Sample records for electronic properties including

  1. CHARACTERIZING THE CONFORMATIONAL AND ELECTRONIC PROPERTIES OF CONAZOLE FUNGICIDES

    EPA Science Inventory

    Conazole fungicides have important environmental and human health considerations including chemical reactivity and transformation pathways. The electronic and conformational properties of an organic molecule determines in conjunction with solvent properties, its chemical reacti...

  2. Materials Characterization at Utah State University: Facilities and Knowledge-base of Electronic Properties of Materials Applicable to Spacecraft Charging

    NASA Technical Reports Server (NTRS)

    Dennison, J. R.; Thomson, C. D.; Kite, J.; Zavyalov, V.; Corbridge, Jodie

    2004-01-01

    In an effort to improve the reliability and versatility of spacecraft charging models designed to assist spacecraft designers in accommodating and mitigating the harmful effects of charging on spacecraft, the NASA Space Environments and Effects (SEE) Program has funded development of facilities at Utah State University for the measurement of the electronic properties of both conducting and insulating spacecraft materials. We present here an overview of our instrumentation and capabilities, which are particularly well suited to study electron emission as related to spacecraft charging. These measurements include electron-induced secondary and backscattered yields, spectra, and angular resolved measurements as a function of incident energy, species and angle, plus investigations of ion-induced electron yields, photoelectron yields, sample charging and dielectric breakdown. Extensive surface science characterization capabilities are also available to fully characterize the samples in situ. Our measurements for a wide array of conducting and insulating spacecraft materials have been incorporated into the SEE Charge Collector Knowledge-base as a Database of Electronic Properties of Materials Applicable to Spacecraft Charging. This Database provides an extensive compilation of electronic properties, together with parameterization of these properties in a format that can be easily used with existing spacecraft charging engineering tools and with next generation plasma, charging, and radiation models. Tabulated properties in the Database include: electron-induced secondary electron yield, backscattered yield and emitted electron spectra; He, Ar and Xe ion-induced electron yields and emitted electron spectra; photoyield and solar emittance spectra; and materials characterization including reflectivity, dielectric constant, resistivity, arcing, optical microscopy images, scanning electron micrographs, scanning tunneling microscopy images, and Auger electron spectra. Further details of the instrumentation used for insulator measurements and representative measurements of insulating spacecraft materials are provided in other Spacecraft Charging Conference presentations. The NASA Space Environments and Effects Program, the Air Force Office of Scientific Research, the Boeing Corporation, NASA Graduate Research Fellowships, and the NASA Rocky Mountain Space Grant Consortium have provided support.

  3. 41 CFR 301-71.201 - What are the reviewing official's responsibilities?

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 41 Public Contracts and Property Management 4 2013-07-01 2012-07-01 true What are the reviewing official's responsibilities? 301-71.201 Section 301-71.201 Public Contracts and Property Management Federal... implements electronic scanning, the electronic travel claim includes scanned electronic images of such...

  4. 41 CFR 301-71.201 - What are the reviewing official's responsibilities?

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 41 Public Contracts and Property Management 4 2014-07-01 2014-07-01 false What are the reviewing official's responsibilities? 301-71.201 Section 301-71.201 Public Contracts and Property Management Federal... implements electronic scanning, the electronic travel claim includes scanned electronic images of such...

  5. 41 CFR 301-71.201 - What are the reviewing official's responsibilities?

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... 41 Public Contracts and Property Management 4 2012-07-01 2012-07-01 false What are the reviewing official's responsibilities? 301-71.201 Section 301-71.201 Public Contracts and Property Management Federal... implements electronic scanning, the electronic travel claim includes scanned electronic images of such...

  6. 41 CFR 301-71.201 - What are the reviewing official's responsibilities?

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 41 Public Contracts and Property Management 4 2011-07-01 2011-07-01 false What are the reviewing official's responsibilities? 301-71.201 Section 301-71.201 Public Contracts and Property Management Federal... implements electronic scanning, the electronic travel claim includes scanned electronic images of such...

  7. Tuning the properties of conjugated polyelectrolytes and application in a biosensor platform

    DOEpatents

    Chen, Liaohai

    2004-05-18

    The present invention provides a method of detecting a biological agent including contacting a sample with a sensor including a polymer system capable of having an alterable measurable property from the group of luminescence, anisotropy, redox potential and uv/vis absorption, the polymer system including an ionic conjugated polymer and an electronically inert polyelectrolyte having a biological agent recognition element bound thereto, the electronically inert polyelectrolyte adapted for undergoing a conformational structural change upon exposure to a biological agent having affinity for binding to the recognition element bound to the electronically inert polyelectrolyte, and, detecting the detectable change in the alterable measurable property. A chemical moiety being the reaction product of (i) a polyelectrolyte monomer and (ii) a biological agent recognition element-substituted polyelectrolyte monomer is also provided.

  8. Investigation of the electronic, magnetic and optical properties of newest carbon allotrope

    NASA Astrophysics Data System (ADS)

    Kazemi, Samira; Moradian, Rostam

    2018-05-01

    We investigate triple properties of monolayer pentagon graphene that include electronic, magnetic and optical properties based on density functional theory (DFT). Our results show that in the electronic and magnetic properties this structure with a direct energy gap of about 2.2 eV along Γ - Γ direction and total magnetic moment of 0.0013 μB per unit cell is almost a non-magnetic semiconductor. Also, its optical properties show that if this allotrope used in solar cell technology, its efficiency in the low energy will be better, because, in the range of energy, its loss energy function and reflectivity will be minimum.

  9. Predicting the electronic properties of aqueous solutions from first-principles

    NASA Astrophysics Data System (ADS)

    Schwegler, Eric; Pham, Tuan Anh; Govoni, Marco; Seidel, Robert; Bradforth, Stephen; Galli, Giulia

    Predicting the electronic properties of aqueous liquids has been a long-standing challenge for quantum-mechanical methods. Yet it is a crucial step in understanding and predicting the key role played by aqueous solutions and electrolytes in a wide variety of emerging energy and environmental technologies, including battery and photoelectrochemical cell design. Here we propose an efficient and accurate approach to predict the electronic properties of aqueous solutions, based on the combination of first-principles methods and experimental validation using state-of-the-art spectroscopic measurements. We present results for the photoelectron spectra of a broad range of solvated ions, showing that first-principles molecular dynamics simulations and electronic structure calculations using dielectric hybrid functionals provide a quantitative description of their electronic properties, including excitation energies, of the solvent and solutes. The proposed computational framework is general and applicable to other liquids, thereby offering great promise in understanding and engineering solutions and liquid electrolytes for a variety of important energy technologies. Part of this work was performed under the auspices of the U.S. Department of Energy at LLNL under Contract DE-AC52-07A27344.

  10. On the Q-dependence of the lowest-order QED corrections and other properties of the ground 11S-states in the two-electron ions

    NASA Astrophysics Data System (ADS)

    Frolov, Alexei M.

    2015-10-01

    Formulas and expectation values which are need to determine the lowest-order QED corrections (∼α3) and corresponding recoil (or finite mass) corrections in the two-electron helium-like ions are presented. Other important properties of the two-electron ions are also determined to high accuracy, including the expectation values of the quasi-singular Vinti operator and < reN-2> and < ree-2> expectation values. Elastic scattering of fast electrons by the two-electron ions in the Born approximation is considered. Interpolation formulas are derived for the bound state properties of the two-electron ions as the function of the nuclear electric charge Q.

  11. Communication: Understanding molecular representations in machine learning: The role of uniqueness and target similarity

    NASA Astrophysics Data System (ADS)

    Huang, Bing; von Lilienfeld, O. Anatole

    2016-10-01

    The predictive accuracy of Machine Learning (ML) models of molecular properties depends on the choice of the molecular representation. Inspired by the postulates of quantum mechanics, we introduce a hierarchy of representations which meet uniqueness and target similarity criteria. To systematically control target similarity, we simply rely on interatomic many body expansions, as implemented in universal force-fields, including Bonding, Angular (BA), and higher order terms. Addition of higher order contributions systematically increases similarity to the true potential energy and predictive accuracy of the resulting ML models. We report numerical evidence for the performance of BAML models trained on molecular properties pre-calculated at electron-correlated and density functional theory level of theory for thousands of small organic molecules. Properties studied include enthalpies and free energies of atomization, heat capacity, zero-point vibrational energies, dipole-moment, polarizability, HOMO/LUMO energies and gap, ionization potential, electron affinity, and electronic excitations. After training, BAML predicts energies or electronic properties of out-of-sample molecules with unprecedented accuracy and speed.

  12. Thermoelectric Properties of Complex Oxide Heterostructures

    NASA Astrophysics Data System (ADS)

    Cain, Tyler Andrew

    Thermoelectrics are a promising energy conversion technology for power generation and cooling systems. The thermal and electrical properties of the materials at the heart of thermoelectric devices dictate conversion efficiency and technological viability. Studying the fundamental properties of potentially new thermoelectric materials is of great importance for improving device performance and understanding the electronic structure of materials systems. In this dissertation, investigations on the thermoelectric properties of a prototypical complex oxide, SrTiO3, are discussed. Hybrid molecular beam epitaxy (MBE) is used to synthesize La-doped SrTiO3 thin films, which exhibit high electron mobilities and large Seebeck coefficients resulting in large thermoelectric power factors at low temperatures. Large interfacial electron densities have been observed in SrTiO3/RTiO 3 (R=Gd,Sm) heterostructures. The thermoelectric properties of such heterostructures are investigated, including the use of a modulation doping approach to control interfacial electron densities. Low-temperature Seebeck coefficients of extreme electron-density SrTiO3 quantum wells are shown to provide insight into their electronic structure.

  13. Modern Possibilities for Calculating Some Properties of Molecules and Crystals from the Experimental Electron Density

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

    Stash, A.I.; Tsirelson, V.G.

    2005-03-01

    Methods for calculating some properties of molecules and crystals from the electron density reconstructed from a precise X-ray diffraction experiment using the multipole model are considered. These properties include, on the one hand, the characteristics of the electron density and the inner-crystal electrostatic field and, on the other hand, the local electronic energies (kinetic, potential, total), the exchange energy density, the electron-pair localization function, the localized-orbital locator, the effective crystal potential, and others. It is shown that the integration of these characteristics over pseudoatomic volumes bounded by the surfaces of the zero flux of the electron density gradient makes itmore » possible to characterize directly from an experiment the properties of molecules and crystals in terms of the atomic contributions. The computer program WinXPRO2004, realizing these possibilities, is briefly described.« less

  14. Electronic structure of aqueous solutions: Bridging the gap between theory and experiments.

    PubMed

    Pham, Tuan Anh; Govoni, Marco; Seidel, Robert; Bradforth, Stephen E; Schwegler, Eric; Galli, Giulia

    2017-06-01

    Predicting the electronic properties of aqueous liquids has been a long-standing challenge for quantum mechanical methods. However, it is a crucial step in understanding and predicting the key role played by aqueous solutions and electrolytes in a wide variety of emerging energy and environmental technologies, including battery and photoelectrochemical cell design. We propose an efficient and accurate approach to predict the electronic properties of aqueous solutions, on the basis of the combination of first-principles methods and experimental validation using state-of-the-art spectroscopic measurements. We present results of the photoelectron spectra of a broad range of solvated ions, showing that first-principles molecular dynamics simulations and electronic structure calculations using dielectric hybrid functionals provide a quantitative description of the electronic properties of the solvent and solutes, including excitation energies. The proposed computational framework is general and applicable to other liquids, thereby offering great promise in understanding and engineering solutions and liquid electrolytes for a variety of important energy technologies.

  15. Electronic structure of aqueous solutions: Bridging the gap between theory and experiments

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

    Pham, Tuan Anh; Govoni, Marco; Seidel, Robert

    Predicting the electronic properties of aqueous liquids has been a long-standing challenge for quantum mechanical methods. However, it is a crucial step in understanding and predicting the key role played by aqueous solutions and electrolytes in a wide variety of emerging energy and environmental technologies, including battery and photoelectrochemical cell design. We propose an efficient and accurate approach to predict the electronic properties of aqueous solutions, on the basis of the combination of first-principles methods and experimental validation using state-of-the-art spectroscopic measurements. We present results of the photoelectron spectra of a broad range of solvated ions, showing that first-principles molecularmore » dynamics simulations and electronic structure calculations using dielectric hybrid functionals provide a quantitative description of the electronic properties of the solvent and solutes, including excitation energies. The proposed computational framework is general and applicable to other liquids, thereby offering great promise in understanding and engineering solutions and liquid electrolytes for a variety of important energy technologies.« less

  16. MAVEN Observations of Dayside Peak Electron Densities in the Ionosphere of Mars

    NASA Astrophysics Data System (ADS)

    Vogt, M. F.; Withers, P.; Andersson, L.; Mahaffy, P. R.; Benna, M.; Elrod, M. K.; Connerney, J. E. P.; Espley, J. R.; Eparvier, F. G.; Jakosky, B. M.

    2016-12-01

    The peak electron density in the dayside Martian ionosphere is a valuable diagnostic of the state of the ionosphere. Its dependence on factors like the solar zenith angle, ionizing solar irradiance, neutral scale height, and electron temperature has been well studied. The MAVEN spacecraft's September 2015 "deep dip" orbits, in which the orbital periapsis is lowered to 120 km, provided our first opportunity since Viking to sample in situ a complete dayside electron density profiles including the main peak, and the first observations with contemporaneous comprehensive measurements of the local plasma and magnetic field properties. We have analyzed the peak electron density measurements from the MAVEN deep dip orbits and will discuss their variability with various ionospheric properties, including the proximity to regions of large crustal magnetic fields, and external drivers. We will also present observations of the electron temperature and atmospheric neutral and ion composition at the altitude of the peak electron density.

  17. Electronic structure of alloys

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

    Ehrenreich, H.; Schwartz, L.M.

    1976-01-01

    The description of electronic properties of binary substitutional alloys within the single particle approximation is reviewed. Emphasis is placed on a didactic exposition of the equilibrium properties of the transport and magnetic properties of such alloys. Topics covered include: multiple scattering theory; the single band alloy; formal extensions of the theory; the alloy potential; realistic model state densities; the s-d model; and the muffin tin model. 43 figures, 3 tables, 151 references. (GHT)

  18. Ab Initio Study of Electronic Structure, Elastic and Transport Properties of Fluoroperovskite LiBeF3

    NASA Astrophysics Data System (ADS)

    Benmhidi, H.; Rached, H.; Rached, D.; Benkabou, M.

    2017-04-01

    The aim of this work is to investigate the electronic, mechanical, and transport properties of the fluoroperovskite compound LiBeF3 by first-principles calculations using the full-potential linear muffin-tin orbital method based on density functional theory within the local density approximation. The independent elastic constants and related mechanical properties including the bulk modulus ( B), shear modulus ( G), Young's modulus ( E), and Poisson's ratio ( ν) have been studied, yielding the elastic moduli, shear wave velocities, and Debye temperature. According to the electronic properties, this compound is an indirect-bandgap material, in good agreement with available theoretical data. The electron effective mass, hole effective mass, and energy bandgaps with their volume and pressure dependence are investigated for the first time.

  19. Molecules with enhanced electronic polarizabilities based on defect-like states in conjugated polymers

    NASA Technical Reports Server (NTRS)

    Beratan, David N. (Inventor)

    1991-01-01

    Highly conjugated organic polymers typically have large non-resonant electronic susceptibilities, which give the molecules unusual optical properties. To enhance these properties, defects are introduced into the polymer chain. Examples include light doping of the conjugated polymer and synthesis, conjugated polymers which incorporate either electron donating or accepting groups, and conjugated polymers which contain a photoexcitable species capable of reversibly transferring its electron to an acceptor. Such defects in the chain permit enhancement of the second hyperpolarizability by at least an order of magnitude.

  20. Machine learning of molecular electronic properties in chemical compound space

    NASA Astrophysics Data System (ADS)

    Montavon, Grégoire; Rupp, Matthias; Gobre, Vivekanand; Vazquez-Mayagoitia, Alvaro; Hansen, Katja; Tkatchenko, Alexandre; Müller, Klaus-Robert; Anatole von Lilienfeld, O.

    2013-09-01

    The combination of modern scientific computing with electronic structure theory can lead to an unprecedented amount of data amenable to intelligent data analysis for the identification of meaningful, novel and predictive structure-property relationships. Such relationships enable high-throughput screening for relevant properties in an exponentially growing pool of virtual compounds that are synthetically accessible. Here, we present a machine learning model, trained on a database of ab initio calculation results for thousands of organic molecules, that simultaneously predicts multiple electronic ground- and excited-state properties. The properties include atomization energy, polarizability, frontier orbital eigenvalues, ionization potential, electron affinity and excitation energies. The machine learning model is based on a deep multi-task artificial neural network, exploiting the underlying correlations between various molecular properties. The input is identical to ab initio methods, i.e. nuclear charges and Cartesian coordinates of all atoms. For small organic molecules, the accuracy of such a ‘quantum machine’ is similar, and sometimes superior, to modern quantum-chemical methods—at negligible computational cost.

  1. Topological properties of the electron density of solids and molecules. Recent developments in Oviedo.

    PubMed

    Luaña, Víctor; Costales, Aurora; Mori-Sánchez, Paula; Blanco, Miguel A; Martín Pendás, A

    2004-09-01

    Some of the latest advances in the analysis of electron density are reviewed, including: (a) topological indices that provide a useful characterization of the global properties of the density; (b) specific results on some prototypical metal and low heteropolarity systems; and (c) calculation of the local curvature of the interatomic surface.

  2. Dynamical properties of magnetized two-dimensional one-component plasma

    NASA Astrophysics Data System (ADS)

    Dubey, Girija S.; Gumbs, Godfrey; Fessatidis, Vassilios

    2018-05-01

    Molecular dynamics simulation are used to examine the effect of a uniform perpendicular magnetic field on a two-dimensional interacting electron system. In this simulation we include the effect of the magnetic field classically through the Lorentz force. Both the Coulomb and the magnetic forces are included directly in the electron dynamics to study their combined effect on the dynamical properties of the 2D system. Results are presented for the velocity autocorrelation function and the diffusion constants in the presence and absence of an external magnetic field. Our simulation results clearly show that the external magnetic field has an effect on the dynamical properties of the system.

  3. 41 CFR 102-118.60 - To what extent must my agency use electronic commerce?

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... agency use electronic commerce? 102-118.60 Section 102-118.60 Public Contracts and Property Management... Services § 102-118.60 To what extent must my agency use electronic commerce? Your agency must use electronic commerce in all areas of your transportation program. This includes the use of electronic systems...

  4. 41 CFR 102-118.60 - To what extent must my agency use electronic commerce?

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... agency use electronic commerce? 102-118.60 Section 102-118.60 Public Contracts and Property Management... Services § 102-118.60 To what extent must my agency use electronic commerce? Your agency must use electronic commerce in all areas of your transportation program. This includes the use of electronic systems...

  5. 41 CFR 102-118.60 - To what extent must my agency use electronic commerce?

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... agency use electronic commerce? 102-118.60 Section 102-118.60 Public Contracts and Property Management... Services § 102-118.60 To what extent must my agency use electronic commerce? Your agency must use electronic commerce in all areas of your transportation program. This includes the use of electronic systems...

  6. 41 CFR 102-118.60 - To what extent must my agency use electronic commerce?

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... agency use electronic commerce? 102-118.60 Section 102-118.60 Public Contracts and Property Management... Services § 102-118.60 To what extent must my agency use electronic commerce? Your agency must use electronic commerce in all areas of your transportation program. This includes the use of electronic systems...

  7. 41 CFR 102-118.60 - To what extent must my agency use electronic commerce?

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... agency use electronic commerce? 102-118.60 Section 102-118.60 Public Contracts and Property Management... Services § 102-118.60 To what extent must my agency use electronic commerce? Your agency must use electronic commerce in all areas of your transportation program. This includes the use of electronic systems...

  8. The physics and chemistry of graphene-on-surfaces.

    PubMed

    Zhao, Guoke; Li, Xinming; Huang, Meirong; Zhen, Zhen; Zhong, Yujia; Chen, Qiao; Zhao, Xuanliang; He, Yijia; Hu, Ruirui; Yang, Tingting; Zhang, Rujing; Li, Changli; Kong, Jing; Xu, Jian-Bin; Ruoff, Rodney S; Zhu, Hongwei

    2017-07-31

    Graphene has demonstrated great potential in next-generation electronics due to its unique two-dimensional structure and properties including a zero-gap band structure, high electron mobility, and high electrical and thermal conductivity. The integration of atom-thick graphene into a device always involves its interaction with a supporting substrate by van der Waals forces and other intermolecular forces or even covalent bonding, and this is critical to its real applications. Graphene films on different surfaces are expected to exhibit significant differences in their properties, which lead to changes in their morphology, electronic structure, surface chemistry/physics, and surface/interface states. Therefore, a thorough understanding of the surface/interface properties is of great importance. In this review, we describe the major "graphene-on-surface" structures and examine the roles of their properties and related phenomena in governing the overall performance for specific applications including optoelectronics, surface catalysis, anti-friction and superlubricity, and coatings and composites. Finally, perspectives on the opportunities and challenges of graphene-on-surface systems are discussed.

  9. Electronic structure and spectra of the RbHe van der Waals system including spin orbit interaction

    NASA Astrophysics Data System (ADS)

    Dhiflaoui, Jamila; Bejaoui, Mohamed; Berriche, Hamid

    2017-12-01

    The potential energy interaction, the spectroscopic properties and dipole functions of the RbHe van der Waals dimer have been investigated. We used a one-electron pseudopotential approach and large Gaussian basis sets to represent the two atoms Rb and He. The Rb+ core and the electron-He interactions were replaced by semi-local pseudopotentials and a core-core interaction is included. Therefore, the number of active electrons of RbHe is reduced to only one electron. Consequently, the potential energy curves and dipole moments for many electronic states dissociating into Rb(5s,5p,4d,6s,6p,5d,7s)+He are performed at the SCF level. In addition, the spin-orbit coupling is included in the calculation. The Rb+He interaction, in its ground state, is taken from accurate CCSD (T) calculations and fitted to an analytical expression for a better description of the potential in all internuclear ranges. The spectroscopic properties of the RbHe electronic states are extracted. The comparison of these constants has shown a very good agreement for the ground state as well as for the lower excited states when compared with existing theoretical and experimental studies.

  10. Study on processing immiscible materials in zero gravity

    NASA Technical Reports Server (NTRS)

    Reger, J. L.; Mendelson, R. A.

    1975-01-01

    An experimental investigation was conducted to evaluate mixing immiscible metal combinations under several process conditions. Under one-gravity, these included thermal processing, thermal plus electromagnetic mixing, and thermal plus acoustic mixing. The same process methods were applied during free fall on the MSFC drop tower facility. The design is included of drop tower apparatus to provide the electromagnetic and acoustic mixing equipment, and a thermal model was prepared to design the specimen and cooling procedure. Materials systems studied were Ca-La, Cd-Ga and Al-Bi; evaluation of the processed samples included the morphology and electronic property measurements. The morphology was developed using optical and scanning electron microscopy and microprobe analyses. Electronic property characterization of the superconducting transition temperatures were made using an impedance change-tuned coil method.

  11. Development and Application of Explicitly Correlated Wave Function Based Methods for the Investigation of Optical Properties of Semiconductor Nanomaterials

    NASA Astrophysics Data System (ADS)

    Elward, Jennifer Mary

    Semiconductor nanoparticles, or quantum dots (QDs), are well known to have very unique optical and electronic properties. These properties can be controlled and tailored as a function of several influential factors, including but not limited to the particle size and shape, effect of composition and heterojunction as well as the effect of ligand on the particle surface. This customizable nature leads to extensive experimental and theoretical research on the capabilities of these quantum dots for many application purposes. However, in order to be able to understand and thus further the development of these materials, one must first understand the fundamental interaction within these nanoparticles. In this thesis, I have developed a theoretical method which is called electron-hole explicitly correlated Hartee-Fock (eh-XCHF). It is a variational method for solving the electron-hole Schrodinger equation and has been used in this work to study electron-hole interaction in semiconductor quantum dots. The method was benchmarked with respect to a parabolic quantum dot system, and ground state energy and electron-hole recombination probability were computed. Both of these properties were found to be in good agreement with expected results. Upon successful benchmarking, I have applied the eh-XCHF method to study optical properties of several quantum dot systems including the effect of dot size on exciton binding energy and recombination probability in a CdSe quantum dot, the effect of shape on a CdSe quantum dot, the effect of heterojunction on a CdSe/ZnS quantum dot and the effect of quantum dot-biomolecule interaction within a CdSe-firefly Luciferase protein conjugate system. As metrics for assessing the effect of these influencers on the electron-hole interaction, the exciton binding energy, electron-hole recombination probability and the average electron-hole separation distance have been computed. These excitonic properties have been found to be strongly infuenced by the changing composition of the particle. It has also been found through this work that the explicitly correlated method performs very well when computing these properties as it provides a feasible computational route to compare to both experimental and other theoretical results.

  12. Dynamic defect correlations dominate activated electronic transport in SrTiO3

    PubMed Central

    Snijders, Paul C.; Şen, Cengiz; McConnell, Michael P.; Ma, Ying-Zhong; May, Andrew F.; Herklotz, Andreas; Wong, Anthony T.; Ward, T. Zac

    2016-01-01

    Strontium titanate (SrTiO3, STO) is a critically important material for the study of emergent electronic phases in complex oxides, as well as for the development of applications based on their heterostructures. Despite the large body of knowledge on STO, there are still many uncertainties regarding the role of defects in the properties of STO, including their influence on ferroelectricity in bulk STO and ferromagnetism in STO-based heterostructures. We present a detailed analysis of the decay of persistent photoconductivity in STO single crystals with defect concentrations that are relatively low but significantly affect their electronic properties. The results show that photo-activated electron transport cannot be described by a superposition of the properties due to independent point defects as current models suggest but is, instead, governed by defect complexes that interact through dynamic correlations. These results emphasize the importance of defect correlations for activated electronic transport properties of semiconducting and insulating perovskite oxides. PMID:27443503

  13. Dynamic defect correlations dominate activated electronic transport in SrTiO 3

    DOE PAGES

    Snijders, Paul C.; Sen, Cengiz; McConnell, Michael P.; ...

    2016-07-22

    Strontium titanate (SrTiO 3, STO) is a critically important material for the study of emergent electronic phases in complex oxides, as well as for the development of applications based on their heterostructures. Despite the large body of knowledge on STO, there are still many uncertainties regarding the role of defects in the properties of STO, including their influence on ferroelectricity in bulk STO and ferromagnetism in STO-based heterostructures. In this paper, we present a detailed analysis of the decay of persistent photoconductivity in STO single crystals with defect concentrations that are relatively low but significantly affect their electronic properties. Themore » results show that photo-activated electron transport cannot be described by a superposition of the properties due to independent point defects as current models suggest but is, instead, governed by defect complexes that interact through dynamic correlations. In conclusion, these results emphasize the importance of defect correlations for activated electronic transport properties of semiconducting and insulating perovskite oxides.« less

  14. Understanding individual defects in CdTe thin-film solar cells via STEM: From atomic structure to electrical activity

    DOE PAGES

    Li, Chen; Poplawsky, Jonathan; Yan, Yanfa; ...

    2017-07-01

    Here in this paper we review a systematic study of the structure-property correlations of a series of defects in CdTe solar cells. A variety of experimental methods, including aberration-corrected scanning transmission electron microscopy, electron energy loss spectroscopy, energy dispersive X-ray spectroscopy, and electron-beam-induced current have been combined with density-functional theory. The research traces the connections between the structures and electrical activities of individual defects including intra-grain partial dislocations, grain boundaries and the CdTe/CdS interface. The interpretations of the physical origin underlying the structure-property correlation provide insights that should further the development of future CdTe solar cells.

  15. Understanding individual defects in CdTe thin-film solar cells via STEM: From atomic structure to electrical activity

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

    Li, Chen; Poplawsky, Jonathan; Yan, Yanfa

    Here in this paper we review a systematic study of the structure-property correlations of a series of defects in CdTe solar cells. A variety of experimental methods, including aberration-corrected scanning transmission electron microscopy, electron energy loss spectroscopy, energy dispersive X-ray spectroscopy, and electron-beam-induced current have been combined with density-functional theory. The research traces the connections between the structures and electrical activities of individual defects including intra-grain partial dislocations, grain boundaries and the CdTe/CdS interface. The interpretations of the physical origin underlying the structure-property correlation provide insights that should further the development of future CdTe solar cells.

  16. Communication: Multiple-property-based diabatization for open-shell van der Waals molecules

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

    Karman, Tijs; Avoird, Ad van der; Groenenboom, Gerrit C., E-mail: gerritg@theochem.ru.nl

    2016-03-28

    We derive a new multiple-property-based diabatization algorithm. The transformation between adiabatic and diabatic representations is determined by requiring a set of properties in both representations to be related by a similarity transformation. This set of properties is determined in the adiabatic representation by rigorous electronic structure calculations. In the diabatic representation, the same properties are determined using model diabatic states defined as products of undistorted monomer wave functions. This diabatic model is generally applicable to van der Waals molecules in arbitrary electronic states. Application to locating seams of conical intersections and collisional transfer of electronic excitation energy is demonstrated formore » O{sub 2} − O{sub 2} in low-lying excited states. Property-based diabatization for this test system included all components of the electric quadrupole tensor, orbital angular momentum, and spin-orbit coupling.« less

  17. Vacancy effects on the electronic and structural properties pentacene

    NASA Astrophysics Data System (ADS)

    Laraib, Iflah; Janotti, Anderson

    Defects in organic crystals are likely to affect charge transport in organic electronic devices. Vacancies can create lattice distortions and modify electronic states associated with the molecules in its surrounding. Spectroscopy experiments indicate that molecular vacancies trap charge carriers. Experimental characterization of individual defects is challenging and unambiguous. Here we use density functional calculations including van der Waals interactions in a supercell approach to study the single vacancy in pentacene, a prototype organic semiconductor. We determine formation energies, local lattice relaxations, and discuss how vacancies locally distort the lattice and affect the electronic properties of the host organic semiconductor.

  18. Issues in Electronic Publishing.

    ERIC Educational Resources Information Center

    Meadow, Charles T.

    1997-01-01

    Discusses issues related to electronic publishing. Topics include writing; reading; production, distribution, and commerce; copyright and ownership of intellectual property; archival storage; technical obsolescence; control of content; equality of access; and cultural changes. (Author/LRW)

  19. Final Scientific/Technical Report (DE-FG02-05ER46201)

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

    Car, Roberto

    The research supported by this grant focused on the quantum mechanical theory of the electrons in materials and molecules. Progress was made in dealing with electronic correlation effects in the ground state energy of molecular systems, and with topological concepts to classify the electronic state of molecules and materials, including excitation and transport properties. The physical and chemical properties of molecules and materials derive from their electronic structure, but the latter cannot be calculated exactly even with the most powerful computers because the computational cost of solving the exact equations of quantum mechanics increases exponentially with the number of electrons.more » The exponential cost originates from the correlations among the electrons that repel each other via Coulombic forces. In this project we have developed a new functional approximation for the ground state electronic energy that includes explicitly, and in a controllable way, the effects of the interelectronic correlations. In addition we have further developed topological concepts for classifying the electronic states of periodic ring molecules and solids. Topological concepts are very powerful because they allow us to predict subtle properties of materials and molecules using very general geometrical properties of the electron wavefunctions that do not depend on the quantitative details of the electronic interactions, which are very difficult to calculate with high accuracy. The development of a new class of controlled functional approximations for the ground state energy of molecules and materials was the main goal of the project. It has been fulfilled with the formulation of the occupation-probabilities natural orbital functional theory (OP-NOFT). This approach introduces new theoretical concepts but practical application has proved to be harder than anticipated. So far it has been utilized only at its lowest level of approximation in the context of relatively small molecules (with up to 16 atoms). The study of topological properties of the electron wavefunctions in materials was not proposed in the original proposal but was prompted during the funding period by our interaction with leading experimental groups in materials chemistry and physics at Princeton University.« less

  20. 1D Piezoelectric Material Based Nanogenerators: Methods, Materials and Property Optimization

    PubMed Central

    Li, Xing; Sun, Mei; Wei, Xianlong; Shan, Chongxin

    2018-01-01

    Due to the enhanced piezoelectric properties, excellent mechanical properties and tunable electric properties, one-dimensional (1D) piezoelectric materials have shown their promising applications in nanogenerators (NG), sensors, actuators, electronic devices etc. To present a clear view about 1D piezoelectric materials, this review mainly focuses on the characterization and optimization of the piezoelectric properties of 1D nanomaterials, including semiconducting nanowires (NWs) with wurtzite and/or zinc blend phases, perovskite NWs and 1D polymers. Specifically, the piezoelectric coefficients, performance of single NW-based NG and structure-dependent electromechanical properties of 1D nanostructured materials can be respectively investigated through piezoresponse force microscopy, atomic force microscopy and the in-situ scanning/transmission electron microcopy. Along with the introduction of the mechanism and piezoelectric properties of 1D semiconductor, perovskite materials and polymers, their performance improvement strategies are summarized from the view of microstructures, including size-effect, crystal structure, orientation and defects. Finally, the extension of 1D piezoelectric materials in field effect transistors and optoelectronic devices are simply introduced. PMID:29570639

  1. Delocalization error and "functional tuning" in Kohn-Sham calculations of molecular properties.

    PubMed

    Autschbach, Jochen; Srebro, Monika

    2014-08-19

    Kohn-Sham theory (KST) is the "workhorse" of numerical quantum chemistry. This is particularly true for first-principles calculations of ground- and excited-state properties for larger systems, including electronic spectra, electronic dynamic and static linear and higher order response properties (including nonlinear optical (NLO) properties), conformational or dynamic averaging of spectra and response properties, or properties that are affected by the coupling of electron and nuclear motion. This Account explores the sometimes dramatic impact of the delocalization error (DE) and possible benefits from the use of long-range corrections (LC) and "tuning" of functionals in KST calculations of molecular ground-state and response properties. Tuning refers to a nonempirical molecule-specific determination of adjustable parameters in functionals to satisfy known exact conditions, for instance, that the energy of the highest occupied molecular orbital (HOMO) should be equal to the negative vertical ionization potential (IP) or that the energy as a function of fractional electron numbers should afford straight-line segments. The presentation is given from the viewpoint of a chemist interested in computations of a variety of molecular optical and spectroscopic properties and of a theoretician developing methods for computing such properties with KST. In recent years, the use of LC functionals, functional tuning, and quantifying the DE explicitly have provided valuable insight regarding the performance of KST for molecular properties. We discuss a number of different molecular properties, with examples from recent studies from our laboratory and related literature. The selected properties probe different aspects of molecular electronic structure. Electric field gradients and hyperfine coupling constants can be exquisitely sensitive to the DE because it affects the ground-state electron density and spin density distributions. For π-conjugated molecules, it is shown how the DE manifests itself either in too strong or too weak delocalization of localized molecular orbitals (LMOs). Optical rotation is an electric-magnetic linear response property that is calculated in a similar fashion as the electric polarizability, but it is more sensitive to approximations and can benefit greatly from tuning and small DE. Hyperpolarizabilities of π-conjugated "push-pull" systems are examples of NLO properties that can be greatly improved by tuning of range-separated exchange (RSE) functionals, in part due to improved charge-transfer excitation energies. On-going work on band gap predictions is also mentioned. The findings may provide clues for future improvements of KST because different molecular properties exhibit varying sensitivity to approximations in the electronic structure model. The utility of analyzing molecular properties and the impact of the DE in terms of LMOs, representing "chemist's orbitals" such as individual lone pairs and bonds, is highlighted.

  2. Relationship between electronic properties and drug activity of seven quinoxaline compounds: A DFT study

    NASA Astrophysics Data System (ADS)

    Behzadi, Hadi; Roonasi, Payman; Assle taghipour, Khatoon; van der Spoel, David; Manzetti, Sergio

    2015-07-01

    The quantum chemical calculations at the DFT/B3LYP level of theory were carried out on seven quinoxaline compounds, which have been synthesized as anti-Mycobacterium tuberculosis agents. Three conformers were optimized for each compound and the lowest energy structure was found and used in further calculations. The electronic properties including EHOMO, ELUMO and related parameters as well as electron density around oxygen and nitrogen atoms were calculated for each compound. The relationship between the calculated electronic parameters and biological activity of the studied compounds were investigated. Six similar quinoxaline derivatives with possible more drug activity were suggested based on the calculated electronic descriptors. A mechanism was proposed and discussed based on the calculated electronic parameters and bond dissociation energies.

  3. Structural and electronic properties of double-walled boron nitride nanocones

    NASA Astrophysics Data System (ADS)

    Brito, E.; Silva, T. S.; Guerra, T.; Leite, L.; Azevedo, S.; Freitas, A.; Kaschny, J. R.

    2018-01-01

    First principles calculations were applied to study the structural and electronic properties of different configurations of double-walled boron nitride nanocones with a disclination angle of 60°. The analysis includes different rotation angles, distance between apexes, as well as distinct types of antiphase boundaries. The calculations indicate that the non-rotated configuration of double-walled nanocone with a defective line composed by C and N atoms, forming C-N bonds, is the most stable configuration. It was found that the yam angle, apexes distance and defective line composition present significant influence on the electronic properties of such structures. Moreover, analyzing the spin charge density, for the electronic states near the Fermi level, it was also found that the configuration with a defective line containing C atoms presents a net magnetic moment.

  4. Inverse Perovskites - A New Platform For 3D Dirac Electron Physics

    NASA Astrophysics Data System (ADS)

    Rost, A. W.; Kim, J.; Shota, S.; Hayama, K.; Abdolazimi, V.; Bruin, J. A. N.; Muehle, C.; Schnyder, A.; Yaresko, A. N.; Nuss, J.; Takagi, H.

    3D Dirac semimetals show a wealth of phenomena including ultrahigh mobility, extreme transverse magnetoresistance and potential for negative longitudinal magnetoresistance. Furthermore, by introducing a gap these are often found to be topological crystalline insulators. Here, I will introduce our experiments on a new family of 3D Dirac materials - the inverse perovskites A3BO (A =Ca,Sr,Eu/B =Pb,Sn). These open up the possibility to chemically control the properties of Dirac electrons including (i) the anisotropy of the Dirac dispersion, (ii) role of spin orbit coupling, and (iii) magnetism. Our physical property measurements show all (Ca/Sr)3(Pb/Sn)O compounds host Dirac electrons at the Fermi energy with no other bands crossing EF. Quantum oscillations unveil small Fermi surfaces (frequencies <5 T) and light carriers (<0.02 me) only consistent with Dirac electrons. With the successful synthesis of Sr3Pb0.5Sn0.5O this group of materials therefore offers a unique chemical control over the physical properties of 3D Dirac electrons. Crucially, Eu3(Pb/Sn)O compounds allow for the introduction of magnetism. I will discuss the implications of this in particular with respect to surface states in these topological crystalline insulators.

  5. Graphene-Based Flexible and Stretchable Electronics.

    PubMed

    Jang, Houk; Park, Yong Ju; Chen, Xiang; Das, Tanmoy; Kim, Min-Seok; Ahn, Jong-Hyun

    2016-06-01

    Graphene provides outstanding properties that can be integrated into various flexible and stretchable electronic devices in a conventional, scalable fashion. The mechanical, electrical, and optical properties of graphene make it an attractive candidate for applications in electronics, energy-harvesting devices, sensors, and other systems. Recent research progress on graphene-based flexible and stretchable electronics is reviewed here. The production and fabrication methods used for target device applications are first briefly discussed. Then, the various types of flexible and stretchable electronic devices that are enabled by graphene are discussed, including logic devices, energy-harvesting devices, sensors, and bioinspired devices. The results represent important steps in the development of graphene-based electronics that could find applications in the area of flexible and stretchable electronics. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  6. New materials graphyne, graphdiyne, graphone, and graphane: review of properties, synthesis, and application in nanotechnology.

    PubMed

    Peng, Qing; Dearden, Albert K; Crean, Jared; Han, Liang; Liu, Sheng; Wen, Xiaodong; De, Suvranu

    2014-01-01

    Plenty of new two-dimensional materials including graphyne, graphdiyne, graphone, and graphane have been proposed and unveiled after the discovery of the "wonder material" graphene. Graphyne and graphdiyne are two-dimensional carbon allotropes of graphene with honeycomb structures. Graphone and graphane are hydrogenated derivatives of graphene. The advanced and unique properties of these new materials make them highly promising for applications in next generation nanoelectronics. Here, we briefly review their properties, including structural, mechanical, physical, and chemical properties, as well as their synthesis and applications in nanotechnology. Graphyne is better than graphene in directional electronic properties and charge carriers. With a band gap and magnetism, graphone and graphane show important applications in nanoelectronics and spintronics. Because these materials are close to graphene and will play important roles in carbon-based electronic devices, they deserve further, careful, and thorough studies for nanotechnology applications.

  7. New materials graphyne, graphdiyne, graphone, and graphane: review of properties, synthesis, and application in nanotechnology

    PubMed Central

    Peng, Qing; Dearden, Albert K; Crean, Jared; Han, Liang; Liu, Sheng; Wen, Xiaodong; De, Suvranu

    2014-01-01

    Plenty of new two-dimensional materials including graphyne, graphdiyne, graphone, and graphane have been proposed and unveiled after the discovery of the “wonder material” graphene. Graphyne and graphdiyne are two-dimensional carbon allotropes of graphene with honeycomb structures. Graphone and graphane are hydrogenated derivatives of graphene. The advanced and unique properties of these new materials make them highly promising for applications in next generation nanoelectronics. Here, we briefly review their properties, including structural, mechanical, physical, and chemical properties, as well as their synthesis and applications in nanotechnology. Graphyne is better than graphene in directional electronic properties and charge carriers. With a band gap and magnetism, graphone and graphane show important applications in nanoelectronics and spintronics. Because these materials are close to graphene and will play important roles in carbon-based electronic devices, they deserve further, careful, and thorough studies for nanotechnology applications. PMID:24808721

  8. Materials Characterization of Additively Manufactured Components for Rocket Propulsion

    NASA Technical Reports Server (NTRS)

    Carter, Robert; Draper, Susan; Locci, Ivan; Lerch, Bradley; Ellis, David; Senick, Paul; Meyer, Michael; Free, James; Cooper, Ken; Jones, Zachary

    2015-01-01

    To advance Additive Manufacturing (AM) technologies for production of rocket propulsion components the NASA Glenn Research Center (GRC) is applying state of the art characterization techniques to interrogate microstructure and mechanical properties of AM materials and components at various steps in their processing. The materials being investigated for upper stage rocket engines include titanium, copper, and nickel alloys. Additive manufacturing processes include laser powder bed, electron beam powder bed, and electron beam wire fed processes. Various post build thermal treatments, including Hot Isostatic Pressure (HIP), have been studied to understand their influence on microstructure, mechanical properties, and build density. Micro-computed tomography, electron microscopy, and mechanical testing in relevant temperature environments has been performed to develop relationships between build quality, microstructure, and mechanical performance at temperature. A summary of GRC's Additive Manufacturing roles and experimental findings will be presented.

  9. Material Characterization of Additively Manufactured Components for Rocket Propulsion

    NASA Technical Reports Server (NTRS)

    Carter, Robert; Draper, Susan; Locci, Ivan; Lerch, Bradley; Ellis, David; Senick, Paul; Meyer, Michael; Free, James; Cooper, Ken; Jones, Zachary

    2015-01-01

    To advance Additive Manufacturing (AM) technologies for production of rocket propulsion components the NASA Glenn Research Center (GRC) is applying state of the art characterization techniques to interrogate microstructure and mechanical properties of AM materials and components at various steps in their processing. The materials being investigated for upper stage rocket engines include titanium, copper, and nickel alloys. Additive manufacturing processes include laser powder bed, electron beam powder bed, and electron beam wire fed processes. Various post build thermal treatments, including Hot Isostatic Pressure (HIP), have been studied to understand their influence on microstructure, mechanical properties, and build density. Micro-computed tomography, electron microscopy, and mechanical testing in relevant temperature environments has been performed to develop relationships between build quality, microstructure, and mechanical performance at temperature. A summary of GRCs Additive Manufacturing roles and experimental findings will be presented.

  10. Tailoring the Electrochemical Properties of Carbon Nanotube Modified Indium Tin Oxide via in Situ Grafting of Aryl Diazonium.

    PubMed

    Hicks, Jacqueline M; Wong, Zhi Yi; Scurr, David J; Silman, Nigel; Jackson, Simon K; Mendes, Paula M; Aylott, Jonathan W; Rawson, Frankie J

    2017-05-23

    Our ability to tailor the electronic properties of surfaces by nanomodification is paramount for various applications, including development of sensing, fuel cell, and solar technologies. Moreover, in order to improve the rational design of conducting surfaces, an improved understanding of structure/function relationships of nanomodifications and effect they have on the underlying electronic properties is required. Herein, we report on the tuning and optimization of the electrochemical properties of indium tin oxide (ITO) functionalized with single-walled carbon nanotubes (SWCNTs). This was achieved by controlling in situ grafting of aryl amine diazonium films on the nanoscale which were used to covalently tether SWCNTs. The structure/function relationship of these nanomodifications on the electronic properties of ITO was elucidated via time-of-flight secondary ion mass spectrometry and electrochemical and physical characterization techniques which has led to new mechanistic insights into the in situ grafting of diazonium. We discovered that the connecting bond is a nitro group which is covalently linked to a carbon on the aryl amine. The increased understanding of the surface chemistry gained through these studies enabled us to fabricate surfaces with optimized electron transfer kinetics. The knowledge gained from these studies allows for the rational design and tuning of the electronic properties of ITO-based conducting surfaces important for development of various electronic applications.

  11. Thermophysical properties of simple liquid metals: A brief review of theory

    NASA Technical Reports Server (NTRS)

    Stroud, David

    1993-01-01

    In this paper, we review the current theory of the thermophysical properties of simple liquid metals. The emphasis is on thermodynamic properties, but we also briefly discuss the nonequilibrium properties of liquid metals. We begin by defining a 'simple liquid metal' as one in which the valence electrons interact only weakly with the ionic cores, so that the interaction can be treated by perturbation theory. We then write down the equilibrium Hamiltonian of a liquid metal as a sum of five terms: the bare ion-ion interaction, the electron-electron interaction, the bare electron-ion interaction, and the kinetic energies of electrons and ions. Since the electron-ion interaction can be treated by perturbation, the electronic part contributes in two ways to the Helmholtz free energy: it gives a density-dependent term which is independent of the arrangement of ions, and it acts to screen the ion-ion interaction, giving rise to effective ion-ion pair potentials which are density-dependent, in general. After sketching the form of a typical pair potential, we briefly enumerate some methods for calculating the ionic distribution function and hence the Helmholtz free energy of the liquid: monte Carlo simulations, molecular dynamics simulations, and thermodynamic perturbation theory. The final result is a general expression for the Helmholtz free energy of the liquid metal. It can be used to calculate a wide range of thermodynamic properties of simple metal liquids, which we enumerate. They include not only a range of thermodynamic coefficients of both metals and alloys, but also many aspects of the phase diagram, including freezing curves of pure elements and phase diagrams of liquid alloys (including liquidus and solidus curves). We briefly mention some key discoveries resulting from previous applications of this method, and point out that the same methods work for other materials not normally considered to be liquid metals (such as colloidal suspensions, in which the suspended microspheres behave like ions screened by the salt solution in which they are suspended). We conclude with a brief discussion of some non-equilibrium (i.e., transport) properties which can be treated by an extension of these methods. These include electrical resistivity, thermal conductivity, viscosity, atomic self-diffusion coefficients, concentration diffusion coefficients in alloys, surface tension and thermal emissivity. Finally, we briefly mention two methods by which the theory might be extended to non-simple liquid metals: these are empirical techniques (i.e., empirical two- and three-body potentials), and numerical many-body approaches. Both may be potentially applicable to extremely complex systems, such as nonstoichiometric liquid semiconductor alloys.

  12. High Temperature Electronics for Intelligent Harsh Environment Sensors

    NASA Technical Reports Server (NTRS)

    Evans, Laura J.

    2008-01-01

    The development of intelligent instrumentation systems is of high interest in both public and private sectors. In order to obtain this ideal in extreme environments (i.e., high temperature, extreme vibration, harsh chemical media, and high radiation), both sensors and electronics must be developed concurrently in order that the entire system will survive for extended periods of time. The semiconductor silicon carbide (SiC) has been studied for electronic and sensing applications in extreme environment that is beyond the capability of conventional semiconductors such as silicon. The advantages of SiC over conventional materials include its near inert chemistry, superior thermomechanical properties in harsh environments, and electronic properties that include high breakdown voltage and wide bandgap. An overview of SiC sensors and electronics work ongoing at NASA Glenn Research Center (NASA GRC) will be presented. The main focus will be two technologies currently being investigated: 1) harsh environment SiC pressure transducers and 2) high temperature SiC electronics. Work highlighted will include the design, fabrication, and application of SiC sensors and electronics, with recent advancements in state-of-the-art discussed as well. These combined technologies are studied for the goal of developing advanced capabilities for measurement and control of aeropropulsion systems, as well as enhancing tools for exploration systems.

  13. Electronic and optical properties of novel carbon allotropes

    DOE PAGES

    Wang, Zhanyu; Dong, F.; Shen, B.; ...

    2016-01-22

    The vibrational properties, electronic structures and optical properties of novel carbon allotropes, such as monolayer penta-graphene (PG), double-layer PG and T12-carbon, were studied by first-principles calculations. Results of phonon calculations demonstrate that these exotic carbon allotropes are dynamically stable. The bulk T12 phase is an indirect-gap semiconductor having a quasiparticle (QP) bandgap of ~5.19 eV. When the bulk material transforms to a two-dimensional (2D) phase, the monolayer and double-layer PG become quasi-direct gap semiconductors with smaller QP bandgaps of ~4.48 eV and ~3.67 eV, respectively. Furthermore, the partial charge density analysis indicates that the 2D phases retain part of themore » electronic characteristics of the T12 phase. The linear photon energy-dependent dielectric functions and related optical properties including refractive index, extinction coefficient, absorption spectrum, reflectivity, and energy-loss spectrum were also computed and discussed. Additionally, the chemical stability of monolayer PG and the electronic and optical properties of double-side hydrogenated monolayer PG were also investigated. Furthermore, the results obtained from our calculations are beneficial to practical applications of these exotic carbon allotropes in optoelectronics and electronics.« less

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

    Sawtelle, S.M.

    The determination of the electron transfer properties of gold, tin, and titanium compounds using electrochemical and spectroelectrochemical techniques is the focus of this dissertation. The investigations of the gold compounds include the determination of the properties of Au[PR[sub 3

  15. DNA Nucleotides Detection via capacitance properties of Graphene

    NASA Astrophysics Data System (ADS)

    Khadempar, Nahid; Berahman, Masoud; Yazdanpanah, Arash

    2016-05-01

    In the present paper a new method is suggested to detect the DNA nucleotides on a first-principles calculation of the electronic features of DNA bases which chemisorbed to a graphene sheet placed between two gold electrodes in a contact-channel-contact system. The capacitance properties of graphene in the channel are surveyed using non-equilibrium Green's function coupled with the Density Functional Theory. Thus, the capacitance properties of graphene are theoretically investigated in a biological environment, and, using a novel method, the effect of the chemisorbed DNA nucleotides on electrical charges on the surface of graphene is deciphered. Several parameters in this method are also extracted including Electrostatic energy, Induced density, induced electrostatic potential, Electron difference potential and Electron difference density. The qualitative and quantitative differences among these parameters can be used to identify DNA nucleotides. Some of the advantages of this approach include its ease and high accuracy. What distinguishes the current research is that it is the first experiment to investigate the capacitance properties of gaphene changes in the biological environment and the effect of chemisorbed DNA nucleotides on the surface of graphene on the charge.

  16. Probing the structural and dynamical properties of liquid water with models including non-local electron correlation

    NASA Astrophysics Data System (ADS)

    Del Ben, Mauro; Hutter, Jürg; VandeVondele, Joost

    2015-08-01

    Water is a ubiquitous liquid that displays a wide range of anomalous properties and has a delicate structure that challenges experiment and simulation alike. The various intermolecular interactions that play an important role, such as repulsion, polarization, hydrogen bonding, and van der Waals interactions, are often difficult to reproduce faithfully in atomistic models. Here, electronic structure theories including all these interactions at equal footing, which requires the inclusion of non-local electron correlation, are used to describe structure and dynamics of bulk liquid water. Isobaric-isothermal (NpT) ensemble simulations based on the Random Phase Approximation (RPA) yield excellent density (0.994 g/ml) and fair radial distribution functions, while various other density functional approximations produce scattered results (0.8-1.2 g/ml). Molecular dynamics simulation in the microcanonical (NVE) ensemble based on Møller-Plesset perturbation theory (MP2) yields dynamical properties in the condensed phase, namely, the infrared spectrum and diffusion constant. At the MP2 and RPA levels of theory, ice is correctly predicted to float on water, resolving one of the anomalies as resulting from a delicate balance between van der Waals and hydrogen bonding interactions. For several properties, obtaining quantitative agreement with experiment requires correction for nuclear quantum effects (NQEs), highlighting their importance, for structure, dynamics, and electronic properties. A computed NQE shift of 0.6 eV for the band gap and absorption spectrum illustrates the latter. Giving access to both structure and dynamics of condensed phase systems, non-local electron correlation will increasingly be used to study systems where weak interactions are of paramount importance.

  17. Electrophysical and optophysical properties of air ionized by a short pulse of fast electrons

    NASA Astrophysics Data System (ADS)

    Vagin, Iu. P.; Stal', N. L.; Khokhlov, V. D.; Chernoiarskii, A. A.

    A method for solving the nonstationary kinetic equation of electron deceleration is developed which is based on the multigroup approximation. The electron distribution function in air ionized by nonstationary sources of primary electrons is determined, and the avalanche formation of secondary electrons is considered. Theoretical and experimental results are presented on the time dependence of the air luminescence intensity in two spectral intervals, one including the 391.4 nm N2(+) band and the other including the 337.1 nm N2 band, for different values of gas pressure under the effect of a short beam of electrons with energies of 100 keV.

  18. A Survey of Electronics Obsolescence and Reliability

    DTIC Science & Technology

    2010-07-01

    properties but there are many minor and major variations (e.g. curing schedule) affecting their usage in packaging processes and in reworking. Curing...within them. Electronic obsolescence is increasingly associated with physical characteristics that reduce component and system reliability, both in usage ...semiconductor technologies and of electronic systems, both in usage and in storage. By design, electronics technologies include few reliability margins

  19. Stephan Lany | NREL

    Science.gov Websites

    scientist with a background in electronic structure calculations for semiconducting materials. He joined Program. Research Interests His research interests include prediction of band-structure, optical , electrical, and transport properties from electronic structure theory; photovoltaic and thermoelectric

  20. Real-space mapping of electronic orbitals.

    PubMed

    Löffler, Stefan; Bugnet, Matthieu; Gauquelin, Nicolas; Lazar, Sorin; Assmann, Elias; Held, Karsten; Botton, Gianluigi A; Schattschneider, Peter

    2017-06-01

    Electronic states are responsible for most material properties, including chemical bonds, electrical and thermal conductivity, as well as optical and magnetic properties. Experimentally, however, they remain mostly elusive. Here, we report the real-space mapping of selected transitions between p and d states on the Ångström scale in bulk rutile (TiO 2 ) using electron energy-loss spectrometry (EELS), revealing information on individual bonds between atoms. On the one hand, this enables the experimental verification of theoretical predictions about electronic states. On the other hand, it paves the way for directly investigating electronic states under conditions that are at the limit of the current capabilities of numerical simulations such as, e.g., the electronic states at defects, interfaces, and quantum dots. Copyright © 2017 Elsevier B.V. All rights reserved.

