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Apparent Charge Transfer at Semiconductor Surfaces

Description: We investigate the apparent charge transfer between adatoms in the GeXPb[l.XjGe(lll) interface both experimentally and theoretically. Scanning tunneling microscopy and surface core level measurements suggest significant charge transfer from the Ge adatoms to the Pb adatoms. However, first-principles calculations unambiguously find that the total electronic displacement is negligibly small, and that the results of published experiments can be explained as a result of bond rearrangement.
Date: May 11, 1999
Creator: Carpinelli, Joseph M.; Stumpf, Roland R. & Weitering, Hanno H.
Partner: UNT Libraries Government Documents Department

Structural and electronic properties of dense liquid and amorphous nitrogen

Description: We present first-principles calculations of the structural and electronic properties of liquid nitrogen in the pressure-temperature range of 0-200 GPa and 2000-6000 K. The molecular-polymerization and molecular-atomic liquid phase boundaries have been mapped over this region. We find the polymeric liquid to be metallic, similar to what has been reported for the higher-temperature atomic fluid. An explanation of the electronic properties is given based on the structure and bonding character of the transformed liquids. We discuss the structural and bonding differences between the polymeric liquid and insulating solid cubic-gauche nitrogen to explain the differences in their electronic properties. Furthermore, we discuss the mechanism responsible for charge transport in polymeric nitrogen systems to explain the conductivity of the polymeric fluid and the semi-conducting nature of low-temperature amorphous nitrogen.
Date: February 11, 2011
Creator: Boates, B & Bonev, S A
Partner: UNT Libraries Government Documents Department

Mechanical and charge transport properties of alkanethiol self-assembled monolayers on Au (111) surface: The Role of Molecular Tilt

Description: The relationship between charge transport and mechanical properties of alkanethiol self-assembled monolayers (SAM) on Au(111) films has been investigated using an atomic force microscope with a conductive tip. Molecular tilts induced by the pressure applied by the tip cause stepwise increases in film conductivity. A decay constant {beta} = 0.57 {+-} 0.03 {angstrom}{sup -1} was found for the current passing through the film as a function of tip-substrate separation due to this molecular tilt. This is significantly smaller than the value of {approx} 1 {angstrom}{sup -1} found when the separation is changed by changing the length of the alkanethiol molecules. Calculations indicate that for isolated dithiol molecules S-bonded to hollow sites, the junction conductance does not vary significantly as a function of molecular tilt. The impact of S-Au bonding on SAM conductance is discussed.
Date: November 12, 2007
Creator: Mulleregan, Alice; Qi, Yabing; Ratera, Imma; Park, Jeong Y.; Ashby, Paul D.; Quek, Su Ying et al.
Partner: UNT Libraries Government Documents Department

Interfacial Charge Transport in Organic Electronic Materials: the Key to a New Electronics Technology

Description: This is the final report of a three-year, Laboratory Directed Research and Development (LDRD) project at Los Alamos National Laboratory (LANL). The primary aim of this project is to obtain a basic scientific understanding of electrical transport processes at interfaces that contain an organic electronic material. Because of their processing advantages and the tunability of their electronic properties, organic electronic materials are revolutionizing major technological areas such as information display. We completed an investigation of the fundamental electronic excitation energies in the prototype conjugated polymer MEH-PPV. We completed a combined theoretical/experimental study of the energy relation between charged excitations in a conjugated polymer and the metal at a polymer/metal interface. We developed a theoretical model that explains injection currents at polymer/metal interfaces. We have made electrical measurements on devices fabricated using the conjugated polymer MEH-PPV a nd a series of metals.
Date: June 4, 1999
Creator: Smith, D.L.; Campbell, I.H.; Davids, P.S.; Heller, C.M.; Laurich, B.K.; Crone, B.K. et al.
Partner: UNT Libraries Government Documents Department

PERFORMANCE-LIMITING DEFECTS IN CDZNTE DETECTORS.

Description: We studied the effects of small, <20 {micro}m, Te inclusions on the energy resolution of CdZnTe gamma-ray detectors using a highly collimated X-ray beam and gamma-rays, and modeled them via a simplified geometrical approach. Previous reports demonstrated that Te inclusions of about a few microns in diameter degraded the charge-transport properties and uniformity of CdZnTe detectors. The goal of this work was to understand the extent to which randomly distributed Te-rich inclusions affect the energy resolution of CZT detectors, and to define new steps to overcome their deleterious effects. We used a phenomenological model, which depends on several adjustable parameters, to reproduce the experimentally measured effects of inclusions on energy resolution. We also were able to hound the materials-related problem and predict the enhancement in performance expected by reducing the size and number of Te inclusions within the crystals.
Date: October 29, 2006
Creator: BOLOTNIKOV, A.E.; CAMARDA, G.S.; CUI, Y.; KOHMAN, K.T.; LI, L.; SALOMON, M.B. et al.
Partner: UNT Libraries Government Documents Department

