furthest distances between two layers, is 8.7 Å. The oxidation states of the Mo and Cu atoms of VI and II, respectively, were confirmed by bond-valence sum calculations. PMID:21200997

Nanoscale thin film growth of Au on Si(111)-7 × 7 surface by pulsed laser deposition method

NASA Astrophysics Data System (ADS)

Yokotani, Atsushi; Kameyama, Akihiro; Nakayoshi, Kohei; Matsunaga, Yuta

2017-03-01

To obtain important information for fabricating atomic-scale Au thin films that are used for biosensors, we have observed the morphology of Au particles adsorbed on a Si(111)-7 × 7 surface, which is supposed to be the initial stage of Au atomistic thin film formation. Au particles were adsorbed on the clean Si surface using a PLD method, and the adsorbed particles were observed using a scanning tunneling microscope. As the number of laser shots was increased in the PLD method, the size of the adsorbed particle became larger. The larger particles seemed to form clusters, which are aggregations of particles in which each particle is distinguished, so we call this type of cluster a film-shaped cluster. In this work, we have mainly analyzed this type of cluster. As a result the film-shaped clusters were found to have a structure of nearly monoatomic layers. The particles in the clusters were gathered closely in roughly a 3-fold structure with an inter particle distance of 0.864 nm. We propose a model for the cluster structure by modifying Au(111) face so that each observed particle consists of three Au atoms.

Density-functional theory study of ionic inhomogeneity in metal clusters using SC-ISJM

NASA Astrophysics Data System (ADS)

Payami, Mahmoud; Mahmoodi, Tahereh

2017-12-01

In this work we have applied the recently formulated self-compressed inhomogeneous stabilized jellium model [51] to describe the equilibrium electronic and geometric properties of atomic-closed-shell simple metal clusters of AlN (N = 13, 19, 43, 55, 79, 87, 135, 141), NaN, and CsN (N = 9, 15, 27, 51, 59, 65, 89, 113). To validate the results, we have also performed first-principles pseudo-potential calculations and used them as our reference. In the model, we have considered two regions consisting of ;surface; and ;inner; ones, the border separating them being sharp. This generalization makes possible to decouple the relaxations of different parts of the system. The results show that the present model correctly predicts the size reductions seen in most of the clusters. It also predicts increase in size of some clusters, as observed from first-principles results. Moreover, the changes in inter-layer distances, being as contractions or expansions, are in good agreement with the atomic simulation results. For a more realistic description of the properties, it is possible to improve the method of choosing the surface thicknesses or generalize the model to include more regions than just two.

Enhancement of resistive switching properties in Al2O3 bilayer-based atomic switches: multilevel resistive switching

NASA Astrophysics Data System (ADS)

Vishwanath, Sujaya Kumar; Woo, Hyunsuk; Jeon, Sanghun

2018-06-01

Atomic switches are considered to be building blocks for future non-volatile data storage and internet of things. However, obtaining device structures capable of ultrahigh density data storage, high endurance, and long data retention, and more importantly, understanding the switching mechanisms are still a challenge for atomic switches. Here, we achieved improved resistive switching performance in a bilayer structure containing aluminum oxide, with an oxygen-deficient oxide as the top switching layer and stoichiometric oxide as the bottom switching layer, using atomic layer deposition. This bilayer device showed a high on/off ratio (105) with better endurance (∼2000 cycles) and longer data retention (104 s) than single-oxide layers. In addition, depending on the compliance current, the bilayer device could be operated in four different resistance states. Furthermore, the depth profiles of the hourglass-shaped conductive filament of the bilayer device was observed by conductive atomic force microscopy.