  1. Interfacing with the Brain using Organic Electronics

    NASA Astrophysics Data System (ADS)

    Malliaras, George

    One of the most important scientific and technological frontiers of our time lies in the interface between electronics and the human brain. Interfacing the most advanced human engineering endeavor with nature's most refined creation promises to help elucidate aspects of the brain's working mechanism and deliver new tools for diagnosis and treatment of a host of pathologies including epilepsy and Parkinson's disease. Current solutions, however, are limited by the materials that are brought in contact with the tissue and transduce signals across the biotic/abiotic interface. The field of organic electronics has made available materials with a unique combination of attractive properties, including mechanical flexibility, mixed ionic/electronic conduction, enhanced biocompatibility, and capability for drug delivery. I will present examples of organic-based devices for recording and stimulation of brain activity, highlighting the connection between materials properties and device performance. I will show that organic electronic materials provide unparalleled opportunities to design devices that improve our understanding of brain physiology and pathology, and can be used to deliver new therapies.

  2. Mechanisms of transport and electron transfer at conductive polymer/liquid interfaces

    NASA Astrophysics Data System (ADS)

    Ratcliff, Erin

    Organic semiconductors (OSCs) have incredible prospects for next-generation, flexible electronic devices including bioelectronics, thermoelectrics, opto-electronics, and energy storage and conversion devices. Yet many fundamental challenges still exist. First, solution processing prohibits definitive control over microstructure, which is fundamental for controlling electrical, ionic, and thermal transport properties. Second, OSCs generally suffer from poor electrical conductivities due to a combination of low carriers and low mobility. Third, polymeric semiconductors have potential-dependent, dynamically evolving electronic and chemical states, leading to complex interfacial charge transfer properties in contact with liquids. This talk will focus on the use of alternative synthetic strategies of oxidative chemical vapor deposition and electrochemical deposition to control physical, electronic, and chemical structure. We couple our synthetic efforts with energy-, time-, and spatially resolved spectroelectrochemical and microscopy techniques to understand the critical interfacial chemistry-microstructure-property relationships: first at the macroscale, and then moving towards the nanoscale. In particular, approaches to better understand electron transfer events at polymer/liquid interfaces as a function of: 1.) chemical composition; 2.) electronic density of states (DOS); and 3.) crystallinity and microstructure will be discussed.

  3. Design Two-dimensional Materials with Superb Electronic and Optoelectronic Properties: The case of SiS

    NASA Astrophysics Data System (ADS)

    Wei, Su-Huai; Yang, Ji-Hui; Zhang, Yueyu; Yin, Wan-Jian; Gong, X. G.; Yakobson, Boris I.

    Two-dimensional (2D) semiconductors have many unique electronic and optoelectronic properties that is suitable for novel device applications. Most of the current study are focused on group IV or transition metal chalcogenides. In this study, using atomic transmutation and global optimization methods, we identified two group IV-VI 2D materials, Pma2-SiS and silicene sulfide that can overcome shortcomings encountered in conventional 2D semiconducttord. Pma2-SiS is found to be both chemically, energetically, and thermally stable. Most importantly, Pma2-SiS has unique electronic and optoelectronic properties, including direct bandgaps suitable for solar cells, good mobility for nanoelectronics, good flexibility of property tuning by layer thickness and strain appliance, and good air stability as well. Therefore, Pma2-SiS is expected to be a very promising 2D material in the field of 2D electronics and optoelectronics. Silicene sulfide also shows similar properties. We believe that the designing principles and approaches used to identify these materials have great potential to accelerate future finding of new functional materials within the 2D families.

  4. Electronic properties and gas adsorption behaviour of pristine, silicon-, and boron-doped (8, 0) single-walled carbon nanotube: A first principles study.

    PubMed

    Azam, Mohd Asyadi; Alias, Farizul Muiz; Tack, Liew Weng; Seman, Raja Noor Amalina Raja; Taib, Mohamad Fariz Mohamad

    2017-08-01

    Carbon nanotubes (CNTs) have received enormous attention due to their fascinating properties to be used in various applications including electronics, sensing, energy storage and conversion. The first principles calculations within density functional theory (DFT) have been carried out in order to investigate the structural, electronic and optical properties of un-doped and doped CNT nanostructures. O 2 , CO 2 , and CH 3 OH have been chosen as gas molecules to study the adsorption properties based on zigzag (8,0) SWCNTs. The results demonstrate that the adsorption of O 2 , CO 2, and CH 3 OH gas molecules on pristine, Si-doped and B-doped SWCNTs are either physisorption or chemisorption. Moreover, the electronic properties indicating SWCNT shows significant improvement toward gas adsorption which provides the impact of selecting the best gas sensor materials towards detecting gas molecule. Therefore, these pristine, Si-, and B-doped SWCNTs can be considered to be very good potential candidates for sensing application. Copyright © 2017 Elsevier Inc. All rights reserved.

  5. Spectroscopic investigation of the electronic structure of yttria-stabilized zirconia

    NASA Astrophysics Data System (ADS)

    Götsch, Thomas; Bertel, Erminald; Menzel, Alexander; Stöger-Pollach, Michael; Penner, Simon

    2018-03-01

    The electronic structure and optical properties of yttria-stabilized zirconia are investigated as a function of the yttria content using multiple experimental and theoretical methods, including electron energy-loss spectroscopy, Kramers-Kronig analysis to obtain the optical parameters, photoelectron spectroscopy, and density functional theory. It is shown that many properties, including the band gaps, the crystal field splitting, the so-called defect gap between acceptor (YZr') and donor (VO••) states, as well as the index of refraction in the visible range exhibit the same "zig-zag-like" trend as the unit cell height does, showing the influence of an increased yttria content as well as of the tetragonal-cubic phase transition between 8 mol % and 20 mol %Y2O3 . Also, with Čerenkov spectroscopy (CS), a new technique is presented, providing information complementary to electron energy-loss spectroscopy. In CS, the Čerenkov radiation emitted inside the TEM is used to measure the onset of optical absorption. The apparent absorption edges in the Čerenkov spectra correspond to the energetic difference between the disorder states close to the valence band and the oxygen-vacancy-related electronic states within the band gap. Theoretical computations corroborate this assignment: they find both, the acceptor states and the donor states, at the expected energies in the band structures for diverse yttria concentrations. In the end, a schematic electronic structure diagram of the area around the band gap is constructed, including the chemical potential of the electrons obtained from photoelectron spectroscopy. The latter reveal that tetragonal YSZ corresponds to a p -type semiconductor, whereas the cubic samples exhibit n -type semiconductor properties.

  6. Spin-electron acoustic soliton and exchange interaction in separate spin evolution quantum plasmas

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

    Andreev, Pavel A., E-mail: andreevpa@physics.msu.ru

    Separate spin evolution quantum hydrodynamics is generalized to include the Coulomb exchange interaction, which is considered as interaction between the spin-down electrons being in quantum states occupied by one electron. The generalized model is applied to study the non-linear spin-electron acoustic waves. Existence of the spin-electron acoustic soliton is demonstrated. Contributions of concentration, spin polarization, and exchange interaction to the properties of the spin electron acoustic soliton are studied.

  7. Cosmic Rays and Their Radiative Processes in Numerical Cosmology

    NASA Technical Reports Server (NTRS)

    Ryu, Dongsu; Miniati, Francesco; Jones, Tom W.; Kang, Hyesung

    2000-01-01

    A cosmological hydrodynamic code is described, which includes a routine to compute cosmic ray acceleration and transport in a simplified way. The routine was designed to follow explicitly diffusive, acceleration at shocks, and second-order Fermi acceleration and adiabatic loss in smooth flows. Synchrotron cooling of the electron population can also be followed. The updated code is intended to be used to study the properties of nonthermal synchrotron emission and inverse Compton scattering from electron cosmic rays in clusters of galaxies, in addition to the properties of thermal bremsstrahlung emission from hot gas. The results of a test simulation using a grid of 128 (exp 3) cells are presented, where cosmic rays and magnetic field have been treated passively and synchrotron cooling of cosmic ray electrons has not been included.

  8. Cosmic Rays and Their Radiative Processes in Numerical Cosmology

    NASA Astrophysics Data System (ADS)

    Ryu, D.; Miniati, F.; Jones, T. W.; Kang, H.

    2000-05-01

    A cosmological hydrodynamic code is described, which includes a routine to compute cosmic ray acceleration and transport in a simplified way. The routine was designed to follow explicitly diffusive acceleration at shocks, and second-order Fermi acceleration and adiabatic loss in smooth flows. Synchrotron cooling of the electron population can also be followed. The updated code is intended to be used to study the properties of nonthermal synchrotron emission and inverse Compton scattering from electron cosmic rays in clusters of galaxies, in addition to the properties of thermal bremsstrahlung emission from hot gas. The results of a test simulation using a grid of 1283 cells are presented, where cosmic rays and magnetic field have been treated passively and synchrotron cooling of cosmic ray electrons has not been included.

  9. Nanocellulose as Material Building Block for Energy and Flexible Electronics

    NASA Astrophysics Data System (ADS)

    Hu, Liangbing

    2014-03-01

    In this talk, I will discuss the fabrications, properties and device applications of functional nanostructured paper based on nanocellulose. Nanostructures with tunable optical, electrical, ionic and mechanical properties will be discussed. Lab-scale demonstration devices, including low-cost Na-ion batteries, microbial fuel cells, solar cells, transparent transistors, actuators and touch screens will be briefly mentioned. These studies show that nanocellulose is a promising green material for electronics and energy devices.

  10. Unexpected electronic perturbation effects of simple PEG environments on the optical properties of small cadmium chalcogenide clusters

    NASA Astrophysics Data System (ADS)

    Fukunaga, Naoto; Konishi, Katsuaki

    2015-12-01

    Poly(ethylene glycol) (PEG) has been widely used for the surface protection of inorganic nanoobjects because of its virtually `inert' nature, but little attention has been paid to its inherent electronic impacts on inorganic cores. Herein, we definitively show, through studies on optical properties of a series of PEG-modified Cd10Se4(SR)10 clusters, that the surrounding PEG environments can electronically affect the properties of the inorganic core. For the clusters with PEG units directly attached to an inorganic core (R = (CH2CH2O)nOCH3, 1-PEGn, n = 3, ~7, ~17, ~46), the absorption bands, associated with the low-energy transitions, continuously blue-shifted with the increasing PEG chain length. The chain length dependencies were also observed in the photoluminescence properties, particularly in the excitation spectral profiles. By combining the spectral features of several PEG17-modified clusters (2-Cm-PEG17 and 3) whose PEG and core units are separated by various alkyl chain-based spacers, it was demonstrated that sufficiently long PEG units, including PEG17 and PEG46, cause electronic perturbations in the cluster properties when they are arranged near the inorganic core. These unique effects of the long-PEG environments could be correlated with their large dipole moments, suggesting that the polarity of the proximal chemical environment is critical when affecting the electronic properties of the inorganic cluster core.Poly(ethylene glycol) (PEG) has been widely used for the surface protection of inorganic nanoobjects because of its virtually `inert' nature, but little attention has been paid to its inherent electronic impacts on inorganic cores. Herein, we definitively show, through studies on optical properties of a series of PEG-modified Cd10Se4(SR)10 clusters, that the surrounding PEG environments can electronically affect the properties of the inorganic core. For the clusters with PEG units directly attached to an inorganic core (R = (CH2CH2O)nOCH3, 1-PEGn, n = 3, ~7, ~17, ~46), the absorption bands, associated with the low-energy transitions, continuously blue-shifted with the increasing PEG chain length. The chain length dependencies were also observed in the photoluminescence properties, particularly in the excitation spectral profiles. By combining the spectral features of several PEG17-modified clusters (2-Cm-PEG17 and 3) whose PEG and core units are separated by various alkyl chain-based spacers, it was demonstrated that sufficiently long PEG units, including PEG17 and PEG46, cause electronic perturbations in the cluster properties when they are arranged near the inorganic core. These unique effects of the long-PEG environments could be correlated with their large dipole moments, suggesting that the polarity of the proximal chemical environment is critical when affecting the electronic properties of the inorganic cluster core. Electronic supplementary information (ESI) available: Details of synthetic procedures and characterisation data of the PEGylated thiols and clusters and additional absorption, photoluminescence emission and excitation spectral data. See DOI: 10.1039/c5nr06307h

  11. Structural, elastic, electronic, optical and thermoelectric properties of the Zintl-phase Ae3AlAs3 (Ae = Sr, Ba)

    NASA Astrophysics Data System (ADS)

    Benahmed, A.; Bouhemadou, A.; Alqarni, B.; Guechi, N.; Al-Douri, Y.; Khenata, R.; Bin-Omran, S.

    2018-05-01

    First-principles calculations were performed to investigate the structural, elastic, electronic, optical and thermoelectric properties of the Zintl-phase Ae3AlAs3 (Ae = Sr, Ba) using two complementary approaches based on density functional theory. The pseudopotential plane-wave method was used to explore the structural and elastic properties whereas the full-potential linearised augmented plane wave approach was used to study the structural, electronic, optical and thermoelectric properties. The calculated structural parameters are in good consistency with the corresponding measured ones. The single-crystal and polycrystalline elastic constants and related properties were examined in details. The electronic properties, including energy band dispersions, density of states and charge-carrier effective masses, were computed using Tran-Blaha modified Becke-Johnson functional for the exchange-correlation potential. It is found that both studied compounds are direct band gap semiconductors. Frequency-dependence of the linear optical functions were predicted for a wide photon energy range up to 15 eV. Charge carrier concentration and temperature dependences of the basic parameters of the thermoelectric properties were explored using the semi-classical Boltzmann transport model. Our calculations unveil that the studied compounds are characterised by a high thermopower for both carriers, especially the p-type conduction is more favourable.

  12. Laboratory electron exposure of TSS-1 thermal control coating

    NASA Technical Reports Server (NTRS)

    Vaughn, J. A.; Mccollum, M.; Carruth, M. R., Jr.

    1995-01-01

    RM400, a conductive thermal control coating, was developed for use on the exterior shell of the tethered satellite. Testing was performed by the Engineering Physics Division to quantify effects of the space environment on this coating and its conductive and optical properties. Included in this testing was exposure of RM400 to electrons with energies ranging from 0.1 to 1 keV, to simulate electrons accelerated from the ambient space plasma when the tethered satellite is fully deployed. During this testing, the coating was found to luminesce, and a prolonged exposure of the coating to high-energy electrons caused the coating to darken. This report describes the tests done to quantify the degradation of the thermal control properties caused by electron exposure and to measure the luminescence as a function of electron energy and current density to the satellite.

  13. Theoretical investigations of molecular wires: Electronic spectra and electron transport

    NASA Astrophysics Data System (ADS)

    Palma, Julio Leopoldo

    The results of theoretical and computational research are presented for two promising molecular wires, the Nanostar dendrimer, and a series of substituted azobenzene derivatives connected to aluminum electrodes. The electronic absorption spectra of the Nanostar (a phenylene-ethynylene dendrimer attached to an ethynylperylene chromophore) were calculated using a sequential Molecular Dynamics/Quantum Mechanics (MD/QM) method to perform an analysis of the temperature dependence of the electronic absorption process. We modeled the Nanostar as a series of connected units, and performed MD simulations for each chromophore at 10 K and 300 K to study how the temperature affected the structures and, consequently, the spectra. The absorption spectra of the Nanostar were computed using an ensemble of 8000 structures for each chromophore. Quantum Mechanical (QM) ZINDO/S calculations were performed for each conformation in the ensemble, including 16 excited states, for a total of 128,000 excitation energies. The spectral intensity was then scaled linearly with the number of conjugated units. Our calculations for both the individual chromophores and the Nanostar, are in good agreement with experiments. We explain in detail the effects of temperature and the consequences for the absorption process. The second part of this thesis presents a study of the effects of chemical substituents on the electron transport properties of the azobenzene molecule, which has been proposed recently as a component of a light-driven molecular switch. This molecule has two stable conformations (cis and trans) in its electronic ground state, with considerable differences in their conductance. The electron transport properties were calculated using first-principles methods combining non-equilibrium Green's function (NEGF) techniques with density functional theory (DFT). For the azobenzene studies, we included electron-donating groups and electron-withdrawing groups in meta- and ortho-positions with respect to the azo group. The results showed that the molecular structure is crucial in optimizing the electron transport properties of chemical structures, and that the transport properties in electronic devices at the molecular level can be manipulated, enhanced or suppressed by a careful consideration of the effects of chemical modification.

  14. Five- and six-electron harmonium atoms: Highly accurate electronic properties and their application to benchmarking of approximate 1-matrix functionals

    NASA Astrophysics Data System (ADS)

    Cioslowski, Jerzy; Strasburger, Krzysztof

    2018-04-01

    Electronic properties of several states of the five- and six-electron harmonium atoms are obtained from large-scale calculations employing explicitly correlated basis functions. The high accuracy of the computed energies (including their components), natural spinorbitals, and their occupation numbers makes them suitable for testing, calibration, and benchmarking of approximate formalisms of quantum chemistry and solid state physics. In the case of the five-electron species, the availability of the new data for a wide range of the confinement strengths ω allows for confirmation and generalization of the previously reached conclusions concerning the performance of the presently known approximations for the electron-electron repulsion energy in terms of the 1-matrix that are at heart of the density matrix functional theory (DMFT). On the other hand, the properties of the three low-lying states of the six-electron harmonium atom, computed at ω = 500 and ω = 1000, uncover deficiencies of the 1-matrix functionals not revealed by previous studies. In general, the previously published assessment of the present implementations of DMFT being of poor accuracy is found to hold. Extending the present work to harmonically confined systems with even more electrons is most likely counterproductive as the steep increase in computational cost required to maintain sufficient accuracy of the calculated properties is not expected to be matched by the benefits of additional information gathered from the resulting benchmarks.

  15. Development of the Multidimensional Peer Victimization Scale-Revised (MPVS-R) and the Multidimensional Peer Bullying Scale (MPVS-RB).

    PubMed

    Betts, Lucy R; Houston, James E; Steer, Oonagh L

    2015-01-01

    Peer victimization is a frequent occurrence for many adolescents; however, some of the psychometric properties of self-report scales assessing these experiences remain unclear. Furthermore, with an increase in access to technology, electronic aggression should also be considered. The authors examined the psychometric properties of the Multidimensional Peer Victimization Scale (MPVS; Mynard & Joseph, 2000), and developed versions to include the assessment of electronic aggression according to whether the adolescent was the target or perpetrator of peer victimization. A total of 371 (191 girls and 180 boys; Mage = 13 years 4 months, SDage = 1 year 2 months) adolescents in the United Kingdom completed the MPVS including five newly developed items assessing electronic aggression, a version of the MPVS designed to assess victimization perpetration, and a measure of self-esteem. Confirmatory factor analyses yielded a five-factor structure comprising: Physical, social manipulation, verbal, attacks on property, and electronic for both scales. Convergent validity was established through negative associations between the victimization scales and self-esteem. Sex differences also emerged. One revised scale and one new scale are subsequently proposed: The MPVS-Revised and the Multidimensional Peer Bullying Scale.

  16. Environmental Aging of Polymer-Nano Composites and Release of Carbon Nanotube

    EPA Science Inventory

    Epoxies are widely used in various applications, including coatings, electronics insulations, and waterproofing applications due to their excellent properties such as good adhesion, electrical insulation, and heat resistance along with the strong mechanical property. Currently, n...

  17. DFT-BASED AB INITIO STUDY OF THE ELECTRONIC AND OPTICAL PROPERTIES OF CESIUM BASED FLUORO-PEROVSKITE CsMF3 (M = Ca AND Sr)

    NASA Astrophysics Data System (ADS)

    Harmel, M.; Khachai, H.; Ameri, M.; Khenata, R.; Baki, N.; Haddou, A.; Abbar, B.; UǦUR, Ş.; Omran, S. Bin; Soyalp, F.

    2012-12-01

    Density functional theory (DFT) is performed to study the structural, electronic and optical properties of cubic fluoroperovskite AMF3 (A = Cs; M = Ca and Sr) compounds. The calculations are based on the total-energy calculations within the full-potential linearized augmented plane wave (FP-LAPW) method. The exchange-correlation potential is treated by local density approximation (LDA) and generalized gradient approximation (GGA). The structural properties, including lattice constants, bulk modulus and their pressure derivatives are in very good agreement with the available experimental and theoretical data. The calculations of the electronic band structure, density of states and charge density reveal that compounds are both ionic insulators. The optical properties (namely: the real and the imaginary parts of the dielectric function ɛ(ω), the refractive index n(ω) and the extinction coefficient k(ω)) were calculated for radiation up to 40.0 eV.

  18. Effect of contact barrier on electron transport in graphene.

    PubMed

    Zhou, Yang-Bo; Han, Bing-Hong; Liao, Zhi-Min; Zhao, Qing; Xu, Jun; Yu, Da-Peng

    2010-01-14

    The influence of the barrier between metal electrodes and graphene on the electrical properties was studied on a two-electrode device. A classical barrier model was used to analyze the current-voltage characteristics. Primary parameters including barrier height and effective resistance were achieved. The electron transport properties under magnetic field were further investigated. An abnormal peak-valley-peak shape of voltage-magnetoresistance curve was observed. The underlying mechanisms were discussed under the consideration of the important influence of the contact barrier. Our results indicate electrical properties of graphene based devices are sensitive to the contact interface.

  19. Nanocrystals for electronics.

    PubMed

    Panthani, Matthew G; Korgel, Brian A

    2012-01-01

    Semiconductor nanocrystals are promising materials for low-cost large-area electronic device fabrication. They can be synthesized with a wide variety of chemical compositions and size-tunable optical and electronic properties as well as dispersed in solvents for room-temperature deposition using various types of printing processes. This review addresses research progress in large-area electronic device applications using nanocrystal-based electrically active thin films, including thin-film transistors, light-emitting diodes, photovoltaics, and thermoelectrics.

  20. Results of literature search on dielectric properties and electron interaction phenomena related to spacecraft charging

    NASA Technical Reports Server (NTRS)

    Wall, J. A.; Burke, E. A.; Frederickson, A. R.

    1977-01-01

    The objective of the literature search was to determine the required material properties and electron interaction parameters needed for modeling charge buildup and breakdown in insulators. A brief overview of the results of the literature search is given. A partial list of the references covered is included in a bibliography. Although inorganic insulators were also considered in the search, coverage is limited to the organics, primarily Kapton and Teflon.

  1. DNA-based nanobiostructured devices: The role of quasiperiodicity and correlation effects

    NASA Astrophysics Data System (ADS)

    Albuquerque, E. L.; Fulco, U. L.; Freire, V. N.; Caetano, E. W. S.; Lyra, M. L.; de Moura, F. A. B. F.

    2014-02-01

    The purpose of this review is to present a comprehensive and up-to-date account of the main physical properties of DNA-based nanobiostructured devices, stressing the role played by their quasi-periodicity arrangement and correlation effects. Although the DNA-like molecule is usually described as a short-ranged correlated random ladder, artificial segments can be grown following quasiperiodic sequences as, for instance, the Fibonacci and Rudin-Shapiro ones. They have interesting properties like a complex fractal spectra of energy, which can be considered as their indelible mark, and collective properties that are not shared by their constituents. These collective properties are due to the presence of long-range correlations, which are expected to be reflected somehow in their various spectra (electronic transmission, density of states, etc.) defining another description of disorder. Although long-range correlations are responsible for the effective electronic transport at specific resonant energies of finite DNA segments, much of the anomalous spread of an initially localized electron wave-packet can be accounted by short-range pair correlations, suggesting that an approach based on the inclusion of further short-range correlations on the nucleotide distribution leads to an adequate description of the electronic properties of DNA segments. The introduction of defects may generate states within the gap, and substantially improves the conductance, specially of finite branches. They usually become exponentially localized for any amount of disorder, and have the property to tailor the electronic transport properties of DNA-based nanoelectronic devices. In particular, symmetric and antisymmetric correlations have quite distinct influence on the nature of the electronic states, and a diluted distribution of defects lead to an anomalous diffusion of the electronic wave-packet. Nonlinear contributions, arising from the coupling between electrons and the molecular vibrations, promote an electronic self-trapping, thus opening up the possibility of controlling the spreading of the electronic density by an external field. The main features of DNA-based nanobiostructured devices presented in this review will include their electronic density of states, energy profiles, thermodynamic properties, localization, correlation effects, scale laws, fractal and multifractal analysis, and anhydrous crystals of their bases, among others. New features, like other nanobiostructured devices, as well as the future directions in this field are also presented and discussed.

  2. On the quantum Landau collision operator and electron collisions in dense plasmas

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

    Daligault, Jérôme, E-mail: daligaul@lanl.gov

    2016-03-15

    The quantum Landau collision operator, which extends the widely used Landau/Fokker-Planck collision operator to include quantum statistical effects, is discussed. The quantum extension can serve as a reference model for including electron collisions in non-equilibrium dense plasmas, in which the quantum nature of electrons cannot be neglected. In this paper, the properties of the Landau collision operator that have been useful in traditional plasma kinetic theory and plasma transport theory are extended to the quantum case. We outline basic properties in connection with the conservation laws, the H-theorem, and the global and local equilibrium distributions. We discuss the Fokker-Planck formmore » of the operator in terms of three potentials that extend the usual two Rosenbluth potentials. We establish practical closed-form expressions for these potentials under local thermal equilibrium conditions in terms of Fermi-Dirac and Bose-Einstein integrals. We study the properties of linearized quantum Landau operator, and extend two popular approximations used in plasma physics to include collisions in kinetic simulations. We apply the quantum Landau operator to the classic test-particle problem to illustrate the physical effects embodied in the quantum extension. We present useful closed-form expressions for the electron-ion momentum and energy transfer rates. Throughout the paper, similarities and differences between the quantum and classical Landau collision operators are emphasized.« less

  3. On the quantum Landau collision operator and electron collisions in dense plasmas

    NASA Astrophysics Data System (ADS)

    Daligault, Jérôme

    2016-03-01

    The quantum Landau collision operator, which extends the widely used Landau/Fokker-Planck collision operator to include quantum statistical effects, is discussed. The quantum extension can serve as a reference model for including electron collisions in non-equilibrium dense plasmas, in which the quantum nature of electrons cannot be neglected. In this paper, the properties of the Landau collision operator that have been useful in traditional plasma kinetic theory and plasma transport theory are extended to the quantum case. We outline basic properties in connection with the conservation laws, the H-theorem, and the global and local equilibrium distributions. We discuss the Fokker-Planck form of the operator in terms of three potentials that extend the usual two Rosenbluth potentials. We establish practical closed-form expressions for these potentials under local thermal equilibrium conditions in terms of Fermi-Dirac and Bose-Einstein integrals. We study the properties of linearized quantum Landau operator, and extend two popular approximations used in plasma physics to include collisions in kinetic simulations. We apply the quantum Landau operator to the classic test-particle problem to illustrate the physical effects embodied in the quantum extension. We present useful closed-form expressions for the electron-ion momentum and energy transfer rates. Throughout the paper, similarities and differences between the quantum and classical Landau collision operators are emphasized.

  4. Electronic Interfacial Effects in Epitaxial Heterostructures based on LaMnO3.

    NASA Astrophysics Data System (ADS)

    Christen, Hans M.; Varela, M.; Lee, H. N.; Kim, D. H.; Chisholm, M. F.; Cantoni, C.; Petit, L.; Schulthess, T. C.; Lowndes, D. H.

    2006-03-01

    Studies of chemically abrupt interfaces provide an ideal platform to study the effects of discontinuities and asymmetries of the electronic configuration on the transport and magnetic properties of complex oxides. In addition, the behavior of complex materials near interfaces plays the most crucial role not only in devices and nanostructures but also in complex structures in the form of composites and superlattices, including artificial multiferroics. Interfaces in the ABO3 perovskite system are particularly attractive because structurally similar oxides with fundamentally different physical properties can be integrated epitaxially. To explore the electronic effects at interfaces and to probe the physical properties that result from local electronic changes, we have synthesized structures containing LaMnO3 and insulating perovskites using pulsed laser deposition. The local electron energy loss spectroscopy (EELS) capability of a scanning transmission electron microscope (STEM) is used to probe the electronic configuration in the LaMnO3 films as a function of the distance from the interfaces. The results are compared to macroscopic measurements and theoretical predictions. Research sponsored by the U.S. Department of Energy under contract DE-AC05-00OR22725 with the Oak Ridge National Laboratory, managed by UT-Battelle, LLC.

  5. First principles study of the structural, electronic, and transport properties of triarylamine-based nanowires

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

    Akande, Akinlolu, E-mail: akandea@tcd.ie; Bhattacharya, Sandip; Cathcart, Thomas

    2014-02-21

    We investigate with state of the art density functional theory the structural, electronic, and transport properties of a class of recently synthesized nanostructures based on triarylamine derivatives. First, we consider the single molecule precursors in the gas phase and calculate their static properties, namely (i) the geometrical structure of the neutral and cationic ions, (ii) the electronic structure of the frontier molecular orbitals, and (iii) the ionization potential, hole extraction potential, and internal reorganization energy. This initial study does not evidence any direct correlation between the properties of the individual molecules and their tendency to self-assembly. Subsequently, we investigate themore » charge transport characteristics of the triarylamine derivatives nanowires, by using Marcus theory. For one derivative we further construct an effective Hamiltonian including intermolecular vibrations and evaluate the mobility from the Kubo formula implemented with Monte Carlo sampling. These two methods, valid respectively in the sequential hopping and polaronic band limit, give us values for the room-temperature mobility in the range 0.1–12 cm{sup 2}/Vs. Such estimate confirms the superior transport properties of triarylamine-based nanowires, and make them an attracting materials platform for organic electronics.« less

  6. Electronic Properties of Carbon Nanotubes and Junctions

    NASA Technical Reports Server (NTRS)

    Anantram, M. P.; Han, Jie; Yang, Liu; Govindan, T. R.; Jaffe, R.; Saini, Subhash (Technical Monitor)

    1998-01-01

    Metallic and semiconducting Single Wall Carbon Nanotubes (CNT) have recently been characterized using scanning tunneling microscopy (STM) and the manipulation of individual CNT has been demonstrated. These developments make the prospect of using CNT as molecular wires and possibly as electronic devices an even more interesting one. We have been modeling various electronic properties such as the density of states and the transmission coefficient of CNT wires and junctions. These studies involve first calculating the stability of junctions using molecular dynamics simulations and then calculating the electronic properties using a pi-electron tight binding Hamiltonian. We have developed the expertise to calculate the electronic properties of both finite-sized CNT and CNT systems with semi-infinite boundary conditions. In this poster, we will present an overview of some of our results. The electronic application of CNT that is most promising at this time is their use as molecular wires. The conductance can however be greatly reduced because of reflection due to defects and contacts. We have modeled the transmission through CNT in the presence of two types of defects: weak uniform disorder and strong isolated scatterers. We find that the conductance is affected in significantly different manners due to these defects Junctions of CNT have also been imaged using STM. This makes it essential to derive rules for the formation of junctions between tubes of different chirality, study their relative energies and electronic properties. We have generalized the rules for connecting two different CNT and have calculated the transmission and density of states through CNT junctions. Metallic and semiconducting CNT can be joined to form a stable junction and their current versus voltage characteristics are asymmetric. CNT are deformed by the application of external forces including interactions with a substrate or other CNT. In many experiments, these deformation are expected to occur naturally. We will present some preliminary results of our calculations of the modification of CNT electronic properties as a result of deformations.

  7. Point Defect Properties of Cd(Zn)Te and TlBr for Room-Temperature Gamma Radiation Detectors

    NASA Astrophysics Data System (ADS)

    Lordi, Vincenzo

    2013-03-01

    The effects of various crystal defects in CdTe, Cd1-xZnxTe (CZT), and TlBr are critical for their performance as room-temperature gamma radiation detectors. We use predictive first principles theoretical methods to provide fundamental, atomic scale understanding of the defect properties of these materials to enable design of optimal growth and processing conditions, such as doping, annealing, and stoichiometry. Several recent cases will be reviewed, including (i) accurate calculations of the thermodynamic and electronic properties of native point defects and point defect complexes in CdTe and CZT; (ii) the effects of Zn alloying on the native point defect properties of CZT; (iii) point defect diffusion and binding related to Te clustering in Cd(Zn)Te; (iv) the profound effect of native point defects--principally vacancies--on the intrinsic material properties of TlBr, particularly electronic and ionic conductivity; (v) tailored doping of TlBr to independently control the electronic and ionic conductivity; and (vi) the effects of metal impurities on the electronic properties and device performance of TlBr detectors. Prepared by LLNL under Contract DE-AC52-07NA27344 with support from the National Nuclear Security Administration Office of Nonproliferation and Verification Research and Development NA-22.

  8. Simple Graphene Synthesis via Chemical Vapor Deposition

    ERIC Educational Resources Information Center

    Jacobberger, Robert M.; Machhi, Rushad; Wroblewski, Jennifer; Taylor, Ben; Gillian-Daniel, Anne Lynn; Arnold, Michael S.

    2015-01-01

    Graphene's unique combination of exceptional mechanical, electronic, and thermal properties makes this material a promising candidate to enable next-generation technologies in a wide range of fields, including electronics, energy, and medicine. However, educational activities involving graphene have been limited due to the high expense and…

  9. Issues and Experiments in Electronic Publishing and Dissemination.

    ERIC Educational Resources Information Center

    Hunter, Karen

    1994-01-01

    Examines three topics related to electronic publishing and distribution: the national context, including NREN (National Education and Research Network); issues of market readiness, funding, delivery standards, access software, intellectual property concerns, and pricing and licensing models that must be resolved; and descriptions of seven services…

  10. Electron-hole liquid in semiconductors and low-dimensional structures

    NASA Astrophysics Data System (ADS)

    Sibeldin, N. N.

    2017-11-01

    The condensation of excitons into an electron-hole liquid (EHL) and the main EHL properties in bulk semiconductors and low-dimensional structures are considered. The EHL properties in bulk materials are discussed primarily in qualitative terms based on the experimental results obtained for germanium and silicon. Some of the experiments in which the main EHL thermodynamic parameters (density and binding energy) have been obtained are described and the basic factors that determine these parameters are considered. Topics covered include the effect of external perturbations (uniaxial strain and magnetic field) on EHL stability; phase diagrams for a nonequilibrium exciton-gas-EHL system; information on the size and concentration of electron-hole drops (EHDs) under various experimental conditions; the kinetics of exciton condensation and of recombination in the exciton-gas-EHD system; dynamic EHD properties and the motion of EHDs under the action of external forces; the properties of giant EHDs that form in potential wells produced by applying an inhomogeneous strain to the crystal; and effects associated with the drag of EHDs by nonequilibrium phonons (phonon wind), including the dynamics and formation of an anisotropic spatial structure of the EHD cloud. In discussing EHLs in low-dimensional structures, a number of studies are reviewed on the observation and experimental investigation of phenomena such as spatially indirect (dipolar) electron-hole and exciton (dielectric) liquids in GaAs/AlGaAs structures with double quantum wells (QWs), EHDs containing only a few electron-hole pairs (dropletons), EHLs in type-I silicon QWs, and spatially direct and dipolar EHLs in type-II silicon-germanium heterostructures.

  11. Electronic and Thermoelectric Properties of Ternary Chalcohalide Semiconductors: First Principles Study

    NASA Astrophysics Data System (ADS)

    Khan, Wilayat; Hussain, Sajjad; Minar, Jan; Azam, Sikander

    2018-02-01

    Ternary chalcohalides have been widely utilized for different device applications. The thermoelectric properties of SbSI, SbSeI and SbSBr have been investigated by theoretical simulations, and the findings have been performed using BoltzTraP code, based on semi-classical Boltzmann transport theory. In this study, we simulated the electronic structures using the Englo-Vosko generalized gradient approximation employed in the WIEN2k program. From the electronic band structures, we found a combination of light and heavy bands around the Fermi level in the valence band, which strongly affect the effective masses of the carriers. The entire thermoelectric parameters, like the electrical, the electronic part of the thermal conductivities, the Seebeck coefficient and the power factor have been analysed as functions of temperature and chemical potential. The correlation between the effective masses and the thermoelectric properties is also included in the discussion because the effective mass reveals the mobility of the carriers which in turn affect the thermoelectric properties. The substitution of sulfur reveals high electrical conductivity and a smaller Seebeck coefficient based on effective mass leads to the increase in the power factor.

  12. A simple model of electron beam initiated dielectric breakdown

    NASA Technical Reports Server (NTRS)

    Beers, B. L.; Daniell, R. E.; Delmer, T. N.

    1985-01-01

    A steady state model that describes the internal charge distribution of a planar dielectric sample exposed to a uniform electron beam was developed. The model includes the effects of charge deposition and ionization of the beam, separate trap-modulated mobilities for electrons and holes, electron-hole recombination, and pair production by drifting thermal electrons. If the incident beam current is greater than a certain critical value (which depends on sample thickness as well as other sample properties), the steady state solution is non-physical.

  13. Polymeric Thin Films for Organic Electronics: Properties and Adaptive Structures

    PubMed Central

    Cataldo, Sebastiano; Pignataro, Bruno

    2013-01-01

    This review deals with the correlation between morphology, structure and performance of organic electronic devices including thin film transistors and solar cells. In particular, we report on solution processed devices going into the role of the 3D supramolecular organization in determining their electronic properties. A selection of case studies from recent literature are reviewed, relying on solution methods for organic thin-film deposition which allow fine control of the supramolecular aggregation of polymers confined at surfaces in nanoscopic layers. A special focus is given to issues exploiting morphological structures stemming from the intrinsic polymeric dynamic adaptation under non-equilibrium conditions. PMID:28809362

  14. Surface Diagnostics in Tribology Technology and Advanced Coatings Development

    NASA Technical Reports Server (NTRS)

    Miyoshi, Kazuhisa

    1999-01-01

    This paper discusses the methodologies used for surface property measurement of thin films and coatings, lubricants, and materials in the field of tribology. Surface diagnostic techniques include scanning electron microscopy, transmission electron microscopy, atomic force microscopy, stylus profilometry, x-ray diffraction, electron diffraction, Raman spectroscopy, Rutherford backscattering, elastic recoil spectroscopy, and tribology examination. Each diagnostic technique provides specific measurement results in its own unique way. In due course it should be possible to coordinate the different pieces of information provided by these diagnostic techniques into a coherent self-consistent description of the surface properties. Examples are given on the nature and character of thin diamond films.

  15. Spin localization, magnetic ordering, and electronic properties of strongly correlated Ln2O3 sesquioxides (Ln=La, Ce, Pr, Nd)

    NASA Astrophysics Data System (ADS)

    El-Kelany, Kh. E.; Ravoux, C.; Desmarais, J. K.; Cortona, P.; Pan, Y.; Tse, J. S.; Erba, A.

    2018-06-01

    Lanthanide sesquioxides are strongly correlated materials characterized by highly localized unpaired electrons in the f band. Theoretical descriptions based on standard density functional theory (DFT) formulations are known to be unable to correctly describe their peculiar electronic and magnetic features. In this study, electronic and magnetic properties of the first four lanthanide sesquioxides in the series are characterized through a reliable description of spin localization as ensured by hybrid functionals of the DFT, which include a fraction of nonlocal Fock exchange. Because of the high localization of the f electrons, multiple metastable electronic configurations are possible for their ground state depending on the specific partial occupation of the f orbitals: the most stable configuration is here found and characterized for all systems. Magnetic ordering is explicitly investigated, and the higher stability of an antiferromagnetic configuration with respect to the ferromagnetic one is predicted. The critical role of the fraction of exchange on the description of their electronic properties (notably, on spin localization and on the electronic band gap) is addressed. In particular, a recently proposed theoretical approach based on a self-consistent definition—through the material dielectric response—of the optimal fraction of exchange in hybrid functionals is applied to these strongly correlated materials.

  16. Emission properties of body-centered cubic elemental metal photocathodes

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

    Li, Tuo; Rickman, Benjamin L., E-mail: brickm2@uic.edu; Schroeder, W. Andreas

    2015-04-07

    A first principles analysis of photoemission is developed to explain the lower than expected rms transverse electron momentum measured using the solenoid scan technique for the body-centered cubic Group Vb (V, Nb, and Ta) and Group VIb (Cr, Mo, and W) metallic photocathodes. The density functional theory based analysis elucidates the fundamental role that the electronic band structure (and its dispersion) plays in determining the emission properties of solid-state photocathodes and includes evaluation of work function anisotropy using a thin-slab method.

  17. 78 FR 74101 - Submission for OMB Review; Comment Request

    Federal Register 2010, 2011, 2012, 2013, 2014

    2013-12-10

    ... respond, including through the use of appropriate automated, electronic, mechanical, or other...--Inventory Property Management. OMB Control Number: 0560-0234. Summary of Collection: The Farm Loan Program... is necessary to thoroughly evaluate an applicant's request to purchase inventory property and is used...

  18. Electron-Electron Interactions in Artificial Graphene

    NASA Astrophysics Data System (ADS)

    Räsänen, E.; Rozzi, C. A.; Pittalis, S.; Vignale, G.

    2012-06-01

    Recent advances in the creation and modulation of graphenelike systems are introducing a science of “designer Dirac materials”. In its original definition, artificial graphene is a man-made nanostructure that consists of identical potential wells (quantum dots) arranged in an adjustable honeycomb lattice in the two-dimensional electron gas. As our ability to control the quality of artificial graphene samples improves, so grows the need for an accurate theory of its electronic properties, including the effects of electron-electron interactions. Here we determine those effects on the band structure and on the emergence of Dirac points.

  19. Crucial Experiments in Quantum Physics.

    ERIC Educational Resources Information Center

    Trigg, George L.

    The six experiments included in this monography are titled Blackbody Radiation, Collision of Electrons with Atoms, The Photoelectric Effect, Magnetic Properties of Atoms, The Scattering of X-Rays, and Diffraction of Electrons by a Crystal Lattice. The discussion provides historical background by giving description of the original experiments and…

  20. Ab-initio Electronic, Transport and Related Properties of Zinc Blende Boron Arsenide (zb-BAs)

    NASA Astrophysics Data System (ADS)

    Nwigboji, Ifeanyi H.; Malozovsky, Yuriy; Bagayoko, Diola

    We present results from ab-initio, self-consistent density functional theory (DFT) calculations of electronic, transport, and bulk properties of zinc blende boron arsenide (zb-BAs). We utilized a local density approximation (LDA) potential and the linear combination of atomic orbital (LCAO) formalism. Our computational technique follows the Bagayoko, Zhao, and Williams method, as enhanced by Ekuma and Franklin. Our results include electronic energy bands, densities of states, and effective masses. We explain the agreement between these findings, including the indirect band gap, and available, corresponding, experimental ones. This work confirms the capability of DFT to describe accurately properties of materials, provided the computations adhere to the conditions of validity of DFT [AIP Advances, 4, 127104 (2014)]. Acknowledgments: This work was funded in part by the National Science Foundation (NSF) and the Louisiana Board of Regents, through LASiGMA [Award Nos. EPS- 1003897, NSF (2010-15)-RII-SUBR] and NSF HRD-1002541, the US Department of Energy - National, Nuclear Security Administration (NNSA) (Award No. DE- NA0002630), LaSPACE, and LONI-SUBR.

  1. Microstructure, Morphology, and Nanomechanical Properties Near Fine Holes Produced by Electro-Discharge Machining

    NASA Astrophysics Data System (ADS)

    Blau, P. J.; Howe, J. Y.; Coffey, D. W.; Trejo, R. M.; Kenik, E. D.; Jolly, B. C.; Yang, N.

    2012-08-01

    Fine holes in metal alloys are employed for many important technological purposes, including cooling and the precise atomization of liquids. For example, they play an important role in the metering and delivery of fuel to the combustion chambers in energy-efficient, low-emission diesel engines. Electro-discharge machining (EDM) is one process employed to produce such holes. Since the hole shape and bore morphology can affect fluid flow, and holes also represent structural discontinuities in the tips of the spray nozzles, it is important to understand the microstructures adjacent to these holes, the features of the hole walls, and the nanomechanical properties of the material that was in some manner altered by the EDM hole-making process. Several techniques were used to characterize the structure and properties of spray-holes in a commercial injector nozzle. These include scanning electron microscopy, cross sectioning and metallographic etching, bore surface roughness measurements by optical interferometry, scanning electron microscopy, and transmission electron microscopy of recast EDM layers extracted with the help of a focused ion beam.

  2. Oxygen deficiency and Sn doping of amorphous Ga{sub 2}O{sub 3}

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

    Heinemann, M. D.; Unold, T.; Berry, J.

    2016-01-11

    The potential of effectively n-type doping Ga{sub 2}O{sub 3} considering its large band gap has made it an attractive target for integration into transistors and solar cells. As a result amorphous GaO{sub x} is now attracting interest as an electron transport layer in solar cells despite little information on its opto-electrical properties. Here we present the opto-electronic properties, including optical band gap, electron affinity, and charge carrier density, for amorphous GaO{sub x} thin films deposited by pulsed laser deposition. These properties are strongly dependent on the deposition temperature during the deposition process. The deposition temperature has no significant influence onmore » the general structural properties but produces significant changes in the oxygen stoichiometry of the films. The density of the oxygen vacancies is found to be related to the optical band gap of the GaO{sub x} layer. It is proposed that the oxygen deficiency leads to defect band below the conduction band minimum that increases the electron affinity. These properties facilitate the use of amorphous GaO{sub x} as an electron transport layer in Cu(In,Ga)Se{sub 2} and in Cu{sub 2}O solar cells. Further it is shown that at low deposition temperatures, extrinsic doping with Sn is effective at low Sn concentrations.« less

  3. The physics of quantum materials

    NASA Astrophysics Data System (ADS)

    Keimer, B.; Moore, J. E.

    2017-11-01

    The physical description of all materials is rooted in quantum mechanics, which describes how atoms bond and electrons interact at a fundamental level. Although these quantum effects can in many cases be approximated by a classical description at the macroscopic level, in recent years there has been growing interest in material systems where quantum effects remain manifest over a wider range of energy and length scales. Such quantum materials include superconductors, graphene, topological insulators, Weyl semimetals, quantum spin liquids, and spin ices. Many of them derive their properties from reduced dimensionality, in particular from confinement of electrons to two-dimensional sheets. Moreover, they tend to be materials in which electrons cannot be considered as independent particles but interact strongly and give rise to collective excitations known as quasiparticles. In all cases, however, quantum-mechanical effects fundamentally alter properties of the material. This Review surveys the electronic properties of quantum materials through the prism of the electron wavefunction, and examines how its entanglement and topology give rise to a rich variety of quantum states and phases; these are less classically describable than conventional ordered states also driven by quantum mechanics, such as ferromagnetism.

  4. A comparative study of the structures and electronic properties of graphene fragments: A DFT and MP2 survey

    NASA Astrophysics Data System (ADS)

    de Carvalho, E. F. V.; Lopez-Castillo, A.; Roberto-Neto, O.

    2018-01-01

    Graphene can be viewed as sheet of benzene rings fused together forming a variety of structures including the trioxotriangulenes (TOTs) which is a class of organic molecules with electro-active properties. In order to clarify such properties, structures and electronic properties of the graphene fragments phenalenyl, triangulene, 6-oxophenalenoxyl, and X3TOT (X = H, F, Cl) are computed. Validation of the methodologies are carried out using the density functionals B3LYP, M06-2X, B2PLYP-D, and the MP2 theory, giving equilibrium geometries of benzene, naphthalene, and anthracene with mean unsigned error (MUE) of only 0.003, 0.007, 0.004, and 0.007 Å, respectively in relation to experiment.

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

    Antropov, Vladimir P; Antonov, Victor N

    We present a first-principles investigation of the electronic structure and physical properties of doped lithium nitridometalates Li 2(Li 1-xM x)N (LiMN) with M = Cr, Mn, Fe, Co, and Ni. The diverse properties include the equilibrium magnetic moments, magneto-crystalline anisotropy, magneto-optical Kerr spectra, and x-ray magnetic circular dichroism. We explain the colossal magnetic anisotropy in LiFeN by its unique electronic structure which ultimately leads to a series of unusual physical properties. The most unique property is a complete suppression of relativistic effects and freezing of orbital moments for in-plane orientation of the magnetization. This leads to the colossal spatial anisotropymore » of many magnetic properties including energy, Kerr, and dichroism effects. LiFeN is identified as an ultimate single-ion anisotropy system where a nearly insulating state can be produced by a spin orbital coupling alone. A very nontrivial strongly fluctuating and sign changing character of the magnetic anisotropy with electronic 3d-atomic doping is predicted theoretically. A large and highly anisotropic Kerr effect due to the interband transitions between atomic-like Fe 3d bands is found for LiFeN. A giant anisotropy of the x-ray magnetic circular dichroism for the Fe K spectrum and a very weak one for the Fe L 2,3 spectra in LiFeN are also predicted.« less

  6. Semiconducting compounds and devices incorporating same

    DOEpatents

    Marks, Tobin J; Facchetti, Antonio; Boudreault, Pierre-Luc; Miyauchi, Hiroyuki

    2014-06-17

    Disclosed are molecular and polymeric compounds having desirable properties as semiconducting materials. Such compounds can exhibit desirable electronic properties and possess processing advantages including solution-processability and/or good stability. Organic transistor and photovoltaic devices incorporating the present compounds as the active layer exhibit good device performance.

  7. Semiconducting compounds and devices incorporating same

    DOEpatents

    Marks, Tobin J.; Facchetti, Antonio; Boudreault, Pierre-Luc; Miyauchi, Hiroyuki

    2016-01-19

    Disclosed are molecular and polymeric compounds having desirable properties as semiconducting materials. Such compounds can exhibit desirable electronic properties and possess processing advantages including solution-processability and/or good stability. Organic transistor and photovoltaic devices incorporating the present compounds as the active layer exhibit good device performance.

  8. AB INITIO Molecular Dynamics Simulations on Local Structure and Electronic Properties in Liquid MgxBi1-x Alloys

    NASA Astrophysics Data System (ADS)

    Hao, Qing-Hai; You, Yu-Wei; Kong, Xiang-Shan; Liu, C. S.

    2013-03-01

    The microscopic structure and dynamics of liquid MgxBi1-x(x = 0.5, 0.6, 0.7) alloys together with pure liquid Mg and Bi metals were investigated by means of ab initio molecular dynamics simulations. We present results of structure properties including pair correlation function, structural factor, bond-angle distribution function and bond order parameter, and their composition dependence. The dynamical and electronic properties have also been studied. The structure factor and pair correlation function are in agreement with the available experimental data. The calculated bond-angle distribution function and bond order parameter suggest that the stoichiometric composition Mg3Bi2 exhibits a different local structure order compared with other concentrations, which help us understand the appearance of the minimum electronic conductivity at this composition observed in previous experiments.

  9. Through a Window, Brightly: A Review of Selected Nanofabricated Thin-Film Platforms for Spectroscopy, Imaging, and Detection.

    PubMed

    Dwyer, Jason R; Harb, Maher

    2017-09-01

    We present a review of the use of selected nanofabricated thin films to deliver a host of capabilities and insights spanning bioanalytical and biophysical chemistry, materials science, and fundamental molecular-level research. We discuss approaches where thin films have been vital, enabling experimental studies using a variety of optical spectroscopies across the visible and infrared spectral range, electron microscopies, and related techniques such as electron energy loss spectroscopy, X-ray photoelectron spectroscopy, and single molecule sensing. We anchor this broad discussion by highlighting two particularly exciting exemplars: a thin-walled nanofluidic sample cell concept that has advanced the discovery horizons of ultrafast spectroscopy and of electron microscopy investigations of in-liquid samples; and a unique class of thin-film-based nanofluidic devices, designed around a nanopore, with expansive prospects for single molecule sensing. Free-standing, low-stress silicon nitride membranes are a canonical structural element for these applications, and we elucidate the fabrication and resulting features-including mechanical stability, optical properties, X-ray and electron scattering properties, and chemical nature-of this material in this format. We also outline design and performance principles and include a discussion of underlying material preparations and properties suitable for understanding the use of alternative thin-film materials such as graphene.

  10. The [2+2] Cycloaddition-Retroelectrocyclization (CA-RE) Click Reaction: Facile Access to Molecular and Polymeric Push-Pull Chromophores.

    PubMed

    Michinobu, Tsuyoshi; Diederich, François

    2018-03-26

    The [2+2] cycloaddition-retroelectrocyclization (CA-RE) reaction between electron-rich alkynes and electron-deficient alkenes is an efficient procedure to create nonplanar donor-acceptor (D-A) chromophores in both molecular and polymeric platforms. They feature attractive properties including intramolecular charge-transfer (ICT) bands, nonlinear optical properties, and redox activities for use in next-generation electronic and optoelectronic devices. This Review summarizes the development of the CA-RE reaction, starting from the initial reports with organometallic compounds to the extension to purely organic systems. The structural requirements for rapid, high-yielding transformations with true click chemistry character are illustrated by examples that include the broad alkyne and alkene substitution modes. The CA-RE click reaction has been successfully applied to polymer synthesis, with the resulting polymeric push-pull chromophores finding many interesting applications. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  11. Electron Emission Properties of Insulator Materials Pertinent to the International Space Station

    NASA Technical Reports Server (NTRS)

    Thomson, C. D.; Zavyalov, V.; Dennison, J. R.; Corbridge, Jodie

    2004-01-01

    We present the results of our measurements of the electron emission properties of selected insulating and conducting materials used on the International Space Station (ISS). Utah State University (USU) has performed measurements of the electron-, ion-, and photon-induced electron emission properties of conductors for a few years, and has recently extended our capabilities to measure electron yields of insulators, allowing us to significantly expand current spacecraft material charging databases. These ISS materials data are used here to illustrate our various insulator measurement techniques that include: i) Studies of electron-induced secondary and backscattered electron yield curves using pulsed, low current electron beams to minimize deleterious affects of insulator charging. ii) Comparison of several methods used to determine the insulator 1st and 2nd crossover energies. These incident electron energies induce unity total yield at the transition between yields greater than and less than one with either negative or positive charging, respectively. The crossover energies are very important in determining both the polarity and magnitude of spacecraft surface potentials. iii) Evolution of electron emission energy spectra as a function of insulator charging used to determine the surface potential of insulators. iv) Surface potential evolution as a function of pulsed-electron fluence to determine how quickly insulators charge, and how this can affect subsequent electron yields. v) Critical incident electron energies resulting in electrical breakdown of insulator materials and the effect of breakdown on subsequent emission, charging and conduction. vi) Charge-neutralization techniques such as low-energy electron flooding and UV light irradiation to dissipate both positive and negative surface potentials during yield measurements. Specific ISS materials being tested at USU include chromic and sulfuric anodized aluminum, RTV-silicone solar array adhesives, solar cell cover glasses, Kapton, and gold. Further details of the USU testing facilities, the instrumentation used for insulator measurements, and the NASA/SEE Charge Collector materials database are provided in other Spacecraft Charging Conference presentations (Dennison, 2003b). The work presented was supported in part by the NASA Space Environments and Effects (SEE) Program, the Boeing Corporation, and a NASA Graduate Fellowship. Samples were supplied by Boeing, the Environmental Effects Group at Marshall Space Flight Center, and Sheldahl, Inc.