Correlation effects in the iron pnictides

Description: One of the central questions about the iron pnictides concerns the extent to which their electrons are strongly correlated. Here we address this issue through the phenomenology of the charge transport and dynamics, single-electron excitation spectrum, and magnetic ordering and dynamics. We outline the evidence that the parent compounds, while metallic, have electron interactions that are sufficiently strong to produce incipient Mott physics. In other words, in terms of the strength of electron correlations compared to the kinetic energy, the iron pnictides are closer to intermediately-coupled systems lying at the boundary between itinerancy and localization, such as V{sub 2}O{sub 3} a or Se-doped NiS{sub 2} , rather than to simple antiferromagnetic metals like Cr. This level of electronic correlations produces a new small parameter for controlled theoretical analyses, namely the fraction of the single-electron spectral weight that lies in the coherent part. Using this expansion parameter, we construct the effective low-energy Hamiltonian and discuss its implications for the magnetic order and magnetic quantum criticality. Finally, this approach sharpens the notion of magnetic frustration for such a metallic system, and brings about a multi band matrix t-J{sub 1}-J{sub 2} model for the carrier-doped iron pnictides.
Date: January 1, 2009
Creator: Zhu, Jian-xin; Si, Qimiao; Abrahams, Elihu & Dai, Jianhui
Partner: UNT Libraries Government Documents Department

Molecular Components of Catalytic Selectivity

Description: Selectivity, that is, to produce one molecule out of many other thermodynamically feasible product molecules, is the key concept to develop 'clean manufacturing' processes that do not produce byproducts (green chemistry). Small differences in potential energy barriers for elementary reaction steps control which reaction channel is more likely to yield the desired product molecule (selectivity), instead of the overall activation energy for the reaction that controls turnover rates (activity). Recent studies have demonstrated the atomic- or molecular-level tailoring of parameters such as the surface structures of active sites that give rise to nanoparticle size and shape dependence of turnover rates and reaction selectivities. Here, we highlight seven molecular components that influence reaction selectivities. These include: surface structure, adsorbate-induced restructuring, adsorbate mobility, reaction intermediates, surface composition, charge transport, and oxidation states for model metal single crystal and colloid nanoparticle catalysts. We show examples of their functioning and describe in-situ instruments that permit us to investigate their roles in surface reactions.
Date: July 2, 2008
Creator: Somorjai, Gabor A. & Park, Jeong Y.
Partner: UNT Libraries Government Documents Department

Electrical Contacts to Individual Colloidal Semiconductor Nanorods

Description: We report the results of charge transport studies on single CdTe nanocrystals contacted via evaporated Pd electrodes. Device charging energy, E{sub c}, monitored as a function of electrode separation drops suddenly at separations below {approx}55 nm. This drop can be explained by chemical changes induced by the metal electrodes. This explanation is corroborated by ensemble X-Ray photoelectron spectroscopy (XPS) studies of CdTe films as well as single particle measurements by transmission electron microscopy (TEM) and energy dispersive X-Rays (EDX). Similar to robust optical behavior obtained when Nanocrystals are coated with a protective shell, we find that a protective SiO2 layer deposited between the nanocrystal and the electrode prevents interface reactions and an associated drop in E{sub c,max}. This observation of interface reactivity and its effect on electrical properties has important implications for the integration of nanocrystals into conventional fabrication techniques and may enable novel nano-materials.
Date: April 1, 2008
Creator: Trudeau, Paul-Emile; Sheldon, Matt; Altoe, Virginia & Alivisatos, A. Paul
Partner: UNT Libraries Government Documents Department

Pulverization Induced Charge: In-Line Dry Coal Cleaning

Description: The technical feasibility of separating mineral matter and pyrite from coal as it is transported from pulverizers to burners in pulverized coal combustion units will be examined. The charge imparted on coal during pulverization and transport to pulverized coal (PC) burners in a utility boiler will be quantified. In addition to field charge measurements, an existing computational model will be extended to numerically simulate charged particle motion in a turbulent gas through an electric field. Results from the field tests and numerical modeling will be employed in design and construction of a laboratory scale pulverizer/classifier. This laboratory unit will be used to quantify the magnitude and differential charge imparted on bituminous and subbituminous coals during pulverization and classification at temperatures and with gaseous constituents typical to utility PC units. An electrostatic separator, designed for in-line operation between pulverizers and PC boilers, will be used to clean prepulverized coals. Theoretical and experimental data are to be used in preparing a preliminary design for a full-scale, (15 ton/hr) in-line, electrostatic coal cleaning device. Finally, the economic potential for application to PC units will be assessed.
Date: January 21, 1998
Creator: Stencel, John M.
Partner: UNT Libraries Government Documents Department