  12. Dielectric properties of graphene/MoS2 heterostructures from ab initio calculations and electron energy-loss experiments

    NASA Astrophysics Data System (ADS)

    Mohn, Michael J.; Hambach, Ralf; Wachsmuth, Philipp; Giorgetti, Christine; Kaiser, Ute

    2018-06-01

    High-energy electronic excitations of graphene and MoS2 heterostructures are investigated by momentum-resolved electron energy-loss spectroscopy in the range of 1 to 35 eV. The interplay of excitations on different sheets is understood in terms of long-range Coulomb interactions and is simulated using a combination of ab initio and dielectric model calculations. In particular, the layered electron-gas model is extended to thick layers by including the spatial dependence of the dielectric response in the direction perpendicular to the sheets. We apply this model to the case of graphene/MoS2/graphene heterostructures and discuss the possibility of extracting the dielectric properties of an encapsulated monolayer from measurements of the entire stack.

  13. Self-assembled phase-change nanowire for nonvolatile electronic memory

    NASA Astrophysics Data System (ADS)

    Jung, Yeonwoong

    One of the most important subjects in nanosciences is to identify and exploit the relationship between size and structural/physical properties of materials and to explore novel material properties at a small-length scale. Scale-down of materials is not only advantageous in realizing miniaturized devices but nanometer-sized materials often exhibit intriguing physical/chemical properties that greatly differ from their bulk counterparts. This dissertation studies self-assembled phase-change nanowires for future nonvolatile electronic memories, mainly focusing on their size-dependent memory switching properties. Owing to the one-dimensional, unique geometry coupled with the small and tunable sizes, bottom-designed nanowires offer great opportunities in terms for both fundamental science and practical engineering perspectives, which would be difficult to realize in conventional top-down based approaches. We synthesized chalcogenide phase-change nanowires of different compositions and sizes, and studied their electronic memory switching owing to the structural change between crystalline and amorphous phases. In particular, we investigated nanowire size-dependent memory switching parameters, including writing current, power consumption, and data retention times, as well as studying composition-dependent electronic properties. The observed size and composition-dependent switching and recrystallization kinetics are explained based on the heat transport model and heterogeneous nucleation theories, which help to design phase-change materials with better properties. Moreover, we configured unconventional heterostructured phase-change nanowire memories and studied their multiple memory states in single nanowire devices. Finally, by combining in-situ/ex-situ electron microscopy techniques and electrical measurements, we characterized the structural states involved in electrically-driven phase-change in order to understand the atomistic mechanism that governs the electronic memory switching through phase-change.

  14. Modeling Biophysical and Biological Properties From the Characteristics of the Molecular Electron Density, Electron Localization and Delocalization Matrices, and the Electrostatic Potential

    PubMed Central

    Matta*, Chérif F

    2014-01-01

    The electron density and the electrostatic potential are fundamentally related to the molecular hamiltonian, and hence are the ultimate source of all properties in the ground- and excited-states. The advantages of using molecular descriptors derived from these fundamental scalar fields, both accessible from theory and from experiment, in the formulation of quantitative structure-to-activity and structure-to-property relationships, collectively abbreviated as QSAR, are discussed. A few such descriptors encode for a wide variety of properties including, for example, electronic transition energies, pKa's, rates of ester hydrolysis, NMR chemical shifts, DNA dimers binding energies, π-stacking energies, toxicological indices, cytotoxicities, hepatotoxicities, carcinogenicities, partial molar volumes, partition coefficients (log P), hydrogen bond donor capacities, enzyme–substrate complementarities, bioisosterism, and regularities in the genetic code. Electronic fingerprinting from the topological analysis of the electron density is shown to be comparable and possibly superior to Hammett constants and can be used in conjunction with traditional bulk and liposolubility descriptors to accurately predict biological activities. A new class of descriptors obtained from the quantum theory of atoms in molecules' (QTAIM) localization and delocalization indices and bond properties, cast in matrix format, is shown to quantify transferability and molecular similarity meaningfully. Properties such as “interacting quantum atoms (IQA)” energies which are expressible into an interaction matrix of two body terms (and diagonal one body “self” terms, as IQA energies) can be used in the same manner. The proposed QSAR-type studies based on similarity distances derived from such matrix representatives of molecular structure necessitate extensive investigation before their utility is unequivocally established. © 2014 The Author and the Journal of Computational Chemistry Published by Wiley Periodicals, Inc. PMID:24777743

  15. First principles and Debye model study of the thermodynamic, electronic and optical properties of MgO under high-temperature and pressure

    NASA Astrophysics Data System (ADS)

    Miao, Yurun; Li, Huayang; Wang, Hongjuan; He, Kaihua; Wang, Qingbo

    2018-02-01

    First principles and quasi-harmonic Debye model have been used to study the thermodynamic properties, enthalpies, electronic and optical properties of MgO up to the core-mantle boundary (CMB) condition (137 GPa and 3700 K). Thermodynamic properties calculation includes thermal expansion coefficient and capacity, which have been studied up to the CMB pressure (137 GPa) and temperature (3700 K) by the Debye model with generalized gradient approximation (GGA) and local-density approximation (LDA). First principles with hybrid functional method (PBE0) has been used to calculate the electronic and optical properties under pressure up to 137 GPa and 0 K. Our results show the Debye model with LDA and first principles with PBE0 can provide accurate thermodynamic properties, enthalpies, electronic and optical properties. Calculated enthalpies show that MgO keep NaCl (B1) structure up to 137 GPa. And MgO is a direct bandgap insulator with a 7.23 eV calculated bandgap. The bandgap increased with increasing pressure, which will induce a blue shift of optical properties. We also calculated the density of states (DOS) and discussed the relation between DOS and band, optical properties. Equations were used to fit the relations between pressure and bandgaps, absorption coefficient (α(ω)) of MgO. The equations can be used to evaluate pressure after careful calibration. Our calculations can not only be used to identify some geological processes, but also offer a reference to the applications of MgO in the future.

  16. n-Channel semiconductor materials design for organic complementary circuits.

    PubMed

    Usta, Hakan; Facchetti, Antonio; Marks, Tobin J

    2011-07-19

    Organic semiconductors have unique properties compared to traditional inorganic materials such as amorphous or crystalline silicon. Some important advantages include their adaptability to low-temperature processing on flexible substrates, low cost, amenability to high-speed fabrication, and tunable electronic properties. These features are essential for a variety of next-generation electronic products, including low-power flexible displays, inexpensive radio frequency identification (RFID) tags, and printable sensors, among many other applications. Accordingly, the preparation of new materials based on π-conjugated organic molecules or polymers has been a central scientific and technological research focus over the past decade. Currently, p-channel (hole-transporting) materials are the leading class of organic semiconductors. In contrast, high-performance n-channel (electron-transporting) semiconductors are relatively rare, but they are of great significance for the development of plastic electronic devices such as organic field-effect transistors (OFETs). In this Account, we highlight the advances our team has made toward realizing moderately and highly electron-deficient n-channel oligomers and polymers based on oligothiophene, arylenediimide, and (bis)indenofluorene skeletons. We have synthesized and characterized a "library" of structurally related semiconductors, and we have investigated detailed structure-property relationships through optical, electrochemical, thermal, microstructural (both single-crystal and thin-film), and electrical measurements. Our results reveal highly informative correlations between structural parameters at various length scales and charge transport properties. We first discuss oligothiophenes functionalized with perfluoroalkyl and perfluoroarene substituents, which represent the initial examples of high-performance n-channel semiconductors developed in this project. The OFET characteristics of these compounds are presented with an emphasis on structure-property relationships. We then examine the synthesis and properties of carbonyl-functionalized oligomers, which constitute second-generation n-channel oligothiophenes, in both vacuum- and solution-processed FETs. These materials have high carrier mobilities and good air stability. In parallel, exceptionally electron-deficient cyano-functionalized arylenediimide derivatives are discussed as early examples of thermodynamically air-stable, high-performance n-channel semiconductors; they exhibit record electron mobilities of up to 0.64 cm(2)/V·s. Furthermore, we provide an overview of highly soluble ladder-type macromolecular semiconductors as OFET components, which combine ambient stability with solution processibility. A high electron mobility of 0.16 cm(2)/V·s is obtained under ambient conditions for solution-processed films. Finally, examples of polymeric n-channel semiconductors with electron mobilities as high as 0.85 cm(2)/V·s are discussed; these constitute an important advance toward fully printed polymeric electronic circuitry. Density functional theory (DFT) computations reveal important trends in molecular physicochemical and semiconducting properties, which, when combined with experimental data, shed new light on molecular charge transport characteristics. Our data provide the basis for a fundamental understanding of charge transport in high-performance n-channel organic semiconductors. Moreover, our results provide a road map for developing functional, complementary organic circuitry, which requires combining p- and n-channel transistors.

  17. Point defects in Cd(Zn)Te and TlBr: Theory

    NASA Astrophysics Data System (ADS)

    Lordi, Vincenzo

    2013-09-01

    The effects of various crystal defects on the performances of CdTe, CdZnxTe (CZT), and TlBr for room-temperature high-energy radiation detection are examined using first-principles theoretical methods. The predictive, parameter-free, atomistic approaches used provide fundamental understanding of defect properties that are difficult to measure and also allow rapid screening of possibilities for material engineering, such as optimal doping and annealing conditions. Several recent examples from the author's work are reviewed, including: (i) accurate calculations of the thermodynamic and electronic properties of native point defects and point defect complexes in CdTe and CZT; (ii) the effects of Zn alloying on the native point defect properties in CZT; (iii) point defect diffusion and binding leading to Te clustering in Cd(Zn)Te; (iv) the profound effect of native point defects—principally vacancies—on the intrinsic material properties of TlBr, particularly its electronic and ionic conductivity; and (v) a study on doping TlBr to independently control the electronic and ionic conductivity.

  18. Effect of (Ag, Sn) Doping on the Structure and Optical Properties of Au Nanocluster

    NASA Astrophysics Data System (ADS)

    Balu, Radhakrishnan; Karna, Shashi

    2014-03-01

    Noble metal nanoclusters (NCs) consisting of a few to 35 atoms in size in the sub 2 nm range dimension are considered to be nontoxic as opposed to nanoparticles that are cytotoxic. Also, due to the quantum confinement of electrons, these NCs exhibit atom-like energy spectrum and display fluorescent properties useful in a wide range of applications, including medical diagnosis. The unique features of NCs such as size-tunable optical properties, intense fluorescence in the visible, and biocompatibility have stimulated an active area of investigation of noble metal NCs comprised of Au, Ag, Cu, and Pt. Furthermore, the electronic properties of nanoclusters can be modified by combining them with other elements. In this study, we consider the space-filled configuration of Au32 NC and investigate the effects of Ag and Sn atom incorporation on geometry and electronic spectrum. Our study suggests that Ag and Sn doping of Au32 NC red-shifts the absorption maximum and also reduces the oscillator strength.

  19. Field Emission Properties of Carbon Nanotube Fibers and Sheets for a High Current Electron Source

    NASA Astrophysics Data System (ADS)

    Christy, Larry

    Field emission (FE) properties of carbon nanotube (CNT) fibers from Rice University and the University of Cambridge have been studied for use within a high current electron source for a directed energy weapon. Upon reviewing the performance of these two prevalent CNT fibers, cathodes were designed with CNT fibers from the University of Cincinnati Nanoworld Laboratory. Cathodes composed of a single CNT fiber, an array of three CNT fibers, and a nonwoven CNT sheet were investigated for FE properties; the goal was to design a cathode with emission current in excess of 10 mA. Once the design phase was complete, the cathode samples were fabricated, characterized, and then analyzed to determine FE properties. Electrical conductivity of the CNT fibers was characterized with a 4-probe technique. FE characteristics were measured in an ultra-high vacuum chamber at Wright-Patterson Air Force Base. The arrayed CNT fiber and the enhanced nonwoven CNT sheet emitter design demonstrated the most promising FE properties. Future work will include further analysis and cathode design using this nonwoven CNT sheet material to increase peak current performance during electron emission.

  20. Structure and properties of fixed joints formed by ultrasonic-assisted friction-stir welding

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

    Fortuna, S. V., E-mail: s-fortuna@ispms.ru; Ivanov, K. V., E-mail: ikv@ispms.ru; Eliseev, A. A., E-mail: alan@ispms.ru

    2015-10-27

    This paper deals with structure and properties of aluminum alloy 7475 and its joints obtained by friction stir welding including under ultrasonic action. Microhardness measurements show that ultrasonic action increases strength properties of the joints. Optical and transmission electron microscopy reveals that this effect is related to the precipitation of tertiary coherent S-and T-phase particles.

  1. Diffuse Surface Scattering in the Plasmonic Resonances of Ultralow Electron Density Nanospheres.

    PubMed

    Monreal, R Carmina; Antosiewicz, Tomasz J; Apell, S Peter

    2015-05-21

    Localized surface plasmon resonances (LSPRs) have recently been identified in extremely diluted electron systems obtained by doping semiconductor quantum dots. Here, we investigate the role that different surface effects, namely, electronic spill-out and diffuse surface scattering, play in the optical properties of these ultralow electron density nanosystems. Diffuse scattering originates from imperfections or roughness at a microscopic scale on the surface. Using an electromagnetic theory that describes this mechanism in conjunction with a dielectric function including the quantum size effect, we find that the LSPRs show an oscillatory behavior in both position and width for large particles and a strong blue shift in energy and an increased width for smaller radii, consistent with recent experimental results for photodoped ZnO nanocrystals. We thus show that the commonly ignored process of diffuse surface scattering is a more important mechanism affecting the plasmonic properties of ultralow electron density nanoparticles than the spill-out effect.

  2. Interface Engineering for Nanoelectronics.

    PubMed

    Hacker, C A; Bruce, R C; Pookpanratana, S J

    2017-01-01

    Innovation in the electronics industry is tied to interface engineering as devices increasingly incorporate new materials and shrink. Molecular layers offer a versatile means of tuning interfacial electronic, chemical, physical, and magnetic properties enabled by a wide variety of molecules available. This paper will describe three instances where we manipulate molecular interfaces with a specific focus on the nanometer scale characterization and the impact on the resulting performance. The three primary themes include, 1-designer interfaces, 2-electronic junction formation, and 3-advancing metrology for nanoelectronics. We show the ability to engineer interfaces through a variety of techniques and demonstrate the impact on technologies such as molecular memory and spin injection for organic electronics. Underpinning the successful modification of interfaces is the ability to accurately characterize the chemical and electronic properties and we will highlight some measurement advances key to our understanding of the interface engineering for nanoelectronics.

  3. Interface Engineering for Nanoelectronics

    PubMed Central

    Hacker, C. A.; Bruce, R. C.; Pookpanratana, S. J.

    2017-01-01

    Innovation in the electronics industry is tied to interface engineering as devices increasingly incorporate new materials and shrink. Molecular layers offer a versatile means of tuning interfacial electronic, chemical, physical, and magnetic properties enabled by a wide variety of molecules available. This paper will describe three instances where we manipulate molecular interfaces with a specific focus on the nanometer scale characterization and the impact on the resulting performance. The three primary themes include, 1-designer interfaces, 2-electronic junction formation, and 3-advancing metrology for nanoelectronics. We show the ability to engineer interfaces through a variety of techniques and demonstrate the impact on technologies such as molecular memory and spin injection for organic electronics. Underpinning the successful modification of interfaces is the ability to accurately characterize the chemical and electronic properties and we will highlight some measurement advances key to our understanding of the interface engineering for nanoelectronics. PMID:29276553

  4. Highly Conductive Nano-Silver Circuits by Inkjet Printing

    NASA Astrophysics Data System (ADS)

    Zhu, Dongbin; Wu, Minqiang

    2018-06-01

    Inkjet technology has become popular in the field of printed electronics due to its superior properties such as simple processes and printable complex patterns. Electrical conductivity of the circuits is one of the key factors in measuring the performance of printed electronics, which requires great material properties and a manufactured process. With excellent conductivity and ductility, silver is an ideal material as the wire connecting components. This review summarizes the progress of conductivity studies on inkjet printed nano-silver lines, including ink composition and nanoparticle morphology, deposition of nano-silver lines with uniform and high aspect ratios, sintering mechanisms and alternative methods of thermal sintering. Finally, the research direction on inkjet printed electronics is proposed.

  5. Electronic structure and optical properties of metal doped tetraphenylporphyrins

    NASA Astrophysics Data System (ADS)

    Shah, Esha V.; Roy, Debesh R.

    2018-05-01

    A density functional scrutiny on the structure, electronic and optical properties of metal doped tetraphenylporphyrins MTPP (M=Fe, Co, Ni) is performed. The structural stability of the molecules is evaluated based on the electronic parameters like HOMO-LUMO gap (HLG), chemical hardness (η) and binding energy of the central metal atom to the molecular frame etc. The computed UltraViolet-Visible (UV-Vis) optical absorption spectra for all the compounds are also compared. The molecular structures reported are the lowest energy configurations. The entire calculations are carried out with a widely reliable functional, viz. B3LYP with a popular basis set which includes a scaler relativistic effect, viz. LANL2DZ.

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

    Bishnoi, Dimple

    In this paper, we demonstrate theoretically that the Quantum dots are quite interesting for the electronics industry. Semiconductor quantum dots (QDs) are nanometer-scale crystals, which have unique photo physical, quantum electrical properties, size-dependent optical properties, There small size means that electrons do not have to travel as far as with larger particles, thus electronic devices can operate faster. Cheaper than modern commercial solar cells while making use of a wider variety of photon energies, including “waste heat” from the sun’s energy. Quantum dots can be used in tandem cells, which are multi junction photovoltaic cells or in the intermediate bandmore » setup. PbSe (lead selenide) is commonly used in quantum dot solar cells.« less

  7. Tamper indicating bolt

    DOEpatents

    Blagin, Sergei V.; Barkanov, Boris P.

    2004-09-14

    A tamper-indicating fastener has a cylindrical body with threads extending from one end along a portion of the body, and a tamper indicating having a transducer for converting physical properties of the body into electronic data; electronics for recording the electronic data; and means for communicating the recorded information to a remote location from said fastener. The electronics includes a capacitor that varies as a function of force applied by the fastener, and non-volatile memory for recording instances when the capacitance varies, providing an indication of unauthorized access.

  8. Thermodynamic properties and transport coefficients of two-temperature helium thermal plasmas

    NASA Astrophysics Data System (ADS)

    Guo, Xiaoxue; Murphy, Anthony B.; Li, Xingwen

    2017-03-01

    Helium thermal plasmas are in widespread use in arc welding and many other industrial applications. Simulation of these processes relies on accurate plasma property data, such as plasma composition, thermodynamic properties and transport coefficients. Departures from LTE (local thermodynamic equilibrium) generally occur in some regions of helium plasmas. In this paper, properties are calculated allowing for different values of the electron temperature, T e, and heavy-species temperature, T h, at atmospheric pressure from 300 K to 30 000 K. The plasma composition is first calculated using the mass action law, and the two-temperature thermodynamic properties are then derived. The viscosity, diffusion coefficients, electrical conductivity and thermal conductivity of the two-temperature helium thermal plasma are obtained using a recently-developed method that retains coupling between electrons and heavy species by including the electron-heavy-species collision term in the heavy-species Boltzmann equation. It is shown that the viscosity and the diffusion coefficients strongly depend on non-equilibrium ratio θ (θ ={{T}\\text{e}}/{{T}\\text{h}} ), through the plasma composition and the collision integrals. The electrical conductivity, which depends on the electron number density and ordinary diffusion coefficients, and the thermal conductivity have similar dependencies. The choice of definition of the Debye length is shown to affect the electrical conductivity significantly for θ  >  1. By comparing with literature data, it is shown that the coupling between electrons and heavy species has a significant influence on the electrical conductivity, but not on the viscosity. Plasma properties are tabulated in the supplementary data.

  9. Electron-electron interactions in artificial graphene

    NASA Astrophysics Data System (ADS)

    Rasanen, Esa

    2013-03-01

    Recent advances in the creation and modulation of graphenelike systems are introducing a science of ``designer Dirac materials.'' In its original definition, artificial graphene is a man-made nanostructure that consists of identical potential wells (quantum dots) arranged in an adjustable honeycomb lattice in the two-dimensional electron gas. As our ability to control the quality of artificial graphene samples improves, so grows the need for an accurate theory of its electronic properties, including the effects of electron-electron interactions. Here we determine those effects on the band structure and on the emergence of Dirac points, and discuss future investigations and challenges in this field.

  10. A theoretical probe of high-valence uranium and transuranium silylamides: Structural and redox properties

    NASA Astrophysics Data System (ADS)

    Zhong, Yu-Xi; Guo, Yuan-Ru; Pan, Qing-Jiang

    2016-02-01

    Relativistic density functional theory was used to explore the structural and redox properties of 18 prototypical actinyl silylamides including a variation of metals (U, Np and Pu), metal oxidation states (VI and V) and equatorial ligands. A theoretical approach associated with implicit solvation and spin-orbit/multiplet corrections was proved to be reliable. A marked shift of reduction potentials of actinyl silylamides caused by changes of equatorial coordination ligands and implicit solvation was elucidated by analyses of electronic structures and single-electron reduction mechanism.

  11. Statistical properties of radiation power levels from a high-gain free-electron laser at and beyond saturation

    NASA Astrophysics Data System (ADS)

    Schroeder, C. B.; Fawley, W. M.; Esarey, E.

    2003-07-01

    We investigate the statistical properties (e.g., shot-to-shot power fluctuations) of the radiation from a high-gain free-electron laser (FEL) operating in the nonlinear regime. We consider the case of an FEL amplifier reaching saturation whose shot-to-shot fluctuations in input radiation power follow a gamma distribution. We analyze the corresponding output power fluctuations at and beyond saturation, including beam energy spread effects, and find that there are well-characterized values of undulator length for which the fluctuations reach a minimum.

  12. Modular droplet actuator drive

    NASA Technical Reports Server (NTRS)

    Pollack, Michael G. (Inventor); Paik, Philip (Inventor)

    2011-01-01

    A droplet actuator drive including a detection apparatus for sensing a property of a droplet on a droplet actuator; circuitry for controlling the detection apparatus electronically coupled to the detection apparatus; a droplet actuator cartridge connector arranged so that when a droplet actuator cartridge electronically is coupled thereto: the droplet actuator cartridge is aligned with the detection apparatus; and the detection apparatus can sense the property of the droplet on a droplet actuator; circuitry for controlling a droplet actuator coupled to the droplet actuator connector; and the droplet actuator circuitry may be coupled to a processor.

  13. Electronic Chemical Potentials of Porous Metal–Organic Frameworks

    PubMed Central

    2014-01-01

    The binding energy of an electron in a material is a fundamental characteristic, which determines a wealth of important chemical and physical properties. For metal–organic frameworks this quantity is hitherto unknown. We present a general approach for determining the vacuum level of porous metal–organic frameworks and apply it to obtain the first ionization energy for six prototype materials including zeolitic, covalent, and ionic frameworks. This approach for valence band alignment can explain observations relating to the electrochemical, optical, and electrical properties of porous frameworks. PMID:24447027

  14. Signature properties of water: Their molecular electronic origins

    PubMed Central

    Jones, Andrew P.; Cipcigan, Flaviu S.; Crain, Jason; Martyna, Glenn J.

    2015-01-01

    Water challenges our fundamental understanding of emergent materials properties from a molecular perspective. It exhibits a uniquely rich phenomenology including dramatic variations in behavior over the wide temperature range of the liquid into water’s crystalline phases and amorphous states. We show that many-body responses arising from water’s electronic structure are essential mechanisms harnessed by the molecule to encode for the distinguishing features of its condensed states. We treat the complete set of these many-body responses nonperturbatively within a coarse-grained electronic structure derived exclusively from single-molecule properties. Such a “strong coupling” approach generates interaction terms of all symmetries to all orders, thereby enabling unique transferability to diverse local environments such as those encountered along the coexistence curve. The symmetries of local motifs that can potentially emerge are not known a priori. Consequently, electronic responses unfiltered by artificial truncation are then required to embody the terms that tip the balance to the correct set of structures. Therefore, our fully responsive molecular model produces, a simple, accurate, and intuitive picture of water’s complexity and its molecular origin, predicting water’s signature physical properties from ice, through liquid–vapor coexistence, to the critical point. PMID:25941394

  15. 77 FR 65394 - Intent To Request Renewal From OMB of One Current Public Collection of Information: Aviation...

    Federal Register 2010, 2011, 2012, 2013, 2014

    2012-10-26

    ... carriers' costs related to screening passengers and property in calendar year 2000. DATES: Send your... respond, including using appropriate automated, electronic, mechanical, or other technological collection... carriers' aggregate and individual costs, respectively, for screening passengers and property in calendar...

  16. 78 FR 37199 - Submission for OMB Review; Comment Request

    Federal Register 2010, 2011, 2012, 2013, 2014

    2013-06-20

    ... those who are to respond, including through the use of appropriate automated, electronic, mechanical, or..., strike with great destructive forces. To reduce risks to life and property from earthquakes, Congress... programs; and (3) reduce the risk to life and property through the use of approved building codes aimed at...

  17. Assessment of the electronic structure and properties of trichothecene toxins using density functional theory

    USDA-ARS?s Scientific Manuscript database

    A comprehensive quantum chemical study was carried out on 34 type A and type B trichothecenes, including selected derivatives and biosynthetic precursors of deoxynivalenol, nivalenol, and T-2 toxin. Quantum parameters, Natural Bond Orbital (NBO) analysis, and molecular properties were calculated on ...

  18. Evaluation of high temperature dielectric films for high voltage power electronic applications

    NASA Technical Reports Server (NTRS)

    Suthar, J. L.; Laghari, J. R.

    1992-01-01

    Three high temperature films, polyimide, Teflon perfluoroalkoxy and poly-P-xylene, were evaluated for possible use in high voltage power electronic applications, such as in high energy density capacitors, cables and microelectronic circuits. The dielectric properties, including permittivity and dielectric loss, were obtained in the frequency range of 50 Hz to 100 kHz at temperatures up to 200 C. The dielectric strengths at 60 Hz were determined as a function of temperature to 250 C. Confocal laser microscopy was performed to diagnose for voids and microimperfections within the film structure. The results obtained indicate that all films evaluated are capable of maintaining their high voltage properties, with minimal degradation, at temperatures up to 200 C. However, above 200 C, they lose some of their electrical properties. These films may therefore become viable candidates for high voltage power electronic applications at high temperatures.

  19. First-principles predictions of structural, mechanical and electronic properties of βTiNb under high pressure

    NASA Astrophysics Data System (ADS)

    Wang, Z. P.; Fang, Q. H.; Li, J.; Liu, B.

    2018-04-01

    Structural, mechanical and electronic properties of βTiNb alloy under high pressure have been investigated based on the density functional theory (DFT). The dependences of dimensionless volume ratio, elastic constants, bulk modulus, Young's modulus, shear modulus, ductile/brittle, anisotropy and Poisson's ratio on applied pressure are all calculated successfully. The results reveal that βTiNb alloy is mechanically stable under pressure below 23.45 GPa, and the pressure-induced phase transformation could occur beyond this critical value. Meanwhile, the applied pressure can effectively promote the mechanical properties of βTiNb alloy, including the resistances to volume change, elastic deformation and shear deformation, as well as the material ductility and metallicity. Furthermore, the calculated electronic structures testify that βTiNb alloy performs the metallicity and the higher pressure reduces the structural stability of unit cell.

  20. The Electronic Library and the Online Classroom: A Technical, Legal, Ethical, and Moral Perspective.

    ERIC Educational Resources Information Center

    Latimore, Ritchie R.

    This paper addresses online classroom and electronic library issues which include the myriad of technical difficulties encountered, along with physical and intellectual property rights. It also makes a statistical comparison of two proportions of Internet access between city and rural schools. An inescapable time lag between the introduction of…

  1. Theoretical study of actinide monocarbides (ThC, UC, PuC, and AmC)

    NASA Astrophysics Data System (ADS)

    Pogány, Peter; Kovács, Attila; Visscher, Lucas; Konings, Rudy J. M.

    2016-12-01

    A study of four representative actinide monocarbides, ThC, UC, PuC, and AmC, has been performed with relativistic quantum chemical calculations. The two applied methods were multireference complete active space second-order perturbation theory (CASPT2) including the Douglas-Kroll-Hess Hamiltonian with all-electron basis sets and density functional theory with the B3LYP exchange-correlation functional in conjunction with relativistic pseudopotentials. Beside the ground electronic states, the excited states up to 17 000 cm-1 have been determined. The molecular properties explored included the ground-state geometries, bonding properties, and the electronic absorption spectra. According to the occupation of the bonding orbitals, the calculated electronic states were classified into three groups, each leading to a characteristic bond distance range for the equilibrium geometry. The ground states of ThC, UC, and PuC have two doubly occupied π orbitals resulting in short bond distances between 1.8 and 2.0 Å, whereas the ground state of AmC has significant occupation of the antibonding orbitals, causing a bond distance of 2.15 Å.

  2. Single-particle properties of the Hubbard model in a novel three-pole approximation

    NASA Astrophysics Data System (ADS)

    Di Ciolo, Andrea; Avella, Adolfo

    2018-05-01

    We study the 2D Hubbard model using the Composite Operator Method within a novel three-pole approximation. Motivated by the long-standing experimental puzzle of the single-particle properties of the underdoped cuprates, we include in the operatorial basis, together with the usual Hubbard operators, a field describing the electronic transitions dressed by the nearest-neighbor spin fluctuations, which play a crucial role in the unconventional behavior of the Fermi surface and of the electronic dispersion. Then, we adopt this approximation to study the single-particle properties in the strong coupling regime and find an unexpected behavior of the van Hove singularity that can be seen as a precursor of a pseudogap regime.

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

    Zhao, G. Q.; Feng, H. Q.; Liu, Q.

    Energetic electrons with power-law spectra are commonly observed in astrophysics. This paper investigates electron cyclotron maser emission (ECME) from the power-law electrons, in which strong pitch-angle anisotropy is emphasized. The electron distribution function proposed in this paper can describe various types of pitch-angle anisotropy. Results show that the emission properties of ECME, including radiation growth, propagation, and frequency properties, depend considerably on the types of electron pitch-angle anisotropy, and different wave modes show different dependences on the pitch angle of electrons. In particular, the maximum growth rate of the X2 mode rapidly decreases with respect to the electron pitch-angle cosinemore » μ {sub 0} at which the electron distribution peaks, while the growth rates for other modes (X1, O1, O2) initially increase before decreasing as μ {sub 0} increases. Moreover, the O mode, as well as the X mode, can be the fastest growth mode, in terms of not only the plasma parameter but also the type of electron pitch-angle distribution. This result presents a significant extension of the recent researches on ECME driven by the lower energy cutoff of power-law electrons, in which the X mode is generally the fastest growth mode.« less

  4. Modeling quantum yield, emittance, and surface roughness effects from metallic photocathodes

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

    Dimitrov, D. A.; Bell, G. I.; Smedley, J.

    Here, detailed measurements of momentum distributions of emitted electrons have allowed the investigation of the thermal limit of the transverse emittance from metal photocathodes. Furthermore, recent developments in material design and growth have resulted in photocathodes that can deliver high quantum efficiency and are sufficiently robust to use in high electric field gradient photoinjectors and free electron lasers. The growth process usually produces photoemissive material layers with rough surface profiles that lead to transverse accelerating fields and possible work function variations, resulting in emittance growth. To better understand the effects of temperature, density of states, and surface roughness on themore » properties of emitted electrons, we have developed realistic three-dimensional models for photocathode materials with grated surface structures. They include general modeling of electron excitation due to photon absorption, charge transport, and emission from flat and rough metallic surfaces. The models also include image charge and field enhancement effects. We report results from simulations with flat and rough surfaces to investigate how electron scattering, controlled roughness, work function variation, and field enhancement affect emission properties. Comparison of simulation results with measurements of the quantum yield and transverse emittance from flat Sb emission surfaces shows the importance of including efficient modeling of photon absorption, temperature effects, and the material density of states to achieve agreement with the experimental data.« less

  5. Modeling quantum yield, emittance, and surface roughness effects from metallic photocathodes

    DOE PAGES

    Dimitrov, D. A.; Bell, G. I.; Smedley, J.; ...

    2017-10-26

    Here, detailed measurements of momentum distributions of emitted electrons have allowed the investigation of the thermal limit of the transverse emittance from metal photocathodes. Furthermore, recent developments in material design and growth have resulted in photocathodes that can deliver high quantum efficiency and are sufficiently robust to use in high electric field gradient photoinjectors and free electron lasers. The growth process usually produces photoemissive material layers with rough surface profiles that lead to transverse accelerating fields and possible work function variations, resulting in emittance growth. To better understand the effects of temperature, density of states, and surface roughness on themore » properties of emitted electrons, we have developed realistic three-dimensional models for photocathode materials with grated surface structures. They include general modeling of electron excitation due to photon absorption, charge transport, and emission from flat and rough metallic surfaces. The models also include image charge and field enhancement effects. We report results from simulations with flat and rough surfaces to investigate how electron scattering, controlled roughness, work function variation, and field enhancement affect emission properties. Comparison of simulation results with measurements of the quantum yield and transverse emittance from flat Sb emission surfaces shows the importance of including efficient modeling of photon absorption, temperature effects, and the material density of states to achieve agreement with the experimental data.« less

  6. Recent Advances of Graphitic Carbon Nitride-Based Structures and Applications in Catalyst, Sensing, Imaging, and LEDs

    NASA Astrophysics Data System (ADS)

    Wang, Aiwu; Wang, Chundong; Fu, Li; Wong-Ng, Winnie; Lan, Yucheng

    2017-10-01

    The graphitic carbon nitride (g-C3N4) which is a two-dimensional conjugated polymer has drawn broad interdisciplinary attention as a low-cost, metal-free, and visible-light-responsive photocatalyst in the area of environmental remediation. The g-C3N4-based materials have excellent electronic band structures, electron-rich properties, basic surface functionalities, high physicochemical stabilities and are "earth-abundant." This review summarizes the latest progress related to the design and construction of g-C3N4-based materials and their applications including catalysis, sensing, imaging, and white-light-emitting diodes. An outlook on possible further developments in g-C3N4-based research for emerging properties and applications is also included.

  7. A wide bandwidth free-electron laser with mode locking using current modulation.

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

    Kur, E.; Dunning, D. J.; McNeil, B. W. J.

    2011-01-20

    A new scheme for mode locking a free-electron laser amplifier is proposed based on electron beam current modulation. It is found that certain properties of the original concept, based on the energy modulation of electrons, are improved including the spectral brightness of the source and the purity of the series of short pulses. Numerical comparisons are made between the new and old schemes and between a mode-locked free-electron laser and self-amplified spontaneous emission free-electron laser. Illustrative examples using a hypothetical mode-locked free-electron laser amplifier are provided. The ability to generate intense coherent radiation with a large bandwidth is demonstrated.

  8. Functionalization of group-14 two-dimensional materials

    NASA Astrophysics Data System (ADS)

    Krawiec, Mariusz

    2018-06-01

    The great success of graphene has boosted intensive search for other single-layer thick materials, mainly composed of group-14 atoms arranged in a honeycomb lattice. This new class of two-dimensional (2D) crystals, known as 2D-Xenes, has become an emerging field of intensive research due to their remarkable electronic properties and the promise for a future generation of nanoelectronics. In contrast to graphene, Xenes are not completely planar, and feature a low buckled geometry with two sublattices displaced vertically as a result of the interplay between sp2 and sp3 orbital hybridization. In spite of the buckling, the outstanding electronic properties of graphene governed by Dirac physics are preserved in Xenes too. The buckled structure also has several advantages over graphene. Together with the spin–orbit (SO) interaction it may lead to the emergence of various experimentally accessible topological phases, like the quantum spin Hall effect. This in turn would lead to designing and building new electronic and spintronic devices, like topological field effect transistors. In this regard an important issue concerns the electron energy gap, which for Xenes naturally exists owing to the buckling and SO interaction. The electronic properties, including the magnitude of the energy gap, can further be tuned and controlled by external means. Xenes can easily be functionalized by substrate, chemical adsorption, defects, charge doping, external electric field, periodic potential, in-plane uniaxial and biaxial stress, and out-of-plane long-range structural deformation, to name a few. This topical review explores structural, electronic and magnetic properties of Xenes and addresses the question of their functionalization in various ways, including external factors acting simultaneously. It also points to future directions to be explored in functionalization of Xenes. The results of experimental and theoretical studies obtained so far have many promising features making the 2D-Xene materials important players in the field of future nanoelectronics and spintronics.

  9. The Effects of Molecular Properties on Ready Biodegradation of Aromatic Compounds in the OECD 301B CO2 Evolution Test.

    PubMed

    He, Mei; Mei, Cheng-Fang; Sun, Guo-Ping; Li, Hai-Bei; Liu, Lei; Xu, Mei-Ying

    2016-07-01

    Ready biodegradation is the primary biodegradability of a compound, which is used for discriminating whether a compound could be rapidly and readily biodegraded in the natural ecosystems in a short period and has been applied extensively in the environmental risk assessment of many chemicals. In this study, the effects of 24 molecular properties (including 2 physicochemical parameters, 10 geometrical parameters, 6 topological parameters, and 6 electronic parameters) on the ready biodegradation of 24 kinds of synthetic aromatic compounds were investigated using the OECD 301B CO2 Evolution test. The relationship between molecular properties and ready biodegradation of these aromatic compounds varied with molecular properties. A significant inverse correlation was found for the topological parameter TD, five geometrical parameters (Rad, CAA, CMA, CSEV, and N c), and the physicochemical parameter K ow, and a positive correlation for two topological parameters TC and TVC, whereas no significant correlation was observed for any of the electronic parameters. Based on the correlations between molecular properties and ready biodegradation of these aromatic compounds, the importance of molecular properties was demonstrated as follows: geometrical properties > topological properties > physicochemical properties > electronic properties. Our study first demonstrated the effects of molecular properties on ready biodegradation by a number of experiment data under the same experimental conditions, which should be taken into account to better guide the ready biodegradation tests and understand the mechanisms of the ready biodegradation of aromatic compounds.

  10. Designing a porous-crystalline structure of β-Ga2O3: a potential approach to tune its opto-electronic properties.

    PubMed

    Banerjee, Swastika; Jiang, Xiangwei; Wang, Lin-Wang

    2018-04-04

    β-Ga2O3 has drawn recent attention as a state-of-the-art electronic material due to its stability, optical transparency and appealing performance in power devices. However, it has also found a wider range of opto-electronic applications including photocatalysis, especially in its porous form. For such applications, a lower band gap must be obtained and an electron-hole spatial separation would be beneficial. Like many other metal oxides (e.g. Al2O3), Ga2O3 can also form various types of porous structure. In the present study, we investigate how its optical and electronic properties can be changed in a particular porous structure with stoichiometrically balanced and extended vacancy channels. We apply a set of first principles computational methods to investigate the formation and the structural, dynamic, and opto-electronic properties. We find that such an extended vacancy channel is mechanically stable and has relatively low formation energy. We also find that this results in a spatial separation of the electron and hole, forming a long-lived charge transfer state that has desirable characteristics for a photocatalyst. In addition, the electronic band gap reduces to the vis-region unlike the transparency in the pure β-Ga2O3 crystal. Thus, our systematic study is promising for the application of such a porous structure of β-Ga2O3 as a versatile electronic material.

  11. Magnetic properties and core electron binding energies of liquid water

    NASA Astrophysics Data System (ADS)

    Galamba, N.; Cabral, Benedito J. C.

    2018-01-01

    The magnetic properties and the core and inner valence electron binding energies of liquid water are investigated. The adopted methodology relies on the combination of molecular dynamics and electronic structure calculations. Born-Oppenheimer molecular dynamics with the Becke and Lee-Yang-Parr functionals for exchange and correlation, respectively, and includes an empirical correction (BLYP-D3) functional and classical molecular dynamics with the TIP4P/2005-F model were carried out. The Keal-Tozer functional was applied for predicting magnetic shielding and spin-spin coupling constants. Core and inner valence electron binding energies in liquid water were calculated with symmetry adapted cluster-configuration interaction. The relationship between the magnetic shielding constant σ(17O), the role played by the oxygen atom as a proton acceptor and donor, and the tetrahedral organisation of liquid water are investigated. The results indicate that the deshielding of the oxygen atom in water is very dependent on the order parameter (q) describing the tetrahedral organisation of the hydrogen bond network. The strong sensitivity of magnetic properties on changes of the electronic density in the nuclei environment is illustrated by a correlation between σ(17O) and the energy gap between the 1a1[O1s] (core) and the 2a1 (inner valence) orbitals of water. Although several studies discussed the eventual connection between magnetic properties and core electron binding energies, such a correlation could not be clearly established. Here, we demonstrate that for liquid water this correlation exists although involving the gap between electron binding energies of core and inner valence orbitals.

  12. Instrumentation for Studies of Electron Emission and Charging From Insulators

    NASA Technical Reports Server (NTRS)

    Thomson, C. D.; Zavyalov, V.; Dennison, J. R.

    2004-01-01

    Making measurements of electron emission properties of insulators is difficult since insulators can charge either negatively or positively under charge particle bombardment. In addition, high incident energies or high fluences can result in modification of a material s conductivity, bulk and surface charge profile, structural makeup through bond breaking and defect creation, and emission properties. We discuss here some of the charging difficulties associated with making insulator-yield measurements and review the methods used in previous studies of electron emission from insulators. We present work undertaken by our group to make consistent and accurate measurements of the electron/ion yield properties for numerous thin-film and thick insulator materials using innovative instrumentation and techniques. We also summarize some of the necessary instrumentation developed for this purpose including fast response, low-noise, high-sensitivity ammeters; signal isolation and interface to standard computer data acquisition apparatus using opto-isolation, sample-and-hold, and boxcar integration techniques; computer control, automation and timing using Labview software; a multiple sample carousel; a pulsed, compact, low-energy, charge neutralization electron flood gun; and pulsed visible and UV light neutralization sources. This work is supported through funding from the NASA Space Environments and Effects Program and the NASA Graduate Research Fellowship Program.

  13. Advanced electron microscopy characterization of tri-layer rare-earth oxide superlattices

    NASA Astrophysics Data System (ADS)

    Phillips, Patrick; Disa, Ankit; Ismail-Beigi, Sohrab; Klie, Robert; University of Illinois-Chicago Team; Yale University Team

    2015-03-01

    Rare-earth nickelates are known to display complex electronic and magnetic behaviors owed to a very localized and sensitive Ni-site atomic and electronic structure. Toward realizing the goal of manipulating of the energetic ordering of Ni d orbitals and 2D conduction, the present work focuses on the experimental characterization of thin film superlattice structures consisting of alternating layers of LaTiO3 and LaNiO3 sandwiched between a dull insulator, LaAlO3. Using advanced scanning transmission electron microscopy (STEM)-based methods, properties such as interfacial sharpness, electron transfer, O presence, and local electronic structure can be probed at the atomic scale, and will be discussed at length. By combining both energy dispersive X-ray (EDX) and electronic energy loss (EEL) spectroscopies in an aberration-corrected STEM, it is possible to attain energy and spatial resolutions of 0.35 eV and 100 pm, respectively. Focus of the talk will remain not only on the aforementioned properties, but will also include details and parameters of the acquisitions to facilitate future characterization at this level.

  14. Effect of process parameters on microstructure and mechanical properties of friction stir welded joints: A review

    NASA Astrophysics Data System (ADS)

    Wanare, S. P.; Kalyankar, V. D.

    2018-04-01

    Friction stir welding is emerging as a promising technique for joining of lighter metal alloys due to its several advantages over conventional fusion welding processes such as low thermal distortion, good mechanical properties, fine weld joint microstructure, etc. This review article mainly focuses on analysis of microstructure and mechanical properties of friction stir welded joints. Various microstructure characterization techniques used by previous researchers such as optical microscopes, x-ray diffraction, electron probe microscope, transmission electron microscope, scanning electron microscopes with electron back scattered diffraction, electron dispersive microscopy, etc. are thoroughly overviewed and their results are discussed. The effects of friction stir welding process parameters such as tool rotational speed, welding speed, tool plunge depth, axial force, tool shoulder diameter to tool pin diameter ratio, tool geometry etc. on microstructure and mechanical properties of welded joints are studied and critical observations are noted down. The microstructure examination carried out by previous researchers on various zones of welded joints such as weld zone, heat affected zone and base metal are studied and critical remarks have been presented. Mechanical performances of friction stir welded joints based on tensile test, micro-hardness test, etc. are discussed. This article includes exhaustive literature review of standard research articles which may become ready information for subsequent researchers to establish their line of action.

  15. The 2016 oxide electronic materials and oxide interfaces roadmap

    NASA Astrophysics Data System (ADS)

    Lorenz, M.; Ramachandra Rao, M. S.; Venkatesan, T.; Fortunato, E.; Barquinha, P.; Branquinho, R.; Salgueiro, D.; Martins, R.; Carlos, E.; Liu, A.; Shan, F. K.; Grundmann, M.; Boschker, H.; Mukherjee, J.; Priyadarshini, M.; DasGupta, N.; Rogers, D. J.; Teherani, F. H.; Sandana, E. V.; Bove, P.; Rietwyk, K.; Zaban, A.; Veziridis, A.; Weidenkaff, A.; Muralidhar, M.; Murakami, M.; Abel, S.; Fompeyrine, J.; Zuniga-Perez, J.; Ramesh, R.; Spaldin, N. A.; Ostanin, S.; Borisov, V.; Mertig, I.; Lazenka, V.; Srinivasan, G.; Prellier, W.; Uchida, M.; Kawasaki, M.; Pentcheva, R.; Gegenwart, P.; Miletto Granozio, F.; Fontcuberta, J.; Pryds, N.

    2016-11-01

    Oxide electronic materials provide a plethora of possible applications and offer ample opportunity for scientists to probe into some of the exciting and intriguing phenomena exhibited by oxide systems and oxide interfaces. In addition to the already diverse spectrum of properties, the nanoscale form of oxides provides a new dimension of hitherto unknown phenomena due to the increased surface-to-volume ratio. Oxide electronic materials are becoming increasingly important in a wide range of applications including transparent electronics, optoelectronics, magnetoelectronics, photonics, spintronics, thermoelectrics, piezoelectrics, power harvesting, hydrogen storage and environmental waste management. Synthesis and fabrication of these materials, as well as processing into particular device structures to suit a specific application is still a challenge. Further, characterization of these materials to understand the tunability of their properties and the novel properties that evolve due to their nanostructured nature is another facet of the challenge. The research related to the oxide electronic field is at an impressionable stage, and this has motivated us to contribute with a roadmap on ‘oxide electronic materials and oxide interfaces’. This roadmap envisages the potential applications of oxide materials in cutting edge technologies and focuses on the necessary advances required to implement these materials, including both conventional and novel techniques for the synthesis, characterization, processing and fabrication of nanostructured oxides and oxide-based devices. The contents of this roadmap will highlight the functional and correlated properties of oxides in bulk, nano, thin film, multilayer and heterostructure forms, as well as the theoretical considerations behind both present and future applications in many technologically important areas as pointed out by Venkatesan. The contributions in this roadmap span several thematic groups which are represented by the following authors: novel field effect transistors and bipolar devices by Fortunato, Grundmann, Boschker, Rao, and Rogers; energy conversion and saving by Zaban, Weidenkaff, and Murakami; new opportunities of photonics by Fompeyrine, and Zuniga-Perez; multiferroic materials including novel phenomena by Ramesh, Spaldin, Mertig, Lorenz, Srinivasan, and Prellier; and concepts for topological oxide electronics by Kawasaki, Pentcheva, and Gegenwart. Finally, Miletto Granozio presents the European action ‘towards oxide-based electronics’ which develops an oxide electronics roadmap with emphasis on future nonvolatile memories and the required technologies. In summary, we do hope that this oxide roadmap appears as an interesting up-to-date snapshot on one of the most exciting and active areas of solid state physics, materials science, and chemistry, which even after many years of very successful development shows in short intervals novel insights and achievements. Guest editors: M S Ramachandra Rao and Michael Lorenz

  16. Electronic and structural properties of B i2S e3:Cu

    NASA Astrophysics Data System (ADS)

    Sobczak, Kamil; Strak, Pawel; Kempisty, Pawel; Wolos, Agnieszka; Hruban, Andrzej; Materna, Andrzej; Borysiuk, Jolanta

    2018-04-01

    Electronic and structural properties of B i2S e3 and its extension to copper doped B i2S e3:Cu were studied using combined ab initio simulations and transmission electron microscopy based techniques, including electron energy loss spectroscopy, energy filtered transmission electron microscopy, and energy dispersive x-ray spectroscopy. The stability of the mixed phases was investigated for substitutional and intercalation changes of basic B i2S e3 structure. Four systems were compared: B i2S e3 , structures obtaining by Cu intercalation of the van der Waals gap, by substitution of Bi by Cu in quintuple layers, and C u2Se . The structures were identified and their electronic properties were obtained. Transmission electron microscopy measurements of B i2S e3 and the B i2S e3:Cu system identified the first structure as uniform and the second as composite, consisting of a nonuniform lower-Cu-content matrix and randomly distributed high-Cu-concentration precipitates. Critical comparison of the ab initio and experimental data identified the matrix as having a B i2S e3 dominant part with randomly distributed Cu-intercalated regions having 1Cu-B i2S e3 structure. The precipitates were determined to have 3Cu-B i2S e3 structure.

  17. Electronic structure, transport, and collective effects in molecular layered systems.

    PubMed

    Hahn, Torsten; Ludwig, Tim; Timm, Carsten; Kortus, Jens

    2017-01-01

    The great potential of organic heterostructures for organic device applications is exemplified by the targeted engineering of the electronic properties of phthalocyanine-based systems. The transport properties of two different phthalocyanine systems, a pure copper phthalocyanine (CoPc) and a flourinated copper phthalocyanine-manganese phthalocyanine (F 16 CoPc/MnPc) heterostructure, are investigated by means of density functional theory (DFT) and the non-equilibrium Green's function (NEGF) approach. Furthermore, a master-equation-based approach is used to include electronic correlations beyond the mean-field-type approximation of DFT. We describe the essential theoretical tools to obtain the parameters needed for the master equation from DFT results. Finally, an interacting molecular monolayer is considered within a master-equation approach.

  18. Two-dimensional MoTe2 materials: From synthesis, identification, and charge transport to electronics applications

    NASA Astrophysics Data System (ADS)

    Chang, Yuan-Ming; Lin, Che-Yi; Lin, Yen-Fu; Tsukagoshi, Kazuhito

    2016-11-01

    We present a review of recent developments in the synthesis, thickness identification, electronic properties, and possible applications of layered MoTe2 flakes. Special emphasis is made on two-dimensional (2D) MoTe2 semiconductors and the extensive research in recent years on their applications in electronics. Layered MoTe2 flakes have been the focus of substantial interest in the research community because of their fascinating characteristics, including an appropriate band gap and a simple fabrication method (exfoliation) to form layered nanomaterials. Our aim is to provide the readers an overview of layered MoTe2 flakes and to understand their properties, which may lead to their applications in micro- and nanoelectronics.

  19. 77 FR 12321 - Intent To Request Renewal From OMB of One Current Public Collection of Information: Enhanced...

    Federal Register 2010, 2011, 2012, 2013, 2014

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  20. NRL Review - 2009

    DTIC Science & Technology

    2009-01-01

    for a fundamental physical understanding of electronic properties . The Materials Processing Facility includes appa- ratuses for powder production by...situ. Facilities to process powder into bulk specimens by hot and cold isostatic pressing permit a variety of consolidation possibilities. The iso...Synthesis/ Property Measurement Facility has special emphasis on polymers, surface-film processing , and directed self-assembly. The Chemical Vapor

  1. Surface microstructure and in vitro analysis of nanostructured akermanite (Ca2MgSi2O7) coating on biodegradable magnesium alloy for biomedical applications.

    PubMed

    Razavi, Mehdi; Fathi, Mohammadhossein; Savabi, Omid; Hashemi Beni, Batoul; Vashaee, Daryoosh; Tayebi, Lobat

    2014-05-01

    Magnesium (Mg) alloys, owing to their biodegradability and good mechanical properties, have potential applications as biodegradable orthopedic implants. However, several poor properties including low corrosion resistance, mechanical stability and cytocompatibility have prevented their clinical application, as these properties may result in the sudden failure of the implants during the bone healing. In this research, nanostructured akermanite (Ca2MgSi2O7) powder was coated on the AZ91 Mg alloy through electrophoretic deposition (EPD) assisted micro arc oxidation (MAO) method to modify the properties of the alloy. The surface microstructure of coating, corrosion resistance, mechanical stability and cytocompatibility of the samples were characterized with different techniques including X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), electrochemical corrosion test, immersion test, compression test and cell culture test. The results showed that the nanostructured akermanite coating can improve the corrosion resistance, mechanical stability and cytocompatibility of the biodegradable Mg alloy making it a promising material to be used as biodegradable bone implants for orthopedic applications. Published by Elsevier B.V.

  2. Electronic Structure, Optical and Transport Properties of Double Perovskite La2NbMnO6: A Theoretical Understanding from DFT Calculations

    NASA Astrophysics Data System (ADS)

    Parrey, Khursheed Ahmad; Khandy, Shakeel Ahmad; Islam, Ishtihadah; Laref, Amel; Gupta, Dinesh C.; Niazi, Asad; Aziz, Anver; Ansari, S. G.; Khenata, R.; Rubab, Seemin

    2018-03-01

    Double perovskite La2NbMnO6 was systematically studied using the first-principles calculations. The structural, electronic, optical and transport properties of this compound were calculated. Spin resolved band structure predicted this material as a half-metal with an energy gap of 3.75 eV in spin down state. The optical coefficients including optical conductivity, reflectivity and electron energy loss are calculated for photon energy up to 30.00 eV to understand the optical response of this perovskite. The strong absorption of all the ultraviolet and infrared frequencies of the spectrum by this material may suggest the potential application of this material for the optoelectronic devices in ultraviolet and infra-red region. Also, the thermoelectric properties with a speculation from the half-metallic electronic structure are reported. Subsequently, the Seebeck coefficient, electrical and thermal conductivity coefficients are calculated to predict the thermoelectric figure of merit (zT), the maximum of which is found out to be 0.14 at 800 K.

  3. Electronic and Magnetic Structures, Magnetic Hyperfine Fields and Electric Field Gradients in UX3 (X = In, Tl, Pb) Intermetallic Compounds

    NASA Astrophysics Data System (ADS)

    Khan, Sajid; Yazdani-Kachoei, Majid; Jalali-Asadabadi, Saeid; Farooq, Muhammad Bilal; Ahmad, Iftikhar

    2018-02-01

    Cubic uranium compounds such as UX3 (X is a non-transition element of groups IIIA or IVA) exhibit highly diverse magnetic properties, including Pauli paramagnetism, spin fluctuation and anti-ferromagnetism. In the present paper, we explore the structural, electronic and magnetic properties as well as the hyperfine fields (HFFs) and electric field gradients (EFGs) with quadrupole coupling constant of UX3 (X = In, Tl, Pb) compounds using local density approximation, Perdew-Burke-Ernzerhof parametrization of generalized gradient approximation (PBE-GGA) including the Hubbard U parameter (GGA + U), a revised version of PBE-GGA that improves equilibrium properties of densely packed solids and their surfaces (PBEsol-GGA), and a hybrid functional (HF-PBEsol). The spin orbit-coupling calculations have been added to investigate the relativistic effect of electrons in these materials. The comparison between the experimental parameters and our calculated structural parameters we confirm the consistency and effectiveness of our theoretical tools. The computed magnetic moments show that magnetic moment increases from indium to lead in the UX3 family, and all these compounds are antiferromagnetic in nature. The EFGs and HFFs, as well as the quadrupole coupling constant of UX3 (X = In, Tl, Pb), are discussed in detail. These properties primarily originate from f and p states of uranium and post-transition sites.

  4. Deciphering the physics and chemistry of perovskites with transmission electron microscopy.

    PubMed

    Polking, Mark J

    2016-03-28

    Perovskite oxides exhibit rich structural complexity and a broad range of functional properties, including ferroelectricity, ferromagnetism, and superconductivity. The development of aberration correction for the transmission electron microscope and concurrent progress in electron spectroscopy, electron holography, and other techniques has fueled rapid progress in the understanding of the physics and chemistry of these materials. New techniques based on the transmission electron microscope are first surveyed, and the applications of these techniques for the study of the structure, chemistry, electrostatics, and dynamics of perovskite oxides are then explored in detail, with a particular focus on ferroelectric materials.

  5. Fabrication and characterisation of phantom material made of Tannin-added Rhizophora spp. particleboards for photon and electron beams

    NASA Astrophysics Data System (ADS)

    Yusof, M. F. Mohd; Hamid, P. N. K. Abd; Tajuddin, A. A.; Hashim, R.; Bauk, S.; Isa, N. Mohd; Isa, M. J. Md

    2017-05-01

    Particleboards made of Rhizophora spp. with addition of tannin adhesive were fabricated at target density of 1.0 g/cm3. The physical and mechanical properties of the particleboards including internal bond strength (IB) and modulus of rupture (MOR) were measured based on Japanese Industrial Standards (JIS A-5908). The characterisation of the particleboards including the effective atomic number, CT number and relative electron density were determined and compared to water. The mass attenuation coefficient of the particleboards were measured and compared to the calculated value of water using photon cross-section database (XCOM). The results showed that the physical and mechanical properties of the particleboards complied with Type 13 and 18 of JIS A-5908. The values of effective atomic number, CT number and relative electron density were also close to the value of water. The value of mass attenuation coefficients of the particleboards showed good agreement with water (XCOM) at low and high energy photon indicated by the χ2 values.

  6. Enhanced and Facet-specific Electrocatalytic Properties of Ag/Bi2Fe4O9 Composite Nanoparticles.

    PubMed

    Wang, Kai; Xu, Xiaoguang; Lu, Liying; Wang, Haicheng; Li, Yan; Wu, Yong; Miao, Jun; Zhang, Jin Zhong; Jiang, Yong

    2018-04-18

    Ag/Bi 2 Fe 4 O 9 nanoparticles (BFO NPs) have been synthesized using a two-step approach involving glycine combustion and visible light irradiation. Their structures were characterized in detail using X-ray diffraction, transmission electron microscope, scanning electron microscopy, and scanning transmission electron microscopy techniques. Their electrocatalytic properties were studied through enzymatic glucose detection with an amperometric biosensor. The Ag deposited on selective crystal facets of BFO NPs significantly enhanced their electrocatalytic activity. To gain insights into the origin of the enhanced electrocatalytic activities, we have carried out studies of Ag + reduction and Mn 2+ oxidation reaction at the {200} and {001} facets, respectively. The results suggest effective charge separation on the BFO NP surfaces, which is likely responsible for the enhanced electrocatalytic properties. Furthermore, enhanced ferromagnetism was observed after the Ag deposition on BFO NPs, which may be related to the improved electrocatalytic properties through spin-dependent charge transport. The facet-specific electrocatalytic properties are highly interesting and desired for chemical reactions. This study demonstrates that Ag/BFO NPs are potentially useful for electrocatalytic applications including biosensing and chemical synthesis with high product selectivity.

  7. Quantum ring with the Rashba spin-orbit interaction in the regime of strong light-matter coupling

    NASA Astrophysics Data System (ADS)

    Kozin, V. K.; Iorsh, I. V.; Kibis, O. V.; Shelykh, I. A.

    2018-04-01

    We developed the theory of electronic properties of semiconductor quantum rings with the Rashba spin-orbit interaction irradiated by an off-resonant high-frequency electromagnetic field (dressing field). Within the Floquet theory of periodically driven quantum systems, it is demonstrated that the dressing field drastically modifies all electronic characteristics of the rings, including spin-orbit coupling, effective electron mass, and optical response. In particular, the present effect paves the way to controlling the spin polarization of electrons with light in prospective ring-shaped spintronic devices.

  8. From toothpaste to topological insulators and materials for valleytronics: The journeys of fluorinated tin

    NASA Astrophysics Data System (ADS)

    Barraza-Lopez, Salvador; Rivero, Pablo; Yan, Jia-An; Garcia-Suarez, Victor Manuel; Ferrer, Jaime

    2015-03-01

    Tin fluoride has a vast literature. This material is stable in bulk form at room temperature and has commercial applications that include fluorinated toothpaste. Bulk tin fluoride has a pair of fluorine atoms bridging two tin atoms. In the recent past the electronic properties of 2D tin with honeycomb structure have been discussed thus generating a wealth of literature that emphasizes its non-topologically-trivial electronic properties due to the combination of a Dirac-like dispersion and a strong spin-orbit coupling given its large atomic mass. Nevertheless the stability of such freestanding structures has been contested recently. As it turns out, the most stable form of fluorinated tin does not possess a graphane-like structure either. In the most stable phase to be discussed here, fluorine atoms tilt away from (graphane-like) positions over/below tin atoms; in an atomistic arrangement similar to the one seen on their parent bulk structure. Electronic properties depend on atomistic coordination, and the most stable form of fluorinated tin does not possess non-trivial topological properties. Nevertheless it represents a new paradigm for valleytronics in 2D.

  9. First principle study of electronic nanoscale structure of In x Ga1- x P with variable size, shape and alloying percentage

    NASA Astrophysics Data System (ADS)

    Hussein, M. T.; Kasim, T.; Abdulsattar, M. A.

    2013-11-01

    In present work, we investigate electronic properties of alloying percentage of In x Ga1- x P compound with different sizes of superlattice large unit cell (LUC) method with 8, 16, 54, and 64 nanocrystals core atoms. The size and type of alloying compound are varied so that it can be tuned to a required application. To determine properties of indium gallium phosphide nanocrystals density functional theory at the generalized-gradient approximation level coupled with LUC method is used to simulate electronic structure of zinc blende indium gallium phosphide nanocrystals that have dimensions around 2-2.8 nm. The calculated properties include lattice constant, energy gap, valence band width, cohesive energy, density of states (DOS) etc. Results show that laws that are applied at microscale alloying percentage are no more applicable at the present nanoscale. Results also show that size, shape and quantum effects are strong. Many properties fluctuate at nanoscale while others converge to definite values. DOS summarizes many of the above quantities.

  10. Properties of the exotic metastable ST12 germanium allotrope

    PubMed Central

    Zhao, Zhisheng; Zhang, Haidong; Kim, Duck Young; Hu, Wentao; Bullock, Emma S.; Strobel, Timothy A.

    2017-01-01

    The optical and electronic properties of semiconducting materials are of great importance to a vast range of contemporary technologies. Diamond-cubic germanium is a well-known semiconductor, although other ‘exotic' forms may possess distinct properties. In particular, there is currently no consensus for the band gap and electronic structure of ST12-Ge (tP12, P43212) due to experimental limitations in sample preparation and varying theoretical predictions. Here we report clear experimental and theoretical evidence for the intrinsic properties of ST12-Ge, including the first optical measurements on bulk samples. Phase-pure bulk samples of ST12-Ge were synthesized, and the structure and purity were verified using powder X-ray diffraction, transmission electron microscopy, Raman and wavelength/energy dispersive X-ray spectroscopy. Optical measurements indicate that ST12-Ge is a semiconductor with an indirect band gap of 0.59 eV and a direct optical transition at 0.74 eV, which is in good agreement with electrical transport measurements and our first-principles calculations. PMID:28045027

  11. A density-functional study on the electronic and vibrational properties of layered antimony telluride.

    PubMed

    Stoffel, Ralf P; Deringer, Volker L; Simon, Ronnie E; Hermann, Raphaël P; Dronskowski, Richard

    2015-03-04

    We present a comprehensive survey of electronic and lattice-dynamical properties of crystalline antimony telluride (Sb2Te3). In a first step, the electronic structure and chemical bonding have been investigated, followed by calculations of the atomic force constants, phonon dispersion relationships and densities of states. Then, (macroscopic) physical properties of Sb2Te3 have been computed, namely, the atomic thermal displacement parameters, the Grüneisen parameter γ, the volume expansion of the lattice, and finally the bulk modulus B. We compare theoretical results from three popular and economic density-functional theory (DFT) approaches: the local density approximation (LDA), the generalized gradient approximation (GGA), and a posteriori dispersion corrections to the latter. Despite its simplicity, the LDA shows excellent performance for all properties investigated-including the Grüneisen parameter, which only the LDA is able to recover with confidence. In the absence of computationally more demanding hybrid DFT methods, the LDA seems to be a good choice for further lattice dynamical studies of Sb2Te3 and related layered telluride materials.

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

    NASA Astrophysics Data System (ADS)

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

    2012-01-01

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

  13. Properties of the exotic metastable ST12 germanium allotrope

    DOE PAGES

    Zhao, Zhisheng; Zhang, Haidong; Kim, Duck Young; ...

    2017-01-03

    The optical and electronic properties of semiconducting materials are of great importance to a vast range of contemporary technologies. Diamond-cubic germanium is a well-known semiconductor, although other ‘exotic’ forms may possess distinct properties. In particular, there is currently no consensus for the band gap and electronic structure of ST12-Ge (tP12, P4 32 12) due to experimental limitations in sample preparation and varying theoretical predictions. Here we report clear experimental and theoretical evidence for the intrinsic properties of ST12-Ge, including the first optical measurements on bulk samples. Phase-pure bulk samples of ST12-Ge were synthesized, and the structure and purity were verifiedmore » using powder X-ray diffraction, transmission electron microscopy, Raman and wavelength/energy dispersive X-ray spectroscopy. Lastly, optical measurements indicate that ST12-Ge is a semiconductor with an indirect band gap of 0.59 eV and a direct optical transition at 0.74 eV, which is in good agreement with electrical transport measurements and our first-principles calculations.« less

  14. Phonon properties of lutetium pnictides

    NASA Astrophysics Data System (ADS)

    Arya, Balwant Singh; Aynyas, Mahendra; Sanyal, Sankar P.

    2018-05-01

    Phonon properties of Lutetium pnictides (LuX : X = P, As) have been studied by using breathing shell model (BSM) which includes breathing motion of electrons of the Lu atoms due to f-d hybridization to establish their predominant ionic nature. The calculated phonon dispersion curves of these compounds are presented follow the same trend as observed in ytterbium pnictides (YbP and YbAs). We also report one phonon density of states and specific heat for these compounds. We discuss the significance of this approach in predicting the phonon dispersion curves and examine the role of electron-phonon interaction.

  15. Soot Nanostructure: Using Fringe Analysis Software on High Resolution Transmission Electron Microscopy of Carbon Soot

    NASA Technical Reports Server (NTRS)

    King, James D.

    2004-01-01

    Using high resolution transmission electron images of carbon nanotubes and carbon particles, we are able to use image analysis program to determine several carbon fringe properties, including length, separation, curvature and orientation. Results are shown in the form of histograms for each of those quantities. The combination of those measurements can give a better indication of the graphic structure within nanotubes and particles of carbon and can distinguish carbons based upon fringe properties. Carbon with longer, straighter and closer spaced fringes are considered graphite, while amorphous carbon contain shorter, less structured fringes.

  16. Electronic Properties of Free-Standing Surfactant-Capped Lead Halide Perovskite Nanocrystals Isolated in Vacuo.

    PubMed

    Milosavljevic, Aleksandar R; Bozanic, Dusan; Sadhu, Subha; Vukmirovic, Nenad; Dojcilovic, Radovan; Sapkota, Pitambar; Huang, Weixin; Bozek, John D; Nicolas, Christophe; Nahon, Laurent; Ptasinska, Sylwia

    2018-06-14

    We report an investigation of lead halide perovskite CH3NH3PbBr3 nanocrystals and associated ligand molecules, by combining several different state-of-the-art experimental techniques, including synchrotron radiation based XPS and VUV PES of free-standing nanocrystals isolated in vacuum. By using this novel approach for perovskite materials we could directly obtain a complete band alignment to vacuum of both CH3NH3PbBr3 nanocrystals and the ligands widely used in their preparation. We discuss possible influence of the ligand molecules to apparent perovskite properties, and we compare the electronic properties of nanocrystals to that of bulk material. The experimental results were supported by DFT calculations.

  17. Perspective: n-type oxide thermoelectrics via visual search strategies

    DOE PAGES

    Xing, Guangzong; Sun, Jifeng; Ong, Khuong P.; ...

    2016-02-12

    We discuss and present search strategies for finding new thermoelectric compositions based on first principles electronic structure and transport calculations. We illustrate them by application to a search for potential n-type oxide thermoelectric materials. This includes a screen based on visualization of electronic energy isosurfaces. Lastly, we report compounds that show potential as thermoelectric materials along with detailed properties, including SrTiO 3, which is a known thermoelectric, and appropriately doped KNbO 3 and rutile TiO 2.

  18. Perspective: n-type oxide thermoelectrics via visual search strategies

    NASA Astrophysics Data System (ADS)

    Xing, Guangzong; Sun, Jifeng; Ong, Khuong P.; Fan, Xiaofeng; Zheng, Weitao; Singh, David J.

    2016-05-01

    We discuss and present search strategies for finding new thermoelectric compositions based on first principles electronic structure and transport calculations. We illustrate them by application to a search for potential n-type oxide thermoelectric materials. This includes a screen based on visualization of electronic energy isosurfaces. We report compounds that show potential as thermoelectric materials along with detailed properties, including SrTiO3, which is a known thermoelectric, and appropriately doped KNbO3 and rutile TiO2.

  19. Silicon Carbide Sensors and Electronics for Harsh Environment Applications

    NASA Technical Reports Server (NTRS)

    Evans, Laura J.

    2007-01-01

    Silicon carbide (SiC) semiconductor has been studied for electronic and sensing applications in extreme environment (high temperature, extreme vibration, harsh chemical media, and high radiation) that is beyond the capability of conventional semiconductors such as silicon. This is due to its near inert chemistry, superior thermomechanical and electronic properties that include high breakdown voltage and wide bandgap. An overview of SiC sensors and electronics work ongoing at NASA Glenn Research Center (NASA GRC) will be presented. The main focus will be two technologies currently being investigated: 1) harsh environment SiC pressure transducers and 2) high temperature SiC electronics. Work highlighted will include the design, fabrication, and application of SiC sensors and electronics, with recent advancements in state-of-the-art discussed as well. These combined technologies are studied for the goal of developing advanced capabilities for measurement and control of aeropropulsion systems, as well as enhancing tools for exploration systems.

  20. 77 FR 2508 - Submission for OMB Review; Comment Request

    Federal Register 2010, 2011, 2012, 2013, 2014

    2012-01-18

    ... respond, including through the use of appropriate automated, electronic, mechanical, or other... measures for runoff retardation and soil erosion prevention to safeguard lives and property from floods...

  1. Ceramic transactions - Materials processing and design: Grain-boundary-controlled properties of fine ceramics II. Volume 44

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

    Niihara, Koichi; Ishizaki, Kozo; Isotani, Mitsuo

    This volume contains selected papers presented at a workshop by the Japan Fine Ceramics Center, `Materials Processing and Design Through Better Control of Grain Boundaries: Emphasizing Fine Ceramics II,` which was held March 17-19, 1994, in Koda-cho, Aichi, Japan. The focus of the workshop was the application of grain boundary phenomena to materials processing and design. The topics covered included electronic materials, evaluation methods, structural materials, and interfaces. Also included is an illuminating overview of the current status of work on grain boundary assisted materials processing and design, particularly for fine ceramics. The volume`s chapter titles are: Electron Microscopy, Evaluation,more » Grain Boundary Control and Design, Functional Ceramics, Composite Materials, Synthesis and Sintering, and Mechanical Properties.« less

  2. A guide to the design of electronic properties of graphene nanoribbons.

    PubMed

    Yazyev, Oleg V

    2013-10-15

    Graphene nanoribbons (GNRs) are one-dimensional nanostructures predicted to display a rich variety of electronic behaviors. Depending on their structure, GNRs realize metallic and semiconducting electronic structures with band gaps that can be tuned across broad ranges. Certain GNRs also exhibit a peculiar gapped magnetic phase for which the half-metallic state can be induced as well as the topologically nontrivial quantum spin Hall electronic phase. Because their electronic properties are highly tunable, GNRs have quickly become a popular subject of research toward the design of graphene-based nanostructures for technological applications. This Account presents a pedagogical overview of the various degrees of freedom in the atomic structure and interactions that researchers can use to tailor the electronic structure of these materials. The Account provides a broad picture of relevant physical concepts that would facilitate the rational design of GNRs with desired electronic properties through synthetic techniques. We start by discussing a generic model of zigzag GNR within the tight-binding model framework. We then explain how different modifications and extensions of the basic model affect the electronic band structures of GNRs. We classify the modifications based on the following categories: (1) electron-electron and spin-orbit interactions, (2) GNR configuration, which includes width and the crystallographic orientation of the nanoribbon (chirality), and (3) the local structure of the edge. We subdivide this last category into two groups: the effects of the termination of the π-electron system and the variations of electrostatic potential at the edge. This overview of the structure-property relationships provides a view of the many different electronic properties that GNRs can realize. The second part of this Account reviews three recent experimental methods for the synthesis of structurally well-defined GNRs. We describe a family of techniques that use patterning and etching of graphene and graphite to produce GNRs. Chemical unzipping of carbon nanotubes also provides a route toward producing chiral GNRs with atomically smooth edges. Scanning tunneling microscopy/spectroscopy investigations of these unzipped GNRs have revealed edge states and strongly suggest that these GNRs are magnetic. The third approach exploits the surface-assisted self-assembly of GNRs from molecular precursors. This powerful method can provide full control over the atomic structure of narrow nanoribbons and could eventually produce more complex graphene nanostructures.

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

    Tokár, K.; Derian, R.; Mitas, L.

    Using explicitly correlated fixed-node quantum Monte Carlo and density functional theory (DFT) methods, we study electronic properties, ground-state multiplets, ionization potentials, electron affinities, and low-energy fragmentation channels of charged half-sandwich and multidecker vanadium-benzene systems with up to 3 vanadium atoms, including both anions and cations. It is shown that, particularly in anions, electronic correlations play a crucial role; these effects are not systematically captured with any commonly used DFT functionals such as gradient corrected, hybrids, and range-separated hybrids. On the other hand, tightly bound cations can be described qualitatively by DFT. A comparison of DFT and quantum Monte Carlo providesmore » an in-depth understanding of the electronic structure and properties of these correlated systems. The calculations also serve as a benchmark study of 3d molecular anions that require a balanced many-body description of correlations at both short- and long-range distances.« less

  4. Core Perylene Diimide Designs via Direct Bay- and ortho-(Poly)trifluoromethylation: Synthesis, Isolation, X-Ray Structures, Optical and Electronic Properties

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

    Clikeman, Tyler T.; Bukovsky, Eric V.; Wang, Xue-Bin

    2015-09-22

    We developed an efficient solvent- and catalyst-free direct polytrifluoromethylation of solid perylene-3,4,9,10-tetracarboxylic dianhydride that produced a new family of (poly)perfluoroalkyl bay- and ortho-substituted PDIs with two different imide substituents. Direct hydrogen substitution with CN group led to the synthesis of a cyanated perfluoroalkyl PDI derivative for the first time. Absorption, steady-state and time-resolved emission, X-ray diffraction, electrochemical, and gas-phase electron affinity data allowed for systematic studies of substitution effects at bay, ortho, and imide positions in the new PDIs. Solid-state packing showed remarkable variations in the intermolecular interactions that are important for charge transport and photophysical properties. Moreover, analysis ofmore » the electrochemical data for 143 electron poor PDIs, including newly reported compounds, revealed some general trends and peculiar effects from substituting electron-withdrawing groups at all three positions.« less

  5. Core Perylene Diimide Designs via Direct Bay and Ortho (Poly)trifluoromethylation: Synthesis, Isolation, X-ray Structures, Optical and Electronic Properties

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

    Clikeman, Tyler T.; Bukovsky, Eric V.; Wang, Xue B.

    2015-09-22

    We developed an efficient solvent- and catalyst-free direct polytrifluoromethylation of solid perylene-3,4,9,10-tetracarboxylic dianhydride that produced a new family of (poly)perfluoroalkyl bay and ortho substituted PDIs with two different imide substituents. Direct hydrogen substitution with CN group led to the synthesis of a cyanated perfluoroalkyl PDI derivative for the first time. Absorption, steady-state and time-resolved emission, X-ray diffraction, electrochemical, and gas-phase electron affinity data allowed for systematic studies of substitution effects at bay, ortho, and imide positions in the new PDIs. Solid-state packing showed remarkable variations in the intermolecular interactions that are important for charge transport and photophysical properties. Analysis ofmore » the electrochemical data for 143 electron poor PDIs, including newly reported compounds, revealed some general trends and peculiar effects of electron withdrawing group substitution at all three positions.« less

  6. Stability and electronic properties of low-dimensional nanostructures

    NASA Astrophysics Data System (ADS)

    Guan, Jie

    As the devices used in daily life become smaller and more concentrated, traditional three-dimensional (3D) bulk materials have reached their limit in size. Low-dimensional nanomaterials have been attracting more attention in research and getting widely applied in many industrial fields because of their atomic-level size, unique advanced properties, and varied nanostructures. In this thesis, I have studied the stability and mechanical and electronic properties of zero-dimensional (0D) structures including carbon fullerenes, nanotori, metallofullerenes and phosphorus fullerenes, one-dimensional (1D) structures including carbon nanotubes and phosphorus nanotubes, as well as two-dimensional (2D) structures including layered transition metal dichalcogenides (TMDs), phosphorene and phosphorus carbide (PC). I first briefly introduce the scientific background and the motivation of all the work in this thesis. Then the computational techniques, mainly density functional theory (DFT), are reviewed in Chapter 2. In Chapter 3, I investigate the stability and electronic structure of endohedral rare-earth metallofullerene La C60 and the trifluoromethylized La C60(CF3)n with n ≤ 5. Odd n is preferred due to the closed-shell electronic configuration or large HOMO-LUMO gap, which is also meaningful for the separation of C 60-based metallofullerenes. Mechanical and electronic properties of layered materials including TMDs and black phosphorus are studied in Chapter 4 and 5. In Chapter 4, a metallic NbSe2/semiconducting WSe2 bilayer is investigated and besides a rigid band shift associated with charge transfer, the presence of NbSe2 does not modify the electronic structure of WSe2. Structural similarity and small lattice mismatch results in the heterojunction being capable of efficiently transferring charge acrossthe interface. In Chapter 5, I investigate the dependence of stability and electronic band structure on the in-layer strain in bulk black phosphorus. In Chapters 6, 7 and 8, novel 2D structures are predicted theoretically. In Chapter 6, I propose two new stable structural phases of layered phosphorus besides the layered alpha-P (black) and beta-P (blue) phosphorus allotropes. A metal-insulator transition caused by inlayer strain or changing the number of layers is found in the new gamma-P phase. An unforeseen benefit is the possibility to connect different structural phases at no energy cost, which further leads to a paradigm of constructing very stable, faceted phosphorus nanotube and fullerene structures by laterally joining nanoribbons or patches of different planar phosphorene phases, which is discussed in Chapter 7. In Chapter 8, I propose previously unknown allotropes of PC in the stable shape of an atomically thin layer. Different stable geometries, which result from the competition between sp2 bonding found in graphitic C and sp3 bonding found in black P, display different electronic properties including metallic, semi-metallic with an anisotropic Dirac cone, and direct-gap semiconductors with their gap tunable by in-layer strain. In Chapter 9, I propose a fast method to determine the local curvature in 2D systems with arbitrary shape. The curvature information, combined with elastic constants obtained for a planar system, provides an accurate estimate of the local stability in the framework of continuum elasticity theory. This approach can be applied to all 2D structures. Finally, I present general conclusions from the PhD Thesis work in Chapter 10.

  7. Kinetic Modeling of the Lunar Dust-Plasma Environment

    NASA Astrophysics Data System (ADS)

    Kallio, Esa; Alho, Markku; Alvarez, Francisco; Barabash, Stas; Dyadechkin, Sergey; Fernandes, Vera; Futaana, Yoshifumi; Harri, Ari-Matti; Haunia, Touko; Heilimo, Jyri; Holmström, Mats; Jarvinen, Riku; Lue, Charles; Makela, Jakke; Porjo, Niko; Schmidt, Walter; Shahab, Fatemi; Siili, Tero; Wurz, Peter

    2014-05-01

    Modeling of the lunar dust and plasma environment is a challenging task because a self-consistent model should include ions, electrons and dust particles and numerous other factors. However, most of the parameters are not well established or constrained by measurements in the lunar environment. More precisely, a comprehensive model should contain electrons originating from 1) the solar wind, 2) the lunar material (photoelectrons, secondary electrons) and 3) the lunar dust. Ions originate from the solar wind, the lunar material, the lunar exosphere and the dust. To model the role of the dust in the lunar plasma environment is a highly complex task since the properties of the dust particles in the exosphere are poorly known (e.g. mass, size, shape, conductivity) or not known (e.g. charge and photoelectron emission) and probably are time dependent. Models should also include the effects of interactions between the surface and solar wind and energetic particles, and micrometeorites. Largely different temporal and spatial scales are also a challenge for the numerical models. In addition, the modeling of a region on the Moon - for example on the South Pole - at a given time requires also knowledge of the solar illumination conditions at that time, mineralogical and electric properties of the local lunar surface, lunar magnetic anomalies, solar UV flux and the properties of the solar wind. Harmful effects of lunar dust to technical devices and to human health as well as modeling of the properties of the lunar plasma and dust environment have been topics of two ESA funded projects L-DEPP and DPEM. In the presentation we will summarize some basic results and characteristics of plasma and fields near and around the Moon as studied and discovered in these projects. Especially, we analyse three different space and time scales by kinetic models: [1] the "microscale" region near surface with an electrostatic PIC (ions and electrons are particles) model, [2] the "mesoscale" region including lunar magnetic anomalies and [3] the global scale Moon-solar wind interaction with hybrid (ions as particles in massless electron fluid) models.

  8. The NBS: Processing/Microstructure/Property Relationships in 2024 Aluminum Alloy Plates

    NASA Technical Reports Server (NTRS)

    Ives, L. K.; Swartzendruber, W. J.; Boettinger, W. J.; Rosen, M.; Ridder, S. D.

    1983-01-01

    As received plates of 2024 aluminum alloy were examined. Topics covered include: solidification segregation studies; microsegregation and macrosegregation in laboratory and commercially cast ingots; C-curves and nondestructive evaluation; time-temperature precipitation diagrams and the relationships between mechanical properties and NDE measurements; transmission electron microscopy studies; the relationship between microstructure and properties; ultrasonic characterization; eddy-current conductivity characterization; the study of aging process by means of dynamic eddy current measurements; and Heat flow-property predictions, property degradations due to improve quench from the solution heat treatment temperature.

  9. Method of synthesizing small-diameter carbon nanotubes with electron field emission properties

    NASA Technical Reports Server (NTRS)

    Liu, Jie (Inventor); Du, Chunsheng (Inventor); Qian, Cheng (Inventor); Gao, Bo (Inventor); Qiu, Qi (Inventor); Zhou, Otto Z. (Inventor)

    2009-01-01

    Carbon nanotube material having an outer diameter less than 10 nm and a number of walls less than ten are disclosed. Also disclosed are an electron field emission device including a substrate, an optionally layer of adhesion-promoting layer, and a layer of electron field emission material. The electron field emission material includes a carbon nanotube having a number of concentric graphene shells per tube of from two to ten, an outer diameter from 2 to 8 nm, and a nanotube length greater than 0.1 microns. One method to fabricate carbon nanotubes includes the steps of (a) producing a catalyst containing Fe and Mo supported on MgO powder, (b) using a mixture of hydrogen and carbon containing gas as precursors, and (c) heating the catalyst to a temperature above 950.degree. C. to produce a carbon nanotube. Another method of fabricating an electron field emission cathode includes the steps of (a) synthesizing electron field emission materials containing carbon nanotubes with a number of concentric graphene shells per tube from two to ten, an outer diameter of from 2 to 8 nm, and a length greater than 0.1 microns, (b) dispersing the electron field emission material in a suitable solvent, (c) depositing the electron field emission materials onto a substrate, and (d) annealing the substrate.

  10. The Properties of Confined Water and Fluid Flow at the Nanoscale

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

    Schwegler, E; Reed, J; Lau, E

    This project has been focused on the development of accurate computational tools to study fluids in confined, nanoscale geometries, and the application of these techniques to probe the structural and electronic properties of water confined between hydrophilic and hydrophobic substrates, including the presence of simple ions at the interfaces. In particular, we have used a series of ab-initio molecular dynamics simulations and quantum Monte Carlo calculations to build an understanding of how hydrogen bonding and solvation are modified at the nanoscale. The properties of confined water affect a wide range of scientific and technological problems - including protein folding, cell-membranemore » flow, materials properties in confined media and nanofluidic devices.« less

  11. 75 FR 9920 - Intent To Request Renewal From OMB of One Current Public Collection of Information: Aviation...

    Federal Register 2010, 2011, 2012, 2013, 2014

    2010-03-04

    ... carriers' costs related to screening passengers and property in calendar year 2000. DATES: Send your... information on those who are to respond, including using appropriate automated, electronic, mechanical, or... screening passengers and property in calendar year 2000. 49 U.S.C. 44940(a)(2)(B)(i), (ii). In conjunction...

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

    MUROKH,A.; FRIGOLA,P.; ET AL

    We describe a diagnostics system developed, to measure exponential gain properties and the electron beam dynamics inside the strong focusing 4-m long undulator for the VISA (Visible to Infrared SASE Amplifier) FEL. The technical challenges included working inside the small undulator gap, optimizing the electron beam diagnostics in the high background environment of the spontaneous undulator radiation, multiplexing and transporting the photon beam. Initial results are discussed.

  13. BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures

    NASA Astrophysics Data System (ADS)

    Deslippe, Jack; Samsonidze, Georgy; Strubbe, David A.; Jain, Manish; Cohen, Marvin L.; Louie, Steven G.

    2012-06-01

    BerkeleyGW is a massively parallel computational package for electron excited-state properties that is based on the many-body perturbation theory employing the ab initio GW and GW plus Bethe-Salpeter equation methodology. It can be used in conjunction with many density-functional theory codes for ground-state properties, including PARATEC, PARSEC, Quantum ESPRESSO, SIESTA, and Octopus. The package can be used to compute the electronic and optical properties of a wide variety of material systems from bulk semiconductors and metals to nanostructured materials and molecules. The package scales to 10 000s of CPUs and can be used to study systems containing up to 100s of atoms. Program summaryProgram title: BerkeleyGW Catalogue identifier: AELG_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AELG_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Open source BSD License. See code for licensing details. No. of lines in distributed program, including test data, etc.: 576 540 No. of bytes in distributed program, including test data, etc.: 110 608 809 Distribution format: tar.gz Programming language: Fortran 90, C, C++, Python, Perl, BASH Computer: Linux/UNIX workstations or clusters Operating system: Tested on a variety of Linux distributions in parallel and serial as well as AIX and Mac OSX RAM: (50-2000) MB per CPU (Highly dependent on system size) Classification: 7.2, 7.3, 16.2, 18 External routines: BLAS, LAPACK, FFTW, ScaLAPACK (optional), MPI (optional). All available under open-source licenses. Nature of problem: The excited state properties of materials involve the addition or subtraction of electrons as well as the optical excitations of electron-hole pairs. The excited particles interact strongly with other electrons in a material system. This interaction affects the electronic energies, wavefunctions and lifetimes. It is well known that ground-state theories, such as standard methods based on density-functional theory, fail to correctly capture this physics. Solution method: We construct and solve the Dyson's equation for the quasiparticle energies and wavefunctions within the GW approximation for the electron self-energy. We additionally construct and solve the Bethe-Salpeter equation for the correlated electron-hole (exciton) wavefunctions and excitation energies. Restrictions: The material size is limited in practice by the computational resources available. Materials with up to 500 atoms per periodic cell can be studied on large HPCs. Additional comments: The distribution file for this program is approximately 110 Mbytes and therefore is not delivered directly when download or E-mail is requested. Instead a html file giving details of how the program can be obtained is sent. Running time: 1-1000 minutes (depending greatly on system size and processor number).

  14. 78 FR 68810 - Submission for OMB Review; Comment Request

    Federal Register 2010, 2011, 2012, 2013, 2014

    2013-11-15

    ... respond, including through the use of appropriate automated, electronic, mechanical, or other... security position on the properties being taken as security and would have no evidence that the closing...

  15. Electronic and optical properties of Fe2SiO4 under pressure effect: ab initio study

    NASA Astrophysics Data System (ADS)

    Xiao, Lingping; Li, Xiaobin; Yang, Xue

    2018-05-01

    We report first-principles studies the structural, electronic, and optical properties of the Fe2SiO4 fayalite in orthorhombic structure, including pressure dependence of structural parameters, band structures, density of states, and optical constants up to 30 GPa. The calculated results indicate that the linear compressibility along b axis is significantly higher than a and c axes, which is in agreement with earlier work. Meanwhile, the pressure dependence of the electronic band structure, density of states and partial density of states of Fe2SiO4 fayalite up to 30 GPa were presented. Moreover, the evolution of the dielectric function, absorption coefficient (α(ω)), reflectivity (R(ω)), and the real part of the refractive index (n(ω)) at high pressure are also presented.

  16. Electronic Biosensors Based on III-Nitride Semiconductors.

    PubMed

    Kirste, Ronny; Rohrbaugh, Nathaniel; Bryan, Isaac; Bryan, Zachary; Collazo, Ramon; Ivanisevic, Albena

    2015-01-01

    We review recent advances of AlGaN/GaN high-electron-mobility transistor (HEMT)-based electronic biosensors. We discuss properties and fabrication of III-nitride-based biosensors. Because of their superior biocompatibility and aqueous stability, GaN-based devices are ready to be implemented as next-generation biosensors. We review surface properties, cleaning, and passivation as well as different pathways toward functionalization, and critically analyze III-nitride-based biosensors demonstrated in the literature, including those detecting DNA, bacteria, cancer antibodies, and toxins. We also discuss the high potential of these biosensors for monitoring living cardiac, fibroblast, and nerve cells. Finally, we report on current developments of covalent chemical functionalization of III-nitride devices. Our review concludes with a short outlook on future challenges and projected implementation directions of GaN-based HEMT biosensors.

  17. Identifying the molecular functions of electron transport proteins using radial basis function networks and biochemical properties.

    PubMed

    Le, Nguyen-Quoc-Khanh; Nguyen, Trinh-Trung-Duong; Ou, Yu-Yen

    2017-05-01

    The electron transport proteins have an important role in storing and transferring electrons in cellular respiration, which is the most proficient process through which cells gather energy from consumed food. According to the molecular functions, the electron transport chain components could be formed with five complexes with several different electron carriers and functions. Therefore, identifying the molecular functions in the electron transport chain is vital for helping biologists understand the electron transport chain process and energy production in cells. This work includes two phases for discriminating electron transport proteins from transport proteins and classifying categories of five complexes in electron transport proteins. In the first phase, the performances from PSSM with AAIndex feature set were successful in identifying electron transport proteins in transport proteins with achieved sensitivity of 73.2%, specificity of 94.1%, and accuracy of 91.3%, with MCC of 0.64 for independent data set. With the second phase, our method can approach a precise model for identifying of five complexes with different molecular functions in electron transport proteins. The PSSM with AAIndex properties in five complexes achieved MCC of 0.51, 0.47, 0.42, 0.74, and 1.00 for independent data set, respectively. We suggest that our study could be a power model for determining new proteins that belongs into which molecular function of electron transport proteins. Copyright © 2017 Elsevier Inc. All rights reserved.

  18. Thermal, electronic and ductile properties of lead-chalcogenides under pressure.

    PubMed

    Gupta, Dinesh C; Bhat, Idris Hamid

    2013-09-01

    Fully relativistic pseudo-potential ab-initio calculations have been performed to investigate the high pressure phase transition, elastic and electronic properties of lead-chalcogenides including the less known lead polonium. The calculated ground state parameters, for the rock-salt structure show good agreement with the experimental data. PbS, PbSe, PbTe and PbPo undergo a first-order phase transition from rock-salt to CsCl structure at 19.4, 15.5, 11.5 and 7.3 GPa, respectively. The elastic properties have also been calculated. The calculations successfully predicted the location of the band gap at L-point of Brillouin zone and the band gap for each material at ambient pressure. It is observed that unlike other lead-chalcogenides, PbPo is semi-metal at ambient pressure. The pressure variation of the energy gap indicates that these materials metalize under pressure. The electronic structures of these materials have been computed in parent as well as in high pressure B2 phase.

  19. JDFTx: Software for joint density-functional theory

    DOE PAGES

    Sundararaman, Ravishankar; Letchworth-Weaver, Kendra; Schwarz, Kathleen A.; ...

    2017-11-14

    Density-functional theory (DFT) has revolutionized computational prediction of atomic-scale properties from first principles in physics, chemistry and materials science. Continuing development of new methods is necessary for accurate predictions of new classes of materials and properties, and for connecting to nano- and mesoscale properties using coarse-grained theories. JDFTx is a fully-featured open-source electronic DFT software designed specifically to facilitate rapid development of new theories, models and algorithms. Using an algebraic formulation as an abstraction layer, compact C++11 code automatically performs well on diverse hardware including GPUs (Graphics Processing Units). This code hosts the development of joint density-functional theory (JDFT) thatmore » combines electronic DFT with classical DFT and continuum models of liquids for first-principles calculations of solvated and electrochemical systems. In addition, the modular nature of the code makes it easy to extend and interface with, facilitating the development of multi-scale toolkits that connect to ab initio calculations, e.g. photo-excited carrier dynamics combining electron and phonon calculations with electromagnetic simulations.« less

  20. JDFTx: Software for joint density-functional theory

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

    Sundararaman, Ravishankar; Letchworth-Weaver, Kendra; Schwarz, Kathleen A.

    Density-functional theory (DFT) has revolutionized computational prediction of atomic-scale properties from first principles in physics, chemistry and materials science. Continuing development of new methods is necessary for accurate predictions of new classes of materials and properties, and for connecting to nano- and mesoscale properties using coarse-grained theories. JDFTx is a fully-featured open-source electronic DFT software designed specifically to facilitate rapid development of new theories, models and algorithms. Using an algebraic formulation as an abstraction layer, compact C++11 code automatically performs well on diverse hardware including GPUs (Graphics Processing Units). This code hosts the development of joint density-functional theory (JDFT) thatmore » combines electronic DFT with classical DFT and continuum models of liquids for first-principles calculations of solvated and electrochemical systems. In addition, the modular nature of the code makes it easy to extend and interface with, facilitating the development of multi-scale toolkits that connect to ab initio calculations, e.g. photo-excited carrier dynamics combining electron and phonon calculations with electromagnetic simulations.« less

  1. Influence of Nanostructure on the Exciton Dynamics of Multichromophore Donor–Acceptor Block Copolymers

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

    Xia, Jianlong; Busby, Erik; Sanders, Samuel N.

    Here, we explore the synthesis and photophysics of nanostructured block copolymers that mimic light-harvesting complexes. We find that the combination of a polar and electron-rich boron dipyrromethene (BODIPY) block with a nonpolar electron-poor perylene diimide (PDI) block yields a polymer that self-assembles into ordered “nanoworms”. Numerical simulations are used to determine optimal compositions to achieve robust self-assembly. Photoluminescence spectroscopy is used to probe the rich exciton dynamics in these systems. Using controls, such as homopolymers and random copolymers, we analyze the mechanisms of the photoluminescence from these polymers. With this understanding it allows us to probe in detail the photophysicsmore » of the block copolymers, including the effects of their self-assembly into nanostructures on their excited-state properties. Similar to natural systems, ordered nanostructures result in properties that are starkly different than the properties of free polymers in solution, such as enhanced rates of electronic energy transfer and elimination of excitonic emission from disordered PDI trap states.« less

  2. Influence of Nanostructure on the Exciton Dynamics of Multichromophore Donor–Acceptor Block Copolymers

    DOE PAGES

    Xia, Jianlong; Busby, Erik; Sanders, Samuel N.; ...

    2017-03-27

    Here, we explore the synthesis and photophysics of nanostructured block copolymers that mimic light-harvesting complexes. We find that the combination of a polar and electron-rich boron dipyrromethene (BODIPY) block with a nonpolar electron-poor perylene diimide (PDI) block yields a polymer that self-assembles into ordered “nanoworms”. Numerical simulations are used to determine optimal compositions to achieve robust self-assembly. Photoluminescence spectroscopy is used to probe the rich exciton dynamics in these systems. Using controls, such as homopolymers and random copolymers, we analyze the mechanisms of the photoluminescence from these polymers. With this understanding it allows us to probe in detail the photophysicsmore » of the block copolymers, including the effects of their self-assembly into nanostructures on their excited-state properties. Similar to natural systems, ordered nanostructures result in properties that are starkly different than the properties of free polymers in solution, such as enhanced rates of electronic energy transfer and elimination of excitonic emission from disordered PDI trap states.« less

  3. Electronic and transport properties of BCN alloy nanoribbons

    NASA Astrophysics Data System (ADS)

    Darvishi Gilan, Mahdi; Chegel, Raad

    2018-03-01

    The dependence of the carbon (C) concentration on the electronic and transport properties of boron carbonitride (BCN) alloy nanoribbons have been investigated using surface Green's functions technique and random Hamiltonian model by considering random hopping parameters including first and second nearest neighbors. Our calculations indicate that substituting boron (nitrogen) sites with carbon atoms induces a new band close to conduction (valence) band and carbon atoms behave like a donor (acceptor) dopants. Also, while both nitrogen and boron sites are substituted randomly by carbon atoms, new bands are induced close to both valence and conduction bands. The band gap decreases with C substituting and the number of charge carriers increases in low bias voltage. Far from Fermi level in the higher range of energy, transmission coefficient and current of the system are reduced by increasing the C concentration. Based on our results, tuning the electronic and transport properties of BCN alloy nanoribbons by random carbon dopants could be applicable to design nanoelectronics devices.

  4. Theoretical study on the electronic and optical properties of bulk and surface (001) InxGa1-xAs

    NASA Astrophysics Data System (ADS)

    Liu, XueFei; Ding, Zhao; Luo, ZiJiang; Zhou, Xun; Wei, JieMin; Wang, Yi; Guo, Xiang; Lang, QiZhi

    2018-05-01

    The optical properties of surface and bulk InxGa1-xAs materials are compared systematically first time in this paper. The band structures, density of states and optical properties including dielectric function, reflectivity, absorption coefficient, loss function and refractive index of bulk and surface InxGa1-xAs materials are investigated by first-principles based on plane-wave pseudo-potentials method within the LDA approximation. The results agree well with the available theoretical and experimental studies and indicate that the electronic and optical properties of bulk and surface InxGa1-xAs materials are much different, and the results show that the considered optical properties of the both materials vary with increasing indium composition in an opposite way. The calculations show that the optical properties of surface In0.75Ga0.25As material are unexpected to be far from the other two indium compositions of surface InxGa1-xAs materials while the optical properties of bulk InxGa1-xAs materials vary with increasing indium composition in an expected regular way.

  5. Optoelectronics and defect levels in hydroxyapatite by first-principles.

    PubMed

    Avakyan, Leon A; Paramonova, Ekaterina V; Coutinho, José; Öberg, Sven; Bystrov, Vladimir S; Bugaev, Lusegen A

    2018-04-21

    Hydroxyapatite (HAp) is an important component of mammal bones and teeth, being widely used in prosthetic implants. Despite the importance of HAp in medicine, several promising applications involving this material (e.g., in photo-catalysis) depend on how well we understand its fundamental properties. Among the ones that are either unknown or not known accurately, we have the electronic band structure and all that relates to it, including the bandgap width. We employ state-of-the-art methodologies, including density hybrid-functional theory and many-body perturbation theory within the dynamically screened single-particle Green's function approximation, to look at the optoelectronic properties of HAp. These methods are also applied to the calculation of defect levels. We find that the use of a mix of (semi-)local and exact exchange in the exchange-correlation functional brings a drastic improvement to the band structure. Important side effects include improvements in the description of dielectric and optical properties not only involving conduction band (excited) states but also the valence. We find that the highly dispersive conduction band bottom of HAp originates from anti-bonding σ* states along the ⋯OH-OH-⋯ infinite chain, suggesting the formation of a conductive 1D-ice phase. The choice of the exchange-correlation treatment to the calculation of defect levels was also investigated by using the OH-vacancy as a testing model. We find that donor and acceptor transitions obtained within semi-local density functional theory (DFT) differ from those of hybrid-DFT by almost 2 eV. Such a large discrepancy emphasizes the importance of using a high-quality description of the electron-electron interactions in the calculation of electronic and optical transitions of defects in HAp.

  6. Optoelectronics and defect levels in hydroxyapatite by first-principles

    NASA Astrophysics Data System (ADS)

    Avakyan, Leon A.; Paramonova, Ekaterina V.; Coutinho, José; Öberg, Sven; Bystrov, Vladimir S.; Bugaev, Lusegen A.

    2018-04-01

    Hydroxyapatite (HAp) is an important component of mammal bones and teeth, being widely used in prosthetic implants. Despite the importance of HAp in medicine, several promising applications involving this material (e.g., in photo-catalysis) depend on how well we understand its fundamental properties. Among the ones that are either unknown or not known accurately, we have the electronic band structure and all that relates to it, including the bandgap width. We employ state-of-the-art methodologies, including density hybrid-functional theory and many-body perturbation theory within the dynamically screened single-particle Green's function approximation, to look at the optoelectronic properties of HAp. These methods are also applied to the calculation of defect levels. We find that the use of a mix of (semi-)local and exact exchange in the exchange-correlation functional brings a drastic improvement to the band structure. Important side effects include improvements in the description of dielectric and optical properties not only involving conduction band (excited) states but also the valence. We find that the highly dispersive conduction band bottom of HAp originates from anti-bonding σ* states along the ⋯OH-OH-⋯ infinite chain, suggesting the formation of a conductive 1D-ice phase. The choice of the exchange-correlation treatment to the calculation of defect levels was also investigated by using the OH-vacancy as a testing model. We find that donor and acceptor transitions obtained within semi-local density functional theory (DFT) differ from those of hybrid-DFT by almost 2 eV. Such a large discrepancy emphasizes the importance of using a high-quality description of the electron-electron interactions in the calculation of electronic and optical transitions of defects in HAp.

  7. Global Complexity: Information, Chaos, and Control at ASIS 1996 Annual Meeting.

    ERIC Educational Resources Information Center

    Jacob, M. E. L.

    1996-01-01

    Discusses proceedings of the 1996 ASIS (American Society for Information Science) annual meeting in Baltimore (Maryland), including chaos theory; electronic universities; distance education; intellectual property, including information privacy on the Internet; the need for leadership in libraries and information centers; information warfare and…

  8. Hybrid Theory of Electron-Hydrogenic Systems Elastic Scattering

    NASA Technical Reports Server (NTRS)

    Bhatia, A. K.

    2007-01-01

    Accurate electron-hydrogen and electron-hydrogenic cross sections are required to interpret fusion experiments, laboratory plasma physics and properties of the solar and astrophysical plasmas. We have developed a method in which the short-range and long-range correlations can be included at the same time in the scattering equations. The phase shifts have rigorous lower bounds and the scattering lengths have rigorous upper bounds. The phase shifts in the resonance region can be used to calculate very accurately the resonance parameters.

  9. Tunable mega-ampere electron current propagation in solids by dynamic control of lattice melt

    DOE PAGES

    MacLellan, D.  A.; Carroll, D.  C.; Gray, R.  J.; ...

    2014-10-31

    The influence of lattice-melt-induced resistivity gradients on the transport of mega-ampere currents of fast electrons in solids is investigated numerically and experimentally using laser-accelerated protons to induce isochoric heating. Tailoring the heating profile enables the resistive magnetic fields which strongly influence the current propagation to be manipulated. This tunable laser-driven process enables important fast electron beam properties, including the beam divergence, profile, and symmetry to be actively tailored, and without recourse to complex target manufacture.

  10. Surface plasmon-enhanced photovoltaic device

    DOEpatents

    Kostecki, Robert; Mao, Samuel

    2014-10-07

    Photovoltaic devices are driven by intense photoemission of "hot" electrons from a suitable nanostructured metal. The metal should be an electron source with surface plasmon resonance within the visible and near-visible spectrum range (near IR to near UV (about 300 to 1000 nm)). Suitable metals include silver, gold, copper and alloys of silver, gold and copper with each other. Silver is particularly preferred for its advantageous opto-electronic properties in the near UV and visible spectrum range, relatively low cost, and simplicity of processing.

  11. Valence electronic structure of cobalt phthalocyanine from an optimally tuned range-separated hybrid functional.

    PubMed

    Brumboiu, Iulia Emilia; Prokopiou, Georgia; Kronik, Leeor; Brena, Barbara

    2017-07-28

    We analyse the valence electronic structure of cobalt phthalocyanine (CoPc) by means of optimally tuning a range-separated hybrid functional. The tuning is performed by modifying both the amount of short-range exact exchange (α) included in the hybrid functional and the range-separation parameter (γ), with two strategies employed for finding the optimal γ for each α. The influence of these two parameters on the structural, electronic, and magnetic properties of CoPc is thoroughly investigated. The electronic structure is found to be very sensitive to the amount and range in which the exact exchange is included. The electronic structure obtained using the optimal parameters is compared to gas-phase photo-electron data and GW calculations, with the unoccupied states additionally compared with inverse photo-electron spectroscopy measurements. The calculated spectrum with tuned γ, determined for the optimal value of α = 0.1, yields a very good agreement with both experimental results and with GW calculations that well-reproduce the experimental data.

  12. Role of impurities on the optical properties of rectangular graphene flakes

    NASA Astrophysics Data System (ADS)

    Sadeq, Z. S.; Muniz, Rodrigo A.; Sipe, J. E.

    2018-01-01

    We study rectangular graphene flakes using mean field states as the basis for a configuration interaction calculation, which allows us to analyze the low lying electronic excited states including electron correlations beyond the mean field level. We find that the lowest energy transition is polarized along the long axis of the flake, but the charge distributions involved in these transitions are invariably localized on the zigzag edges. We also investigate the impact of both short and long range impurity potentials on the optical properties of these systems. We predict that even a weak impurity localized at a zigzag edge of the flake can have a significant—and often dramatic—effect on its optical properties. This is in contrast to impurities localized at armchair edges or central regions of the flake, for which we predict almost no change to the optical properties of the flake even with strong impurity potentials.

  13. Survey of Magnetosheath Plasma Properties at Saturn and Inference of Upstream Flow Conditions

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

    Thomsen, M. F.; Coates, A. J.; Jackman, C. M.

    A new Cassini magnetosheath data set is introduced that is based on a comprehensive survey of intervals in which the observed magnetosheath flow was encompassed within the plasma analyzer field of view and for which the computed numerical moments are therefore expected to be accurate. The data extend from 2004 day 299 to 2012 day 151 and comprise 19,155 416-s measurements. In addition to the plasma ion moments (density, temperature, and flow velocity), merged values of the plasma electron density and temperature, the energetic particle pressure, and the magnetic field vector are included in the data set. Statistical properties ofmore » various magnetosheath parameters, including dependence on local time, are presented. The magnetosheath field and flow are found to be only weakly aligned, primarily because of a relatively large z-component of the magnetic field, attributable to the field being pulled out of the equatorial orientation by flows at higher latitudes. A new procedure for using magnetosheath properties to estimate the upstream solar wind speed is proposed and used to determine that the amount of electron heating at Saturn's high Mach-number bow shock is ~4% of the dissipated flow energy. The data set is available as an electronic supplement to this paper.« less

  14. Survey of Magnetosheath Plasma Properties at Saturn and Inference of Upstream Flow Conditions

    DOE PAGES

    Thomsen, M. F.; Coates, A. J.; Jackman, C. M.; ...

    2018-03-01

    A new Cassini magnetosheath data set is introduced that is based on a comprehensive survey of intervals in which the observed magnetosheath flow was encompassed within the plasma analyzer field of view and for which the computed numerical moments are therefore expected to be accurate. The data extend from 2004 day 299 to 2012 day 151 and comprise 19,155 416-s measurements. In addition to the plasma ion moments (density, temperature, and flow velocity), merged values of the plasma electron density and temperature, the energetic particle pressure, and the magnetic field vector are included in the data set. Statistical properties ofmore » various magnetosheath parameters, including dependence on local time, are presented. The magnetosheath field and flow are found to be only weakly aligned, primarily because of a relatively large z-component of the magnetic field, attributable to the field being pulled out of the equatorial orientation by flows at higher latitudes. A new procedure for using magnetosheath properties to estimate the upstream solar wind speed is proposed and used to determine that the amount of electron heating at Saturn's high Mach-number bow shock is ~4% of the dissipated flow energy. The data set is available as an electronic supplement to this paper.« less

  15. Work Function Engineering of Graphene

    PubMed Central

    Garg, Rajni; Dutta, Naba K.; Roy Choudhury, Namita

    2014-01-01

    Graphene is a two dimensional one atom thick allotrope of carbon that displays unusual crystal structure, electronic characteristics, charge transport behavior, optical clarity, physical & mechanical properties, thermal conductivity and much more that is yet to be discovered. Consequently, it has generated unprecedented excitement in the scientific community; and is of great interest to wide ranging industries including semiconductor, optoelectronics and printed electronics. Graphene is considered to be a next-generation conducting material with a remarkable band-gap structure, and has the potential to replace traditional electrode materials in optoelectronic devices. It has also been identified as one of the most promising materials for post-silicon electronics. For many such applications, modulation of the electrical and optical properties, together with tuning the band gap and the resulting work function of zero band gap graphene are critical in achieving the desired properties and outcome. In understanding the importance, a number of strategies including various functionalization, doping and hybridization have recently been identified and explored to successfully alter the work function of graphene. In this review we primarily highlight the different ways of surface modification, which have been used to specifically modify the band gap of graphene and its work function. This article focuses on the most recent perspectives, current trends and gives some indication of future challenges and possibilities. PMID:28344223

  16. Work Function Engineering of Graphene.

    PubMed

    Garg, Rajni; Dutta, Naba K; Choudhury, Namita Roy

    2014-04-03

    Graphene is a two dimensional one atom thick allotrope of carbon that displays unusual crystal structure, electronic characteristics, charge transport behavior, optical clarity, physical & mechanical properties, thermal conductivity and much more that is yet to be discovered. Consequently, it has generated unprecedented excitement in the scientific community; and is of great interest to wide ranging industries including semiconductor, optoelectronics and printed electronics. Graphene is considered to be a next-generation conducting material with a remarkable band-gap structure, and has the potential to replace traditional electrode materials in optoelectronic devices. It has also been identified as one of the most promising materials for post-silicon electronics. For many such applications, modulation of the electrical and optical properties, together with tuning the band gap and the resulting work function of zero band gap graphene are critical in achieving the desired properties and outcome. In understanding the importance, a number of strategies including various functionalization, doping and hybridization have recently been identified and explored to successfully alter the work function of graphene. In this review we primarily highlight the different ways of surface modification, which have been used to specifically modify the band gap of graphene and its work function. This article focuses on the most recent perspectives, current trends and gives some indication of future challenges and possibilities.