Continuing scearch for a new type charging belt

Description: The EN Tandem accelerator at Oak Ridge National Laboratory (ORNL) operates to support a varied program of atomic physics research. As such, the demands on the accelerator often require a range of operation from {approximately}0.38 to 7.0 MV on the terminal, with low ripple and long term steady state operation. The standard charging belts obtained from the manufacture have generally given acceptable performance, but it is reasonable that modem manufacturing techniques and materials could increase belt lifetimes and improve accelerator performance, particularly voltage ripple. A new belt of significantly different construction from that of the conventional belts was specified, purchased, and installed in 1993. After 2800 hours of use at voltages from 0.38 to 5.8 MV, it was removed from the accelerator in early August 1995.
Date: December 31, 1995
Creator: Jones, N.L.
Partner: UNT Libraries Government Documents Department

Pulverization Induced Charge: In-Line Dry Coal Cleaning

Description: The technical feasibility of separating mineral matter and pyrite from coal as it is transported from pulverizers to burners in pulverized coal combustion units will be examined. The charge imparted on coal during pulverization and transport to pulverized coal (PC) burners in a utility boiler will be quantified. In addition to field charge measurements, an existing computational model will be extended to numerically simulate charged particle motion in a turbulent gas through an electric field. Results from the field tests and numerical modeling will be employed in design and construction of a laboratory scale pulverizer/classifier. This laboratory unit will be used to quantify the magnitude and differential charge imparted on bituminous and subbituminous coals during pulverization and classification at temperatures and with gaseous constituents typical to utility PC units. An electrostatic separator, designed for in-line operation between pulverizers and PC boilers, will be used to clean prepulverized coals. Theoretical and experimental data are to be used in preparing a preliminary design for a full-scale, (15 ton/hr) in-line, electrostatic coal cleaning device. Finally, the economic potential for application to PC units will be assessed.
Date: May 26, 1998
Creator: Stencel, John M.
Partner: UNT Libraries Government Documents Department

Photorefractive conjugated polymer-liquid crystal composites

Description: A new mechanism for space-charge field formation in photorefractive liquid crystal composites containing poly(2,5-bis(2{prime}-ethylhexyloxy)-1,4-phenylenevinylene) (BEH-PPV) and the electron acceptor N,N{prime}-dioctyl-1,4:5,8-naphthalenediimide, NI, is observed. Using asymmetric energy transfer (beam coupling) measurements that are diagnostic for the photorefractive effect, the direction of beam coupling as a function of grating fringe spacing inverts at a spacing of 5.5 {micro}m. The authors show that the inversion is due to a change in the dominant mechanism for space-charge field formation. At small fringe spacings, the space-charge field is formed by ion diffusion in which the photogenerated anion is the more mobile species. At larger fringe spacings, the polarity of the space charge field inverts due to dominance of a charge transport mechanism in which photogenerated holes are the most mobile species due to hole migration along the BEH-PEV chains coupled with interchain hole hopping. Control experiments are presented, which use composites that can access only one of the two charge transport mechanisms. The results show that charge migration over long distances leading to enhanced photorefractive effects can be obtained using conjugated polymers dissolved in liquid crystals.
Date: May 15, 2000
Creator: Wasielewski, M. R.; Yoon, B. A.; Fuller, M.; Wiederrecht, G. P.; Niemczyk, M. P. & Svec, W. A.
Partner: UNT Libraries Government Documents Department

Ultrafast holography and transient absorption spectroscopy in charge-transfer polymers

Description: Charge-transfer polymers are a new class of nonlinear optical materials which can be used for generating femtosecond holographic gratings. Using semiconducting polymers sensitized with varying concentrations of C{sub 60}, holographic gratings were recorded by individual ultrafast laser pulses; the diffraction efficiency and time decay of the gratings were measured using non-degenerate four-wave mixing. Using a figure of merit for dynamic data processing, the temporal diffraction efficiency, this new class of materials exhibits between two and 12 orders of magnitude higher response than previous reports. The charge transfer range at polymer/C{sub 60} interfaces was further studied using transient absorption spectroscopy. The fact that charge-transfer occurs in the picosecond-time scale in bilayer structures (thickness 200 {angstrom}) implies that diffusion of localized excitations to the interface is not the dominant mechanism; the charge transfer range is a significant fraction of the film thickness. From analysis of the excited state decay curves, we estimate the charge transfer range to be 80 {angstrom} and interpret that range as resulting from quantum delocalization of the photoexcitations.
Date: October 1, 1997
Creator: McBranch, D. W.; Maniloff, E. S.; Vacar, D. & Heeger, A. J.
Partner: UNT Libraries Government Documents Department