  17. Manipulation of electron transport in graphene by nanopatterned electrostatic potential on an electret

    NASA Astrophysics Data System (ADS)

    Wang, Xiaowei; Wang, Rui; Wang, Shengnan; Zhang, Dongdong; Jiang, Xingbin; Cheng, Zhihai; Qiu, Xiaohui

    2018-01-01

    The electron transport characteristics of graphene can be finely tuned using local electrostatic fields. Here, we use a scanning probe technique to construct a statically charged electret gate that enables in-situ fabrication of graphene devices with precisely designed potential landscapes, including p-type and n-type unipolar graphene transistors and p-n junctions. Electron dynamic simulation suggests that electron beam collimation and focusing in graphene can be achieved via periodic charge lines and concentric charge circles. This approach to spatially manipulating carrier density distribution may offer an efficient way to investigate the novel electronic properties of graphene and other low-dimensional materials.

  18. Electronic coupling through natural amino acids.

    PubMed

    Berstis, Laura; Beckham, Gregg T; Crowley, Michael F

    2015-12-14

    Myriad scientific domains concern themselves with biological electron transfer (ET) events that span across vast scales of rate and efficiency through a remarkably fine-tuned integration of amino acid (AA) sequences, electronic structure, dynamics, and environment interactions. Within this intricate scheme, many questions persist as to how proteins modulate electron-tunneling properties. To help elucidate these principles, we develop a model set of peptides representing the common α-helix and β-strand motifs including all natural AAs within implicit protein-environment solvation. Using an effective Hamiltonian strategy with density functional theory, we characterize the electronic coupling through these peptides, furthermore considering side-chain dynamics. For both motifs, predictions consistently show that backbone-mediated electronic coupling is distinctly sensitive to AA type (aliphatic, polar, aromatic, negatively charged and positively charged), and to side-chain orientation. The unique properties of these residues may be employed to design activated, deactivated, or switch-like superexchange pathways. Electronic structure calculations and Green's function analyses indicate that localized shifts in the electron density along the peptide play a role in modulating these pathways, and further substantiate the experimentally observed behavior of proline residues as superbridges. The distinct sensitivities of tunneling pathways to sequence and conformation revealed in this electronic coupling database help improve our fundamental understanding of the broad diversity of ET reactivity and provide guiding principles for peptide design.

  19. Electronics materials research

    NASA Technical Reports Server (NTRS)

    1982-01-01

    The electronic materials and is aimed at the establishment of quantitative relationships underlying crystal growth parameters, materials properties, electronic characteristics and device applications. The overall program evolves about the following main thrust areas: (1) crystal growth novel approaches to engineering of semiconductor materials; (2) investigation of materials properties and electronic characteristics on a macro and microscale; (3) surface properties and surface interactions with the bulk and ambients; (4) electronic properties controlling device applications and device performance.

  20. International conference on defects in insulating crystals

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

    Not Available

    1977-01-01

    Short summaries of conference papers are presented. Some of the conference topics included transport properties, defect levels, superionic conductors, radiation effects, John-Teller effect, electron-lattice interactions, and relaxed excited states. (SDF)

  1. Electronic Structure and Transport in Solids from First Principles

    NASA Astrophysics Data System (ADS)

    Mustafa, Jamal Ibrahim

    The focus of this dissertation is the determination of the electronic structure and trans- port properties of solids. We first review some of the theory and computational methodology used in the calculation of electronic structure and materials properties. Throughout the dissertation, we make extensive use of state-of-the-art software packages that implement density functional theory, density functional perturbation theory, and the GW approximation, in addition to specialized methods for interpolating matrix elements for extremely accurate results. The first application of the computational framework introduced is the determination of band offsets in semiconductor heterojunctions using a theory of quantum dipoles at the interface. This method is applied to the case of heterojunction formed between a new metastable phase of silicon, with a rhombohedral structure, and cubic silicon. Next, we introduce a novel method for the construction of localized Wannier functions, which we have named the optimized projection functions method (OPFM). We illustrate the method on a variety of systems and find that it can reliably construct localized Wannier functions with minimal user intervention. We further develop the OPFM to investigate a class of materials called topological insulators, which are insulating in the bulk but have conductive surface states. These properties are a result of a nontrivial topology in their band structure, which has interesting effects on the character of the Wannier functions. In the last sections of the main text, the noble metals are studied in great detail, including their electronic properties and carrier dynamics. In particular, we investigate, the Fermi surface properties of the noble metals, specifically electron-phonon scattering lifetimes, and subsequently the transport properties determined by carriers on the Fermi surface. To achieve this, a novel sampling technique is developed, with wide applicability to transport calculations. Additionally, the generation and transport of hot carriers is studied extensively. The distribution of hot carriers generated from the decay of plasmons is explored over a range of energy, and the transport properties, particularly the lifetimes and mean-free-paths, of the hot carriers are determined. Lastly, appendices detailing the implementation of the algorithms developed in the work is presented, along with a useful derivation of the electron-plasmon matrix elements.

  2. A perturbative correction for electron-inertia in magnetized sheath structures

    NASA Astrophysics Data System (ADS)

    Gohain, Munmi; Karmakar, Pralay K.

    2016-10-01

    We propose a hydrodynamic model to study the equilibrium properties of planar plasma sheaths in two-component quasi-neutral magnetized plasmas. It includes weak but finite electron-inertia incorporated via a regular perturbation of the electronic fluid dynamics only relative to a new smallness parameter, δ, assessing the weak inertial-to-electromagnetic strengths. The zeroth-order perturbation around δ leads to the usual Boltzmann distribution law, which describes inertialess thermalized electrons. The forthwith next higher-order yields the modified Boltzmann law describing the putative lowest-order electron-inertial correction, which is applied meticulously to derive the local Bohm criterion for sheath formation. It is found to be influenced jointly by electron-inertial corrective effects, magnetic field and field orientation relative to the bulk plasma flow. We establish that the mutualistic action of electron-inertia amid gyro-kinetic effects slightly enhances the ion-flow Mach threshold value (typically, M i0 ⩾ 1.140), against the normal value of unity, confrontationally towards the sheath entrance. A numerical illustrative scheme is methodically constructed to see the parametric dependence of the new sheath properties on diverse problem arguments. The merits and demerits are highlighted in the light of the existing results conjointly with clear indication to future ameliorations.

  3. Measurements of Electrical and Electron Emission Properties of Highly Insulating Materials

    NASA Technical Reports Server (NTRS)

    Dennison, J. R.; Brunson, Jerilyn; Hoffman, Ryan; Abbott, Jonathon; Thomson, Clint; Sim, Alec

    2005-01-01

    Highly insulating materials often acquire significant charges when subjected to fluxes of electrons, ions, or photons. This charge can significantly modify the materials properties of the materials and have profound effects on the functionality of the materials in a variety of applications. These include charging of spacecraft materials due to interactions with the severe space environment, enhanced contamination due to charging in Lunar of Martian environments, high power arching of cables and sources, modification of tethers and ion thrusters for propulsion, and scanning electron microscopy, to name but a few examples. This paper describes new techniques and measurements of the electron emission properties and resistivity of highly insulating materials. Electron yields are a measure of the number of electrons emitted from a material per incident particle (electron, ion or photon). Electron yields depend on incident species, energy and angle, and on the material. They determine the net charge acquired by a material subject to a give incident flu. New pulsed-beam techniques will be described that allow accurate measurement of the yields for uncharged insulators and measurements of how the yields are modified as charge builds up in the insulator. A key parameter in modeling charge dissipation is the resistivity of insulating materials. This determines how charge will accumulate and redistribute across an insulator, as well as the time scale for charge transport and dissipation. Comparison of new long term constant-voltage methods and charge storage methods for measuring resistivity of highly insulating materials will be compared to more commonly used, but less accurate methods.

  4. Ab Initio Study of Structural and Electronic Properties of (ZnO) n "Magical" Nanoclusters n = (34, 60)

    NASA Astrophysics Data System (ADS)

    Bovhyra, Rostyslav; Popovych, Dmytro; Bovgyra, Oleg; Serednytski, Andrew

    2017-01-01

    Density functional theory studies of the structural and electronic properties of nanoclusters (ZnO) n ( n = 34, 60) in different geometric configurations were conducted. For each cluster, an optimization (relaxation) of structure geometry was performed, and the basic properties of the band structure were investigated. It was established that for the (ZnO)34 nanoclusters, the most stable are fullerene-like hollow structures that satisfy the rule of six isolated quadrangles. For the (ZnO)60 nanoclusters, different types of isomers, including hollow structures and sodalite-like structures composed from (ZnO)12 nanoclusters, were investigated. It was determined that the most energetically favorable structure was sodalite-type structure composed of seven (ZnO)12 clusters with common quadrangle edges.

  5. Laboratory Studies of Charging Properties of Dust Grains in Astrophysical/Planetary Environments

    NASA Technical Reports Server (NTRS)

    Tankosic, D.; Abbas, M. M.

    2012-01-01

    Dust grains in various astrophysical environments are generally charged electrostatically by photoelectric emissions with UV/X-ray radiation, as well as by electron/ion impact. Knowledge of physical and optical properties of individual dust grains is required for understanding of the physical and dynamical processes in space environments and the role of dust in formation of stellar and planetary systems. In this paper we focus on charging of individual micron/submicron dust grains by processes that include: (a) UV photoelectric emissions involving incident photon energies higher than the work function of the material and b) electron impact, where low energy electrons are scattered or stick to the dust grains, thereby charging the dust grains negatively, and at sufficiently high energies the incident electrons penetrate the grain leading to excitation and emission of electrons referred to as secondary electron emission (SEE). It is well accepted that the charging properties of individual micron/submicron size dust grains are expected to be substantially different from the bulk materials. However, no viable models for calculation of the charging properties of individual micron size dust grains are available at the present time. Therefore, the photoelectric yields, and secondary electron emission yields of micron-size dust grains have to be obtained by experimental methods. Currently, very limited experimental data are available for charging of individual micron-size dust grains. Our experimental results, obtained on individual, micron-size dust grains levitated in an electrodynamic balance facility (at NASA-MSFC), show that: (1) The measured photoelectric yields are substantially higher than the bulk values given in the literature and indicate a particle size dependence with larger particles having order-of-magnitude higher values than for submicron-size grains; (2) dust charging by low energy electron impact is a complex process. Also, our measurements indicate that the electron impact may lead to charging or discharging of dust grains depending upon the grain size, surface potential, electron energy, electron flux, grain composition, and configuration (e.g. Abbas et al, 2010). Laboratory measurements on charging of analogs of the interstellar dust as well as Apollo 11 dust grains conducted at the NASA-MSFC Dusty Plasma Lab. are presented here

  6. Materials for high-density electronic packaging and interconnection

    NASA Technical Reports Server (NTRS)

    1990-01-01

    Electronic packaging and interconnections are the elements that today limit the ultimate performance of advanced electronic systems. Materials in use today and those becoming available are critically examined to ascertain what actions are needed for U.S. industry to compete favorably in the world market for advanced electronics. Materials and processes are discussed in terms of the final properties achievable and systems design compatibility. Weak points in the domestic industrial capability, including technical, industrial philosophy, and political, are identified. Recommendations are presented for actions that could help U.S. industry regain its former leadership position in advanced semiconductor systems production.

  7. Electron Beam Materials Irradiators

    NASA Astrophysics Data System (ADS)

    Cleland, Marshall R.

    2012-06-01

    Radiation processing is a well established method for enhancing the properties of materials and commercial products by treating them with ionizing energy in the form of high-energy electrons, X-rays, and gamma rays. Beneficial effects include polymerizing, cross-linking, grafting and degrading plastics, sterilizing single-use medical devices, disinfecting and disinfesting fresh foods, purifying drinking water, treating wastewater and other toxic waste materials that harm the environment, and many other applications that are still being evaluated. Industrial electron accelerators of several types have been developed and are being used for these applications. More than 1800 electron accelerators are presently installed in facilities worldwide for these purposes.

  8. Esther Dyson's Vision of the Future.

    ERIC Educational Resources Information Center

    Runyan, Andy

    1999-01-01

    Discusses a vision of the future based on Esther Dyson's views of the proliferation of the Internet. Topics include the Internet as a communication medium; electronic commerce; the role of education, including the role of teachers; intellectual property rights; and friction freedom in a new digital economy relating to pricing. (LRW)

  9. Mechanical and thermal stability of graphene and graphene-based materials

    NASA Astrophysics Data System (ADS)

    Galashev, A. E.; Rakhmanova, O. R.

    2014-10-01

    Graphene has rapidly become one of the most popular materials for technological applications and a test material for new condensed matter ideas. This paper reviews the mechanical properties of graphene and effects related to them that have recently been discovered experimentally or predicted theoretically or by simulation. The topics discussed are of key importance for graphene's use in integrated electronics, thermal materials, and electromechanical devices and include the following: graphene transformation into other sp^2 hybridization forms; stability to stretching and compression; ion-beam-induced structural modifications; how defects and graphene edges affect the electronic properties and thermal stability of graphene and related composites.

  10. Anion-exchange membranes derived from quaternized polysulfone and exfoliated layered double hydroxide for fuel cells

    NASA Astrophysics Data System (ADS)

    Liu, Wan; Liang, Na; Peng, Pai; Qu, Rong; Chen, Dongzhi; Zhang, Hongwei

    2017-02-01

    Layered double hydroxides (LDH) are prepared by controlling urea assisted homogeneous precipitation conditions. Morphology and crystallinity of LDHs are confirmed by X-ray diffraction and scanning electron microscope. After LDHs are incorporated into quaternized polysulfone membranes, transmission electron microscope is used to observe the exfoliated morphology of LDH sheets in the membranes. The properties of the nanocomposite membranes, including water uptake, swelling ratio, mechanical property and ionic conductivity are investigated. The nanocomposite membrane containing 5% LDH sheets shows more balanced performances, exhibiting an ionic conductivity of 2.36×10-2 S cm-1 at 60 °C.

  11. Atomic and electronic structure of trilayer graphene/SiC(0001): Evidence of Strong Dependence on Stacking Sequence and charge transfer.

    PubMed

    Pierucci, Debora; Brumme, Thomas; Girard, Jean-Christophe; Calandra, Matteo; Silly, Mathieu G; Sirotti, Fausto; Barbier, Antoine; Mauri, Francesco; Ouerghi, Abdelkarim

    2016-09-15

    The transport properties of few-layer graphene are the directly result of a peculiar band structure near the Dirac point. Here, for epitaxial graphene grown on SiC, we determine the effect of charge transfer from the SiC substrate on the local density of states (LDOS) of trilayer graphene using scaning tunneling microscopy/spectroscopy and angle resolved photoemission spectroscopy (ARPES). Different spectra are observed and are attributed to the existence of two stable polytypes of trilayer: Bernal (ABA) and rhomboedreal (ABC) staking. Their electronic properties strongly depend on the charge transfer from the substrate. We show that the LDOS of ABC stacking shows an additional peak located above the Dirac point in comparison with the LDOS of ABA stacking. The observed LDOS features, reflecting the underlying symmetry of the two polytypes, were reproduced by explicit calculations within density functional theory (DFT) including the charge transfer from the substrate. These findings demonstrate the pronounced effect of stacking order and charge transfer on the electronic structure of trilayer or few layer graphene. Our approach represents a significant step toward understand the electronic properties of graphene layer under electrical field.

  12. Phytochemical, spectroscopic and density functional theory study of Diospyrin, and non-bonding interactions of Diospyrin with atmospheric gases

    NASA Astrophysics Data System (ADS)

    Fazl-i-Sattar; Ullah, Zakir; Ata-ur-Rahman; Rauf, Abdur; Tariq, Muhammad; Tahir, Asif Ali; Ayub, Khurshid; Ullah, Habib

    2015-04-01

    Density functional theory (DFT) and phytochemical study of a natural product, Diospyrin (DO) have been carried out. A suitable level of theory was developed, based on correlating the experimental and theoretical data. Hybrid DFT method at B3LYP/6-31G (d,p) level of theory is employed for obtaining the electronic, spectroscopic, inter-molecular interaction and thermodynamic properties of DO. The exact structure of DO is confirmed from the nice validation of the theory and experiment. Non-covalent interactions of DO with different atmospheric gases such as NH3, CO2, CO, and H2O were studied to find out its electroactive nature. The experimental and predicted geometrical parameters, IR and UV-vis spectra (B3LYP/6-31+G (d,p) level of theory) show excellent correlation. Inter-molecular non-bonding interaction of DO with atmospheric gases is investigated through geometrical parameters, electronic properties, charge analysis, and thermodynamic parameters. Electronic properties include, ionization potential (I.P.), electron affinities (E.A.), electrostatic potential (ESP), density of states (DOS), HOMO, LUMO, and band gap. All these characterizations have corroborated each other and confirmed the presence of non-covalent nature in DO with the mentioned gases.

  13. Double-atomic layer of Tl on Si(111): Atomic arrangement and electronic properties

    NASA Astrophysics Data System (ADS)

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

    2018-02-01

    Metastable double-atomic layer of Tl on Si(111) has recently been found to display interesting electric properties, namely superconductivity below 0.96 K and magnetic-field-induced transition into an insulating phase intermediated by a quantum metal state. In the present work, using a set of experimental techniques, including low-energy electron diffraction, scanning tunneling microscopy, angle-resolved photoelectron spectroscopy, in a combination with density-functional-theory calculations, we have characterized atomic and electronic properties of the Tl double layer on Si(111). The double Tl layer has been concluded to contain ∼ 2.4 monolayer of Tl. A top Tl layer has a '1 × 1' basic structure and displays 6 × 6 moiré pattern which originates from various residence sites of Tl atoms. Upon cooling below ∼ 140 K, the 6 × 6 moiré pattern changes to that having a 6√{ 3} × 6√{ 3} periodicity. However, the experimentally determined electron band dispersions show a 1 × 1 periodicity. The calculated band structure unfolded into the 1 × 1 surface Brillouin zone reproduces well the main features of the photoelectron spectra.

  14. A first principles study of the electronic structure, elastic and thermal properties of UB2

    NASA Astrophysics Data System (ADS)

    Jossou, Ericmoore; Malakkal, Linu; Szpunar, Barbara; Oladimeji, Dotun; Szpunar, Jerzy A.

    2017-07-01

    Uranium diboride (UB2) has been widely deployed for refractory use and is a proposed material for Accident Tolerant Fuel (ATF) due to its high thermal conductivity. However, the applicability of UB2 towards high temperature usage in a nuclear reactor requires the need to investigate the thermomechanical properties, and recent studies have failed in highlighting applicable properties. In this work, we present an in-depth theoretical outlook of the structural and thermophysical properties of UB2, including but not limited to elastic, electronic and thermal transport properties. These calculations were performed within the framework of Density Functional Theory (DFT) + U approach, using Quantum ESPRESSO (QE) code considering the addition of Coulomb correlations on the uranium atom. The phonon spectra and elastic constant analysis show the dynamic and mechanical stability of UB2 structure respectively. The electronic structure of UB2 was investigated using full potential linear augmented plane waves plus local orbitals method (FP-LAPW+lo) as implemented in WIEN2k code. The absence of a band gap in the total and partial density of states confirms the metallic nature while the valence electron density plot reveals the presence of covalent bond between adjacent B-B atoms. We predicted the lattice thermal conductivity (kL) by solving Boltzmann Transport Equation (BTE) using ShengBTE. The second order harmonic and third-order anharmonic interatomic force constants required as input to ShengBTE was calculated using the Density-functional perturbation theory (DFPT). However, we predicted the electronic thermal conductivity (kel) using Wiedemann-Franz law as implemented in Boltztrap code. We also show that the sound velocity along 'a' and 'c' axes exhibit high anisotropy, which accounts for the anisotropic thermal conductivity of UB2.

  15. Instantaneous polarization statistic property of EM waves incident on time-varying reentry plasma

    NASA Astrophysics Data System (ADS)

    Bai, Bowen; Liu, Yanming; Li, Xiaoping; Yao, Bo; Shi, Lei

    2018-06-01

    An analytical method is proposed in this paper to study the effect of time-varying reentry plasma sheath on the instantaneous polarization statistic property of electromagnetic (EM) waves. Based on the disturbance property of the hypersonic fluid, the spatial-temporal model of the time-varying reentry plasma sheath is established. An analytical technique referred to as transmission line analogy is developed to calculate the instantaneous transmission coefficient of EM wave propagation in time-varying plasma. Then, the instantaneous polarization statistic theory of EM wave propagation in the time-varying plasma sheath is developed. Taking the S-band telemetry right hand circularly polarized wave as an example, effects of incident angle and plasma parameters, including the electron density and the collision frequency on the EM wave's polarization statistic property are studied systematically. Statistical results indicate that the lower the collision frequency and the larger the electron density and incident angle is, the worse the deterioration of the polarization property is. Meanwhile, in conditions of critical parameters of certain electron density, collision frequency, and incident angle, the transmitted waves have both the right and left hand polarization mode, and the polarization mode will reverse. The calculation results could provide useful information for adaptive polarization receiving of the spacecraft's reentry communication.

  16. Definition and effect of chemical properties of surfaces in friction, wear, and lubrication

    NASA Technical Reports Server (NTRS)

    Buckley, D. H.

    1978-01-01

    Chemical properties relative to their role in adhesion, friction, wear and lubrication discussed in this paper will include: (1) adsorption, both physical and chemical; (2) orientation of the solid as well as the lubricant; (3) surface energy; (4) surface segregation; (5) surface versus bulk metallurgical effects; (6) electronic nature of the surface; and (7) bonding mechanisms.

  17. Hadron Spectra, Decays and Scattering Properties Within Basis Light Front Quantization

    NASA Astrophysics Data System (ADS)

    Vary, James P.; Adhikari, Lekha; Chen, Guangyao; Jia, Shaoyang; Li, Meijian; Li, Yang; Maris, Pieter; Qian, Wenyang; Spence, John R.; Tang, Shuo; Tuchin, Kirill; Yu, Anji; Zhao, Xingbo

    2018-07-01

    We survey recent progress in calculating properties of the electron and hadrons within the basis light front quantization (BLFQ) approach. We include applications to electromagnetic and strong scattering processes in relativistic heavy ion collisions. We present an initial investigation into the glueball states by applying BLFQ with multigluon sectors, introducing future research possibilities on multi-quark and multi-gluon systems.

  18. Method and Apparatus for Precisely Applying Large Planar Equi-Biaxial Strains to a Circular Membrane

    DTIC Science & Technology

    2013-04-01

    potential future Army applications. Electronic properties, such as dielectric strength , capacitance, resistance, and inductance, vary significantly and... dielectric strength and resistance are primarily determined by inherent bulk material properties, including microstructure, while shifts in inductance...less and a nominal thickness up to ~1 mm. 15. SUBJECT TERMS large planar equi-biaxial strain, membrane, dielectric elastomers, electromechanical

  19. INTRA-UNDULATOR MEASUREMENTS AT VISA FEL.

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

    MUROKH,A.; FRIGOLA,P.; ET AL

    2000-08-13

    We describe a diagnostics system developed, to measure exponential gain properties and the electron beam dynamics inside the strong focusing 4-m long undulator for the VISA (Visible to Infrared SASE Amplifier) FEL. The technical challenges included working inside the small undulator gap, optimizing the electron beam diagnostics in the high background environment of the spontaneous undulator radiation, multiplexing and transporting the photon beam. Initial results are discussed.

  20. Intra-undulator measurements at VISA FEL

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

    Murokh, A; Frigola, P; Pellegrini, C

    2000-08-10

    We describe a diagnostics system developed, to measure exponential gain properties and the electron beam dynamics inside the strong focusing 4-m long undulator for the VISA (Visible to Infrared SASE Amplifier) FEL. The technical challenges included working inside the small undulator gap, optimizing the electron beam diagnostics in the high background environment of the spontaneous undulator radiation, multiplexing and transporting the photon beam. Initial results are discussed.

  1. Effects of radial envelope modulations on the collisionless trapped-electron mode in tokamak plasmas

    NASA Astrophysics Data System (ADS)

    Chen, Hao-Tian; Chen, Liu

    2018-05-01

    Adopting the ballooning-mode representation and including the effects of radial envelope modulations, we have derived the corresponding linear eigenmode equation for the collisionless trapped-electron mode in tokamak plasmas. Numerical solutions of the eigenmode equation indicate that finite radial envelope modulations can affect the linear stability properties both quantitatively and qualitatively via the significant modifications in the corresponding eigenmode structures.

  2. 26 CFR 301.6323(f)-1 - Place for filing notice; form.

    Code of Federal Regulations, 2011 CFR

    2011-04-01

    ... § 301.6323(a)-1 is filed permits a notice of Federal tax lien to be filed by the use of an electronic or magnetic medium, the term “Form 668” includes a Form 668 filed by the use of any electronic or magnetic... notices of lien affecting personal property are to be filed with the clerk of the circuit court in the...

  3. 26 CFR 301.6323(f)-1 - Place for filing notice; form.

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ... § 301.6323(a)-1 is filed permits a notice of Federal tax lien to be filed by the use of an electronic or magnetic medium, the term “Form 668” includes a Form 668 filed by the use of any electronic or magnetic... notices of lien affecting personal property are to be filed with the clerk of the circuit court in the...

  4. Optical and electronic properties of doped p -type CuI: Explanation of transparent conductivity from first principles

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

    Li, Yuwei; Sun, Jifeng; Singh, David J.

    In this paper, we report the properties of the reported transparent conductor CuI, including the effect of heavy p-type doping. The results, based on first-principles calculations, include an analysis of the electronic structure and calculations of optical and dielectric properties. We find that the origin of the favorable transparent conducting behavior lies in the absence in the visible of strong interband transitions between deeper valence bands and states at the valence-band maximum that become empty with p-type doping. Instead, strong interband transitions to the valence-band maximum are concentrated in the infrared with energies below 1.3 eV. This is contrast tomore » the valence bands of many wide-band-gapmaterials. Turning to the mobility,we find that the states at the valence-band maximum are relatively dispersive. This originates from their antibonding Cu d–I p character. We find a modest enhancement of the Born effective charges relative to nominal values, leading to a dielectric constant ε(0) = 6.3. This is sufficiently large to reduce ionized impurity scattering, leading to the expectation that the properties of CuI can still be significantly improved through sample quality.« less

  5. Dielectric Characterization of Mylar and The Effects of Doping Processes.

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

    Belcher, Cami Beth

    2016-11-01

    Mylar® polymer is a bi-axially oriented polyethylene terephthalate (PET) polymer film used widely as a dielectric, specifically in capacitors. The dielectric characteristics of Mylar have been well studied and documented over the years; however, many of the mechanisms responsible for dielectric breakdown and failure are not understood for modified versions of the material. Previous studies on Mylar confirm that factors such as temperature, humidity, and voltage ramp rates can also have a significant effect on the dielectric properties and measurement of the dielectric properties. This study seeks to determine how dielectric properties, including permittivity, dielectric loss, and breakdown strength, aremore » affected by doping of the polymer. To do this, two types of Mylar films, virgin film and film doped with a small-molecule electron-acceptor, are tested. Both types of materials are tested under a variety of environmental and experimental conditions, including testing at elevated temperatures, varying relative humidity, and varying ramp rates in dielectric breakdown testing. Analysis of permittivity, dielectric loss, and breakdown strength will be presented comparing virgin and doped Mylar to gain insight into the effects of doping with electron-acceptor molecules on dielectric properties under these varying environmental and test conditions.« less

  6. Optical and electronic properties of doped p -type CuI: Explanation of transparent conductivity from first principles

    DOE PAGES

    Li, Yuwei; Sun, Jifeng; Singh, David J.

    2018-03-26

    In this paper, we report the properties of the reported transparent conductor CuI, including the effect of heavy p-type doping. The results, based on first-principles calculations, include an analysis of the electronic structure and calculations of optical and dielectric properties. We find that the origin of the favorable transparent conducting behavior lies in the absence in the visible of strong interband transitions between deeper valence bands and states at the valence-band maximum that become empty with p-type doping. Instead, strong interband transitions to the valence-band maximum are concentrated in the infrared with energies below 1.3 eV. This is contrast tomore » the valence bands of many wide-band-gapmaterials. Turning to the mobility,we find that the states at the valence-band maximum are relatively dispersive. This originates from their antibonding Cu d–I p character. We find a modest enhancement of the Born effective charges relative to nominal values, leading to a dielectric constant ε(0) = 6.3. This is sufficiently large to reduce ionized impurity scattering, leading to the expectation that the properties of CuI can still be significantly improved through sample quality.« less

  7. Preparation and properties of polytetrafluoroethylene impregnated with rhenium oxides

    NASA Technical Reports Server (NTRS)

    Leibecki, H. F.; Easter, R. W.

    1973-01-01

    The results of tests carried out to determine the properties of polytetrafluorethylene (PTFE) impregnated with rhenium oxides are presented. The tests included measurement of physical properties of the impregnated material and investigation of the effects of preparation process variables. Based on the latter tests a mechanism to describe the permeation process is postulated which identifies the rate controlling step to be diffusion of ReF6 molecules into the solid during the initial ReF6 soak. Physical property tests indicated that the electronic conductance is increased by many orders of magnitude while the desirable properties of the PTFE remain virtually unchanged.

  8. Adaptive oxide electronics: A review

    NASA Astrophysics Data System (ADS)

    Ha, Sieu D.; Ramanathan, Shriram

    2011-10-01

    Novel information processing techniques are being actively explored to overcome fundamental limitations associated with CMOS scaling. A new paradigm of adaptive electronic devices is emerging that may reshape the frontiers of electronics and enable new modalities. Creating systems that can learn and adapt to various inputs has generally been a complex algorithm problem in information science, albeit with wide-ranging and powerful applications from medical diagnosis to control systems. Recent work in oxide electronics suggests that it may be plausible to implement such systems at the device level, thereby drastically increasing computational density and power efficiency and expanding the potential for electronics beyond Boolean computation. Intriguing possibilities of adaptive electronics include fabrication of devices that mimic human brain functionality: the strengthening and weakening of synapses emulated by electrically, magnetically, thermally, or optically tunable properties of materials.In this review, we detail materials and device physics studies on functional metal oxides that may be utilized for adaptive electronics. It has been shown that properties, such as resistivity, polarization, and magnetization, of many oxides can be modified electrically in a non-volatile manner, suggesting that these materials respond to electrical stimulus similarly as a neural synapse. We discuss what device characteristics will likely be relevant for integration into adaptive platforms and then survey a variety of oxides with respect to these properties, such as, but not limited to, TaOx, SrTiO3, and Bi4-xLaxTi3O12. The physical mechanisms in each case are detailed and analyzed within the framework of adaptive electronics. We then review theoretically formulated and current experimentally realized adaptive devices with functional oxides, such as self-programmable logic and neuromorphic circuits. Finally, we speculate on what advances in materials physics and engineering may be needed to realize the full potential of adaptive oxide electronics.

  9. Implications of orbital hybridization on the electronic properties of doped quantum dots: the case of Cu:CdSe

    NASA Astrophysics Data System (ADS)

    Wright, Joshua T.; Forsythe, Kyle; Hutchins, Jamie; Meulenberg, Robert W.

    2016-04-01

    This paper investigates how chemical dopants affect the electronic properties of CdSe quantum dots (QDs) and why a model that incorporates the concepts of orbital hybridization must be used to understand these properties. Extended X-ray absorption fine structure spectroscopy measurements show that copper dopants in CdSe QDs occur primarily through a statistical doping mechanism. Ultraviolet photoemission spectroscopy (UPS) experiments provide a detailed insight on the valence band (VB) structure of doped and undoped QDs. Using UPS measurements, we are able to observe photoemission from the Cu d-levels above VB maximum of the QDs which allows a complete picture of the energy band landscape of these materials. This information provides insights into many of the physical properties of doped QDs, including the highly debated near-infrared photoluminescence in Cu doped CdSe QDs. We show that all our results point to a common theme of orbital hybridization in Cu doped CdSe QDs which leads to optically and electronically active states below the conduction band minimum. Our model is supported from current-voltage measurements of doped and undoped materials, which exhibit Schottky to Ohmic behavior with Cu doping, suggestive of a tuning of the lowest energy states near the Fermi level.This paper investigates how chemical dopants affect the electronic properties of CdSe quantum dots (QDs) and why a model that incorporates the concepts of orbital hybridization must be used to understand these properties. Extended X-ray absorption fine structure spectroscopy measurements show that copper dopants in CdSe QDs occur primarily through a statistical doping mechanism. Ultraviolet photoemission spectroscopy (UPS) experiments provide a detailed insight on the valence band (VB) structure of doped and undoped QDs. Using UPS measurements, we are able to observe photoemission from the Cu d-levels above VB maximum of the QDs which allows a complete picture of the energy band landscape of these materials. This information provides insights into many of the physical properties of doped QDs, including the highly debated near-infrared photoluminescence in Cu doped CdSe QDs. We show that all our results point to a common theme of orbital hybridization in Cu doped CdSe QDs which leads to optically and electronically active states below the conduction band minimum. Our model is supported from current-voltage measurements of doped and undoped materials, which exhibit Schottky to Ohmic behavior with Cu doping, suggestive of a tuning of the lowest energy states near the Fermi level. Electronic supplementary information (ESI) available: Thermogravimetric analysis and X-ray photoelectron spectroscopy of QD films. See DOI: 10.1039/C6NR00494F

  10. Ballistic thermoelectric properties of nitrogenated holey graphene nanostructures

    NASA Astrophysics Data System (ADS)

    Cao, Wei; Xiao, Huaping; Ouyang, Tao; Zhong, Jianxin

    2017-11-01

    In this study, we theoretically investigate the ballistic thermoelectric performance of a new two-dimensional material, nitrogenated holey graphene (NHG), using nonequilibrium Green's function method. The calculations show that compared to graphene, such novel single atomic layer structure exhibits better thermoelectric performance. At room temperature, the stable hole (electron) thermoelectric figure of merit ( Z T ) could approach 0.75 (0.2) and 0.6 (0.2) for zigzag-edged (Z-NHGNRs) and armchair-edged NHGNRs (A-NHGNRs), respectively. To achieve better thermoelectric performance, the effect of geometric engineering (chevron-type nanoribbons and rhomboid quantum dot) on the electronic and phononic transport properties of Z-NHGNRs is further discussed. The results indicate that structure modulation is indeed a viable approach to enhance the thermoelectric properties (the figure of merit could exceed 1.5 and 1.3 for the chevron-type and rhomboid quantum dot system, respectively). On analyzing the transport properties, such improvement on the figure of merit is mainly attributed to the increased Seebeck coefficient and reduced thermal conductance (including both electronic and phononic contributions). Our findings presented in this paper qualify NHG as a promising thermoelectric material and provide theoretical guidance for fabricating the outstanding thermoelectric devices.

  11. Electronic, ductile, phase transition and mechanical properties of Lu-monopnictides under high pressures.

    PubMed

    Gupta, Dinesh C; Bhat, Idris Hamid

    2013-12-01

    The structural, elastic and electronic properties of lutatium-pnictides (LuN, LuP, LuAs, LuSb, and LuBi) were analyzed by using full-potential linearized augmented plane wave within generalized gradient approximation in the stable rock-salt structure (B1 phase) with space group Fm-3m and high-pressure CsCl structure (B2 phase) with space group Pm-3m. Hubbard-U and spin-orbit coupling were included to predict correctly the semiconducting band gap of LuN. Under compression, these materials undergo first-order structural transitions from B1 to B2 phases at 241, 98, 56.82, 25.2 and 32.3 GPa, respectively. The computed elastic properties show that LuBi is ductile by nature. The electronic structure calculations show that LuN is semiconductor at ambient conditions with an indirect band gap of 1.55 eV while other Lu-pnictides are metallic. It was observed that LuN shows metallization at high pressures. The structural properties, viz, equilibrium lattice constant, bulk modulus and its pressure derivative, transition pressure, equation of state, volume collapse, band gap and elastic moduli, show good agreement with available data.

  12. Protecting the properties of monolayer MoS 2 on silicon based substrates with an atomically thin buffer

    DOE PAGES

    Man, Michael K. L.; Deckoff-Jones, Skylar; Winchester, Andrew; ...

    2016-02-12

    Semiconducting 2D materials, like transition metal dichalcogenides (TMDs), have gained much attention for their potential in opto-electronic devices, valleytronic schemes, and semi-conducting to metallic phase engineering. However, like graphene and other atomically thin materials, they lose key properties when placed on a substrate like silicon, including quenching of photoluminescence, distorted crystalline structure, and rough surface morphology. The ability to protect these properties of monolayer TMDs, such as molybdenum disulfide (MoS 2), on standard Si-based substrates, will enable their use in opto-electronic devices and scientific investigations. Here we show that an atomically thin buffer layer of hexagonal-boron nitride (hBN) protects themore » range of key opto-electronic, structural, and morphological properties of monolayer MoS 2 on Si-based substrates. The hBN buffer restores sharp diffraction patterns, improves monolayer flatness by nearly two-orders of magnitude, and causes over an order of magnitude enhancement in photoluminescence, compared to bare Si and SiO 2 substrates. Lastly, our demonstration provides a way of integrating MoS 2 and other 2D monolayers onto standard Si-substrates, thus furthering their technological applications and scientific investigations.« less

  13. Electrical properties of graphene tunnel junctions with high-κ metal-oxide barriers

    NASA Astrophysics Data System (ADS)

    Feng, Ying; Trainer, Daniel J.; Chen, Ke

    2017-04-01

    An insulating barrier is one of the key components in electronic devices that makes use of quantum tunneling principles. Many metal-oxides have been used as a good barrier material in a tunnel junction for their large band gap, stable chemical properties and superb properties for forming a thin and pin-hole-free insulating layer. The reduced dimensions of transistors have led to the need for alternative, high dielectric constant (high-κ) oxides to replace conventional silicon-based dielectrics to reduce the leaking current induced by electron tunneling. On the other hand, a tunnel junction with one or both electrodes made of graphene may lead to novel applications due to the massless Dirac fermions from the graphene. Here we have fabricated sandwich-type graphene tunnel junctions with high-κ metal-oxides as barriers, including Al2O3, HfO2, ZrO2, and TiO2. Tunneling properties are investigated by observing the temperature and time dependences of the tunneling spectra. Our results show the potential for applications of high-κ oxides in graphene tunnel junctions and bringing new opportunities for memory and logic electronic devices.

  14. Structurally Driven Enhancement of Resonant Tunneling and Nanomechanical Properties in Diamond-like Carbon Superlattices.

    PubMed

    Dwivedi, Neeraj; McIntosh, Ross; Dhand, Chetna; Kumar, Sushil; Malik, Hitendra K; Bhattacharyya, Somnath

    2015-09-23

    We report nitrogen-induced enhanced electron tunnel transport and improved nanomechanical properties in band gap-modulated nitrogen doped DLC (N-DLC) quantum superlattice (QSL) structures. The electrical characteristics of such superlattice devices revealed negative differential resistance (NDR) behavior. The interpretation of these measurements is supported by 1D tight binding calculations of disordered superlattice structures (chains), which include bond alternation in sp(3)-hybridized regions. Tandem theoretical and experimental analysis shows improved tunnel transport, which can be ascribed to nitrogen-driven structural modification of the N-DLC QSL structures, especially the increased sp(2) clustering that provides additional conduction paths throughout the network. The introduction of nitrogen also improved the nanomechanical properties, resulting in enhanced elastic recovery, hardness, and elastic modulus, which is unusual but is most likely due to the onset of cross-linking of the network. Moreover, the materials' stress of N-DLC QSL structures was reduced with the nitrogen doping. In general, the combination of enhanced electron tunnel transport and nanomechanical properties in N-DLC QSL structures/devices can open a platform for the development of a new class of cost-effective and mechanically robust advanced electronic devices for a wide range of applications.

  15. Fluorinated arene, imide and unsaturated pyrrolidinone based donor acceptor conjugated polymers: Synthesis, structure-property and device studies

    NASA Astrophysics Data System (ADS)

    Liyanage, Arawwawala Don Thilanga

    After the discovery of doped polyacetylene, organic semiconductor materials are widely studied as high impending active components in consumer electronics. They have received substantial consideration due to their potential for structural tailoring, low cost, large area and mechanically flexible alternatives to common inorganic semiconductors. To acquire maximum use of these materials, it is essential to get a strong idea about their chemical and physical nature. Material chemist has an enormous role to play in this novel area, including development of efficient synthetic methodologies and control the molecular self-assembly and (opto)-electronic properties. The body of this thesis mainly focuses on the substituent effects: how different substituents affect the (opto)-electronic properties of the donor-acceptor (D-A) conjugated polymers. The main priority goes to understand, how different alkyl substituent effect to the polymer solubility, crystallinity, thermal properties (e.g.: glass transition temperature) and morphological order. Three classes of D-A systems were extensively studied in this work. The second chapter mainly focuses on the synthesis and structure-property study of fluorinated arene (TFB) base polymers. Here we used commercially available 1,4-dibromo-2,3,5,6-tetrafluorobenzene (TFB) as the acceptor material and prepare several polymers using 3,3'-dialkyl(3,3'-R2T2) or 3,3'-dialkoxy bithiophene (3,3'-RO2T2) units as electron donors. A detail study was done using 3,3'-bithiophene donor units incorporating branched alkoxy-functionalities by systematic variation of branching position and chain length. The study allowed disentangling the branching effects on (i) aggregation tendency, intermolecular arrangement, (iii) solid state optical energy gaps, and (iv) electronic properties in an overall consistent picture, which might guide future polymer synthesis towards optimized materials for opto-electronic applications. The third chapter mainly focused on the structure-property study of imide functionalized D-A polymers. Here we used thiophene-imide (TPD) as the acceptor moiety and prepare several D-A polymers by varying the donor units. When selecting the donor units, more priority goes to the fused ring systems. One main reason to use imide functionality is due to the, open position of the imide nitrogen, which provides an attaching position to alkyl substituent. Through this we can easily manipulate solubility and solid state packing arrangement. Also these imide acceptors have low-lying LUMOs due to their electron deficient nature and this will allow tuning the optical energy gap by careful choice of donor materials with different electron donating ability. The fourth chapter mainly contribute to the synthesis and structure property study of a completely novel electron acceptor moiety consist of a unsaturated pyrrolidinone unit known as Pechmann dye (PD) core. Pechmann dyes are closely related to the Indigo family. This can refer as 3-butenolide dimer connected via an alkene bridge, containing a benzene ring at the 5 and 5' positions of the lactone rings. We have prepared several D-A polymers using this PD system with benzodithiophene (BDT) as the donor unit. Different to common D-A polymers the HOMO and LUMO of the PD acceptor moiety are energetically located within the gap of the BDT, so that the electronic and optical properties (HOMO-LUMO transition) are dictated by the PD properties. The promising electronic properties, band gaps, high absorption coefficients and broad absorption suggest this new D-A polymers as an interesting donor material for organic solar cell (OSC) applications. KEY WORDS: Organic semiconductor materials, Self assembly, (opto)-electronic properties, Donor-Acceptor conjugated polymers, Fluorinated arene, 3,3'-bithiophene donors, Thiophene-imide (TPD), Pechmann dye, benzodithiophene, organic solar cell.

  16. Towards a comprehensive model for the electronic and vibrational structure of the Creutz-Taube ion.

    PubMed

    Reimers, Jeffrey R; Wallace, Brett B; Hush, Noel S

    2008-01-13

    Since the synthesis of the Creutz-Taube ion, the nature of its charge localization has been of immense scientific interest, this molecule providing a model system for the understanding of the operation of biological photosynthetic and electron-transfer processes. However, recent work has shown that its nature remains an open question. Many systems of this type, including photosynthetic reaction centres, are of current research interest, and thereby the Creutz-Taube ion provides an important chemical paradigm: the key point of interest is the details of how such molecules behave. We lay the groundwork for the construction of a comprehensive model for its chemical and spectroscopic properties. Advances are described in some of the required areas including: simulation of electronic absorption spectra; quantitative depiction of the large interaction of the ion's electronic description with solvent motions; and the physics of Ru-NH3 spectator-mode vibrations. We show that details of the solvent electron-phonon coupling are critical in the interpretation of the spectator-mode vibrations, as these strongly mix with solvent motions when 0.75<2J/lambda<1. In this regime, a double-well potential exists which does not support localized zero-point vibration, and many observed properties of the Creutz-Taube ion are shown to be consistent with the hypothesis that the ion has this character.

  17. Phonon-assisted optical absorption in BaSnO 3 from first principles

    NASA Astrophysics Data System (ADS)

    Monserrat, Bartomeu; Dreyer, Cyrus E.; Rabe, Karin M.

    2018-03-01

    The perovskite BaSnO3 provides a promising platform for the realization of an earth-abundant n -type transparent conductor. Its optical properties are dominated by a dispersive conduction band of Sn 5 s states and by a flatter valence band of O 2 p states, with an overall indirect gap of about 2.9 eV . Using first-principles methods, we study the optical properties of BaSnO3 and show that both electron-phonon interactions and exact exchange, included using a hybrid functional, are necessary to obtain a qualitatively correct description of optical absorption in this material. In particular, the electron-phonon interaction drives phonon-assisted optical absorption across the minimum indirect gap and therefore determines the absorption onset, and it also leads to the temperature dependence of the absorption spectrum. Electronic correlations beyond semilocal density functional theory are key to determine the dynamical stability of the cubic perovskite structure, as well as the correct energies of the conduction bands that dominate absorption. Our work demonstrates that phonon-mediated absorption processes should be included in the design of novel transparent conductor materials.

  18. Netiquettes for Networkers.

    ERIC Educational Resources Information Center

    McMurdo, George

    1995-01-01

    Presents 20 networking etiquette guidelines taken from electronic and print sources. Highlights include focusing on one subject, condensing messages, editing quotes, spelling and grammar, typography, mistakes, acronyms, humor, researching discussion groups, intellectual property and copyright, manners, ethics, and damage. (AEF)

  19. ENVIRONMENTALLY FRIENDLY LEATHER TANNING USING ENZYMES

    EPA Science Inventory

    The effectiveness of the leather tanning will be evaluated by measuring shrinkage temperature, and analyzing leather structure using Scan Electron Microscope (SEM). The team will also measure leather physical/mechanical properties, including softness, tensile strength, elon...

  20. Modified Monte Carlo method for study of electron transport in degenerate electron gas in the presence of electron-electron interactions, application to graphene

    NASA Astrophysics Data System (ADS)

    Borowik, Piotr; Thobel, Jean-Luc; Adamowicz, Leszek

    2017-07-01

    Standard computational methods used to take account of the Pauli Exclusion Principle into Monte Carlo (MC) simulations of electron transport in semiconductors may give unphysical results in low field regime, where obtained electron distribution function takes values exceeding unity. Modified algorithms were already proposed and allow to correctly account for electron scattering on phonons or impurities. Present paper extends this approach and proposes improved simulation scheme allowing including Pauli exclusion principle for electron-electron (e-e) scattering into MC simulations. Simulations with significantly reduced computational cost recreate correct values of the electron distribution function. Proposed algorithm is applied to study transport properties of degenerate electrons in graphene with e-e interactions. This required adapting the treatment of e-e scattering in the case of linear band dispersion relation. Hence, this part of the simulation algorithm is described in details.

  1. Direct extraction of electron parameters from magnetoconductance analysis in mesoscopic ring array structures

    NASA Astrophysics Data System (ADS)

    Sawada, A.; Faniel, S.; Mineshige, S.; Kawabata, S.; Saito, K.; Kobayashi, K.; Sekine, Y.; Sugiyama, H.; Koga, T.

    2018-05-01

    We report an approach for examining electron properties using information about the shape and size of a nanostructure as a measurement reference. This approach quantifies the spin precession angles per unit length directly by considering the time-reversal interferences on chaotic return trajectories within mesoscopic ring arrays (MRAs). Experimentally, we fabricated MRAs using nanolithography in InGaAs quantum wells which had a gate-controllable spin-orbit interaction (SOI). As a result, we observed an Onsager symmetry related to relativistic magnetic fields, which provided us with indispensable information for the semiclassical billiard ball simulation. Our simulations, developed based on the real-space formalism of the weak localization/antilocalization effect including the degree of freedom for electronic spin, reproduced the experimental magnetoconductivity (MC) curves with high fidelity. The values of five distinct electron parameters (Fermi wavelength, spin precession angles per unit length for two different SOIs, impurity scattering length, and phase coherence length) were thereby extracted from a single MC curve. The methodology developed here is applicable to wide ranges of nanomaterials and devices, providing a diagnostic tool for exotic properties of two-dimensional electron systems.

  2. Comparative study of nonideal beam effects in high gain harmonic generation and self-seeded free electron lasers

    NASA Astrophysics Data System (ADS)

    Marinelli, Agostino; Pellegrini, Claudio; Giannessi, Luca; Reiche, Sven

    2010-07-01

    In this paper we investigate and compare the properties of two narrow-bandwidth free-electron laser (FEL) schemes, one using self-seeding and the other high gain harmonic generation (HGHG). The two systems have been thoroughly studied analytically and numerically in the past. The aim of this work is to compare their performances when the FEL is driven by an electron beam with nonideal properties, thus including effects such as shot-to-shot energy fluctuations and nonlinear energy chirp. In both cases nonlinearities produce a bandwidth larger than the Fourier transform limited value. However, our analysis indicates that, for approximately the same output power levels, the self-seeding scheme is less affected than the HGHG scheme by quadratic energy chirps in the electron beam longitudinal phase space. This is confirmed by a specific numerical example corresponding to SPARX parameters where the electron beam was optimized to minimize the FEL gain length. The work has been carried out with the aid of the time dependent FEL codes GENESIS 1.3 (3D) and PERSEO (1D).

  3. An XUV/VUV free-electron laser oscillator

    NASA Astrophysics Data System (ADS)

    Goldstein, J. C.; Newnam, B. E.; Cooper, R. K.; Comly, J. C., Jr.

    Problems regarding the extension of free-electron laser technology from the visible and near infrared region, where such devices are currently operating, to the ultraviolet have recently been extensively discussed. It was found that significant technical problems must be overcome before free-electron lasers (FELs) can be operated in the VUV (100-200 nm) and the XUV (50-100). However, the present lack of other intense and tunable sources of coherent radiation at these wavelengths together with the intrinsic properties of FELs make the development of such devices potentially very rewarding. The properties of FELs include continuous tunability in wavelength and output in the form of a train of picosecond pulses. An investigation is conducted regarding the feasibility of an operation of a FEL in the XUV/VUV regions, taking into account a theoretical model. It is found that modest improvements in electron beam and optical mirror technologies will make the design of a FEL for operation in the 50-200-nm range of optical wavelength possible.

  4. On the properties of synchrotron-like X-ray emission from laser wakefield accelerated electron beams

    NASA Astrophysics Data System (ADS)

    McGuffey, C.; Schumaker, W.; Matsuoka, T.; Chvykov, V.; Dollar, F.; Kalintchenko, G.; Kneip, S.; Najmudin, Z.; Mangles, S. P. D.; Vargas, M.; Yanovsky, V.; Maksimchuk, A.; Thomas, A. G. R.; Krushelnick, K.

    2018-04-01

    The electric and magnetic fields responsible for electron acceleration in a Laser Wakefield Accelerator (LWFA) also cause electrons to radiate x-ray photons. Such x-ray pulses have several desirable properties including short duration and being well collimated with tunable high energy. We measure the scaling of this x-ray source experimentally up to laser powers greater than 100 TW. An increase in laser power allows electron trapping at a lower density as well as with an increased trapped charge. These effects resulted in an x-ray fluence that was measured to increase non-linearly with laser power. The fluence of x-rays was also compared with that produced from K-α emission resulting from a solid target interaction for the same energy laser pulse. The flux was shown to be comparable, but the LWFA x-rays had a significantly smaller source size. This indicates that such a source may be useful as a backlighter for probing high energy density plasmas with ultrafast temporal resolution.

  5. Fabrication and In Situ Transmission Electron Microscope Characterization of Free-Standing Graphene Nanoribbon Devices.

    PubMed

    Wang, Qing; Kitaura, Ryo; Suzuki, Shoji; Miyauchi, Yuhei; Matsuda, Kazunari; Yamamoto, Yuta; Arai, Shigeo; Shinohara, Hisanori

    2016-01-26

    Edge-dependent electronic properties of graphene nanoribbons (GNRs) have attracted intense interests. To fully understand the electronic properties of GNRs, the combination of precise structural characterization and electronic property measurement is essential. For this purpose, two experimental techniques using free-standing GNR devices have been developed, which leads to the simultaneous characterization of electronic properties and structures of GNRs. Free-standing graphene has been sculpted by a focused electron beam in transmission electron microscope (TEM) and then purified and narrowed by Joule heating down to several nanometer width. Structure-dependent electronic properties are observed in TEM, and significant increase in sheet resistance and semiconducting behavior become more salient as the width of GNR decreases. The narrowest GNR width we obtained with the present method is about 1.6 nm with a large transport gap of 400 meV.

  6. An Overview of Wide Bandgap Silicon Carbide Sensors and Electronics Development at NASA Glenn Research Center

    NASA Technical Reports Server (NTRS)

    Hunter, Gary W.; Neudeck, Philip G.; Beheim, Glenn M.; Okojie, Robert S.; Chen, Liangyu; Spry, D.; Trunek, A.

    2007-01-01

    A brief overview is presented of the sensors and electronics development work ongoing at NASA Glenn Research Center which is intended to meet the needs of future aerospace applications. Three major technology areas are discussed: 1) high temperature SiC electronics, 2) SiC gas sensor technology development, and 3) packaging of harsh environment devices. Highlights of this work include world-record operation of SiC electronic devices including 500?C JFET transistor operation with excellent properties, atomically flat SiC gas sensors integrated with an on-chip temperature detector/heater, and operation of a packaged AC amplifier. A description of the state-of-the-art is given for each topic. It is concluded that significant progress has been made and that given recent advancements the development of high temperature smart sensors is envisioned.

  7. Charge-transport anisotropy in black phosphorus: critical dependence on the number of layers.

    PubMed

    Banerjee, Swastika; Pati, Swapan K

    2016-06-28

    Phosphorene is a promising candidate for modern electronics because of the anisotropy associated with high electron-hole mobility. Additionally, superior mechanical flexibility allows the strain-engineering of various properties including the transport of charge carriers in phosphorene. In this work, we have shown the criticality of the number of layers to dictate the transport properties of black phosphorus. Trilayer black phosphorus (TBP) has been proposed as an excellent anisotropic material, based on the transport parameters using Boltzmann transport formalisms coupled with density functional theory. The mobilities of both the electron and the hole are found to be higher along the zigzag direction (∼10(4) cm(2) V(-1) s(-1) at 300 K) compared to the armchair direction (∼10(2) cm(2) V(-1) s(-1)), resulting in the intrinsic directional anisotropy. Application of strain leads to additional electron-hole anisotropy with 10(3) fold higher mobility for the electron compared to the hole. Critical strain for maximum anisotropic response has also been determined. Whether the transport anisotropy is due to the spatial or charge-carrier has been determined through analyses of the scattering process of electrons and holes, and their recombination as well as relaxation dynamics. In this context, we have derived two descriptors (S and F(k)), which are general enough for any 2D or quasi-2D systems. Information on the scattering involving purely the carrier states also helps to understand the layer-dependent photoluminescence and electron (hole) relaxation in black phosphorus. Finally, we justify trilayer black phosphorus (TBP) as the material of interest with excellent transport properties.

  8. Water: Simple Experiments for Young Scientists.

    ERIC Educational Resources Information Center

    White, Larry

    This book contains simple experiments and projects through which students can learn about water and its properties. Some of the topics discussed include acid rain, dehydration, distillation, electrons, tidal waves, and the water cycle. Experiments include: finding out about the amount of water in the body; why there is water in the body; how to…

  9. In situ measurements of thunderstorm electrical properties

    NASA Technical Reports Server (NTRS)

    Marshall, T. C.

    1982-01-01

    An airplane sensor to measure the charge, size and two dimensional shape of precipitation particles and large cloud particles was developed. The basic design of the instrument includes: the transducers and analog electronics, the analog to digital conversion electronics and a microprocessor based system to run the electronics and load the digital data onto magnetic tape. Prototype instrumentation for the proposed lightning mapper satellite was tested by flying it in a U-2 aircraft over severe storms in Oklahoma. Flight data are compared to data from ground based instruments.

  10. Anion-exchange membranes derived from quaternized polysulfone and exfoliated layered double hydroxide for fuel cells

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

    Liu, Wan; Liang, Na; Peng, Pai

    2017-02-15

    Layered double hydroxides (LDH) are prepared by controlling urea assisted homogeneous precipitation conditions. Morphology and crystallinity of LDHs are confirmed by X-ray diffraction and scanning electron microscope. After LDHs are incorporated into quaternized polysulfone membranes, transmission electron microscope is used to observe the exfoliated morphology of LDH sheets in the membranes. The properties of the nanocomposite membranes, including water uptake, swelling ratio, mechanical property and ionic conductivity are investigated. The nanocomposite membrane containing 5% LDH sheets shows more balanced performances, exhibiting an ionic conductivity of 2.36×10{sup −2} S cm{sup −1} at 60 °C. - Graphical abstract: Anion-exchange membrane based onmore » quaternized polysulfone and exfoliated layered double hydroxide is optically transparent and has good ionic properties.« less

  11. Probing the dielectric response of the interfacial buffer layer in epitaxial graphene via optical spectroscopy

    NASA Astrophysics Data System (ADS)

    Hill, Heather M.; Rigosi, Albert F.; Chowdhury, Sugata; Yang, Yanfei; Nguyen, Nhan V.; Tavazza, Francesca; Elmquist, Randolph E.; Newell, David B.; Hight Walker, Angela R.

    2017-11-01

    Monolayer epitaxial graphene (EG) is a suitable candidate for a variety of electronic applications. One advantage of EG growth on the Si face of SiC is that it develops as a single crystal, as does the layer below, referred to as the interfacial buffer layer (IBL), whose properties include an electronic band gap. Although much research has been conducted to learn about the electrical properties of the IBL, not nearly as much work has been reported on the optical properties of the IBL. In this work, we combine measurements from Mueller matrix ellipsometry, differential reflectance contrast, atomic force microscopy, and Raman spectroscopy, as well as calculations from Kramers-Kronig analyses and density-functional theory, to determine the dielectric function of the IBL within the energy range of 1 eV to 8.5 eV.

  12. Electronic properties of doped and defective NiO: A quantum Monte Carlo study

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

    Shin, Hyeondeok; Luo, Ye; Ganesh, Panchapakesan

    NiO is a canonical Mott (or charge-transfer) insulator and as such is notoriously difficult to describe using density functional theory (DFT) based electronic structure methods. Doped Mott insulators such as NiO are of interest for various applications but rigorous theoretical descriptions are lacking. Here, we use quantum Monte Carlo methods, which very accurately include electron-electron interactions, to examine energetics, charge- and spin-structures of NiO with various point defects, such as vacancies or substitutional doping with potassium. The formation energy of a potassium dopant is significantly lower than for a Ni vacancy, making potassium an attractive monovalent dopant for NiO. Wemore » compare our results with DFT results that include an on-site Hubbard U (DFT+U) to account for correlations and find relatively large discrepancies for defect formation energies as well as for charge and spin redistributions in the presence of point defects. Finally, it is unlikely that single-parameter fixes of DFT may be able to obtain accurate accounts of anything but a single parameter, e.g., band gap; responses that, maybe in addition to the band gap, depend in subtle and complex ways on ground state properties, such as charge and spin densities, are likely to contain quantitative and qualitative errors.« less

  13. Electronic properties of doped and defective NiO: A quantum Monte Carlo study

    DOE PAGES

    Shin, Hyeondeok; Luo, Ye; Ganesh, Panchapakesan; ...

    2017-12-28

    NiO is a canonical Mott (or charge-transfer) insulator and as such is notoriously difficult to describe using density functional theory (DFT) based electronic structure methods. Doped Mott insulators such as NiO are of interest for various applications but rigorous theoretical descriptions are lacking. Here, we use quantum Monte Carlo methods, which very accurately include electron-electron interactions, to examine energetics, charge- and spin-structures of NiO with various point defects, such as vacancies or substitutional doping with potassium. The formation energy of a potassium dopant is significantly lower than for a Ni vacancy, making potassium an attractive monovalent dopant for NiO. Wemore » compare our results with DFT results that include an on-site Hubbard U (DFT+U) to account for correlations and find relatively large discrepancies for defect formation energies as well as for charge and spin redistributions in the presence of point defects. Finally, it is unlikely that single-parameter fixes of DFT may be able to obtain accurate accounts of anything but a single parameter, e.g., band gap; responses that, maybe in addition to the band gap, depend in subtle and complex ways on ground state properties, such as charge and spin densities, are likely to contain quantitative and qualitative errors.« less

  14. Physico-chemical study of some areas of fundamental significance to biophysics. Final report, 1974--1977

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

    McGlynn, S.P.

    1977-08-18

    The comprehensive report includes a complete list of publications resulting from the work and a review of studies made in the vacuum ultraviolet, photoelectron spectroscopy, excited states and electron structure of inorganic salts, a model for polar molecules, application of abstract mathematics to the genetic code, the orbital approximation in which orbital properties are related to state properties. (JSR)

  15. A new generation of effective core potentials for correlated calculations

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

    Bennett, Michael Chandler; Melton, Cody A.; Annaberdiyev, Abdulgani

    Here, we outline ideas on desired properties for a new generation of effective core potentials (ECPs) that will allow valence-only calculations to reach the full potential offered by recent advances in many-body wave function methods. The key improvements include consistent use of correlated methods throughout ECP constructions and improved transferability as required for an accurate description of molecular systems over a range of geometries. The guiding principle is the isospectrality of all-electron and ECP Hamiltonians for a subset of valence states. We illustrate these concepts on a few first- and second-row atoms (B, C, N, O, S), and we obtainmore » higher accuracy in transferability than previous constructions while using semi-local ECPs with a small number of parameters. In addition, the constructed ECPs enable many-body calculations of valence properties with higher (or same) accuracy than their all-electron counterparts with uncorrelated cores. This implies that the ECPs include also some of the impacts of core-core and core-valence correlations on valence properties. The results open further prospects for ECP improvements and refinements.« less

  16. Relativistic effects on the bonding and properties of the hydrides of platinum

    NASA Technical Reports Server (NTRS)

    Dyall, Kenneth G.

    1993-01-01

    The ground state of PtH2 and several low-lying states of PtH(+) and PtH have been studied at the all-electron self-consistent-field level of theory to examine the importance of relativistic effects. The results of calculations based on Dirac-Hartree-Fock theory, nonrelativistic theory, and the spin-free no-pair relativistic approximation of Hess are compared to separate the effects of the spin-free terms and the spin-orbit terms of the Hamiltonian on the relativistic corrections to the molecular properties. Comparison is also made between first-order perturbation theory including the one-electron spin-free terms and the method of Hess to determine the size of effects beyond first order. It is found that the spin-orbit interaction significantly affects the properties and energetics of these molecules because of the participation of the Pt 5d orbitals in the bonding, and that effects beyond first order in perturbation theory are large. Any treatment of Pt compounds will have to include both the spin-free and spin-orbit interactions for an accurate description.

  17. Electronic band structures and optical properties of type-II superlattice photodetectors with interfacial effect.

    PubMed

    Qiao, Peng-Fei; Mou, Shin; Chuang, Shun Lien

    2012-01-30

    The electronic band structures and optical properties of type-II superlattice (T2SL) photodetectors in the mid-infrared (IR) range are investigated. We formulate a rigorous band structure model using the 8-band k · p method to include the conduction and valence band mixing. After solving the 8 × 8 Hamiltonian and deriving explicitly the new momentum matrix elements in terms of envelope functions, optical transition rates are obtained through the Fermi's golden rule under various doping and injection conditions. Optical measurements on T2SL photodetectors are compared with our model and show good agreement. Our modeling results of quantum structures connect directly to the device-level design and simulation. The predicted doping effect is readily applicable to the optimization of photodetectors. We further include interfacial (IF) layers to study the significance of their effect. Optical properties of T2SLs are expected to have a large tunable range by controlling the thickness and material composition of the IF layers. Our model provides an efficient tool for the designs of novel photodetectors.

  18. A new generation of effective core potentials for correlated calculations

    DOE PAGES

    Bennett, Michael Chandler; Melton, Cody A.; Annaberdiyev, Abdulgani; ...

    2017-12-12

    Here, we outline ideas on desired properties for a new generation of effective core potentials (ECPs) that will allow valence-only calculations to reach the full potential offered by recent advances in many-body wave function methods. The key improvements include consistent use of correlated methods throughout ECP constructions and improved transferability as required for an accurate description of molecular systems over a range of geometries. The guiding principle is the isospectrality of all-electron and ECP Hamiltonians for a subset of valence states. We illustrate these concepts on a few first- and second-row atoms (B, C, N, O, S), and we obtainmore » higher accuracy in transferability than previous constructions while using semi-local ECPs with a small number of parameters. In addition, the constructed ECPs enable many-body calculations of valence properties with higher (or same) accuracy than their all-electron counterparts with uncorrelated cores. This implies that the ECPs include also some of the impacts of core-core and core-valence correlations on valence properties. The results open further prospects for ECP improvements and refinements.« less

  19. Metallic nanoislands on graphene: A metamaterial for chemical, mechanical, optical, and biological applications.

    PubMed

    Marin, Brandon C; Ramirez, Julian; Root, Samuel E; Aklile, Eden; Lipomi, Darren J

    2017-01-01

    Graphene decorated with metallic nanoparticles exhibits electronic, optical, and mechanical properties that neither the graphene nor the metal possess alone. These composite films have electrical conductivity and optical properties that can be modulated by a range of physical, chemical, and biological signals. Such properties are controlled by the morphology of the nanoisland films, which can be deposited on graphene using a variety of techniques, including in situ chemical synthesis and physical vapor deposition. These techniques produce non-random (though loosely defined) morphologies, but can be combined with lithography to generate deterministic patterns. Applications of these composite films include chemical sensing and catalysis, energy storage and transport (including photoconductivity), mechanical sensing (using a highly sensitive piezroresistive effect), optical sensing (including so-called "piezoplasmonic" effects), and cellular biophysics (i.e sensing the contractions of cardiomyocytes and myoblasts).

  20. Electronic coupling through natural amino acids

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

    Berstis, Laura; Beckham, Gregg T., E-mail: michael.crowley@nrel.gov, E-mail: gregg.beckham@nrel.gov; Crowley, Michael F., E-mail: michael.crowley@nrel.gov, E-mail: gregg.beckham@nrel.gov

    2015-12-14

    Myriad scientific domains concern themselves with biological electron transfer (ET) events that span across vast scales of rate and efficiency through a remarkably fine-tuned integration of amino acid (AA) sequences, electronic structure, dynamics, and environment interactions. Within this intricate scheme, many questions persist as to how proteins modulate electron-tunneling properties. To help elucidate these principles, we develop a model set of peptides representing the common α-helix and β-strand motifs including all natural AAs within implicit protein-environment solvation. Using an effective Hamiltonian strategy with density functional theory, we characterize the electronic coupling through these peptides, furthermore considering side-chain dynamics. For bothmore » motifs, predictions consistently show that backbone-mediated electronic coupling is distinctly sensitive to AA type (aliphatic, polar, aromatic, negatively charged and positively charged), and to side-chain orientation. The unique properties of these residues may be employed to design activated, deactivated, or switch-like superexchange pathways. Electronic structure calculations and Green’s function analyses indicate that localized shifts in the electron density along the peptide play a role in modulating these pathways, and further substantiate the experimentally observed behavior of proline residues as superbridges. The distinct sensitivities of tunneling pathways to sequence and conformation revealed in this electronic coupling database help improve our fundamental understanding of the broad diversity of ET reactivity and provide guiding principles for peptide design.« less

  1. 78 FR 4856 - Extension of Agency Information Collection Activity Under OMB Review: Aviation Security...

    Federal Register 2010, 2011, 2012, 2013, 2014

    2013-01-23

    ... screening passengers and property in calendar year 2000. DATES: Send your comments by February 22, 2013. A... those who are to respond, including using appropriate automated, electronic, mechanical, or other...

  2. A review of earth abundant ZnO-based materials for thermoelectric and photovoltaic applications

    NASA Astrophysics Data System (ADS)

    Wang, Yang; Zhou, Chuanle; Elquist, Aline M.; Ghods, Amirhossein; Saravade, Vishal G.; Lu, Na; Ferguson, Ian

    2018-02-01

    Zinc oxide (ZnO) is an earth abundant wide bandgap semiconductor of great interest in the recent years. ZnO has many unique properties, such as non-toxic, large direct bandgap, high exciton binding energy, high transparency in visible and infrared spectrum, large Seebeck coefficient, high thermal stability, high electron diffusivity, high electron mobility, and availability of various nanostructures, making it a promising material for many applications. The growth techniques of ZnO is reviewed in this work, including sputtering, PLD, MOCVD and MBE techniques, focusing on the crystalline quality, electrical and optical properties. The problem with p-type doping ZnO is also discussed, and the method to improve p-type doping efficiency is reviewed. This paper also summarizes the current state of art of ZnO in thermoelectric and photovoltaic applications, including the key parameters, different device structures, and future development.

  3. Analysis of X-ray adsorption edges: L 2,3 edge of FeCl 4 -

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

    Bagus, Paul S.; Nelin, Connie J.; Ilton, Eugene S.

    We describe a detailed analysis of the features of the X-ray adsorption spectra at the Fe L 2,3 edge of FeCl 4. The objective of this analysis is to explain the origin of the complex features in relation to properties of the wavefunctions, especially for the excited states. These properties include spin-orbit and ligand field splittings where a novel aspect of the dipole selection rules is applied to understand the influence of these splittings on the spectra. We also explicitly take account of the intermediate coupling of the open core and valence shell electrons. Our analysis also includes comparison ofmore » theory and experiment for the Fe L 2,3 edge and comparison of theoretical predictions for the Fe 3+ cation and FeCl 4-. The electronic structure is obtained from theoretical wavefunctions for the ground and excited states.« less

  4. Fundamental Studies of Hydroporphyrin Architectures for Solar-Energy Applications

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

    Lindsey, Jonathan S.; Bocian, David F.; Holten, Dewey

    2013-10-30

    The long-term objective of the Bocian/Holten&Kirmaier/Lindsey research program is to design, synthesize, and characterize tetrapyrrole-based molecular architectures that absorb sunlight, funnel energy, and separate charge with high efficiency and in a manner compatible with current and future solar-energy conversion schemes. The synthetic tetrapyrroles include porphyrins and hydroporphyrins; the latter classes of molecules encompass analogues of the naturally occurring chlorophylls and bacteriochlorophylls (e.g., chlorins, bacteriochlorins, and their derivatives). The attainment of the goals of the research program requires the close interplay of molecular design and synthesis (Lindsey group), static and time-resolved optical spectroscopic measurements (Holten&Kirmaier group), and electrochemical, electron paramagnetic resonance,more » resonance Raman, and infrared studies, as well as density functional theory calculations (Bocian Group). The proposed research encompasses four interrelated themes: (i) Gain a deeper understanding of the spectral and electronic properties of bacteriochlorins, with a subsidiary aim of learning how to shift the long-wavelength absorption band deeper into the NIR region. Bacteriochlorins bearing diverse substituents, including annulated rings, will be prepared and examined. A set of bacteriochlorins with site-specific isotopic (13C, 2H) substitution patterns about the macrocycle perimeter will be prepared for studies of vibrational and electronic properties. (ii) Examine the underlying electronic origin of panchromatic absorption and excited-state behavior of strongly coupled rylene–tetrapyrrole arrays. The rylene constituents include a perylene-monoimide and a terrylene-monoimide. The tetrapyrroles include porphyrins (meso- or β-linked) and bacteriochlorins (β-linked). The objective is to achieve panchromatic absorption while preserving a viable, long-lived excited singlet state. (iii) Determine the rates of ground-state hole/electron transfer between (hydro)porphyrins as a function of array size, distance between components, linker type, site of linker connection, and frontier molecular orbital composition. (iv) Build upon the results of the aforementioned studies to design, synthesize, and characterize integrated architectures that incorporate a panchromatic absorber and other molecular components that that afford efficient hole/electron migration and long-lived charge separation. Such architectures will be examined on solid substrates to explore the viability of the component parts and processes under application-oriented conditions. Such architectures or successors may prove directly useful for solar-energy conversion systems. An equally important attribute is to serve as a test-bed for successful integration of the requisite properties and processes, some of which require rather weak coupling between constituents, some of which require very strong electronic interactions to elicit the desired behavior, and all of which should be tunable under molecular design control to the extent possible. Collectively, the proposed studies will provide fundamental insights into molecular properties, interactions, and processes relevant to the design of molecular architectures for solar-energy conversion. The accomplishment of these goals is only possible through a highly synergistic program that encompasses molecular design, synthesis, and in-depth characterization.« less

  5. PREFACE: International Workshop on Dirac Electrons in Solids 2015

    NASA Astrophysics Data System (ADS)

    Ogata, M.; Suzumura, Y.; Fuseya, Y.; Matsuura, H.

    2015-04-01

    It is our pleasure to publish the Proceedings of the International Workshop on Dirac Electrons in Solids held in University of Tokyo, Japan, for January 14-15, 2015. The workshop was organized by the entitled project which lasted from April 2012 to March 2015 with 10 theorists. It has been supported by a Grand-in-Aid for Scientific Research (A) from the Ministry of Education, Culture, Sports, Science, and Technology, Japan. The subjects discussed in the workshop include bismuth, organic conductors, graphene, topological insulators, new materials including Ca3PbO, and new directions in theory (superconductivity, orbital susceptibility, etc). The number of participants was about 70 and the papers presented in the workshop include four invited talks, 16 oral presentations, and 23 poster presentations. Dirac electron systems appear in various systems, such as graphene, quasi-two-dimensional organic conductors, bismuth, surface states in topological insulators, new materials like Ca3PbO. In these systems, characteristic transport properties caused by the linear dispersion of Dirac electrons and topological properties, have been extensively discussed. In addition to these, there are many interesting research fields such as Spin-Hall effect, orbital diamagnetism due to interband effects, Landau levels characteristic to Dirac dispersion, anomalous interlayer transport phenomena and magnetoresistance, the effects of spin-orbit interaction, and electron correlation. The workshop focused on recent developments of theory and experiment of Dirac electron systems in the above materials. We note that all papers published in this volume of Journal of Physics: Conference Series were peer reviewed. Reviews were performed by expert referees with professional knowledge and high scientific standards in this field. Editors made efforts so that the papers may satisfy the criterion of a proceedings journal published by IOP Publishing. We hope that all the participants of the workshop enjoyed discussions and that these proceedings of the workshop help to extend the international research activities into Dirac Electrons in Solids in the future.

  6. The use of analytical surface tools in the fundamental study of wear. [atomic nature of wear

    NASA Technical Reports Server (NTRS)

    Buckley, D. H.

    1977-01-01

    Various techniques and surface tools available for the study of the atomic nature of the wear of materials are reviewed These include chemical etching, x-ray diffraction, electron diffraction, scanning electron microscopy, low-energy electron diffraction, Auger emission spectroscopy analysis, electron spectroscopy for chemical analysis, field ion microscopy, and the atom probe. Properties of the surface and wear surface regions which affect wear, such as surface energy, crystal structure, crystallographic orientation, mode of dislocation behavior, and cohesive binding, are discussed. A number of mechanisms involved in the generation of wear particles are identified with the aid of the aforementioned tools.

  7. Nanostructure studies of strongly correlated materials.

    PubMed

    Wei, Jiang; Natelson, Douglas

    2011-09-01

    Strongly correlated materials exhibit an amazing variety of phenomena, including metal-insulator transitions, colossal magnetoresistance, and high temperature superconductivity, as strong electron-electron and electron-phonon couplings lead to competing correlated ground states. Recently, researchers have begun to apply nanostructure-based techniques to this class of materials, examining electronic transport properties on previously inaccessible length scales, and applying perturbations to drive systems out of equilibrium. We review progress in this area, particularly emphasizing work in transition metal oxides (Fe(3)O(4), VO(2)), manganites, and high temperature cuprate superconductors. We conclude that such nanostructure-based studies have strong potential to reveal new information about the rich physics at work in these materials.

  8. Density functional theory based molecular dynamics study of hydration and electronic properties of aqueous La(3+).

    PubMed

    Terrier, Cyril; Vitorge, Pierre; Gaigeot, Marie-Pierre; Spezia, Riccardo; Vuilleumier, Rodolphe

    2010-07-28

    Structural and electronic properties of La(3+) immersed in bulk water have been assessed by means of density functional theory (DFT)-based Car-Parrinello molecular dynamics (CPMD) simulations. Correct structural properties, i.e., La(III)-water distances and La(III) coordination number, can be obtained within the framework of Car-Parrinello simulations providing that both the La pseudopotential and conditions of the dynamics (fictitious mass and time step) are carefully set up. DFT-MD explicitly treats electronic densities and is shown here to provide a theoretical justification to the necessity of including polarization when studying highly charged cations such as lanthanoids(III) with classical MD. La(3+) was found to strongly polarize the water molecules located in the first shell, giving rise to dipole moments about 0.5 D larger than those of bulk water molecules. Finally, analyzing Kohn-Sham orbitals, we found La(3+) empty 4f orbitals extremely compact and to a great extent uncoupled from the water conduction band, while the 5d empty orbitals exhibit mixing with unoccupied states of water.

  9. Structural and optical studies of hydrothermally synthesized MoS{sub 2} nanostructures

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

    Chacko, Levna; Swetha, A. K.; Aneesh, P. M., E-mail: aneeshpm@cukerala.ac.in

    2016-05-06

    Transition-metal dichalcogenides like molybdenum disulphide have intrigued intensive interest as two-dimensional (2D) materials beyond extensively studied graphene due to their unique electronic and optical properties. Here we report the hydrothermal synthesis of MoS{sub 2} nanostructures without the addition of any surfactants. The structural and optical properties of the synthesized samples were characterized by various techniques, including X-ray diffraction (XRD), UV-Vis absorption, photoluminescence (PL), and Raman analysis. XRD and Raman spectroscopic studies confirm the formation of hexagonal phase and well ordered stacking of S-Mo-S layers. The increased lattice parameters of MoS{sub 2} samples are due to the stress or strain inducedmore » bending and folding of the layers. The synthesized MoS{sub 2} nanostructures shows a large optical absorption in 300-700 nm region and strong luminescence at 640 nm. In addition, the optical results demonstrates the quantum confinement in layered d-electron material MoS{sub 2} that can lead to engineer its various properties for electronic and optoelectronic applications.« less

  10. Time-resolved EPR study on the photoexcited triplet state of the electron-donor-acceptor complex formed in the system of fac-tris[2-(4-octyl-phenyl) pyridine] iridium(III) and tetracene.

    PubMed

    Zhebin, Fu; Shuhei, Yoshioka; Hisao, Murai

    2014-01-09

    The physical properties of the phosphorescent organic light-emitting diode material fac-tris(phenylpyridine) iridium(III), Ir(ppy)3, have been reported with experimental and theoretical studies. Here, the photochemical properties of the excited triplet state of partially modified fac-tris[2-(4-octyl-phenyl) pyridine] iridium(III), Ir(C8ppy)3, were investigated using time-resolved electron paramagnetic resonance (tr-EPR) and optical methods by adding tetracene in the toluene solution. The tr-EPR observation at 77 K revealed the following two species: the excited triplet state of tetracene and another triplet species with zero field splitting parameters of |D| = 0.088 cm(-1) and |E| = 0.018 cm(-1) with characteristic spin polarization. The latter species was assigned to the electron-donor-acceptor (EDA) complex formed between Ir(C8ppy)3 and tetracene. The mechanism of formation and the properties of this EDA complex, including the information on the principal axes of (3)Ir(C8ppy)3*, are discussed.

  11. Liquid metals as ultra-stretchable, soft, and shape reconfigurable conductors

    NASA Astrophysics Data System (ADS)

    Eaker, Collin B.; Dickey, Michael D.

    2015-05-01

    Conventional, rigid materials remain the key building blocks of most modern electronic devices, but they are limited in their ability to conform to curvilinear surfaces. It is possible to make electronic components that are flexible and in some cases stretchable by utilizing thin films, engineered geometries, or inherently soft and stretchable materials that maintain their function during deformation. Here, we describe the properties and applications of a micromoldable liquid metal that can form conductive components that are ultra-stretchable, soft, and shape-reconfigurable. This liquid metal is a gallium-based alloy with low viscosity and high conductivity. The metal develops spontaneously a thin, passivating oxide layer on the surface that allows the metal to be molded into non-spherical shapes, including films and wires, and patterned by direct-write techniques or microfluidic injection. Furthermore, unlike mercury, the liquid metal has low toxicity and negligible vapor pressure. This paper discusses the mechanical and electrical properties of the metal in the context of electronics, and discusses how the properties of the oxide layer have been exploited for new patterning techniques that enable soft, stretchable and reconfigurable devices.

  12. Optical and interfacial electronic properties of diamond-like carbon films

    NASA Technical Reports Server (NTRS)

    Woollam, J. A.; Natarajan, V.; Lamb, J.; Khan, A. A.; Bu-Abbud, G.; Banks, B.; Pouch, J.; Gulino, D. A.; Domitz, S.; Liu, D. C.

    1984-01-01

    Hard, semitransparent carbon films were prepared on oriented polished crystal wafers of silicon, indium phosphide and gallium arsenide, as well as on KBr and quartz. Properties of the films were determined using IR and visible absorption spectrocopy, ellipsometry, conductance-capacitance spectroscopy and alpha particle-proton recoil spectroscopy. Preparation techniques include RF plasma decomposition of methane (and other hydrocarbons), ion beam sputtering, and dual-ion-beam sputter deposition. Optical energy band gaps as large as 2.7 eV and extinction coefficients lower than 0.1 at long wavelengths are found. Electronic state densities at the interface with silicon as low as 10 to the 10th states/eV sq cm per were found.

  13. Microstructures and properties of rapidly solidified alloys

    NASA Technical Reports Server (NTRS)

    Shechtman, D.; Horowitz, E.

    1984-01-01

    The microstructure and properties of rapidly solidified aluminum alloys were researched. The effects of powder and flake chemistry and morphology and alternative consolidation processing parameters are being conducted. Samples of the powders being utilized were obtained for comprehensive metallurgical characterization. Seven aluminum alloys in the form of thin foils were studied by a variety of techniques including optical metallography, scanning electron microscope, and transmission electron microscope. Details of the microstructural characteristics are presented along with a discussion of the solidification process. A better understanding of the microstructure of the rapidly solidified aluminum alloys prepared by a variety of techniques such as roller quenching, the vacuum atomized procedure, ultrasonically atomized in inert atmospheres, and atomized in flue gas was provided.

  14. Probing the electronic structure of platinum(II) chromophores: crystal structures, NMR structures, and photophysical properties of six new bis- and di- phenolate/thiolate Pt(II)diimine chromophores.

    PubMed

    Weinstein, Julia A; Tierney, Mark T; Davies, E Stephen; Base, Karel; Robeiro, Anthony A; Grinstaff, Mark W

    2006-05-29

    A general route for synthesis of six structurally similar Pt(II) diimine thiolate/phenolates chromophores possessing bulky phenolate or thiolate ligands is reported. The Pt chromophores were characterized using an array of techniques including 1H, 13C, and 195Pt NMR, absorption, emission, (spectro)electrochemistry, and EPR spectroscopy. Systematic variation of the electronic structure of the Pt(II) chromophores studied was achieved by (i) changing solvent polarity; (ii) substituting oxygen for sulfur in the donor ligand; (iii) alternating donor ligands from bis- to di-coordination; and (iv) changing the electron donating/withdrawing properties of the ligand(s). The lowest excited state in these new chromophores was assigned to a [charge-transfer-to-diimine] transition from the HOMO of mixed Pt/S (or Pt/O) character on the basis of absorption and emission spectroscopy, UV/vis (spectro)electrochemistry, and EPR spectroscopy. One of the chromophores, Pt(dpphen)(3,5-di-tert-butyl-catecholate) represents an example of a Pt(II) diimine phenolate chromophore that possesses a reversible oxidation centered predominantly on the donor ligand. Results from EPR spectroscopy indicate participation of the Pt(II) orbitals in the HOMO. There is a dramatic difference in the photophysical properties of carborane complexes compared to other mixed-ligand Pt(II) compounds, which includes room-temperature emission and photostability. The charge-transfer character of the lowest excited state in this series of chromophores is maintained throughout. Moreover, the absorption and emission energies and the redox properties of the excited state can be significantly tuned.

  15. A Rosetta Stone for in situ Observations of Magnetic Reconnection

    NASA Astrophysics Data System (ADS)

    Scudder, J. D.; Daughton, W. S.; Karimabadi, H.; Roytershteyn, V.

    2015-12-01

    Local conditions that constrain the physics of magnetic reconnection in space in 3D will be discussed, including those observable conditions presently used and new ones that enhance experimental closure. Three classes of tests will be discussed: i) proxies for unmeasurable theoretical properties II) observable properties satisfied by all layers that pass mass flux, including those of the reconnection layer, and (iii) observable kinetic tests that are increasingly peculiar to collisionless magnetic reconnection. A Rosetta Stone of state of the art observables will be proposed, including proxies for unmeasurable theoretical local rate of frozen flux violation and measures of the significance of frozen flux encountered. A suite of kinetic observables involving properties peculiar to electrons will also be demonstrated as promising litmus tests for certifying sites of collisionless magnetic reconnection.

  16. Electronic Structure of Small Lanthanide Containing Molecules

    NASA Astrophysics Data System (ADS)

    Kafader, Jared O.; Ray, Manisha; Topolski, Josey E.; Chick Jarrold, Caroline

    2016-06-01

    Lanthanide-based materials have unusual electronic properties because of the high number of electronic degrees of freedom arising from partial occupation of 4f orbitals, which make these materials optimal for their utilization in many applications including electronics and catalysis. Electronic spectroscopy of small lanthanide molecules helps us understand the role of these 4f electrons, which are generally considered core-like because of orbital contraction, but are energetically similar to valence electrons. The spectroscopy of small lanthanide-containing molecules is relatively unexplored and to broaden this understanding we have completed the characterization of small cerium, praseodymium, and europium molecules using photoelectron spectroscopy coupled with DFT calculations. The characterization of PrO, EuH, EuO/EuOH, and CexOy molecules have allowed for the determination of their electron affinity, the assignment of numerous anion to neutral state transitions, modeling of anion/neutral structures and electron orbital occupation.

  17. STRETCHY ELECTRONICS. Hierarchically buckled sheath-core fibers for superelastic electronics, sensors, and muscles.

    PubMed

    Liu, Z F; Fang, S; Moura, F A; Ding, J N; Jiang, N; Di, J; Zhang, M; Lepró, X; Galvão, D S; Haines, C S; Yuan, N Y; Yin, S G; Lee, D W; Wang, R; Wang, H Y; Lv, W; Dong, C; Zhang, R C; Chen, M J; Yin, Q; Chong, Y T; Zhang, R; Wang, X; Lima, M D; Ovalle-Robles, R; Qian, D; Lu, H; Baughman, R H

    2015-07-24

    Superelastic conducting fibers with improved properties and functionalities are needed for diverse applications. Here we report the fabrication of highly stretchable (up to 1320%) sheath-core conducting fibers created by wrapping carbon nanotube sheets oriented in the fiber direction on stretched rubber fiber cores. The resulting structure exhibited distinct short- and long-period sheath buckling that occurred reversibly out of phase in the axial and belt directions, enabling a resistance change of less than 5% for a 1000% stretch. By including other rubber and carbon nanotube sheath layers, we demonstrated strain sensors generating an 860% capacitance change and electrically powered torsional muscles operating reversibly by a coupled tension-to-torsion actuation mechanism. Using theory, we quantitatively explain the complementary effects of an increase in muscle length and a large positive Poisson's ratio on torsional actuation and electronic properties. Copyright © 2015, American Association for the Advancement of Science.

  18. Design of transparent conductors and periodic two-dimensional electron gases without doping

    NASA Astrophysics Data System (ADS)

    Zhang, Xiuwen; Zhang, Lijun; Zunger, Alex; Perkins, John; Materials by Design Team; John D. Perkins Collaboration

    The functionality of transparency plus conductivity plays an important role in renewable energy and information technologies, including applications such as solar cells, touch-screen sensors, and flat panel display. However, materials with such seemingly contraindicated properties are difficult to come by. The traditional strategy for designing bulk transparent conductors (TCs) starts from a wide-gap insulator and finds ways to make it conductive by extensive doping. We propose a different strategy for TC design--starting with a metallic conductor and designing transparency by control of intrinsic interband transitions and intraband plasmonic frequency. We identified specific design principles for prototypical intrinsic TC classes and searched computationally for materials that satisfy them. The electron gases in the 3D intrinsic TCs demonstrate intriguing properties, such as periodic 2D electron gas regions with very high carrier density. We will discuss a more extended search of these functionalities, in parallel with stability and growability calculations

  19. Measurements and Diagnostics of Diamond Films and Coatings

    NASA Technical Reports Server (NTRS)

    Miyoshi, Kazuhisa; Wu, Richard L. C.

    1999-01-01

    The commercial potential of chemical-vapor-deposited (CVD) diamond films has been established and a number of applications have been identified through university, industry, and government research studies. This paper discusses the methodologies used for property measurement and diagnostic of CVD diamond films and coatings. Measurement and diagnostic techniques studied include scanning electron microscopy, transmission electron microscopy, atomic force microscopy, stylus profilometry, x-ray diffraction, electron diffraction, Raman spectroscopy, Rutherford backscattering, elastic recoil spectroscopy, and friction examination. Each measurement and diagnostic technique provides unique information. A combination of techniques can provide the technical information required to understand the quality and properties of CVD diamond films, which are important to their application in specific component systems and environments. In this study the combination of measurement and diagnostic techniques was successfully applied to correlate deposition parameters and resultant diamond film composition, crystallinity, grain size, surface roughness, and coefficient of friction.

  20. Electronic properties of 8 - Pmmn borophene

    DOE PAGES

    Lopez-Bezanilla, Alejandro; Littlewood, Peter B.

    2016-06-15

    First-principles calculations on monolayer 8-Pmmn borophene are reported to reveal unprecedented electronic properties in a two-dimensional material. Based on a Born effective charge analysis, 8-Pmmn borophene is the first single-element-based monolayered material exhibiting two sublattices with substantial ionic features. We observed Dirac cones are actually formed by the p(z) orbitals of one of the inequivalent sublattices composed of uniquely four atoms, yielding an underlying hexagonal network topologically equivalent to distorted graphene. One significant physical outcome of this effect includes the possibility of converting metallic 8-Pmmn borophene into an indirect band gap semiconductor by means of external shear stress. Furthermore, themore » stability of the strained structures are supported by a phonon frequency analysis. The Dirac cones are sensitive to the formation of vacancies only in the inequivalent sublattice electronically active at the Fermi level.« less

  1. Ab-initio calculations of electronic, transport, and structural properties of boron phosphide

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

    Ejembi, J. I.; Nwigboji, I. H.; Franklin, L.

    2014-09-14

    We present results from ab-initio, self-consistent density functional theory calculations of electronic and related properties of zinc blende boron phosphide (zb-BP). We employed a local density approximation potential and implemented the linear combination of atomic orbitals formalism. This technique follows the Bagayoko, Zhao, and Williams method, as enhanced by the work of Ekuma and Franklin. The results include electronic energy bands, densities of states, and effective masses. The calculated band gap of 2.02 eV, for the room temperature lattice constant of a=4.5383 Å, is in excellent agreement with the experimental value of 2.02±0.05 eV. Our result for the bulk modulus,more » 155.7 GPa, agrees with experiment (152–155 GPa). Our predictions for the equilibrium lattice constant and the corresponding band gap, for very low temperatures, are 4.5269 Å and 2.01 eV, respectively.« less

  2. Electronic structure and properties of unsubstituted rhodamine in different electron states

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

    Artyukhov, V.Ya.

    1988-04-01

    An analysis is given of the electron density distribution, dipole moment variation, and proton acceptor properties of unsubstituted rhodamine molecules in different electron states. It is shown that the electron density redistribution between the pyronine and benzoin parts of rhodamine may be large and strongly affect the molecular properties. In one of the electron transitions (S/sub 4/) producing the third absorption band the proton acceptor power markedly increases, giving rise to a protonated form under suitable conditions.

  3. Electronic structure and properties of unsubstituted rhodamine in different electron states

    NASA Astrophysics Data System (ADS)

    Artyukhov, V. Ya.

    1987-10-01

    An analysis is given of the electron density distribution, dipole moment variation, and proton acceptor properties of unsubstituted rhodamine molecules in different electron states. It is shown that the electron density redistribution between the pyronine and benzoin parts of rhodamine may be large and strongly affect the molecular properties. In one of the electron transitions (S4) producing the third absorption band the proton acceptor power markedly increases, giving rise to a protonated form under suitable conditions.

  4. 76 FR 49503 - Intent To Request Renewal From OMB of One Current Public Collection of Information: Employment...

    Federal Register 2010, 2011, 2012, 2013, 2014

    2011-08-10

    ... those who are to respond, including using appropriate automated, electronic, mechanical, or other... establish procedures that airports and airlines must carry out to protect persons and property against acts...

  5. Thermal Skin fabrication technology

    NASA Technical Reports Server (NTRS)

    Milam, T. B.

    1972-01-01

    Advanced fabrication techniques applicable to Thermal Skin structures were investigated, including: (1) chemical machining; (2) braze bonding; (3) diffusion bonding; and (4) electron beam welding. Materials investigated were nickel and nickel alloys. Sample Thermal Skin panels were manufactured using the advanced fabrication techniques studied and were structurally tested. Results of the program included: (1) development of improved chemical machining processes for nickel and several nickel alloys; (2) identification of design geometry limits; (3) identification of diffusion bonding requirements; (4) development of a unique diffusion bonding tool; (5) identification of electron beam welding limits; and (6) identification of structural properties of Thermal Skin material.

  6. An inadvertent capture cell for orbital debris and micrometeorites - The main electronics box thermal blanket of the solar maximum satellite

    NASA Technical Reports Server (NTRS)

    Rietmeijer, F. J. M.; Schramm, L. S.; Barrett, R. A.; Mckay, D. S.; Zook, H. A.

    1986-01-01

    The physical properties of impact features in the Solar Max main electronics box thermal blanket are consistent with hypervelocity impacts of particles in the near-earth space environment. The majority of particles are orbital debris and include spacecraft paints and bismuth-rich particles. At least 30 percent of all impact features are caused by micrometeorites, which include silicates and sulfides. Some micrometeorites survive impact with only minor shock-metamorphic effects or chemical fractionation. Currently calibration experiments are under way to relate flux to particle diameter (or mass).

  7. Diverse trends of electron correlation effects for properties with different radial and angular factors in an atomic system: a case study in Ca+

    NASA Astrophysics Data System (ADS)

    Kumar, Pradeep; Li, Cheng-Bin; Sahoo, B. K.

    2018-03-01

    Dependencies of electron correlation effects with the rank and radial behavior of spectroscopic properties are analyzed in the singly charged calcium ion (Ca+). To demonstrate these trends, we have determined field shift constants, magnetic dipole and electric quadrupole hyperfine structure constants, Landé g J factors, and electric quadrupole moments that are described by electronic operators with different radial and angular factors. Radial dependencies are investigated by comparing correlation trends among the properties that have similar angular factors and vice versa. To highlight these observations, we present results from the mean-field approach to all-orders along with intermediate contributions. Contributions from higher relativistic corrections are also given. These findings suggest that sometime lower-order approximations can give results agreeing with the experimental results, but inclusion of some of higher-order correlation effects can cause large disagreement with the experimental values. Therefore, validity of a method for accurate evaluation of atomic properties can be tested by performing calculations of several properties simultaneously that have diverse dependencies on the angular and radial factors and comparing with the available experimental results. Nevertheless, it is imperative to include full triple and quadrupole excitations in the all-order many-body methods for high-precision calculations that are yet to be developed adopting spherical coordinate system for atomic studies.

  8. [Anaerobic reduction of humus/Fe (III) and electron transport mechanism of Fontibacter sp. SgZ-2].

    PubMed

    Ma, Chen; Yang, Gui-qin; Lu, Qin; Zhou, Shun-gui

    2014-09-01

    Humus and Fe(III) respiration are important extracellular respiration metabolism. Electron transport pathway is the key issue of extracellular respiration. To understand the electron transport properties and the environmental behavior of a novel Fe(III)- reducing bacterium, Fontibacter sp. SgZ-2, capacities of anaerobic humus/Fe(III) reduction and electron transport mechanisms with four electron acceptors were investigated in this study. The results of anaerobic batch experiments indicated that strain SgZ-2 had the ability to reduce humus analog [ 9,10-anthraquinone-2,6-disulfonic acid (AQDS) and 9,10-anthraquinone-2-sulfonic acid (AQS)], humic acids (HA), soluble Fe(III) (Fe-EDTA and Fe-citrate) and Fe(III) oxides [hydrous ferric oxide (HFO)]. Fermentative sugars (glucose and sucrose) were the most effective electron donors in the humus/Fe(III) reduction by strain SgZ-2. Additionally, differences of electron carrier participating in the process of electron transport with different electron acceptors (i. e. , oxygen, AQS, Fe-EDTA and HFO) were investigated using respiratory inhibitors. The results suggested that similar respiratory chain components were involved in the reducing process of oxygen and Fe-EDTA, including dehydrogenase, quinones and cytochromes b-c. In comparison, only dehydrogenase was found to participate in the reduction of AQS and HFO. In conclusion, different electron transport pathways may be employed by strain SgZ-2 between insoluble and soluble electron acceptors or among soluble electron acceptors. Preliminary models of electron transport pathway with four electron acceptors were proposed for strain SgZ-2, and the study of electron transport mechanism was explored to the genus Fontibacter. All the results from this study are expected to help understand the electron transport properties and the environmental behavior of the genus Fontibacter.

  9. Phytochemical, spectroscopic and density functional theory study of Diospyrin, and non-bonding interactions of Diospyrin with atmospheric gases.

    PubMed

    Fazl-i-Sattar; Ullah, Zakir; Ata-ur-Rahman; Rauf, Abdur; Tariq, Muhammad; Tahir, Asif Ali; Ayub, Khurshid; Ullah, Habib

    2015-04-15

    Density functional theory (DFT) and phytochemical study of a natural product, Diospyrin (DO) have been carried out. A suitable level of theory was developed, based on correlating the experimental and theoretical data. Hybrid DFT method at B3LYP/6-31G (d,p) level of theory is employed for obtaining the electronic, spectroscopic, inter-molecular interaction and thermodynamic properties of DO. The exact structure of DO is confirmed from the nice validation of the theory and experiment. Non-covalent interactions of DO with different atmospheric gases such as NH3, CO2, CO, and H2O were studied to find out its electroactive nature. The experimental and predicted geometrical parameters, IR and UV-vis spectra (B3LYP/6-31+G (d,p) level of theory) show excellent correlation. Inter-molecular non-bonding interaction of DO with atmospheric gases is investigated through geometrical parameters, electronic properties, charge analysis, and thermodynamic parameters. Electronic properties include, ionization potential (I.P.), electron affinities (E.A.), electrostatic potential (ESP), density of states (DOS), HOMO, LUMO, and band gap. All these characterizations have corroborated each other and confirmed the presence of non-covalent nature in DO with the mentioned gases. Copyright © 2015 Elsevier B.V. All rights reserved.

  10. Formation of W(3)A(1) electron-transferring flavoprotein (ETF) hydroquinone in the trimethylamine dehydrogenase x ETF protein complex.

    PubMed

    Jang, M H; Scrutton, N S; Hille, R

    2000-04-28

    The electron-transferring flavoprotein (ETF) from Methylophilus methylotrophus (sp. W(3)A(1)) exhibits unusual oxidation-reduction properties and can only be reduced to the level of the semiquinone under most circumstances (including turnover with its physiological reductant, trimethylamine dehydrogenase (TMADH), or reaction with strong reducing reagents such as sodium dithionite). In the present study, we demonstrate that ETF can be reduced fully to its hydroquinone form both enzymatically and chemically when it is in complex with TMADH. Quantitative titration of the TMADH x ETF protein complex with sodium dithionite shows that a total of five electrons are taken up by the system, indicating that full reduction of ETF occurs within the complex. The results indicate that the oxidation-reduction properties of ETF are perturbed upon binding to TMADH, a conclusion further supported by the observation of a spectral change upon formation of the TMADH x ETF complex that is due to a change in the environment of the FAD of ETF. The results are discussed in the context of ETF undergoing a conformational change during formation of the TMADH x ETF electron transfer complex, which modulates the spectral and oxidation-reduction properties of ETF such that full reduction of the protein can take place.

  11. Research of the Electron Cyclotron Emission with Vortex Property excited by high power high frequency Gyrotron

    NASA Astrophysics Data System (ADS)

    Goto, Yuki; Kubo, Shin; Tsujimura, Tohru; Takubo, Hidenori

    2017-10-01

    Recently, it has been shown that the radiation from a single electron in cyclotron motion has vortex property. Although the cyclotron emission exists universally in nature, the vortex property has not been featured because this property is normally cancelled out due to the randomness in gyro-phase of electrons and the development of detection of the vortex property has not been well motivated. In this research, we are developing a method to generate the vortex radiation from electrons in cyclotron motion with controlled gyro-phase. Electron that rotates around the uniform static magnetic field is accelerated by right-hand circular polarized (RHCP) radiation resonantly when the cyclotron frequency coincides with the applied RHCP radiation frequency. A large number of electrons can be coherently accelerated in gyro-phase by a RHCP high power radiation so that these electrons can radiate coherent emission with vortex feature. We will show that vortex radiation created by purely rotating electrons for the first time.

  12. The Effect of Microstructure On Transport Properties of Porous Electrodes

    NASA Astrophysics Data System (ADS)

    Peterson, Serena W.

    The goal of this work is to further understand the relationships between porous electrode microstructure and mass transport properties. This understanding allows us to predict and improve cell performance from fundamental principles. The investigated battery systems are the widely used rechargeable Li-ion battery and the non-rechargeable alkaline battery. This work includes three main contributions in the battery field listed below. Direct Measurement of Effective Electronic Transport in Porous Li-ion Electrodes. An accurate assessment of the electronic conductivity of electrodes is necessary for understanding and optimizing battery performance. The bulk electronic conductivity of porous LiCoO2-based cathodes was measured as a function of porosity, pressure, carbon fraction, and the presence of an electrolyte. The measurements were performed by delamination of thin-film electrodes from their aluminum current collectors and by use of a four-line probe. Imaging and Correlating Microstructure To Conductivity. Transport properties of porous electrodes are strongly related to microstructure. An experimental 3D microstructure is needed not only for computation of direct transport properties, but also for a detailed electrode microstructure characterization. This work utilized X-ray tomography and focused ion beam (FIB)/scanning electron microscopy (SEM) to obtain the 3D structures of alkaline battery cathodes. FIB/SEM has the advantage of detecting carbon additives; thus, it was the main tomography tool employed. Additionally, protocols and techniques for acquiring, processing and segmenting series of FIB/SEM images were developed as part of this work. FIB/SEM images were also used to correlate electrodes' microstructure to their respective conductivities for both Li-ion and alkaline batteries. Electrode Microstructure Metrics and the 3D Stochastic Grid Model. A detailed characterization of microstructure was conducted in this work, including characterization of the volume fraction, nearest neighbor probability, domain size distribution, shape factor, and Fourier transform coefficient. These metrics are compared between 2D FIB/SEM, 3D FIB/SEM and X-ray structures. Among those metrics, the first three metrics are used as a basis for SG model parameterization. The 3D stochastic grid (SG) model is based on Monte Carlo techniques, in which a small set of fundamental inter-domain parameters are used to generate structures. This allows us to predict electrode microstructure and its effects on both electronic and ionic properties.

  13. Field electron emission from diamond and related films synthesized by plasma enhanced chemical vapor deposition

    NASA Astrophysics Data System (ADS)

    Lu, Xianfeng

    The focus of this thesis is the study of the field electron emission (FEE) of diamond and related films synthesized by plasma enhanced chemical vapor deposition. The diamond and related films with different morphologies and compositions were prepared in a microwave plasma-enhanced chemical vapor deposition (CVD) reactor and a hot filament CVD reactor. Various analytical techniques including scanning electron microscopy (SEM), atomic force microscopy (AFM), and Raman spectroscopy were employed to characterize the surface morphology and chemical composition. The influence of surface morphology on the field electron emission property of diamond films was studied. The emission current of well-oriented microcrystalline diamond films is relatively small compared to that of randomly oriented microcrystalline diamond films. Meanwhile, the nanocrystalline diamond film has demonstrated a larger emission current than microcrystalline diamond films. The nanocone structure significantly improves the electron emission current of diamond films due to its strong field enhancement effect. The sp2 phase concentration also has significant influence on the field electron emission property of diamond films. For the diamond films synthesized by gas mixture of hydrogen and methane, their field electron emission properties were enhanced with the increase of methane concentration. The field electron emission enhancement was attributed to the increase of sp2 phase concentration, which increases the electrical conductivity of diamond films. For the diamond films synthesized through graphite etching, the growth rate and nucleation density of diamond films increase significantly with decreasing hydrogen flow rate. The field electron emission properties of the diamond films were also enhanced with the decrease of hydrogen flow rate. The field electron emission enhancement can be also attributed to the increase of the sp 2 phase concentration. In addition, the deviation of the experimental Fowler-Nordheim (F-N) plot from a straight line was observed for graphitic nanocone films. The deviation can be mainly attributed to the nonuniform field enhancement factor of the graphitic nanocones. In low macroscopic electric field regions, electrons are emitted mainly from nanocone or nanocones with the largest field enhancement factor, which corresponds to the smallest slope magnitude. With the increase of electric field, nanocones with small field enhancement factors also contribute to the emission current, which results in a reduced average field enhancement factor and therefore a large slope magnitude.

  14. Extremely large magnetoresistance and Kohler's rule in PdSn 4 : A complete study of thermodynamic, transport, and band-structure properties

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

    Jo, Na Hyun; Wu, Yun; Wang, Lin-Lin

    The recently discovered material PtSn 4 is known to exhibit extremely large magnetoresistance (XMR) that also manifests Dirac arc nodes on the surface. PdSn 4 is isostructural to PtSn 4 with the same electron count. Here, we report on the physical properties of high-quality single crystals of PdSn 4 including specific heat, temperature- and magnetic-field-dependent resistivity and magnetization, and electronic band-structure properties obtained from angle-resolved photoemission spectroscopy (ARPES). We observe that PdSn 4 has physical properties that are qualitatively similar to those of PtSn 4 , but find also pronounced differences. Importantly, the Dirac arc node surface state of PtSnmore » 4 is gapped out for PdSn 4. By comparing these similar compounds, we address the origin of the extremely large magnetoresistance in PdSn 4 and PtSn 4; based on detailed analysis of the magnetoresistivity ρ ( H , T ) , we conclude that neither the carrier compensation nor the Dirac arc node surface state are the primary reason for the extremely large magnetoresistance. On the other hand, we also find that, surprisingly, Kohler's rule scaling of the magnetoresistance, which describes a self-similarity of the field-induced orbital electronic motion across different length scales and is derived for a simple electronic response of metals to an applied magnetic field is obeyed over the full range of temperatures and field strengths that we explore.« less

  15. Extremely large magnetoresistance and Kohler's rule in PdSn 4 : A complete study of thermodynamic, transport, and band-structure properties

    DOE PAGES

    Jo, Na Hyun; Wu, Yun; Wang, Lin-Lin; ...

    2017-10-27

    The recently discovered material PtSn 4 is known to exhibit extremely large magnetoresistance (XMR) that also manifests Dirac arc nodes on the surface. PdSn 4 is isostructural to PtSn 4 with the same electron count. Here, we report on the physical properties of high-quality single crystals of PdSn 4 including specific heat, temperature- and magnetic-field-dependent resistivity and magnetization, and electronic band-structure properties obtained from angle-resolved photoemission spectroscopy (ARPES). We observe that PdSn 4 has physical properties that are qualitatively similar to those of PtSn 4 , but find also pronounced differences. Importantly, the Dirac arc node surface state of PtSnmore » 4 is gapped out for PdSn 4. By comparing these similar compounds, we address the origin of the extremely large magnetoresistance in PdSn 4 and PtSn 4; based on detailed analysis of the magnetoresistivity ρ ( H , T ) , we conclude that neither the carrier compensation nor the Dirac arc node surface state are the primary reason for the extremely large magnetoresistance. On the other hand, we also find that, surprisingly, Kohler's rule scaling of the magnetoresistance, which describes a self-similarity of the field-induced orbital electronic motion across different length scales and is derived for a simple electronic response of metals to an applied magnetic field is obeyed over the full range of temperatures and field strengths that we explore.« less

  16. Defective TiO2 with oxygen vacancies: synthesis, properties and photocatalytic applications

    NASA Astrophysics Data System (ADS)

    Pan, Xiaoyang; Yang, Min-Quan; Fu, Xianzhi; Zhang, Nan; Xu, Yi-Jun

    2013-04-01

    Titanium dioxide (TiO2), as an important semiconductor metal oxide, has been widely investigated in the field of photocatalysis. The properties of TiO2, including its light absorption, charge transport and surface adsorption, are closely related to its defect disorder, which in turn plays a significant role in the photocatalytic performance of TiO2. Among all the defects identified in TiO2, oxygen vacancy is one of the most important and is supposed to be the prevalent defect in many metal oxides, which has been widely investigated both by theoretical calculations and experimental characterizations. Here, we give a short review on the existing strategies for the synthesis of defective TiO2 with oxygen vacancies, and the defect related properties of TiO2 including structural, electronic, optical, dissociative adsorption and reductive properties, which are intimately related to the photocatalytic performance of TiO2. In particular, photocatalytic applications with regard to defective TiO2 are outlined. In addition, we offer some perspectives on the challenge and new direction for future research in this field. We hope that this tutorial minireview would provide some useful contribution to the future design and fabrication of defective semiconductor-based nanomaterials for diverse photocatalytic applications.Titanium dioxide (TiO2), as an important semiconductor metal oxide, has been widely investigated in the field of photocatalysis. The properties of TiO2, including its light absorption, charge transport and surface adsorption, are closely related to its defect disorder, which in turn plays a significant role in the photocatalytic performance of TiO2. Among all the defects identified in TiO2, oxygen vacancy is one of the most important and is supposed to be the prevalent defect in many metal oxides, which has been widely investigated both by theoretical calculations and experimental characterizations. Here, we give a short review on the existing strategies for the synthesis of defective TiO2 with oxygen vacancies, and the defect related properties of TiO2 including structural, electronic, optical, dissociative adsorption and reductive properties, which are intimately related to the photocatalytic performance of TiO2. In particular, photocatalytic applications with regard to defective TiO2 are outlined. In addition, we offer some perspectives on the challenge and new direction for future research in this field. We hope that this tutorial minireview would provide some useful contribution to the future design and fabrication of defective semiconductor-based nanomaterials for diverse photocatalytic applications. Electronic supplementary information (ESI) available. See DOI: 10.1039/c3nr00476g

  17. Spectroscopic Ellipsometry Studies of Ag and ZnO Thin Films and Their Interfaces for Thin Film Photovoltaics

    NASA Astrophysics Data System (ADS)

    Sainju, Deepak

    Many modern optical and electronic devices, including photovoltaic devices, consist of multilayered thin film structures. Spectroscopic ellipsometry (SE) is a critically important characterization technique for such multilayers. SE can be applied to measure key parameters related to the structural, optical, and electrical properties of the components of multilayers with high accuracy and precision. One of the key advantages of this non-destructive technique is its capability of monitoring the growth dynamics of thin films in-situ and in real time with monolayer level precision. In this dissertation, the techniques of SE have been applied to study the component layer materials and structures used as back-reflectors and as the transparent contact layers in thin film photovoltaic technologies, including hydrogenated silicon (Si:H), copper indium-gallium diselenide (CIGS), and cadmium telluride (CdTe). The component layer materials, including silver and both intrinsic and doped zinc oxide, are fabricated on crystalline silicon and glass substrates using magnetron sputtering techniques. These thin films are measured in-situ and in real time as well as ex-situ by spectroscopic ellipsometry in order to extract parameters related to the structural properties, such as bulk layer thickness and surface roughness layer thickness and their time evolution, the latter information specific to real time measurements. The index of refraction and extinction coefficient or complex dielectric function of a single unknown layer can also be obtained from the measurement versus photon energy. Applying analytical expressions for these optical properties versus photon energy, parameters that describe electronic transport, such as electrical resistivity and electron scattering time, can be extracted. The SE technique is also performed as the sample is heated in order to derive the effects of annealing on the optical properties and derived electrical transport parameters, as well as the intrinsic temperature dependence of these properties and parameters. One of the major achievements of this dissertation research is the characterization of the thickness and optical properties of the interface layer formed between the silver and zinc oxide layers in a back-reflector structure used in thin film photovoltaics. An understanding of the impact of these thin film material properties on solar cell device performance has been complemented by applying reflectance and transmittance spectroscopy as well as simulations of cell performance.