Final report on LDRD project: A phenomenological model for multicomponent transport with simultaneous electrochemical reactions in concentrated solutions

Description: A phenomenological model was developed for multicomponent transport of charged species with simultaneous electrochemical reactions in concentrated solutions, and was applied to model processes in a thermal battery cell. A new general framework was formulated and implemented in GOMA (a multidimensional, multiphysics, finite-element computer code developed and being enhanced at Sandia) for modeling multidimensional, multicomponent transport of neutral and charged species in concentrated solutions. The new framework utilizes the Stefan-Maxwell equations that describe multicomponent diffusion of interacting species using composition-insensitive binary diffusion coefficients. The new GOMA capability for modeling multicomponent transport of neutral species was verified and validated using the model problem of ternary gaseous diffusion in a Stefan tube. The new GOMA-based thermal battery computer model was verified using an idealized battery cell in which concentration gradients are absent; the full model was verified by comparing with that of Bernardi and Newman (1987) and validated using limited thermal battery discharge-performance data from the open literature (Dunning 1981) and from Sandia (Guidotti 1996). Moreover, a new Liquid Chemkin Software Package was developed, which allows the user to handle manly aspects of liquid-phase kinetics, thermodynamics, and transport (particularly in terms of computing properties). Lastly, a Lattice-Boltzmann-based capability was developed for modeling pore- or micro-scale phenomena involving convection, diffusion, and simplified chemistry; this capability was demonstrated by modeling phenomena in the cathode region of a thermal battery cell.
Date: January 1, 2000
Creator: CHEN,KEN S.; EVANS,GREGORY H.; LARSON,RICHARD S.; NOBLE,DAVID R. & HOUF,WILLIAM G.
Partner: UNT Libraries Government Documents Department

Photorefractivity in polymer-stabilized liquid crystals films.

Description: We have shown that PSLCs are capable of forming photorefractive gratings that operate in the thick grating regime. Polymer stabilization alters the charge transport and trapping characteristics of LCs, resulting in longer lived gratings, while maintaining the advantages of high orientational birefringence within LCs. Furthermore, very low applied electric fields (800 V/cm) and low optical intensities (100 mW/cm{sup 2}) are required to create large photorefractive effects in these materials. It is expected that optimization of the redox potentials of the chromophores within the PSLCs will continue to improve the performance of these materials.
Date: May 8, 1998
Creator: Wasielewski, M. R.
Partner: UNT Libraries Government Documents Department

Photoinduced Electron Transfer in Ordered Macromolecular Assemblies. Final report for May 1, 1988 - June 30, 2002

Description: The final report describes studies over a 13 year period having to do with photoinduced electron transfer for active chromophores and redox agents, including assembly of the components in water soluble polymers or polypeptides. The findings include observation of long range charge separation and electron transport using laser phototransient spectroscopy. The systems targeted in these studies include peptide assemblies for which helical conformations and aggregation are documented. Oligomeric peptides modified with non-native redox active groups were also selected for investigation. Highly charged polymers or peptides were investigated as host agents that resemble proteins. The overall goal of these investigations focused on the design and characterization of systems capable of artificial photosynthesis.
Date: February 11, 2005
Creator: Jones, G.
Partner: UNT Libraries Government Documents Department

Solvable Examples of Drift and Diffusion of Ions in Non-uniform Electric Fields

Description: The drift and diffusion of a cloud of ions in a fluid are distorted by an inhomogeneous electric field. If the electric field carries the center of the distribution in a straight line and the field configuration is suitably symmetric, the distortion can be calculated analytically. We examine the specific examples of fields with cylindrical and spherical symmetry in detail assuming the ion distributions to be of a generally Gaussian form. The effects of differing diffusion coefficients in the transverse and longitudinal directions are included.
Date: May 30, 2008
Creator: Cahn, Robert; Cahn, Robert N. & Jackson, John David
Partner: UNT Libraries Government Documents Department