  18. Curie temperature behavior in half-metallic ferromagnetic double perovskites within the electronic correlation picture

    NASA Astrophysics Data System (ADS)

    Estrada, F.; Guzmán, E. J.; Navarro, O.; Avignon, M.

    2018-05-01

    The half-metallic ferromagnetic compound Sr2FeMoO6 is considered a fundamental material to understand the role of electronic parameters controlling the half-metallic ground state and high Curie temperature in double perovskite. We present an electronic approach using the Green's function technique and the renormalization perturbation expansion method to study the thermodynamical properties of double perovskites. The model is based on a correlated electron picture with localized Fe spins and conduction electrons interacting with the local spins via a double-exchange-type mechanism. Electron correlations within the conduction band are also included in order to study the Curie temperature TC. Our results show an increases of TC by increasing the carrier density in La-doped Sr2FeMoO6 compounds in contrast to the case of uncorrelated itinerant electrons.

  19. Structural evolution and electronic properties of n-type doped hydrogenated amorphous silicon thin films

    NASA Astrophysics Data System (ADS)

    He, Jian; Li, Wei; Xu, Rui; Qi, Kang-Cheng; Jiang, Ya-Dong

    2011-12-01

    The relationship between structure and electronic properties of n-type doped hydrogenated amorphous silicon (a-Si:H) thin films was investigated. Samples with different features were prepared by plasma enhanced chemical vapor deposition (PECVD) at various substrate temperatures. Raman spectroscopy and Fourier transform infrared (FTIR) spectroscopy were used to evaluate the structural evolution, meanwhile, electronic-spin resonance (ESR) and optical measurement were applied to explore the electronic properties of P-doped a-Si:H thin films. Results reveal that the changes in materials structure affect directly the electronic properties and the doping efficiency of dopant.

  20. Electromagnetic interaction of spacecraft with ambient environment

    NASA Astrophysics Data System (ADS)

    Ku, Hwar-Ching; Silver, David M.

    1993-01-01

    A model of the midcourse space experiment (MSX) spacecraft and its electromagnetic environment has been developed using the potential of large spacecraft in the Auroral region (POLAR) code. The geometric model has a resolution of 0.341 meters and uses six materials to simulate the electrical surface properties of MSX. The vehicle model includes features such as the major instruments, electronic boxes, radiators, a dewar and open bay, a booster attachment ring, and three different orientations of the solar panels. The electron and ion composition and temperature environment are modeled as a function of the solar activity. Additional parameters include the ram-wake orientation, the hot electron spectrum, day-night-twilight variations, latitudinal variations, and solar panel voltage biasing. Nominal low spacecraft charging cases are described. Calculation with a high peak energetic electron flux produces a ground potential of -180 volts and differential charging as high as 66 volts.

  1. Electron photodetachment from gas phase peptide dianions. Relation with optical absorption properties.

    PubMed

    Joly, Laure; Antoine, Rodolphe; Broyer, Michel; Lemoine, Jérôme; Dugourd, Philippe

    2008-02-07

    Electron detachment from peptide dianions is studied as a function of the laser wavelength. The first step for the detachment is a resonant electronic excitation of the dianions. Electronic excitation spectra are reported for three peptides, including gramicidin. A comparative study of the detachment yield for 13 peptides was performed at 260 nm and at 220 nm. At 260 nm, the detachment yield is mainly driven by the sum of the absorption coefficients of the aromatic amino acids that are contained in the peptide. At 220 nm, no direct relation is observed between the electron photodetachement yields and the sum of absorption efficiencies. At this wavelength, the sequence and the structure of the peptide may have an influence on the photodetachment process.

  2. Challenges in Optical Emission Spectroscopy

    NASA Astrophysics Data System (ADS)

    Siepa, Sarah; Berger, Birk; Schulze, Julian; Schuengel, Edmund; von Keudell, Achim

    2016-09-01

    Collisional-radiative models (CRMs) are widely used to investigate plasma properties such as electron density, electron temperature and the form of the electron energy distribution function. In this work an extensive CRM for argon is presented, which models 30 excited states and various kinds of processes including electron impact excitation/de-excitation, radiation and radiation trapping. The CRM is evaluated in several test cases, i.e. inductively and capacitively coupled plasmas at various pressures, powers/voltages and gas admixtures. Deviations are found between modelled and measured spectra. The escape factor as a means of describing radiation trapping is discussed as well as the cross section data for electron impact processes. This work was supported by the Ruhr University Research School PLUS, funded by Germany's Excellence Initiative [DFG GSC 98/3].

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

    Le, Hai P.; Cambier, Jean -Luc

    Here, we present a numerical model and a set of conservative algorithms for Non-Maxwellian plasma kinetics with inelastic collisions. These algorithms self-consistently solve for the time evolution of an isotropic electron energy distribution function interacting with an atomic state distribution function of an arbitrary number of levels through collisional excitation, deexcitation, as well as ionization and recombination. Electron-electron collisions, responsible for thermalization of the electron distribution, are also included in the model. The proposed algorithms guarantee mass/charge and energy conservation in a single step, and is applied to the case of non-uniform gridding of the energy axis in the phasemore » space of the electron distribution function. Numerical test cases are shown to demonstrate the accuracy of the method and its conservation properties.« less

  4. Complex basis functions for molecular resonances: Methodology and applications

    NASA Astrophysics Data System (ADS)

    White, Alec; McCurdy, C. William; Head-Gordon, Martin

    The computation of positions and widths of metastable electronic states is a challenge for molecular electronic structure theory because, in addition to the difficulty of the many-body problem, such states obey scattering boundary conditions. These resonances cannot be addressed with naïve application of traditional bound state electronic structure theory. Non-Hermitian electronic structure methods employing complex basis functions is one way that we may rigorously treat resonances within the framework of traditional electronic structure theory. In this talk, I will discuss our recent work in this area including the methodological extension from single determinant SCF-based approaches to highly correlated levels of wavefunction-based theory such as equation of motion coupled cluster and many-body perturbation theory. These approaches provide a hierarchy of theoretical methods for the computation of positions and widths of molecular resonances. Within this framework, we may also examine properties of resonances including the dependence of these parameters on molecular geometry. Some applications of these methods to temporary anions and dianions will also be discussed.

  5. First principles study of carbon nanostructures, transition metal dichalcogenides, and magnetoelectric interfaces

    NASA Astrophysics Data System (ADS)

    Hammouri, Mahmoud

    Perovskite oxides such as lead zirconate titanate, lanthanum manganite and two dimensional, atomically thick materials such as graphene, carbon nanotubes, graphene nanoribbon, and transition-metal dichalcogenides (TMDs) received intensive attention due to their electronic, magnetic, and transport properties. Understanding the properties and structure of these materials in solid state is a longstanding scientific challenge, especially for experimentalists. Using state-of-the-art density functional theory, different properties can be explained with an excellent match with experiments. This thesis presents an Ab initio density functional theory study of the electronic, magnetic, and transport properties of nanostructure systems. Nanostructures studied in this thesis include graphene, carbon nanotubes, graphene nanoribbons, zirconium disulfide, and La0.67Sr0.33MnO3/PbZr 02 Ti0.8O3 (LSMO/PZT) (100) interface. I investigated the mechanism of chemical functionalization of the side walls of carbon nanotubes by benzyne molecules. Binding energies, geometries, and electronic structure changes due to this functionalization are examined in detail. The binding energies between benzyne molecules and carbon nanotubes are found to be inversely proportional to nanotube diameter. We also studied the properties of graphene nanoribbons under compressions. Our study showed that the band gaps of graphene nanoribbons were strongly affected by applied compression. In addition, we found that the effect of compression has a strong influence on the IV-characteristic. We also investigated the effect of uniaxial strain on the electronic and magnetic properties of zirconium disulfide nanoribbons. Our calculation showed that the magnetization of zirconium disulfide nanoribbons can be switched on and off by the applied strain. In the last part, we studied the properties of the interface between two perovskite oxides, lead zirconate titanate and lanthanum strontium manganite. Our study demonstrated that the magnetoelectric coupling observed at this interface can be explained by the magnetic reconstruction of lanthanum strontium manganite.

  6. Hierarchical Heterogeneity at the CeO x –TiO 2 Interface: Electronic and Geometric Structural Influence on the Photocatalytic Activity of Oxide on Oxide Nanostructures

    DOE PAGES

    Luo, Si; Nguyen-Phan, Thuy-Duong; Johnston-Peck, Aaron C.; ...

    2015-01-13

    Mixed oxide interfaces are critical for delivering active components of demanding catalytic processes such as the photo-catalytic splitting of water. We have studied CeO xTiO₂ catalysts with low ceria loadings of 1 wt%, 3 wt% and 6 wt% that were prepared with wet impregnation methods to favor a strong interaction between CeO x and TiO₂. In these materials the interfaces between CeO x-TiO₂ have been sequentially loaded (1%, 3% and 6%), with and without Pt (0.5 wt%). The structure and properties of the catalysts were characterized using several X-ray and electron based techniques including XRD, XPS, UPS, NEXAFS, UV-Vis andmore » HR-STEM/STEM-EELS, to unravel the local morphology, bulk structure, surface states and electronic structure. The combination of all these techniques allow us to analyze in a systematic way the complete structural and electronic properties that prevail at the CeO x-TiO₂ interface. Fluorite structured nano crystallites of ceria on anatase-structured titania were identified by both XRD and NEXAFS. A sequential increasing of the CeO x loading led to the formation of clusters, then plates and finally nano particles in a hierarchical manner on the TiO₂ support. The electronic structures of these catalysts indicate that the interaction between TiO₂ and CeO₂ is closely related to the local morphology of nanostructured CeO₂. Ce³⁺ cations were detected at the surface of CeO₂ and at the interface of the two oxides. In addition, the titania is perturbed by the interaction with ceria and also with Pt. The photocatalytic activity for the splitting of H₂O using UV light was measured for these materials and correlated with our understanding of the electronic and structural properties. Optimal catalytic performance and photo response results were found for the 1 wt% CeO x-TiO₂ catalyst where low dimensional geometry of the ceria provided ideal electronic and geometrical properties. The structural and electronic properties of the interface were critical for the photocatalytic performance of this mixed-oxide nanocatalyst system.« less

  7. Progress on Electronic and Optoelectronic Devices of 2D Layered Semiconducting Materials.

    PubMed

    Wang, Feng; Wang, Zhenxing; Jiang, Chao; Yin, Lei; Cheng, Ruiqing; Zhan, Xueying; Xu, Kai; Wang, Fengmei; Zhang, Yu; He, Jun

    2017-09-01

    2D layered semiconducting materials (2DLSMs) represent the thinnest semiconductors, holding many novel properties, such as the absence of surface dangling bonds, sizable band gaps, high flexibility, and ability of artificial assembly. With the prospect of bringing revolutionary opportunities for electronic and optoelectronic applications, 2DLSMs have prospered over the past twelve years. From materials preparation and property exploration to device applications, 2DLSMs have been extensively investigated and have achieved great progress. However, there are still great challenges for high-performance devices. In this review, we provide a brief overview on the recent breakthroughs in device optimization based on 2DLSMs, particularly focussing on three aspects: device configurations, basic properties of channel materials, and heterostructures. The effects from device configurations, i.e., electrical contacts, dielectric layers, channel length, and substrates, are discussed. After that, the affect of the basic properties of 2DLSMs on device performance is summarized, including crystal defects, crystal symmetry, doping, and thickness. Finally, we focus on heterostructures based on 2DLSMs. Through this review, we try to provide a guide to improve electronic and optoelectronic devices of 2DLSMs for achieving practical device applications in the future. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  8. Study on optoelectronic properties of Spiro-CN for developing an efficient OLED

    NASA Astrophysics Data System (ADS)

    Mishra, Ashok Kumar

    2018-05-01

    There are a class of organic molecules and polymers which exhibit semiconductor behavior because of nearly free conjugate π-electrons. Hopping of these electrons in molecules forms different excited singlet and triplet states named as excitons. Some of these organic molecules can be set to emit photons by triplet-singlet excitonic transition via a process called Thermally Activated Delayed Fluorescence (TADF) which is exploited for designing the Organic Light Emitting diode (OLED.) Spiro-CN (spirobifluorene skeletons) Spiro is one of these reported noble metal-free TADF molecules which offers unique optical and electronic properties arising from the efficient transition and reverse intersystem crossing between the lowest singlet (S) and triplet (T) excited states. Its ability to harvest triplet excitons for fluorescence through facilitated reverse intersystem crossing (T→S) could directly impact their properties and performances, which is attractive for a wide variety of low-cost optoelectronic device. In the present study, the Spiro-CN compounds have been taken up for the investigation of various optoelectronic properties including the thermally activated delayed fluorescence (TADF) by using the Koopmans Method and Density Functional Theory. The present study discusses the utility of the Spiro-CN organic semiconductor as a suitable TADF material essential for developing an efficient Organic Light Emitting Diode (OLED).

  9. Shape-dependent electronic properties of blue phosphorene nano-flakes

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

    Bhatia, Pradeep; Swaroop, Ram; Kumar, Ashok, E-mail: ashok@cup.ac.in

    In recent year’s considerable attention has been given to the first principles method for modifying and controlling electronic properties of nano-materials. We performed DFT-based calculations on the electronic properties of zigzag-edged nano-flakes of blue phosphorene with three possible shapes namely rectangular, triangular and hexagonal. We observed that HOMO-LUMO gap of zigzag phosphorene nano-flakes with different shapes is ∼2.9 eV with H-passivations and ∼0.7 – 1.2 eV in pristine cases. Electronic properties of blue phosphorene nano-flakes show the strong dependence on their shape. We observed that distributions of molecular orbitals were strongly affected by the different shapes. Zigzag edged considered nanostructuresmore » are non-magnetic and semiconducting in nature. The shape dependent electronic properties may find applications in tunable nano-electronics.« less

  10. Nanoionic devices: Interface nanoarchitechtonics for physical property tuning and enhancement

    NASA Astrophysics Data System (ADS)

    Tsuchiya, Takashi; Terabe, Kazuya; Yang, Rui; Aono, Masakazu

    2016-11-01

    Nanoionic devices have been developed to generate novel functions overcoming limitations of conventional materials synthesis and semiconductor technology. Various physical properties can be tuned and enhanced by local ion transport near the solid/solid interface. Two electronic carrier doping methods can be used to achieve extremely high-density electronic carriers: one is electrostatic carrier doping using an electric double layer (EDL); the other is electrochemical carrier doping using a redox reaction. Atomistic restructuring near the solid/solid interface driven by a DC voltage, namely, interface nanoarchitechtonics, has huge potential. For instance, the use of EDL enables high-density carrier doping in potential superconductors, which can hardly accept chemical doping, in order to achieve room-temperature superconductivity. Optical bandgap and photoluminescence can be controlled for various applications including smart windows and biosensors. In situ tuning of magnetic properties is promising for low-power-consumption spintronics. Synaptic plasticity in the human brain is achieved in neuromorphic devices.

  11. Electronic properties of T graphene-like C-BN sheets: A density functional theory study

    NASA Astrophysics Data System (ADS)

    Majidi, R.

    2015-11-01

    We have used density functional theory to study the electronic properties of T graphene-like C, C-BN and BN sheets. The planar T graphene with metallic property has been considered. The results show that the presence of BN has a considerable effect on the electronic properties of T graphene. The T graphene-like C-BN and BN sheets show semiconducting properties. The energy band gap is increased by enhancing the number of BN units. The possibility of opening and controlling band gap opens the door for T graphene in switchable electronic devices.

  12. `Twisted' electrons

    NASA Astrophysics Data System (ADS)

    Larocque, Hugo; Kaminer, Ido; Grillo, Vincenzo; Leuchs, Gerd; Padgett, Miles J.; Boyd, Robert W.; Segev, Mordechai; Karimi, Ebrahim

    2018-04-01

    Electrons have played a significant role in the development of many fields of physics during the last century. The interest surrounding them mostly involved their wave-like features prescribed by the quantum theory. In particular, these features correctly predict the behaviour of electrons in various physical systems including atoms, molecules, solid-state materials, and even in free space. Ten years ago, new breakthroughs were made, arising from the new ability to bestow orbital angular momentum (OAM) to the wave function of electrons. This quantity, in conjunction with the electron's charge, results in an additional magnetic property. Owing to these features, OAM-carrying, or twisted, electrons can effectively interact with magnetic fields in unprecedented ways and have motivated materials scientists to find new methods for generating twisted electrons and measuring their OAM content. Here, we provide an overview of such techniques along with an introduction to the exciting dynamics of twisted electrons.

  13. Frontiers of in situ electron microscopy

    DOE PAGES

    Zheng, Haimei; Zhu, Yimei; Meng, Shirley Ying

    2015-01-01

    In situ transmission electron microscopy (TEM) has become an increasingly important tool for materials characterization. It provides key information on the structural dynamics of a material during transformations and the correlation between structure and properties of materials. With the recent advances in instrumentation, including aberration corrected optics, sample environment control, the sample stage, and fast and sensitive data acquisition, in situ TEM characterization has become more and more powerful. In this article, a brief review of the current status and future opportunities of in situ TEM is included. It also provides an introduction to the six articles covered by inmore » this issue of MRS Bulletin explore the frontiers of in situ electron microscopy, including liquid and gas environmental TEM, dynamic four-dimensional TEM, nanomechanics, ferroelectric domain switching studied by in situ TEM, and state-of-the-art atomic imaging of light elements (i.e., carbon atoms) and individual defects.« less

  14. Electronic properties with and without electron-phonon coupling

    NASA Astrophysics Data System (ADS)

    Allen, Philip

    To decent approximation, electronic properties P of solids have a temperature dependence of the type ΔP(T) = Σ (dP/dωi) [ni(T) +1/2], where ωi is the frequency of the ith vibrational normal mode, and ni is the Bose-Einstein equilibrium occupation of the mode. The coupling constant (dP/dωi) comes from electron-phonon interactions. At T =0, the ``1/2'' gives the zero-point electron-phonon renormalization of the property P, and at T>ΘD, the total shift ΔP becomes linear in T, extrapolating toward ΔP =0 at T =0. This form of T-dependence arises from the adiabatic or Born-Oppenheimer approximation, where electrons essentially ``don't notice'' the time-dependence of thermal lattice fluctuations. In other words, the leading order theory for P is ΔP(T) = Σ (d2P/duiduj), responding to the thermal average mean square lattice displacement, as if it were static. There are two situations where non-adiabatic effects alter things. (1) In metals at low T, the thermal smearing kBT of the sharp Fermi edge gets small (ωi <

  15. Ab Initio Study of Electronic Excitation Effects on SrTiO 3

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

    Zhao, Shijun; Zhang, Yanwen; Weber, William J.

    Interaction of energetic ions or lasers with solids often induces electronic excitations that may modify material properties significantly. In this study, effects of electronic excitations on strontium titanate SrTiO 3 (STO) are investigated based on first-principles calculations. The lattice structure, electronic properties, lattice vibrational frequencies, and dynamical stabilities are studied in detail. The results suggest that electronic excitation induces charge redistribution that is mainly observed in Ti–O bonds. The electronic band gap increases with increasing electronic excitation, as excitation mainly induces depopulation of Ti 3d states. Phonon analysis indicates that there is a large phonon band gap induced by electronicmore » excitation because of the changes in the vibrational properties of Ti and O atoms. In addition, a new peak appears in the phonon density of states with imaginary frequencies, an indication of lattice instability. Further dynamics simulations confirm that STO undergoes transition to an amorphous structure under strong electronic excitations. In conclusion, the optical properties of STO under electronic excitation are consistent with the evolution of atomic and electronic structures, which suggests a possibility to probe the properties of STO in nonequilibrium state using optical measurement.« less

  16. Ab Initio Study of Electronic Excitation Effects on SrTiO 3

    DOE PAGES

    Zhao, Shijun; Zhang, Yanwen; Weber, William J.

    2017-11-14

    Interaction of energetic ions or lasers with solids often induces electronic excitations that may modify material properties significantly. In this study, effects of electronic excitations on strontium titanate SrTiO 3 (STO) are investigated based on first-principles calculations. The lattice structure, electronic properties, lattice vibrational frequencies, and dynamical stabilities are studied in detail. The results suggest that electronic excitation induces charge redistribution that is mainly observed in Ti–O bonds. The electronic band gap increases with increasing electronic excitation, as excitation mainly induces depopulation of Ti 3d states. Phonon analysis indicates that there is a large phonon band gap induced by electronicmore » excitation because of the changes in the vibrational properties of Ti and O atoms. In addition, a new peak appears in the phonon density of states with imaginary frequencies, an indication of lattice instability. Further dynamics simulations confirm that STO undergoes transition to an amorphous structure under strong electronic excitations. In conclusion, the optical properties of STO under electronic excitation are consistent with the evolution of atomic and electronic structures, which suggests a possibility to probe the properties of STO in nonequilibrium state using optical measurement.« less

  17. Privacy Perspectives for Online Searchers: Confidentiality with Confidence?

    ERIC Educational Resources Information Center

    Duberman, Josh; Beaudet, Michael

    2000-01-01

    Presents issues and questions involved in online privacy from the information professional's perspective. Topics include consumer concerns; query confidentiality; securing computers from intrusion; electronic mail; search engines; patents and intellectual property searches; government's role; Internet service providers; database mining; user…

  18. Hydration effects on the electronic properties of eumelanin building blocks

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

    Assis Oliveira, Leonardo Bruno; Departamento de Física - CEPAE, Universidade Federal de Goiás, 74690-900 Goiânia, GO; Escola de Ciências Exatas e da Computação, Pontifícia Universidade Católica de Goiás, 74605-010 Goiânia, GO

    2016-08-28

    Theoretical results for the electronic properties of eumelanin building blocks in the gas phase and water are presented. The building blocks presently investigated include the monomeric species DHI (5,6-dihydroxyindole) or hydroquinone (HQ), DHICA (5,6-dihydroxyindole-2-carboxylic acid), indolequinone (IQ), quinone methide (MQ), two covalently bonded dimers [HM ≡ HQ + MQ and IM ≡ IQ + MQ], and two tetramers [HMIM ≡ HQ + IM, IMIM ≡ IM + IM]. The electronic properties in water were determined by carrying out sequential Monte Carlo/time dependent density functional theory calculations. The results illustrate the role played by hydrogen bonding and electrostatic interactions in themore » electronic properties of eumelanin building blocks in a polar environment. In water, the dipole moments of monomeric species are significantly increased ([54–79]%) relative to their gas phase values. Recently, it has been proposed that the observed enhancement of the higher-energy absorption intensity in eumelanin can be explained by excitonic coupling among eumelanin protomolecules [C.-T. Chen et al., Nat. Commun. 5, 3859 (2014)]. Here, we are providing evidence that for DHICA, IQ, and HMIM, the electronic absorption toward the higher-energy end of the spectrum ([180–220] nm) is enhanced by long-range Coulombic interactions with the water environment. It was verified that by superposing the absorption spectra of different eumelanin building blocks corresponding to the monomers, dimers, and tetramers in liquid water, the behaviour of the experimental spectrum, which is characterised by a nearly monotonic decay from the ultraviolet to the infrared, is qualitatively reproduced. This result is in keeping with a “chemical disorder model,” where the broadband absorption of eumelanin pigments is determined by the superposition of the spectra associated with the monomeric and oligomeric building blocks.« less

  19. Melanin: spin behaviour and implications for bioelectronic devices (Presentation Recording)

    NASA Astrophysics Data System (ADS)

    Meredith, Paul; Sheliakina, Margarita; Mostert, Bernard

    2015-10-01

    The melanins are a broad class of pigmentary macromolecules found through nature that perform a wide range of functions including photo-protection [1]. The most common melanin - the brown, black pigment eumelanin, has been much studied because of its role in melanoma and also for its functional material properties [2]. Synthetic eumelanin has been shown to be photoconductive in the solid state and also possess a water content dependent dark conductivity [3]. It is now well established that these electrical properties arise from hybrid ionic-electronic behaviour, leading to the proposition that melanins could be model biocompatible systems for ion-to-electron transduction in bioelectronics. In my talk, I will discuss the basic science behind these bioelectronics properties - electrical and optical. In this context I will also describe recent electron paramagnetic spin studies which isolate the role of the various chemical moieties responsible for the hybrid ionic-electronic behaviour. I will also highlight preliminary results on prototype melanin-based bioelectronics devices and discuss possible architectures to realise elements such as solid-state switches and transducers. [1] "The physical and chemical properties of eumelanin", P. Meredith and T. Sarna, Pigment Cell Research, 19(6), pp572-594 (2006). [2] "Electronic and optoelectronic materials and devices inspired by nature", P Meredith, C.J. Bettinger, M. Irimia-Vladu, A.B. Mostert and P.E. Schwenn, Reports on Progress in Physics, 76, 034501 (2013). [3] "Is melanin a semiconductor: humidity induced self doping and the electrical conductivity of a biopolymer", A.B. Mostert, B.J. Powell, F.L. Pratt, G.R. Hanson, T. Sarna, I.R. Gentle and P. Meredith, Proceedings of the National Academy of Sciences of the USA, 109(23), 8943-8947 (2012).

  20. Hydration effects on the electronic properties of eumelanin building blocks.

    PubMed

    Assis Oliveira, Leonardo Bruno; L Fonseca, Tertius; Costa Cabral, Benedito J; Coutinho, Kaline; Canuto, Sylvio

    2016-08-28

    Theoretical results for the electronic properties of eumelanin building blocks in the gas phase and water are presented. The building blocks presently investigated include the monomeric species DHI (5,6-dihydroxyindole) or hydroquinone (HQ), DHICA (5,6-dihydroxyindole-2-carboxylic acid), indolequinone (IQ), quinone methide (MQ), two covalently bonded dimers [HM ≡ HQ + MQ and IM ≡ IQ + MQ], and two tetramers [HMIM ≡ HQ + IM, IMIM ≡ IM + IM]. The electronic properties in water were determined by carrying out sequential Monte Carlo/time dependent density functional theory calculations. The results illustrate the role played by hydrogen bonding and electrostatic interactions in the electronic properties of eumelanin building blocks in a polar environment. In water, the dipole moments of monomeric species are significantly increased ([54-79]%) relative to their gas phase values. Recently, it has been proposed that the observed enhancement of the higher-energy absorption intensity in eumelanin can be explained by excitonic coupling among eumelanin protomolecules [C.-T. Chen et al., Nat. Commun. 5, 3859 (2014)]. Here, we are providing evidence that for DHICA, IQ, and HMIM, the electronic absorption toward the higher-energy end of the spectrum ([180-220] nm) is enhanced by long-range Coulombic interactions with the water environment. It was verified that by superposing the absorption spectra of different eumelanin building blocks corresponding to the monomers, dimers, and tetramers in liquid water, the behaviour of the experimental spectrum, which is characterised by a nearly monotonic decay from the ultraviolet to the infrared, is qualitatively reproduced. This result is in keeping with a "chemical disorder model," where the broadband absorption of eumelanin pigments is determined by the superposition of the spectra associated with the monomeric and oligomeric building blocks.

  1. The Electronic Properties of O-Doped Pure and Sulfur Vacancy-Defect Monolayer WS₂: A First-Principles Study.

    PubMed

    Wang, Weidong; Bai, Liwen; Yang, Chenguang; Fan, Kangqi; Xie, Yong; Li, Minglin

    2018-01-31

    Based on the density functional theory (DFT), the electronic properties of O-doped pure and sulfur vacancy-defect monolayer WS₂ are investigated by using the first-principles method. For the O-doped pure monolayer WS₂, four sizes (2 × 2 × 1, 3 × 3 × 1, 4 × 4 × 1 and 5 × 5 × 1) of supercell are discussed to probe the effects of O doping concentration on the electronic structure. For the 2 × 2 × 1 supercell with 12.5% O doping concentration, the band gap of O-doped pure WS₂ is reduced by 8.9% displaying an indirect band gap. The band gaps in 3 × 3 × 1 and 4 × 4 × 1 supercells are both opened to some extent, respectively, for 5.55% and 3.13% O doping concentrations, while the band gap in 5 × 5 × 1 supercell with 2.0% O doping concentration is quite close to that of the pure monolayer WS₂. Then, two typical point defects, including sulfur single-vacancy (V S ) and sulfur divacancy (V 2S ), are introduced to probe the influences of O doping on the electronic properties of WS₂ monolayers. The observations from DFT calculations show that O doping can broaden the band gap of monolayer WS₂ with V S defect to a certain degree, but weaken the band gap of monolayer WS₂ with V 2S defect. Doping O element into either pure or sulfur vacancy-defect monolayer WS₂ cannot change their band gaps significantly, however, it still can be regarded as a potential method to slightly tune the electronic properties of monolayer WS₂.

  2. Hydration effects on the electronic properties of eumelanin building blocks

    NASA Astrophysics Data System (ADS)

    Assis Oliveira, Leonardo Bruno; L. Fonseca, Tertius; Costa Cabral, Benedito J.; Coutinho, Kaline; Canuto, Sylvio

    2016-08-01

    Theoretical results for the electronic properties of eumelanin building blocks in the gas phase and water are presented. The building blocks presently investigated include the monomeric species DHI (5,6-dihydroxyindole) or hydroquinone (HQ), DHICA (5,6-dihydroxyindole-2-carboxylic acid), indolequinone (IQ), quinone methide (MQ), two covalently bonded dimers [HM ≡ HQ + MQ and IM ≡ IQ + MQ], and two tetramers [HMIM ≡ HQ + IM, IMIM ≡ IM + IM]. The electronic properties in water were determined by carrying out sequential Monte Carlo/time dependent density functional theory calculations. The results illustrate the role played by hydrogen bonding and electrostatic interactions in the electronic properties of eumelanin building blocks in a polar environment. In water, the dipole moments of monomeric species are significantly increased ([54-79]%) relative to their gas phase values. Recently, it has been proposed that the observed enhancement of the higher-energy absorption intensity in eumelanin can be explained by excitonic coupling among eumelanin protomolecules [C.-T. Chen et al., Nat. Commun. 5, 3859 (2014)]. Here, we are providing evidence that for DHICA, IQ, and HMIM, the electronic absorption toward the higher-energy end of the spectrum ([180-220] nm) is enhanced by long-range Coulombic interactions with the water environment. It was verified that by superposing the absorption spectra of different eumelanin building blocks corresponding to the monomers, dimers, and tetramers in liquid water, the behaviour of the experimental spectrum, which is characterised by a nearly monotonic decay from the ultraviolet to the infrared, is qualitatively reproduced. This result is in keeping with a "chemical disorder model," where the broadband absorption of eumelanin pigments is determined by the superposition of the spectra associated with the monomeric and oligomeric building blocks.

  3. Application of calculated NMR parameters, aromaticity indices and wavefunction properties for evaluation of corrosion inhibition efficiency of pyrazine inhibitors

    NASA Astrophysics Data System (ADS)

    Behzadi, Hadi; Manzetti, Sergio; Dargahi, Maryam; Roonasi, Payman; Khalilnia, Zahra

    2018-01-01

    In light of the importance of developing novel corrosion inhibitors, a series of quantum chemical calculations were carried out to evaluate 15N chemical shielding CS tensors as well as aromaticity indexes including NICS, HOMA, FLU, and PDI of three pyrazine derivatives, 2-methylpyrazine (MP), 2-aminopyrazine (AP) and 2-amino-5-bromopyrazine (ABP). The NICS parameters have been shown in previous studies to be paramount to the prediction of anti-corrosion properties, and have been combined here with HOMA, FLU and PDI and detailed wavefunction analysis to determine the effects from bromination and methylation on pyrazine. The results show that the electron density around the nitrogens, represented by CS tensors, can be good indicators of anti-corrosion efficiency. Additionally, the NICS, FLU and PDI, as aromaticity indicators of molecule, are well correlated with experimental corrosion inhibition efficiencies of the studied inhibitors. Bader sampling and detailed wavefunction analysis shows that the major effects from bromination on the pyrazine derivatives affect the Laplacian of the electron density of the ring, delocalizing the aromatic electrons of the carbon atoms into lone pairs and increasing polarization of the Laplacian values. This feature is well agreement with empirical studies, which show that ABP is the most efficient anti-corrosion compound followed by AP and MP, a property which can be attributed and predicted by derivation of the Laplacian of the electron density of the ring nuclei. This study shows the importance of devising DFT methods for development of new corrosion inhibitors, and the strength of electronic and nuclear analysis, and depicts most importantly how corrosion inhibitors composed of aromatic moieties may be modified to increase anti-corrosive properties.

  4. Containerless high temperature property measurements by atomic fluorescence

    NASA Technical Reports Server (NTRS)

    Schiffman, R. A.; Walker, C. A.

    1984-01-01

    Laser induced fluorescence (LIF) techniques for containerless study of high temperature processes and material properties was studied. Gas jet and electromagnetic levitation and electromagnetic and laser heating techniques are used with LIF in earth-based containerless high temperature experiments. Included are the development of an apparatus and its use in the studies of (1) chemical reactions on Al2O3, molybdenum, tungsten and LaB6 specimens, (2) methods for noncontact specimen temperature measurement, (3) levitation jet properties and (4) radiative lifetime and collisional energy transfer rates for electronically excited atoms.

  5. Isotope effects on the optical spectra of semiconductors

    NASA Astrophysics Data System (ADS)

    Cardona, Manuel; Thewalt, M. L. W.

    2005-10-01

    Since the end of the cold war, macroscopic amounts of separated stable isotopes of most elements have been available “off the shelf” at affordable prices. Using these materials, single crystals of many semiconductors have been grown and the dependence of their physical properties on isotopic composition has been investigated. The most conspicuous effects observed have to do with the dependence of phonon frequencies and linewidths on isotopic composition. These affect the electronic properties of solids through the mechanism of electron-phonon interaction, in particular, in the corresponding optical excitation spectra and energy gaps. This review contains a brief introduction to the history, availability, and characterization of stable isotopes, including their many applications in science and technology. It is followed by a concise discussion of the effects of isotopic composition on the vibrational spectra, including the influence of average isotopic masses and isotopic disorder on the phonons. The final sections deal with the effects of electron-phonon interaction on energy gaps, the concomitant effects on the luminescence spectra of free and bound excitons, with particular emphasis on silicon, and the effects of isotopic composition of the host material on the optical transitions between the bound states of hydrogenic impurities.

  6. Evolution of magnetism of Cr nanoclusters on a Au(111) surface

    NASA Astrophysics Data System (ADS)

    Gotsis, Harry; Kioussis, Nicholas; Papaconstantopoulos, Dimitri

    2004-03-01

    Advances in low-temperature scanning tunneling microscopy under ultrahigh vacuum have provided new opportunities for investigating the magnetic structures of nanoclusters adsorbed on surfaces. Recent STM studies of Cr trimers on the Au(111) surface suggest a switching between two distinct electronic states. We have carried out ab initio electronic structure calculations to investigate the structural, electronic and magnetic properties of isolated Cr atoms, Cr dimers and trimers in different geometry. We will present results for the evolution of magnetic behavior including noncollinear magnetism and provide insight in the connection between magnetism and geometry.

  7. Interfacing with the brain using organic electronics (Presentation Recording)

    NASA Astrophysics Data System (ADS)

    Malliaras, George G.

    2015-10-01

    Implantable electrodes are being used for diagnostic purposes, for brain-machine interfaces, and for delivering electrical stimulation to alleviate the symptoms of diseases such as Parkinson's. The field of organic electronics made available devices with a unique combination of attractive properties, including mixed ionic/electronic conduction, mechanical flexibility, enhanced biocompatibility, and capability for drug delivery. I will present examples of organic electrodes, transistors and other devices for recording and stimulation of brain activity and discuss how they can improve our understanding of brain physiology and pathology, and how they can be used to deliver new therapies.

  8. Generative electronic background music system

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

    Mazurowski, Lukasz

    In this short paper-extended abstract the new approach to generation of electronic background music has been presented. The Generative Electronic Background Music System (GEBMS) has been located between other related approaches within the musical algorithm positioning framework proposed by Woller et al. The music composition process is performed by a number of mini-models parameterized by further described properties. The mini-models generate fragments of musical patterns used in output composition. Musical pattern and output generation are controlled by container for the mini-models - a host-model. General mechanism has been presented including the example of the synthesized output compositions.

  9. Programmable Analog Memory Resistors For Electronic Neural Networks

    NASA Technical Reports Server (NTRS)

    Ramesham, Rajeshuni; Thakoor, Sarita; Daud, Taher; Thakoor, Anilkumar P.

    1990-01-01

    Electrical resistance of new solid-state device altered repeatedly by suitable control signals, yet remains at steady value when control signal removed. Resistance set at low value ("on" state), high value ("off" state), or at any convenient intermediate value and left there until new value desired. Circuits of this type particularly useful in nonvolatile, associative electronic memories based on models of neural networks. Such programmable analog memory resistors ideally suited as synaptic interconnects in "self-learning" neural nets. Operation of device depends on electrochromic property of WO3, which when pure is insulator. Potential uses include nonvolatile, erasable, electronically programmable read-only memories.

  10. Quantitative Estimation of the Electronic Effects of Substituents in Five-membered Nitrogen-containing Aromatic Heterocycles

    NASA Astrophysics Data System (ADS)

    Lopyrev, Valentin A.; Larina, Ludmila I.; Vakul'skaya, Tamara I.

    1986-05-01

    Data, characterising quantitatively the effect of substituents on the reactivity and physicochemical properties of five-membered nitrogen-containing heterocyclic compounds, which have accumulated in the literature during the last 15 years, are compiled in the review and discussed. The possibility of applying the Hammett and Jaffe equations in the determination of the direction of transmission of the electronic effects of substituents is analysed and the likely usefulness of this approach to the study of electronic influences by taking into account separately the inductive and resonance constants is demonstrated. The bibliography includes 215 references.

  11. Electron transfer properties of peat organic matter: from electrochemical analysis to redox processes in peatlands

    NASA Astrophysics Data System (ADS)

    Sander, Michael; Getzinger, Gordon; Walpen, Nicolas

    2017-04-01

    Peat organic matter contains redox-active functional groups that can accept and/or donate electrons from and to biotic and abiotic reaction partners present in peatlands. Several studies have provided evidence that electron accepting quinone moieties in the peat organic matter may act as terminal electron acceptors for anaerobic microbial respiration. This respiration pathway may competitively suppress methanogenesis and thereby lead to excess carbon dioxide to methane formation in peatlands. Electron donating phenolic moieties in peat organic matter have long been considered to inhibit microbial and enzymatic activities in peatlands, thereby contributing to carbon stabilization and accumulation in these systems. Phenols are expected to be comparatively stable in anoxic parts of the peats as phenoloxidases, a class of enzymes capable of oxidatively degrading phenols, require molecular oxygen as co-substrate. Despite the general recognition of the importance of redox-active moieties in peat organic matter, the abundance, redox properties and reactivities of these moieties remain poorly studied and understood, in large part due to analytical challenges. This contribution will, in a first part, summarize recent advances in our research group on the analytical chemistry of redox-active moieties in peat organic matter. We will show how mediated electrochemical analysis can be used to quantify the capacities of electron accepting and donating moieties in both dissolved and particulate peat organic matter. We will link these capacities to the physicochemical properties of peat organic matter and provide evidence for quinones and phenols as major electron accepting and donating moieties, respectively. The second part of this contribution will highlight how these electroanalytical techniques can be utilized to advance a more fundamental understanding of electron transfer processes involving peat organic matter. These processes include the redox cycling (i.e., repeated reduction and re-oxidation) of peat organic matter under alternating anoxic-oxic conditions as well as the oxidation of phenolic moieties in peat organic matter by phenol oxidases in the presence of molecular oxygen. Overall, this contribution will attempt to link molecular-level insights into the redox properties of peat organic matter to larger scale redox processes that are important to carbon cycling in peatlands.

  12. Atomic and electronic basis for the serrations of refractory high-entropy alloys

    NASA Astrophysics Data System (ADS)

    Wang, William Yi; Shang, Shun Li; Wang, Yi; Han, Fengbo; Darling, Kristopher A.; Wu, Yidong; Xie, Xie; Senkov, Oleg N.; Li, Jinshan; Hui, Xi Dong; Dahmen, Karin A.; Liaw, Peter K.; Kecskes, Laszlo J.; Liu, Zi-Kui

    2017-06-01

    Refractory high-entropy alloys present attractive mechanical properties, i.e., high yield strength and fracture toughness, making them potential candidates for structural applications. Understandings of atomic and electronic interactions are important to reveal the origins for the formation of high-entropy alloys and their structure-dominated mechanical properties, thus enabling the development of a predictive approach for rapidly designing advanced materials. Here, we report the atomic and electronic basis for the valence-electron-concentration-categorized principles and the observed serration behavior in high-entropy alloys and high-entropy metallic glass, including MoNbTaW, MoNbVW, MoTaVW, HfNbTiZr, and Vitreloy-1 MG (Zr41Ti14Cu12.5Ni10Be22.5). We find that the yield strengths of high-entropy alloys and high-entropy metallic glass are a power-law function of the electron-work function, which is dominated by local atomic arrangements. Further, a reliance on the bonding-charge density provides a groundbreaking insight into the nature of loosely bonded spots in materials. The presence of strongly bonded clusters and weakly bonded glue atoms imply a serrated deformation of high-entropy alloys, resulting in intermittent avalanches of defects movement.

  13. Metal nanoparticle-graphene oxide composites: Photophysical properties and sensing applications

    NASA Astrophysics Data System (ADS)

    Murphy, Sean J.

    Composite nanomaterials allow for attractive properties of multiple functional components to be combined. Fundamental understanding of the interaction between different nanomaterials, their surroundings, and nearby molecular species is pertinent for implementation into devices. Metal nanoparticles have been used for their optical properties in many applications including stained glass, cancer therapy, solar steam generation, surface enhanced Raman spectroscopy (SERS), and catalysis. Carbon-based nanomaterials such as graphene and carbon nanotubes show potential for a wide variety of applications including solar energy harvesting, chemical sensors, and electronics. Combining useful and in some cases new properties of composite nanomaterials offers exciting opportunities in fundamental science and device development. In this dissertation, I aim to address understanding photoinduced interaction between porphyrin and silver nanoparticles, inter-sheet interaction between stacked graphene oxide (GO) sheets in thin films, complexation of reduced GO with Raman active target molecule in SERS applications, and efficacy of graphene-metal nanoparticle composites for sensing applications. Molecule-metal nanoparticle composite material made up of photoactive porphyrin and silver nanoparticles was studied using various spectroscopic tools. UV-visible absorption and surface enhanced Raman spectroscopic results suggest formation of a charge-transfer complex for porphyrin-silver nanoparticle composite. Ultrafast transient absorption and fluorescence upconversion spectroscopies further corroborate electronic interaction by providing evidence for excited state electron transfer between porphyrin and silver nanoparticles. Understanding electronic interaction between adsorbed photoactive molecules and metal nanoparticles may be of use for applications in photocatalysis or light-energy harvesting. Graphene oxide (GO) thin films have been prepared and studied using transient absorption microscopy (TAM). Transient absorption microscopy correlated with atomic force microscope allows for the morphological properties of GO thin film to be related to optical properties, namely dynamics of photoexcited carriers in GO. Results suggest short-timescale (ps -- ˜1 ns) dynamics of charge carriers in GO are affected very little by interaction with the glass substrate on which GO is placed. Also, the stack thickness or number of stacked GO sheets does not play a large role in the short-timescale dynamics of GO charge carriers. GO or reduced GO (RGO)-silver nanoparticles composites were produced using different methods: (1) chemical reduction of silver ion precursor and (2) photocatalytic reduction of GO and silver ion using TiO2 nanoparticles. Optical and morphological properties of composites were studied using spectroscopy and electron microscopy revealing a degree of control in metal nanoparticle growth and loading on the surface of RGO. Nanocomposites were shown to be capable of complexing with or adsorbing target molecular species. Complexation and adsorption are corroborated with demonstration that the composite nanomaterials act as effective SERRS sensors taking advantage of localized surface plasmon resonance of metal nanoparticles and the ability of RGO to interact with molecular and ionic species.

  14. Ultracold neutral plasmas

    NASA Astrophysics Data System (ADS)

    Lyon, M.; Rolston, S. L.

    2017-01-01

    By photoionizing samples of laser-cooled atoms with laser light tuned just above the ionization limit, plasmas can be created with electron and ion temperatures below 10 K. These ultracold neutral plasmas have extended the temperature bounds of plasma physics by two orders of magnitude. Table-top experiments, using many of the tools from atomic physics, allow for the study of plasma phenomena in this new regime with independent control over the density and temperature of the plasma through the excitation process. Characteristic of these systems is an inhomogeneous density profile, inherited from the density distribution of the laser-cooled neutral atom sample. Most work has dealt with unconfined plasmas in vacuum, which expand outward at velocities of order 100 m/s, governed by electron pressure, and with lifetimes of order 100 μs, limited by stray electric fields. Using detection of charged particles and optical detection techniques, a wide variety of properties and phenomena have been observed, including expansion dynamics, collective excitations in both the electrons and ions, and collisional properties. Through three-body recombination collisions, the plasmas rapidly form Rydberg atoms, and clouds of cold Rydberg atoms have been observed to spontaneously avalanche ionize to form plasmas. Of particular interest is the possibility of the formation of strongly coupled plasmas, where Coulomb forces dominate thermal motion and correlations become important. The strongest impediment to strong coupling is disorder-induced heating, a process in which Coulomb energy from an initially disordered sample is converted into thermal energy. This restricts electrons to a weakly coupled regime and leaves the ions barely within the strongly coupled regime. This review will give an overview of the field of ultracold neutral plasmas, from its inception in 1999 to current work, including efforts to increase strong coupling and effects on plasma properties due to strong coupling.

  15. Structural, electronic and optical properties of well-known primary explosive: Mercury fulminate

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

    Yedukondalu, N.; Vaitheeswaran, G., E-mail: gvsp@uohyd.ernet.in

    2015-11-28

    Mercury Fulminate (MF) is one of the well-known primary explosives since 17th century and it has rendered invaluable service over many years. However, the correct molecular and crystal structures are determined recently after 300 years of its discovery. In the present study, we report pressure dependent structural, elastic, electronic and optical properties of MF. Non-local correction methods have been employed to capture the weak van der Waals interactions in layered and molecular energetic MF. Among the non-local correction methods tested, optB88-vdW method works well for the investigated compound. The obtained equilibrium bulk modulus reveals that MF is softer than themore » well known primary explosives Silver Fulminate (SF), silver azide and lead azide. MF exhibits anisotropic compressibility (b > a > c) under pressure, consequently the corresponding elastic moduli decrease in the following order: C{sub 22} > C{sub 11} > C{sub 33}. The structural and mechanical properties suggest that MF is more sensitive to detonate along c-axis (similar to RDX) due to high compressibility of Hg⋯O non-bonded interactions along that axis. Electronic structure and optical properties were calculated including spin-orbit (SO) interactions using full potential linearized augmented plane wave method within recently developed Tran-Blaha modified Becke-Johnson (TB-mBJ) potential. The calculated TB-mBJ electronic structures of SF and MF show that these compounds are indirect bandgap insulators. Also, SO coupling is found to be more pronounced for 4d and 5d-states of Ag and Hg atoms of SF and MF, respectively. Partial density of states and electron charge density maps were used to describe the nature of chemical bonding. Ag—C bond is more directional than Hg—C bond which makes SF to be more unstable than MF. The effect of SO coupling on optical properties has also been studied and found to be significant for both (SF and MF) of the compounds.« less

  16. Silicon nitride films deposited with an electron beam created plasma

    NASA Technical Reports Server (NTRS)

    Bishop, D. C.; Emery, K. A.; Rocca, J. J.; Thompson, L. R.; Zamani, H.; Collins, G. J.

    1984-01-01

    The electron beam assisted chemical vapor deposition (EBCVD) of silicon nitride films using NH3, N2, and SiH4 as the reactant gases is reported. The films have been deposited on aluminum, SiO2, and polysilicon film substrates as well as on crystalline silicon substrates. The range of experimental conditions under which silicon nitrides have been deposited includes substrate temperatures from 50 to 400 C, electron beam currents of 2-40 mA, electron beam energies of 1-5 keV, total ambient pressures of 0.1-0.4 Torr, and NH3/SiH4 mass flow ratios of 1-80. The physical, electrical, and chemical properties of the EBCVD films are discussed.

  17. Electronic Structure Approach to Tunable Electronic Properties of Hybrid Organic-Inorganic Perovskites

    NASA Astrophysics Data System (ADS)

    Liu, Garnett; Huhn, William; Mitzi, David B.; Kanai, Yosuke; Blum, Volker

    We present a study of the electronic structure of layered hybrid organic-inorganic perovskite (HOIP) materials using all-electron density-functional theory. Varying the nature of the organic and inorganic layers should enable systematically fine-tuning the carrier properties of each component. Using the HSE06 hybrid density functional including spin-orbit coupling (SOC), we validate the principle of tuning subsystem-specific parts of the electron band structures and densities of states in CH3NH3PbX3 (X=Cl, Br, I) compared to a modified organic component in layered (C6H5C2H4NH3) 2PbX4 (X=Cl, Br, I) and C20H22S4N2PbX4 (X=Cl, Br, I). We show that tunable shifts of electronic levels indeed arise by varying Cl, Br, I as the inorganic components, and CH3NH3+ , C6H5C2H4NH3+ , C20H22S4N22 + as the organic components. SOC is found to play an important role in splitting the conduction bands of the HOIP compounds investigated here. The frontier orbitals of the halide shift, increasing the gap, when Cl is substituted for Br and I.

  18. Pressure effects on the electronic properties in CeCoIn5: A first-principle study

    NASA Astrophysics Data System (ADS)

    Medeiros, Gustavo; Gonzalez, J. L.; Scopel, Wanderlã L.

    2017-11-01

    Superconducting heavy fermions are exotic materials with strong electronic correlations. The temperature-pressure phase diagrams of some of these materials show a complex interplay between superconductivity and magnetism that is essential to understand the physical properties of these systems. In this work, first principle calculations are performed in order to study the pressure effects on the electronic correlations in the CeCoIn5 system, which is superconducting at ambient pressure with Tc = 2.3 K. The density functional theory (DFT) method was used to include on-site coulomb repulsions (U) at the d (Co and In) and f (Ce) electrons of the CeCoIn5 compound. External applied pressures were simulated by correlating an applied pressure with a reduction of the volume of the unit cell, but keeping constant the c/a relation, as reported in experiments. Our findings reveal that the U parameters for all atomic species increase linearly with the pressure (P), being this effect higher for the f-electrons of the cerium ions, where dU / dP = 1.2 eV/GPa. In summary, these results not only suggest that the pressure effect can be correlated with an increase in the electronic correlations in the CeCoIn5 compound, as also, the work allows quantify this effect.

  19. Visualizing spatial correlation: structural and electronic orders in iron-based superconductors on atomic scale

    NASA Astrophysics Data System (ADS)

    Maksov, Artem; Ziatdinov, Maxim; Li, Li; Sefat, Athena; Maksymovych, Petro; Kalinin, Sergei

    Crystalline matter on the nanoscale level often exhibits strongly inhomogeneous structural and electronic orders, which have a profound effect on macroscopic properties. This may be caused by subtle interplay between chemical disorder, strain, magnetic, and structural order parameters. We present a novel approach based on combination of high resolution scanning tunneling microscopy/spectroscopy (STM/S) and deep data style analysis for automatic separation, extraction, and correlation of structural and electronic behavior which might lead us to uncovering the underlying sources of inhomogeneity in in iron-based family of superconductors (FeSe, BaFe2As2) . We identify STS spectral features using physically robust Bayesian linear unmixing, and show their direct relevance to the fundamental physical properties of the system, including electronic states associated with individual defects and impurities. We collect structural data from individual unit cells on the crystalline lattice, and calculate both global and local indicators of spatial correlation with electronic features, demonstrating, for the first time, a direct quantifiable connection between observed structural order parameters extracted from the STM data and electronic order parameters identified within the STS data. This research was sponsored by the Division of Materials Sciences and Engineering, Office of Science, Basic Energy Sciences, US DOE.

  20. Influence of interface layer on optical properties of sub-20 nm-thick TiO2 films

    NASA Astrophysics Data System (ADS)

    Shi, Yue-Jie; Zhang, Rong-Jun; Li, Da-Hai; Zhan, Yi-Qiang; Lu, Hong-Liang; Jiang, An-Quan; Chen, Xin; Liu, Juan; Zheng, Yu-Xiang; Wang, Song-You; Chen, Liang-Yao

    2018-02-01

    The sub-20 nm ultrathin titanium dioxide (TiO2) films with tunable thickness were deposited on Si substrates by atomic layer deposition (ALD). The structural and optical properties were acquired by transmission electron microscopy, atomic force microscopy and spectroscopic ellipsometry. Afterwards, a constructive and effective method of analyzing interfaces by applying two different optical models consisting of air/TiO2/Ti x Si y O2/Si and air/effective TiO2 layer/Si, respectively, was proposed to investigate the influence of interface layer (IL) on the analysis of optical constants and the determination of band gap of TiO2 ultrathin films. It was found that two factors including optical constants and changing components of the nonstoichiometric IL could contribute to the extent of the influence. Furthermore, the investigated TiO2 ultrathin films of 600 ALD cycles were selected and then annealed at the temperature range of 400-900 °C by rapid thermal annealing. Thicker IL and phase transition cause the variation of optical properties of TiO2 films after annealing and a shorter electron relaxation time reveals the strengthened electron-electron and electron-phonon interactions in the TiO2 ultrathin films at high temperature. The as-obtained results in this paper will play a role in other studies of high dielectric constants materials grown on Si substrates and in the applications of next generation metal-oxide-semiconductor devices.