SIMULATIONS OF TRANSVERSE STACKING IN THE NSLS-II BOOSTER

Description: The NSLS-II injection system consists of a 200 MeV linac and a 3 GeV booster. The linac needs to deliver 15 nC in 80 - 150 bunches to the booster every minute to achieve current stability goals in the storage ring. This is a very stringent requirement that has not been demonstrated at an operating light source. We have developed a scheme to transversely stack two bunch trains in the NSLS-II booster in order to alleviate the charge requirements on the linac. This scheme has been outlined previously. In this paper we show particle tracking simulations of the tracking scheme. We show simulations of the booster ramp with a stacked beam for a variety of lattice errors and injected beam parameters. In all cases the performance of the proposed stacking method is sufficient to reduce the required charge from the linac. For this reason the injection system of the NSLS-II booster is being designed to include this feature. The NSLS-II injection system consists of a 200 MeV linac and a 3 GeV booster. The injectors must provide 7.5nC in bunch trains 80-150 bunches long every minute for top off operation of the storage ring. Top off then requires that the linac deliver 15nC of charge once losses in the injector chain are taken into consideration. This is a very stringent requirement that has not been demonstrated at an operating light source. For this reason we have developed a method to transversely stack two bunch trains in the booster while maintaining the charge transport efficiency. This stacking scheme has been discussed previously. In this paper we show the simulations of the booster ramp with a single bunch train in the booster. Then we give a brief overview of the stacking scheme. Following, we show the results of stacking two bunch trains ...
Date: March 28, 2011
Creator: Fliller III, R. & Shaftan, T.
Partner: UNT Libraries Government Documents Department

Investigation of Charge Transport Properties of CdZnTe Detectors with Synchrotron X-ray Radiation

Description: Various internal defects, such as Te inclusions, twin boundaries, dislocation, etc., are prevalent in as-grown CdZnTe (CZT) crystals, which affect the charge transport properties of CZT crystals and, therefore, worsen the performance of CZT detectors. In order to develop high quality CZT detectors, it is imperative to clarify the effects of internal defects on the charge transport properties of CZT. Simple flood illumination with nuclear radiation source cannot reveal the nature of highly localized defects in CZT. Therefore, at Brookhaven's National Synchrotron Light Source (NSLS), we have developed a unique testing system for micro-scale defect investigation of CZT, which employs an X-ray beam collimated with the spatial resolution as small as 3 x 3 {micro}m{sup 2}, a microscopic size comparable to the scale of common defects in CZT. This powerful tool enables us to investigate the effect of internal defects on charge transport properties of CZT in detail.
Date: October 19, 2008
Creator: Yang, G.; Bolotnikov, A. E.; Camarda, G. S.; Cui, Y.; Hossain, A. & James, R. B.
Partner: UNT Libraries Government Documents Department

Place-exchange mechanism of Pt (111) oxidation/reduction as observed by synchrotron X-ray scattering

Description: Structural changes in the Pt(111) single crystal surface associated with incipient electrochemical oxidation/reduction were studied by {ital in}{ital situ} synchrotron x-ray reflectivity. It was shown that lifting of Pt atoms of the surface layer occurs, substantiating the long-standing hypothesis of a place-exchange mechanism for solution/metal interface oxidation. It was also shown that, for a charge transfer of {approx_lt}1.7 e{sup -}/Pt atom, the initially flat surface structure could be recovered by electrochemical reduction. In constrast, the surface was irreversibly roughened for amounts of charge transfer exceeding {approx}1.7 e{sup -}/Pt, but the roughening involved only the atoms in the top layer of the original flat surface. A detailed mechanism is proposed for the place-exchange mechanism and the subsequent roughening of the electrode surface.
Date: July 1, 1996
Creator: You, H.; Nagy, Z.; Zurawski, D.J. & Chiarello, R.P.
Partner: UNT Libraries Government Documents Department

A rapid method for the determination of lithium transference numbers

Description: Lithium ion-conducting polymer electrolytes are of increasing interest for use in lithium-polymer batteries. Lithium transference numbers, the net fraction of current carried by lithium in a cell, are key figures of merit for potential lithium battery electrolytes. The authors describe the Electrophoretic NMR (ENMR) method for the determination of lithium ion transference numbers (T{sub Li}). The work presented is a proof-of-concept of the application of the ENMR method to lithium ion transference measurements for several different lithium salts in gelled electrolytes. The NMR method allows accurate determination of T{sub Li} values, as indicated by the similarity of T{sub Li} in the gelled electrolytes to those in aqueous electrolyte solutions at low salt concentration. Based on calculated tradeoffs of various experimental parameters, they also discuss some conclusions concerning the range of applicability of the method to other electrolytes with lower lithium mobility.
Date: May 1, 1997
Creator: Zawodzinski, T.A. Jr.; Dai, H.; Sanderson, S.; Davey, J. & Uribe, F.
Partner: UNT Libraries Government Documents Department