  1. Electronic properties of diphenyl-s-tetrazine and some related oligomers. An spectroscopic and theoretical study

    NASA Astrophysics Data System (ADS)

    Moral, Mónica; García, Gregorio; Peñas, Antonio; Garzón, Andrés; Granadino-Roldán, José M.; Melguizo, Manuel; Fernández-Gómez, Manuel

    2012-10-01

    This work presents a theoretical and spectroscopic study on the electronic and structural properties of the diphenyl-s-tetrazine molecule (Ph2Tz) and some oligomeric derivatives. Ph2Tz was synthesized through a variation of Pinner-type reaction which uses N-acetylcysteine as catalyst. Insight into the structure and electronic properties of the title compound was obtained through IR, Raman, UV-Vis spectra in different solvents, and theoretical calculations. Theoretical studies have been extended to different n-mers derivatives up to an ideal molecular wire through the oligomeric approximation, predicting this way electronic properties such as LUMO energy levels, electron affinity and reorganization energy in order to assess their possible applications in molecular electronics.

  2. Computation of electron transport and relaxation properties in gases based on improved multi-term approximation of Boltzmann equation

    NASA Astrophysics Data System (ADS)

    Cai, X. J.; Wang, X. X.; Zou, X. B.; Lu, Z. W.

    2018-01-01

    An understanding of electron kinetics is of importance in various applications of low temperature plasmas. We employ a series of model and real gases to investigate electron transport and relaxation properties based on improved multi-term approximation of the Boltzmann equation. First, a comparison of different methods to calculate the interaction integrals has been carried out; the effects of free parameters, such as vmax, lmax, and the arbitrary temperature Tb, on the convergence of electron transport coefficients are analyzed. Then, the modified attachment model of Ness et al. and SF6 are considered to investigate the effect of attachment on the electron transport properties. The deficiency of the pulsed Townsend technique to measure the electron transport and reaction coefficients in electronegative gases is highlighted when the reduced electric field is small. In order to investigate the effect of external magnetic field on the electron transport properties, Ar plasmas in high power impulse sputtering devices are considered. In the end, the electron relaxation properties of the Reid model under the influence of electric and magnetic fields are demonstrated.

  3. Synthesis of gold nanoflowers using deep eutectic solvent with high surface enhanced Raman scattering properties

    NASA Astrophysics Data System (ADS)

    Aghakhani Mahyari, Farzaneh; Tohidi, Maryam; Safavi, Afsaneh

    2016-09-01

    A facile, seed-less and one-pot method was developed for synthesis of gold nanoflowers with multiple tips through reduction of HAuCl4 with deep eutectic solvent at room temperature. This solvent is eco-friendly, low-cost, non-toxic and biodegradable and can act as both reducing and shape-controlling agent. In this protocol, highly branched and stable gold nanoflowers were obtained without using any capping agent. The obtained products were characterized by different techniques including, field emission scanning electron microscopy, transmission electron microscopy, x-ray diffraction and UV-vis spectroscopy. The as-prepared gold nanoflowers exhibit efficient surface-enhanced Raman scattering (SERS) properties which can be used as excellent substrates for SERS.

  4. Slow dynamics in glasses: A comparison between theory and experiment

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

    Phillips, J. C.

    Minimalist theories of complex systems are broadly of two kinds: mean field and axiomatic. So far, all theories of complex properties absent from simple systems and intrinsic to glasses are axiomatic. Stretched Exponential Relaxation (SER) is the prototypical complex temporal property of glasses, discovered by Kohlrausch 150 years ago, and now observed almost universally in microscopically homogeneous, complex nonequilibrium materials, including luminescent electronic Coulomb glasses. A critical comparison of alternative axiomatic theories with both numerical simulations and experiments strongly favors channeled dynamical trap models over static percolative or energy landscape models. The topics discussed cover those reported since the author'smore » review article in 1996, with an emphasis on parallels between channel bifurcation in electronic and molecular relaxation.« less

  5. Collective plasma effects associated with the continuous injection model of solar flare particle streams

    NASA Technical Reports Server (NTRS)

    Vlahos, L.; Papadopoulos, K.

    1979-01-01

    A modified continuous injection model for impulsive solar flares that includes self-consistent plasma nonlinearities based on the concept of marginal stability is presented. A quasi-stationary state is established, composed of a hot truncated electron Maxwellian distribution confined by acoustic turbulence on the top of the loop and energetic electron beams precipitating in the chromosphere. It is shown that the radiation properties of the model are in accordance with observations.

  6. Top gating control of superconductivity at the LaAlO3 /SrTiO3 interfaces

    NASA Astrophysics Data System (ADS)

    Jouan, Alexis; Hurand, Simon; Feuillet-Palma, Cheryl; Singh, Gyanendra; Lesueur, Jerome; Bergeal, Nicolas; Lesne, Edouard; Reyren, Nicolas

    2015-03-01

    Transition metal oxides display a great variety of quantum electronic behaviors. Epitaxial interfaces involving such materials give a unique opportunity to engineer artificial materials where new electronic orders take place. It has been shown that a superconducting two-dimensional electron gas could form at the interface of two insulators such as LaAlO3 and SrTiO3 [1], or LaTiO3 and SrTiO3 [2]. An important feature of these interfaces lies in the possibility to control their electronic properties, including superconductivity and spin-orbit coupling (SOC) with field effect [3-5]. However, experiments have been performed almost exclusively with a metallic gate on the back of the sample. In this presentation, we will report on the realization of a top-gated LaAlO3/SrTiO3 device whose physical properties, including superconductivity and SOC, can be tuned over a wide range of electrostatic doping. In particular, we will present a phase diagram of the interface and compare the effect of the top-gate and back-gate. Finally, we will discuss the field-effect modulation of the Rashba spin-splitting energy extracted from the analysis of magneto-transport measurements. Our result paves the way for the realization of mesoscopic devices where both superconductivity and SOC can be tuned locally.

  7. Experimental characterization of the saturating, near infrared, self-amplified spontaneous emission free electron laser: Analysis of radiation properties and electron beam dynamics

    NASA Astrophysics Data System (ADS)

    Murokh, Alex

    2002-01-01

    In this work, the main results of the VISA experiment (Visible to Infrared SASE Amplifier) are presented and analyzed. The purpose of the experiment was to build a state-of-the-art single pass self-amplified spontaneous emission (SASE) free electron laser (FEL) based on a high brightness electron beam, and characterize its operation, including saturation, in the near infrared spectral region. This experiment was hosted by Accelerator Test Facility (ATF) at Brookhaven National Laboratory, which is a users facility that provides high brightness relativistic electron beams generated with the photoinjector. During the experiment, SASE FEL performance was studied in two regimes: a long bunch, lower gain operation; and a short bunch high gain regime. The transition between the two conditions was possible due to a novel bunch compression mechanism, which was discovered in the course of the experiment. This compression allowed the variation of peak current in the electron beam before it was launched into the 4-m VISA undulator. In the long bunch regime, a SASE FEL power gain length of 29 cm was obtained, and the generated radiation spectral and statistical properties were characterized. In the short bunch regime, a power gain length of under 18 cm was achieved at 842 nm, which is at least a factor of two shorter than ever previously achieved in this spectral range. Further, FEL saturation was obtained before the undulator exit. The FEL system's performance was measured along the length of the VISA undulator, and in the final state. Statistical, spectral and angular properties of the short bunch SASE radiation have been measured in the exponential gain regime, and at saturation. One of the most important aspects of the data analysis presented in this thesis was the development and use of start-to-end numerical simulations of the experiment. The dynamics of the ATF electron beam was modeled starting from the photocathode, through acceleration, transport, and inside the VISA undulator. The model allowed simulation of SASE process for different beam conditions, including the effects of the novel bunch compression mechanism on the electron beam 6-D phase space distribution. The numerical simulations displayed an excellent agreement with the experimental data, and became key to understanding complex dynamics of the SASE FEL process at VISA.

  8. Theory of plasmonic effects in nonlinear optics: the case of graphene

    NASA Astrophysics Data System (ADS)

    Rostami, Habib; Katsnelson, Mikhail I.; Polini, Marco; Mikhail I. Katsnelson Collaboration; Habib Rostami; Marco Polini Collaboration

    The nonlinear optical properties of two-dimensional electronic systems are beginning to attract considerable interest both in the theoretical and experimental sectors. Recent experiments on the nonlinear optical properties of graphene reveal considerably strong third harmonic generation and four-wave mixing of this single-atomic-layer electronic system. We develop a large-N theory of electron-electron interaction corrections to multi-legged Feynman diagrams describing second- and third-order nonlinear response functions. Our theory is completely general and is useful to understand all second- and third-order nonlinear effects, including harmonic generation, wave mixing, and photon drag. We apply our theoretical framework to the case of graphene, by carrying out microscopic calculations of the second- and third-order nonlinear response functions of an interacting two-dimensional gas of massless Dirac fermions. We compare our results with recent measurements, where all-optical launching of graphene plasmons has been achieved. This work was supported by Fondazione Istituto Italiano di Tecnologia, the European Union's Horizon 2020 research and innovation programme under Grant agreement No. 696656 GrapheneCore, and the ERC Advanced Grant 338957 FEMTO/NANO (M.I.K.).

  9. Ion-ion dynamic structure factor, acoustic modes, and equation of state of two-temperature warm dense aluminum

    NASA Astrophysics Data System (ADS)

    Harbour, L.; Förster, G. D.; Dharma-wardana, M. W. C.; Lewis, Laurent J.

    2018-04-01

    The ion-ion dynamical structure factor and the equation of state of warm dense aluminum in a two-temperature quasiequilibrium state, with the electron temperature higher than the ion temperature, are investigated using molecular-dynamics simulations based on ion-ion pair potentials constructed from a neutral pseudoatom model. Such pair potentials based on density functional theory are parameter-free and depend directly on the electron temperature and indirectly on the ion temperature, enabling efficient computation of two-temperature properties. Comparison with ab initio simulations and with other average-atom calculations for equilibrium aluminum shows good agreement, justifying a study of quasiequilibrium situations. Analyzing the van Hove function, we find that ion-ion correlations vanish in a time significantly smaller than the electron-ion relaxation time so that dynamical properties have a physical meaning for the quasiequilibrium state. A significant increase in the speed of sound is predicted from the modification of the dispersion relation of the ion acoustic mode as the electron temperature is increased. The two-temperature equation of state including the free energy, internal energy, and pressure is also presented.

  10. Measurements of NaI(Tl) Electron Response: Comparison of Different Samples

    NASA Astrophysics Data System (ADS)

    Hull, Giulia; Choong, Woon-Seng; Moses, William W.; Bizarri, Gregory; Valentine, John D.; Payne, Stephen A.; Cherepy, Nerine J.; Reutter, Bryan W.

    2009-02-01

    This paper measures the sample to sample variation in the light yield proportionality of NaI(Tl), and so explores whether this is an invariant characteristic of the material or whether it depends on the chemical and physical properties of the tested samples. We report on the electron response of nine crystals of NaI(Tl), differing in shape, volume, age, manufacturer and quality. The proportionality has been measured at the SLYNCI facility in the energy range between 3.5 to 460 keV. We observe that while samples produced by the same manufacturer at approximately the same time have virtually identical electron response curves, there are significant sample to sample variations among crystals produced by different manufacturers or at different times. In an effort to correlate changes in the electron response with details of the scintillation mechanism, we characterized other scintillation properties, including the gamma response and the x-ray excited emission spectra and decay times, for the nine crystals. While sample to sample differences in these crystals were observed, we have been unable to identify the underlying fundamental mechanisms that are responsible for these differences.

  11. Study of electron transport in the functionalized nanotubes and their impact on the electron transfer in the active site of horseradish peroxidase

    NASA Astrophysics Data System (ADS)

    Feizabadi, Mina; Ajloo, Davood; Soleymanpour, Ahmad; Faridnouri, Hassan

    2018-05-01

    Electrochemical characterization of functionalized carbon nanotubes (f-CNT) including carboxyl (CNT-COOH), amine (CNT-NH2) and hydroxyl (CNT-OH) functional groups were studied using differential pulse voltammetry (DPV). The current-voltage (I-V) curves were obtained from each system and the effect of f-CNT on redox interaction of horseradish peroxidase (HRP) immobilized on the electrode surface was investigated. The non-equilibrium Green's function (NEGF) combined with density functional theory (DFT) were used to study the transport properties of f-CNT. Additionally, the effect of the number of functional groups on transport properties of CNT, I-V characteristics, electronic transmission coefficients and spatial distribution of f-CNTs have been calculated and analyzed. The results showed that the carboxyl derivative has larger transmission coefficients and current value than other f-CNTs. Then, the effect of functional groups on the electron transport in heme group of HRP is discussed. Finally, the effect of a covalent bond between active site amino acids and amine functional group of CNT was investigated and discussed.

  12. Reducing the Ideal Shear Strengths of ZrB2 by High Efficient Alloying Elements (Ag, Au, Pd and Pt)

    NASA Astrophysics Data System (ADS)

    Dai, Fu-Zhi; Zhou, Yanchun

    2017-02-01

    Activating the plasticity of ZrB2 is a promising approach to improve its key properties for applications in hypersonic vehicles, including high temperature strength and thermal shock resistance. The present work demonstrates that ideal shear strength of ZrB2, which is a good indicator of the critical stress for dislocation nucleation, can be significantly reduced by dissolving of appropriate alloying elements. Analyzing on the bonding nature of ZrB2 reveals that choosing alloying elements with low energy valence electrons will prevent electron transferring from alloying element to the electron deficient B-B π orbits, which will reduce the local stability of the region surrounding the alloying element. Under the criterion, elements with d electrons tending to be full-filled (Ag, Au, Pd and Pt, the full-filled state is associated with low energy level) are selected as promising candidates with their prominent efficiency in reducing ideal shear strengths verified by first-principles calculations. The results provide useful guidelines for further designs of ZrB2 based materials, especially for improving their mechanical properties.

  13. Reducing the Ideal Shear Strengths of ZrB2 by High Efficient Alloying Elements (Ag, Au, Pd and Pt)

    PubMed Central

    Dai, Fu-Zhi; Zhou, Yanchun

    2017-01-01

    Activating the plasticity of ZrB2 is a promising approach to improve its key properties for applications in hypersonic vehicles, including high temperature strength and thermal shock resistance. The present work demonstrates that ideal shear strength of ZrB2, which is a good indicator of the critical stress for dislocation nucleation, can be significantly reduced by dissolving of appropriate alloying elements. Analyzing on the bonding nature of ZrB2 reveals that choosing alloying elements with low energy valence electrons will prevent electron transferring from alloying element to the electron deficient B-B π orbits, which will reduce the local stability of the region surrounding the alloying element. Under the criterion, elements with d electrons tending to be full-filled (Ag, Au, Pd and Pt, the full-filled state is associated with low energy level) are selected as promising candidates with their prominent efficiency in reducing ideal shear strengths verified by first-principles calculations. The results provide useful guidelines for further designs of ZrB2 based materials, especially for improving their mechanical properties. PMID:28233838

  14. Reducing the Ideal Shear Strengths of ZrB2 by High Efficient Alloying Elements (Ag, Au, Pd and Pt).

    PubMed

    Dai, Fu-Zhi; Zhou, Yanchun

    2017-02-24

    Activating the plasticity of ZrB 2 is a promising approach to improve its key properties for applications in hypersonic vehicles, including high temperature strength and thermal shock resistance. The present work demonstrates that ideal shear strength of ZrB 2 , which is a good indicator of the critical stress for dislocation nucleation, can be significantly reduced by dissolving of appropriate alloying elements. Analyzing on the bonding nature of ZrB 2 reveals that choosing alloying elements with low energy valence electrons will prevent electron transferring from alloying element to the electron deficient B-B π orbits, which will reduce the local stability of the region surrounding the alloying element. Under the criterion, elements with d electrons tending to be full-filled (Ag, Au, Pd and Pt, the full-filled state is associated with low energy level) are selected as promising candidates with their prominent efficiency in reducing ideal shear strengths verified by first-principles calculations. The results provide useful guidelines for further designs of ZrB 2 based materials, especially for improving their mechanical properties.

  15. Single layer of MX3(M = Ti, Zr; X = S, Se, Te): a new platform for nano-electronics and optics

    NASA Astrophysics Data System (ADS)

    Jin, Yingdi; Li, Xingxing; Yang, Jinlong

    A serial of two dimensional titanium and zirconium trichalcogenides nanosheets MX3 (M=Ti, Zr; X=S, Se, Te) are investigated based on first-principles calculations. The evaluated low cleavage energy indicates that stable two dimensional monolayers can be exfoliated from their bulk crystals in experiment. Electronic studies reveal very rich electronic properties in these monolayers, including metallic TiTe3 and ZrTe3, direct band gap semiconductor TiS3 and indirect band gap semiconductors TiSe3, ZrS3 and ZrSe3. The band gaps of all the semiconductors are between 0.57~1.90 eV, which implies their potential applications in nano-electronics. And the calculated effective masses demonstrate highly anisotropic conduction properties for all the semiconductors. Optically, TiS3 and TiSe3 monolayers exhibit good light absorption in the visible and near-infrared region respectively, indicating their potential applications in optical devices. In particular, the highly anisotropic optical absorption of TiS3 monolayer suggests it could be used in designing nano optical waveguide polarizers.

  16. Electron microscopy characterization of Ni-Cr-B-Si-C laser deposited coatings.

    PubMed

    Hemmati, I; Rao, J C; Ocelík, V; De Hosson, J Th M

    2013-02-01

    During laser deposition of Ni-Cr-B-Si-C alloys with high amounts of Cr and B, various microstructures and phases can be generated from the same chemical composition that results in heterogeneous properties in the clad layer. In this study, the microstructure and phase constitution of a high-alloy Ni-Cr-B-Si-C coating deposited by laser cladding were analyzed by a combination of several microscopy characterization techniques including scanning electron microscopy in secondary and backscatter imaging modes, energy dispersive spectroscopy (EDS), electron backscatter diffraction (EBSD), and transmission electron microscopy (TEM). The combination of EDS and EBSD allowed unequivocal identification of micron-sized precipitates as polycrystalline orthorhombic CrB, single crystal tetragonal Cr5B3, and single crystal hexagonal Cr7C3. In addition, TEM characterization showed various equilibrium and metastable Ni-B, Ni-Si, and Ni-Si-B eutectic products in the alloy matrix. The findings of this study can be used to explain the phase formation reactions and to tune the microstructure of Ni-Cr-B-Si-C coatings to obtain the desired properties.

  17. Metal-Halide Perovskite Transistors for Printed Electronics: Challenges and Opportunities.

    PubMed

    Lin, Yen-Hung; Pattanasattayavong, Pichaya; Anthopoulos, Thomas D

    2017-12-01

    Following the unprecedented rise in photovoltaic power conversion efficiencies during the past five years, metal-halide perovskites (MHPs) have emerged as a new and highly promising class of solar-energy materials. Their extraordinary electrical and optical properties combined with the abundance of the raw materials, the simplicity of synthetic routes, and processing versatility make MHPs ideal for cost-efficient, large-volume manufacturing of a plethora of optoelectronic devices that span far beyond photovoltaics. Herein looks beyond current applications in the field of energy, to the area of large-area electronics using MHPs as the semiconductor material. A comprehensive overview of the relevant fundamental material properties of MHPs, including crystal structure, electronic states, and charge transport, is provided first. Thereafter, recent demonstrations of MHP-based thin-film transistors and their application in logic circuits, as well as bi-functional devices such as light-sensing and light-emitting transistors, are discussed. Finally, the challenges and opportunities in the area of MHPs-based electronics, with particular emphasis on manufacturing, stability, and health and environmental concerns, are highlighted. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  18. Design of materials configurations for enhanced phononic and electronic properties

    NASA Astrophysics Data System (ADS)

    Daraio, Chiara

    The discovery of novel nonlinear dynamic and electronic phenomena is presented for the specific cases of granular materials and carbon nanotubes. This research was conducted for designing and constructing optimized macro-, micro- and nano-scale structural configurations of materials, and for studying their phononic and electronic behavior. Variation of composite arrangements of granular elements with different elastic properties in a linear chain-of-sphere, Y-junction or 3-D configurations led to a variety of novel phononic phenomena and interesting physical properties, which can be potentially useful for security, communications, mechanical and biomedical engineering applications. Mechanical and electronic properties of carbon nanotubes with different atomic arrangements and microstructures were also investigated. Electronic properties of Y-junction configured carbon nanotubes exhibit an exciting transistor switch behavior which is not seen in linear configuration nanotubes. Strongly nonlinear materials were designed and fabricated using novel and innovative concepts. Due to their unique strongly nonlinear and anisotropic nature, novel wave phenomena have been discovered. Specifically, violations of Snell's law were detected and a new mechanism of wave interaction with interfaces between NTPCs (Nonlinear Tunable Phononic Crystals) was established. Polymer-based systems were tested for the first time, and the tunability of the solitary waves speed was demonstrated. New materials with transformed signal propagation speed in the manageable range of 10-100 m/s and signal amplitude typical for audible speech have been developed. The enhancing of the mitigation of solitary and shock waves in 1-D chains were demonstrated and a new protective medium was designed for practical applications. 1-D, 2-D and 3-D strongly nonlinear system have been investigated providing a broad impact on the whole area of strongly nonlinear wave dynamics and creating experimental basis for new theories and models. Potential applications include (1) designing of a sound scrambler/decoder for secure voice communications, (2) improving invisibility of submarine to acoustic detection signal, (3) noise and shock wave mitigation for protection of vibration sensitive devices such as head mounted vision devices, (4) drastic compression of acoustic signals into centimeter regime impulses for artificial ear implants, hearing aid and devices for ease of conversion to electronic signals and processing, and acoustic delay lines for communication applications.

  19. The structural, electronic and optical properties of Au-ZnO interface structure from the first-principles calculation

    NASA Astrophysics Data System (ADS)

    Huo, Jin-Rong; Li, Lu; Cheng, Hai-Xia; Wang, Xiao-Xu; Zhang, Guo-Hua; Qian, Ping

    2018-03-01

    The interface structure, electronic and optical properties of Au-ZnO are studied using the first-principles calculation based on density functional theory (DFT). Given the interfacial distance, bonding configurations and terminated surface, we built the optimal interface structure and calculated the electronic and optical properties of the interface. The total density of states, partial electronic density of states, electric charge density and atomic populations (Mulliken) are also displayed. The results show that the electrons converge at O atoms at the interface, leading to a stronger binding of interfaces and thereby affecting the optical properties of interface structures. In addition, we present the binding energies of different interface structures. When the interface structure of Au-ZnO gets changed, furthermore, varying optical properties are exhibited.

  20. Theory and applications of free-electron vortex states

    NASA Astrophysics Data System (ADS)

    Bliokh, K. Y.; Ivanov, I. P.; Guzzinati, G.; Clark, L.; Van Boxem, R.; Béché, A.; Juchtmans, R.; Alonso, M. A.; Schattschneider, P.; Nori, F.; Verbeeck, J.

    2017-05-01

    Both classical and quantum waves can form vortices : entities with helical phase fronts and circulating current densities. These features determine the intrinsic orbital angular momentum carried by localized vortex states. In the past 25 years, optical vortex beams have become an inherent part of modern optics, with many remarkable achievements and applications. In the past decade, it has been realized and demonstrated that such vortex beams or wavepackets can also appear in free electron waves, in particular, in electron microscopy. Interest in free-electron vortex states quickly spread over different areas of physics: from basic aspects of quantum mechanics, via applications for fine probing of matter (including individual atoms), to high-energy particle collision and radiation processes. Here we provide a comprehensive review of theoretical and experimental studies in this emerging field of research. We describe the main properties of electron vortex states, experimental achievements and possible applications within transmission electron microscopy, as well as the possible role of vortex electrons in relativistic and high-energy processes. We aim to provide a balanced description including a pedagogical introduction, solid theoretical basis, and a wide range of practical details. Special attention is paid to translating theoretical insights into suggestions for future experiments, in electron microscopy and beyond, in any situation where free electrons occur.

  1. Physical and arsenic adsorption properties of maghemite and magnetite sub-microparticles

    NASA Astrophysics Data System (ADS)

    Mejia-Santillan, M. E.; Pariona, N.; Bravo-C., J.; Herrera-Trejo, M.; Montejo-Alvaro, F.; Zarate, A.; Perry, D. L.; Mtz-Enriquez, A. I.

    2018-04-01

    The topotactic transformation from magnetite to maghemite sub-microparticles was demonstrated by a variety of techniques that include X-ray diffraction, Raman spectroscopy, electron microscopy, Mössbauer spectroscopy, magnetic measurements, and vis-NIR diffuse reflectance. The physical, chemical, and morphological properties of the particles were correlated with their adsorptive properties in water with respect to arsenic (V). The adsorptive properties of the iron oxide are increased by changing the crystal phases involved, specifically, the transformation of magnetite to maghemite. Maghemite sub-microparticles are capable of efficiently decreasing the arsenic content in water from 100 ppb to below the World Health Organization (WHO) guideline of 10 ppb.

  2. The features of self-assembling organic bilayers important to the formation of anisotropic inorganic materials in microgravity conditions

    NASA Technical Reports Server (NTRS)

    Talham, Daniel R.; Adair, James H.

    2005-01-01

    Materials with directional properties are opening new horizons in a variety of applications including chemistry, electronics, and optics. Structural, optical, and electrical properties can be greatly augmented by the fabrication of composite materials with anisotropic microstructures or with anisotropic particles uniformly dispersed in an isotropic matrix. Examples include structural composites, magnetic and optical recording media, photographic film, certain metal and ceramic alloys, and display technologies including flat panel displays. The new applications and the need for model particles in scientific investigations are rapidly out-distancing the ability to synthesize anisotropic particles with specific chemistries and narrowly distributed physical characteristics (e.g. size distribution, shape, and aspect ratio).

  3. Effects of hydrogen on the structural and optical properties of MoSe2 grown by hot filament chemical vapor deposition

    NASA Astrophysics Data System (ADS)

    Wang, B. B.; Zhu, M. K.; Levchenko, I.; Zheng, K.; Gao, B.; Xu, S.; Ostrikov, K.

    2017-10-01

    The role of reactive environment and hydrogen specifically in growth and structure of molybdenum selenide (MoSe2) nanomaterials is presently debated, and it is not clear whether hydrogen can promote the growth of MoSe2 sheets and alter their electronic properties. To find efficient, convenient methods for controlling the nucleation, growth and resultant properties of MoSe2 nanomaterials, MoSe2 nanoflakes were synthesized on silicon substrates by hot filament chemical vapor deposition using molybdenum trioxide and selenium powders in pure hydrogen, nitrogen gases and hydrogen-nitrogen mixtures. The structures and composition of synthesized MoSe2 nanoflakes were studied using the advanced characterization instruments including field emission scanning electron microscopy, micro-Raman spectroscopy, X-ray photoelectron spectroscopy, transmission electron microscopy and energy dispersive X-ray spectrometry. The analysis of the growth process indicates that hydrogen can improve the formation of MoSe2 nanoflakes and significantly alter their properties due to the high reduction capacity of hydrogen and the creation of more nucleation centers of MoSe2 nanoflakes on the silicon surface. The study of photoluminescent (PL) properties reveals that the MoSe2 nanoflakes can generate a strong PL band at about 631 nm, differently from the plain MoSe2 nanoflakes. The major difference in the PL properties may be related to the edges of MoSe2 nanoflakes. These results can be used to control the growth and structure of MoSe2-based nanomaterials and contribute to the development of advanced MoSe2-based optoelectronic devices.

  4. Geometric, electronic, and bonding properties of AuNM (N = 1-7, M = Ni, Pd, Pt) clusters.

    PubMed

    Yuan, D W; Wang, Yang; Zeng, Zhi

    2005-03-15

    Employing first-principles methods, based on density functional theory, we report the ground state geometric and electronic structures of gold clusters doped with platinum group atoms, Au(N)M (N = 1-7, M = Ni, Pd, Pt). The stability and electronic properties of Ni-doped gold clusters are similar to that of pure gold clusters with an enhancement of bond strength. Due to the strong d-d or s-d interplay between impurities and gold atoms originating in the relativistic effects and unique properties of dopant delocalized s-electrons in Pd- and Pt-doped gold clusters, the dopant atoms markedly change the geometric and electronic properties of gold clusters, and stronger bond energies are found in Pt-doped clusters. The Mulliken populations analysis of impurities and detailed decompositions of bond energies as well as a variety of density of states of the most stable dopant gold clusters are given to understand the different effects of individual dopant atom on bonding and electronic properties of dopant gold clusters. From the electronic properties of dopant gold clusters, the different chemical reactivity toward O(2), CO, or NO molecule is predicted in transition metal-doped gold clusters compared to pure gold clusters.

  5. Comparison of the ultrafast hot electron dynamics of titanium nitride and gold for plasmonic applications

    NASA Astrophysics Data System (ADS)

    Doiron, Brock; Li, Yi; Mihai, Andrei P.; Cohen, Lesley F.; Petrov, Peter K.; Alford, Neil M.; Oulton, Rupert F.; Maier, Stefan A.

    2017-08-01

    With similar optical properties to gold and high thermal stability, titanium nitride continues to prove itself as a promising plasmonic material for high-temperature applications in the visible and near-infrared. In this work, we use transient pump probe differential reflection measurements to compare the electron energy decay channels in titanium nitride and gold thin films. Using an extended two temperature model to incorporate the photoexcited electrons, it is possible to separate the electron-electron and electron-phonon scattering contributions immediately following the arrival of the pump pulse. This model allows for incredibly accurate determination of the internal electronic properties using only optical measurements. As the electronic properties are key in hot electron applications, we show that titanium nitide has substantially longer electron thermalization and electron-phonon scattering times. With this, we were also able to resolve electron thermal conduction in the film using purely optical measurements.

  6. Magneto-optical studies of quantum dots

    NASA Astrophysics Data System (ADS)

    Russ, Andreas Hans

    Significant effort in condensed matter physics has recently been devoted to the field of "spintronics" which seeks to utilize the spin degree of freedom of electrons. Unlike conventional electronics that rely on the electron charge, devices exploiting their spin have the potential to yield new and novel technological applications, including spin transistors, spin filters, and spin-based memory devices. Any such application has the following essential requirements: 1) Efficient electrical injection of spin-polarized carriers; 2) Long spin lifetimes; 3) Ability to control and manipulate electron spins; 4) Effective detection of spin-polarized carriers. Recent work has demonstrated efficient electrical injection from ferromagnetic contacts such as Fe and MnAs, utilizing a spin-Light Emitting Diode (spin-LED) as a method of detection. Semiconductor quantum dots (QDs) are attractive candidates for satisfying requirements 2 and 3 as their zero dimensionality significantly suppresses many spin-flip mechanisms leading to long spin coherence times, as well as enabling the localization and manipulation of a controlled number of electrons and holes. This thesis is composed of three projects that are all based on the optical properties of QD structures including: I) Intershell exchange between spin-polarized electrons occupying adjacent shells in InAs QDs; II) Spin-polarized multiexitons in InAs QDs in the presence of spin-orbit interactions; III) The optical Aharonov-Bohm effect in AlxGa1-xAs/AlyGa1-yAs quantum wells (QWs). In the following we introduce some of the basic optical properties of quantum dots, describe the main tool (spin-LED) employed in this thesis to inject and detect spins in these QDs, and conclude with the optical Aharonov-Bohm effect (OAB) in type-II QDs.

  7. High-pressure studies with x-rays using diamond anvil cells

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

    Shen, Guoyin; Mao, Ho Kwang

    2016-11-22

    Pressure profoundly alters all states of matter. The symbiotic development of ultrahigh-pressure diamond anvil cells, to compress samples to sustainable multi-megabar pressures; and synchrotron x-ray techniques, to probe materials' properties in situ, has enabled the exploration of rich high-pressure (HP) science. In this article, we first introduce the essential concept of diamond anvil cell technology, together with recent developments and its integration with other extreme environments. We then provide an overview of the latest developments in HP synchrotron techniques, their applications, and current problems, followed by a discussion of HP scientific studies using x-rays in the key multidisciplinary fields. Thesemore » HP studies include: HP x-ray emission spectroscopy, which provides information on the filled electronic states of HP samples; HP x-ray Raman spectroscopy, which probes the HP chemical bonding changes of light elements; HP electronic inelastic x-ray scattering spectroscopy, which accesses high energy electronic phenomena, including electronic band structure, Fermi surface, excitons, plasmons, and their dispersions; HP resonant inelastic x-ray scattering spectroscopy, which probes shallow core excitations, multiplet structures, and spin-resolved electronic structure; HP nuclear resonant x-ray spectroscopy, which provides phonon densities of state and time-resolved Mössbauer information; HP x-ray imaging, which provides information on hierarchical structures, dynamic processes, and internal strains; HP x-ray diffraction, which determines the fundamental structures and densities of single-crystal, polycrystalline, nanocrystalline, and non-crystalline materials; and HP radial x-ray diffraction, which yields deviatoric, elastic and rheological information. Integrating these tools with hydrostatic or uniaxial pressure media, laser and resistive heating, and cryogenic cooling, has enabled investigations of the structural, vibrational, electronic, and magnetic properties of materials over a wide range of pressure-temperature conditions.« less

  8. An experimental study of the electronic absorption and fluorescence spectral properties of new p-substituted-N-phenylpyrroles and their electrosynthesized polymers.

    PubMed

    Diaw, A K D; Gningue-Sall, D; Yassar, A; Brochon, J-C; Henry, E; Aaron, J-J

    2015-01-25

    Electronic absorption and fluorescence spectral properties of new p-substituted-N-phenylpyrroles (N-PhPys), including HOPhPy, MeOPhPy, ThPhPy, PhDPy, DPhDPy, PyPhThThPhPy, and their available, electrosynthesized polymers were investigated. Electronic absorption spectra, fluorescence excitation and emission spectra, fluorescence quantum yields (ΦF) and lifetimes (τF), and other photophysical parameters of these N-PhPy derivatives and their polymers were measured in DMF, DMSO diluted solutions and/or solid state at room temperature. The electronic absorption spectra of N-PhPy derivatives and their polymers included one to several bands, located in the 270-395 nm region, according to the p-phenyl substituent electron-donating effect and conjugated heteroaromatic system length. The fluorescence excitation spectra were characterized by one broad main peak, with, in most cases, one (or more) poorly resolved shoulder (s), appearing in the 270-405 nm region, and their emission spectra were generally constituted of several bands located in the 330-480 nm region. No significant shift of the absorption, fluorescence excitation and emission spectra wavelengths was found upon going from the monomers to the corresponding polymers. ΦF values were high, varying between 0.11 and 0.63, according to the nature of substituents(s) and to the conjugated system extension. Fluorescence decays were mono-exponential for the monomers and poly-exponential for PyPhThThPhPy and for polymers. τF values were relatively short (0.35-5.17 ns), and markedly decreased with the electron-donor character of the phenyl group p-substituent and the conjugated system extension. Copyright © 2014 Elsevier B.V. All rights reserved.

  9. High-pressure studies with x-rays using diamond anvil cells

    NASA Astrophysics Data System (ADS)

    Shen, Guoyin; Mao, Ho Kwang

    2017-01-01

    Pressure profoundly alters all states of matter. The symbiotic development of ultrahigh-pressure diamond anvil cells, to compress samples to sustainable multi-megabar pressures; and synchrotron x-ray techniques, to probe materials’ properties in situ, has enabled the exploration of rich high-pressure (HP) science. In this article, we first introduce the essential concept of diamond anvil cell technology, together with recent developments and its integration with other extreme environments. We then provide an overview of the latest developments in HP synchrotron techniques, their applications, and current problems, followed by a discussion of HP scientific studies using x-rays in the key multidisciplinary fields. These HP studies include: HP x-ray emission spectroscopy, which provides information on the filled electronic states of HP samples; HP x-ray Raman spectroscopy, which probes the HP chemical bonding changes of light elements; HP electronic inelastic x-ray scattering spectroscopy, which accesses high energy electronic phenomena, including electronic band structure, Fermi surface, excitons, plasmons, and their dispersions; HP resonant inelastic x-ray scattering spectroscopy, which probes shallow core excitations, multiplet structures, and spin-resolved electronic structure; HP nuclear resonant x-ray spectroscopy, which provides phonon densities of state and time-resolved Mössbauer information; HP x-ray imaging, which provides information on hierarchical structures, dynamic processes, and internal strains; HP x-ray diffraction, which determines the fundamental structures and densities of single-crystal, polycrystalline, nanocrystalline, and non-crystalline materials; and HP radial x-ray diffraction, which yields deviatoric, elastic and rheological information. Integrating these tools with hydrostatic or uniaxial pressure media, laser and resistive heating, and cryogenic cooling, has enabled investigations of the structural, vibrational, electronic, and magnetic properties of materials over a wide range of pressure-temperature conditions.

  10. Tissue-electronics interfaces: from implantable devices to engineered tissues

    NASA Astrophysics Data System (ADS)

    Feiner, Ron; Dvir, Tal

    2018-01-01

    Biomedical electronic devices are interfaced with the human body to extract precise medical data and to interfere with tissue function by providing electrical stimuli. In this Review, we outline physiologically and pathologically relevant tissue properties and processes that are important for designing implantable electronic devices. We summarize design principles for flexible and stretchable electronics that adapt to the mechanics of soft tissues, such as those including conducting polymers, liquid metal alloys, metallic buckling and meandering architectures. We further discuss technologies for inserting devices into the body in a minimally invasive manner and for eliminating them without further intervention. Finally, we introduce the concept of integrating electronic devices with biomaterials and cells, and we envision how such technologies may lead to the development of bionic organs for regenerative medicine.

  11. Conservative algorithms for non-Maxwellian plasma kinetics

    DOE PAGES

    Le, Hai P.; Cambier, Jean -Luc

    2017-12-08

    Here, we present a numerical model and a set of conservative algorithms for Non-Maxwellian plasma kinetics with inelastic collisions. These algorithms self-consistently solve for the time evolution of an isotropic electron energy distribution function interacting with an atomic state distribution function of an arbitrary number of levels through collisional excitation, deexcitation, as well as ionization and recombination. Electron-electron collisions, responsible for thermalization of the electron distribution, are also included in the model. The proposed algorithms guarantee mass/charge and energy conservation in a single step, and is applied to the case of non-uniform gridding of the energy axis in the phasemore » space of the electron distribution function. Numerical test cases are shown to demonstrate the accuracy of the method and its conservation properties.« less

  12. In silico designing of power conversion efficient organic lead dyes for solar cells using todays innovative approaches to assure renewable energy for future

    NASA Astrophysics Data System (ADS)

    Kar, Supratik; Roy, Juganta K.; Leszczynski, Jerzy

    2017-06-01

    Advances in solar cell technology require designing of new organic dye sensitizers for dye-sensitized solar cells with high power conversion efficiency to circumvent the disadvantages of silicon-based solar cells. In silico studies including quantitative structure-property relationship analysis combined with quantum chemical analysis were employed to understand the primary electron transfer mechanism and photo-physical properties of 273 arylamine organic dyes from 11 diverse chemical families explicit to iodine electrolyte. The direct quantitative structure-property relationship models enable identification of the essential electronic and structural attributes necessary for quantifying the molecular prerequisites of 11 classes of arylamine organic dyes, responsible for high power conversion efficiency of dye-sensitized solar cells. Tetrahydroquinoline, N,N'-dialkylaniline and indoline have been least explored classes under arylamine organic dyes for dye-sensitized solar cells. Therefore, the identified properties from the corresponding quantitative structure-property relationship models of the mentioned classes were employed in designing of "lead dyes". Followed by, a series of electrochemical and photo-physical parameters were computed for designed dyes to check the required variables for electron flow of dye-sensitized solar cells. The combined computational techniques yielded seven promising lead dyes each for all three chemical classes considered. Significant (130, 183, and 46%) increment in predicted %power conversion efficiency was observed comparing with the existing dye with highest experimental %power conversion efficiency value for tetrahydroquinoline, N,N'-dialkylaniline and indoline, respectively maintaining required electrochemical parameters.

  13. Thermodynamic properties and transport coefficients of a two-temperature polytetrafluoroethylene vapor plasma for ablation-controlled discharge applications

    NASA Astrophysics Data System (ADS)

    Wang, Haiyan; Wang, Weizong; Yan, Joseph D.; Qi, Haiyang; Geng, Jinyue; Wu, Yaowu

    2017-10-01

    Ablation-controlled plasmas have been used in a range of technical applications where local thermodynamic equilibrium (LTE) is often violated near the wall due to the strong cooling effect caused by the ablation of wall materials. The thermodynamic and transport properties of ablated polytetrafluoroethylene (PTFE) vapor, which determine the flowing plasma behavior in such applications, are calculated based on a two-temperature model at atmospheric pressure. To our knowledge, no data for PTFE have been reported in the literature. The species composition and thermodynamic properties are numerically determined using the two-temperature Saha equation and the Guldberg-Waage equation according to van de Sanden et al’s derivation. The transport coefficients, including viscosity, thermal conductivity and electrical conductivity, are calculated with the most recent collision interaction potentials using Devoto’s electron and heavy-particle decoupling approach but expanded to the third-order approximation (second-order for viscosity) in the frame of the Chapman-Enskog method. Results are computed for different degrees of thermal non-equilibrium, i.e. the ratio of electron to heavy-particle temperatures, from 1 to 10, with electron temperature ranging from 300 to 40 000 K. Plasma transport properties in the LTE state obtained from the present work are compared with existing published results and the causes for the discrepancy analyzed. The two-temperature plasma properties calculated in the present work enable the modeling of wall ablation-controlled plasma processes.

  14. Effect of etching time on morphological, optical, and electronic properties of silicon nanowires.

    PubMed

    Nafie, Nesma; Lachiheb, Manel Abouda; Bouaicha, Mongi

    2012-07-16

    Owing to their interesting electronic, mechanical, optical, and transport properties, silicon nanowires (SiNWs) have attracted much attention, giving opportunities to several potential applications in nanoscale electronic, optoelectronic devices, and silicon solar cells. For photovoltaic application, a superficial film of SiNWs could be used as an efficient antireflection coating. In this work we investigate the morphological, optical, and electronic properties of SiNWs fabricated at different etching times. Characterizations of the formed SiNWs films were performed using a scanning electron microscope, ultraviolet-visible-near-infrared spectroscopy, and light-beam-induced-current technique. The latter technique was used to determine the effective diffusion length in SiNWs films. From these investigations, we deduce that the homogeneity of the SiNWs film plays a key role on the electronic properties.

  15. Electronic, Optical and Thermoelectric Properties of 2H-CuAlO2: A First Principles Study

    NASA Astrophysics Data System (ADS)

    Bhamu, K. C.; Khenata, R.; Khan, Saleem Ayaz; Singh, Mangej; Priolkar, K. R.

    2016-01-01

    The electronic and optical properties of 2H-CuAlO2, including energy bands, density of states (DOS), optical dielectric behaviour, refractive index, absorption coefficient and optical conductivity, have been investigated within the framework of a full-potential linearized augmented plane wave scheme using different potentials. The direct and indirect band gaps for CuAlO2, computed using the Becke-Johnson potential, are estimated at 3.53 eV and 2.48 eV, respectively, which are in better agreement with the experimentally reported band gaps than those previously computed. The origin of energy bands is elucidated in terms of DOS, while the behaviour of the imaginary part of the dielectric constant is explained in terms of electronic transitions from valence bands to conduction bands. The computed value of the refractive index is 2.25 (1.94) for light perpendicular (parallel) to the c axis, in concordance with the available values. The overall shape of the spectral distribution for absorption coefficient and optical conductivity is also in accord with the reported data. The investigated thermoelectric properties indicate that CuAlO2 is a p-type semiconductor showing high effectiveness at low temperatures.

  16. Chemical sensors based on N-substituted polyaniline derivatives: reactivity and adsorption studies via electronic structure calculations.

    PubMed

    Mandú, Larissa O; Batagin-Neto, Augusto

    2018-06-09

    Conjugated organic polymers represent an important class of materials for varied technological applications including in active layers of chemical sensors. In this context, polyaniline (PANI) derivatives are promising candidates, mainly due to their high chemical stability, good processability, versatility of synthesis, polymerization, and doping, as well as relative low cost. In this study, electronic structure calculations were carried out for varied N-substituted PANI derivatives in order to investigate the potential sensory properties of these materials. The opto-electronic properties of nine distinct compounds were evaluated and discussed in terms of the employed substituents. Preliminary reactivity studies were performed in order to identify adsorption centers on the oligomer structures via condensed-to-atoms Fukui indexes (CAFI). Finally, adsorption studies were carried out for selected derivatives considering five distinct gaseous analytes. The influence of the analytes on the oligomer properties were investigated via the evaluation of average binding energies and changes on the structural features, optical absorption spectra, frontier orbitals distribution, and total density of states in relation to the isolated oligomers. The obtained results indicate the derivatives PANI-NO 2 and PANI-C 6 H 5 as promising materials for the development of improved chemical sensors.

  17. Ultrasmooth, extremely deformable and shape recoverable Ag nanowire embedded transparent electrode

    PubMed Central

    Nam, Sanggil; Song, Myungkwan; Kim, Dong-Ho; Cho, Byungjin; Lee, Hye Moon; Kwon, Jung-Dae; Park, Sung-Gyu; Nam, Kee-Seok; Jeong, Yongsoo; Kwon, Se-Hun; Park, Yun Chang; Jin, Sung-Ho; Kang, Jae-Wook; Jo, Sungjin; Kim, Chang Su

    2014-01-01

    Transparent electrodes have been widely used in electronic devices such as solar cells, displays, and touch screens. Highly flexible transparent electrodes are especially desired for the development of next generation flexible electronic devices. Although indium tin oxide (ITO) is the most commonly used material for the fabrication of transparent electrodes, its brittleness and growing cost limit its utility for flexible electronic devices. Therefore, the need for new transparent conductive materials with superior mechanical properties is clear and urgent. Ag nanowire (AgNW) has been attracting increasing attention because of its effective combination of electrical and optical properties. However, it still suffers from several drawbacks, including large surface roughness, instability against oxidation and moisture, and poor adhesion to substrates. These issues need to be addressed before wide spread use of metallic NW as transparent electrodes can be realized. In this study, we demonstrated the fabrication of a flexible transparent electrode with superior mechanical, electrical and optical properties by embedding a AgNW film into a transparent polymer matrix. This technique can produce electrodes with an ultrasmooth and extremely deformable transparent electrode that have sheet resistance and transmittance comparable to those of an ITO electrode. PMID:24763248

  18. Polymer stability and function for electrolyte and mixed conductor applications

    NASA Astrophysics Data System (ADS)

    Hammond, Paula; Davis, Nicole; Liu, David; Amanchukwu, Chibueze; Lewis, Nate; Shao-Horn, Yang

    2015-03-01

    Polymers exhibit a number of attractive properties as solid state electrolytes for electrochemical energy devices, including the light weight, flexibility, low cost and adaptive transport properties that polymeric materials can exhibit. For a number of applications, mixed ionic and electronic conducting materials are of interest to achieve transport of electrons and holes or ions within an electrode or at the electrode-electrolyte interface (e.g. aqueous batteries, solar water splitting, lithium battery electrode). Using layer-by-layer assembly, a mode of alternating adsorption of charged or complementary hydrogen bonding group, we can design composite thin films that contain bicontinuous networks of electronically and ionically conducting polymers. We have found that manipulation of salt concentration and the use of divalent ions during assembly can significantly enhance the number of free acid anions available for ion hopping. Unfortunately, for certain electrochemical applications, polymer stability is a true challenge. In separate studies, we have been investigating macromolecular systems that may provide acceptable ion transport properties, but withstand the harsh oxidative environment of lithium air systems. An investigation of different polymeric materials commonly examined for electrochemical applications provides insight into polymer design for these kinds of environments. NSF Center for Chemical Innovation, NDSEG Fellowship and Samsung Corporation.

  19. GGA + U studies of the early actinide mononitrides and dinitrides

    NASA Astrophysics Data System (ADS)

    Obodo, K. O.; Chetty, N.

    2013-11-01

    We present a detailed comparative study of the electronic and mechanical properties of the early actinide mononitrides and dinitrides within the framework of the Perdew-Burke-Ernzerhof generalized gradient approximation (GGA [PBE]) and GGA + U implementations of density functional theory with the inclusion of spin-orbit coupling. The dependence of selected observables of these materials on the effective U-parameter is investigated in detail. The properties include the lattice constant, bulk modulus, charge density distribution, hybridization of the atomic orbitals, energy of formation and the lattice dynamics. The inclusion of the Hubbard U parameter results in a proper description of the 5f electrons, and is subsequently used in the determination of the structural and electronic properties of these compounds. The mononitrides and dinitrides of the early actinides are metallic except for UN2, which is a semiconductor. These actinide nitrides are non-magnetic with the exception of UN, NpN, PuN, NpN2 and PuN2 that are magnetic systems with orbital-dependent magnetic moments oriented in the z-axis. We observed that ThN2 is elastically unstable to isotropic pressure. We discovered that UN2 is thermodynamically unstable, but may be stabilized by N vacancy formation.

  20. Ultrasmooth, extremely deformable and shape recoverable Ag nanowire embedded transparent electrode.

    PubMed

    Nam, Sanggil; Song, Myungkwan; Kim, Dong-Ho; Cho, Byungjin; Lee, Hye Moon; Kwon, Jung-Dae; Park, Sung-Gyu; Nam, Kee-Seok; Jeong, Yongsoo; Kwon, Se-Hun; Park, Yun Chang; Jin, Sung-Ho; Kang, Jae-Wook; Jo, Sungjin; Kim, Chang Su

    2014-04-25

    Transparent electrodes have been widely used in electronic devices such as solar cells, displays, and touch screens. Highly flexible transparent electrodes are especially desired for the development of next generation flexible electronic devices. Although indium tin oxide (ITO) is the most commonly used material for the fabrication of transparent electrodes, its brittleness and growing cost limit its utility for flexible electronic devices. Therefore, the need for new transparent conductive materials with superior mechanical properties is clear and urgent. Ag nanowire (AgNW) has been attracting increasing attention because of its effective combination of electrical and optical properties. However, it still suffers from several drawbacks, including large surface roughness, instability against oxidation and moisture, and poor adhesion to substrates. These issues need to be addressed before wide spread use of metallic NW as transparent electrodes can be realized. In this study, we demonstrated the fabrication of a flexible transparent electrode with superior mechanical, electrical and optical properties by embedding a AgNW film into a transparent polymer matrix. This technique can produce electrodes with an ultrasmooth and extremely deformable transparent electrode that have sheet resistance and transmittance comparable to those of an ITO electrode.

  1. The structural, electronic and dynamic properties of the L1{sub 2}- type Co{sub 3}Ti alloy

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

    Arikan, Nihat; Özduran, Mustafa

    2014-10-06

    The structural, electronic and dynamic properties of the cubic Co{sub 3}Ti alloy in L1{sub 2} structure have been investigated using a pseudopotential plane wave (PP-PW) method within the generalized gradient approximation proposed by Perdew–Burke–Ernzerhof (GGA-PBE). The structural properties, including the lattice constant, the bulk modulus and its pressure derivative agree reasonably with the previous results. The density of state (DOS), projected density of state (PDOS) and electronic band structure are also reported. The DOS shows that Co{sub 3}Ti alloy has a metallic character since the energy bands cross the Fermi level. The density of states at Fermi level mainly comesmore » from the Co-3d states. Phonon dispersion curves and their corresponding total densities of states were obtained using a linear response in the framework of the density functional perturbation theory. All computed phonon frequencies are no imaginer and thus, Co{sub 3}Ti alloy is dynamically stable. The zone center phonon modes have been founded to be 9.307, 9.626 and 13.891 THz for Co{sub 3}Ti.« less

  2. Highly conductive and anticorrosion Ag/CNTs/NDs hybrid films on molecular-grafted PET substrate for flexible electrodes

    NASA Astrophysics Data System (ADS)

    Zhang, Yang; Kang, Zhixin

    2018-01-01

    We reported an approach of preparing highly conductive, anticorrosion, flexible Ag hybrid films enhanced by multi-walled carbon nanotubes (CNTs) and nanodaimonds (NDs) on molecular-grafted PET substrate by spin-spray for flexible electronics. we studied in this paper and found that even an outstanding enhancement on conductivity of Ag films, CNTs have a negative effect on anticorrosion property. Meanwhile, NDs decreased the conductivity of Ag/CNTs hybrids, but it remained a relatively high conductivity property and even was affirmed a distinctly boost improvement on anticorrosion, microhardness and tensile strength, which meant a better mechanical chemical stabilization and practicability in real flexible electronics. To obtain the strong adhesive strength of films/substrate, molecular-grafting technology was applied, which was affirmed by XPS and cross-cut test. What's more, we evaluated anticorrosion property by electrochemistry test, including Tafel measurements and electrochemical impedance spectroscopy measurements, proving the positive effect of NDs on Ag/CNTs hybrid films. For practical application, a flexible light-emitting diode (LED) circuit was successfully structured and remained steady under bending, folding and twisting. Besides, after 1000000 cycles inner/outer bending deformation, the hybrid films showed a mechanical compliance, fatigue stability and practicability in real flexible electronics.

  3. First principle study of structural, electronic and fermi surface properties of aluminum praseodymium

    NASA Astrophysics Data System (ADS)

    Shugani, Mani; Aynyas, Mahendra; Sanyal, S. P.

    2018-05-01

    We present a structural, Electronic and Fermi surface properties of Aluminum Praseodymium (AlPr) using First-principles density functional calculation by using full potential linearized augmented plane wave (FP-LAPW) method within generalized gradient approximation (GGA). The ground state properties along with electronic and Fermi surface properties are studied. It is found that AlPr is metallic and the bonding between Al and Pr is covalent.

  4. Geometries and focal properties of two electron-lens systems useful in low-energy electron or ion scattering

    NASA Technical Reports Server (NTRS)

    Chutjian, A.

    1979-01-01

    Geometries and focal properties are given for two types of electron-lens system commonly needed in electron scattering. One is an electron gun that focuses electrons from a thermionic emitter onto a fixed point (target) over a wide range of final energies. The other is an electron analyzer system that focuses scattered electrons of variable energy onto a fixed position (e.g., the entrance plane of an analyzer) at fixed energy with a zero final beam angle. Analyzer-system focusing properties are given for superelastically, elastically, and inelastically scattered electrons. Computer calculations incorporating recent accurate tube-lens focal properties are used to compute lens voltages, locations and diameters of all pupils and windows, filling factors, and asymptotic rays throughout each lens system. Focus voltages as a function of electron energy and energy change are given, and limits of operation of each system discussed. Both lens systems have been in routine use for several years, and good agreement has been consistently found between calculated and operating lens voltages.

  5. Study on the Electronic Transport Properties of Zigzag GaN Nanotubes

    NASA Astrophysics Data System (ADS)

    Li, Enling; Wang, Xiqiang; Hou, Liping; Zhao, Danna; Dai, Yuanbin; Wang, Xuewen

    2011-02-01

    The electronic transport properties of zigzag GaN nanotubes (n, 0) (4 <= n <= 9) have been calculated using the density functional theory and non-equilibrium Green's functions method. Firstly, the density functional theory (DFT) is used to optimize and calculate the electronic structure of GaNNTs (n, 0) (4<=n<=9). Secondly, DFT and non-equilibrium Green function (NEGF) method are also used to predict the electronic transport properties of GaNNTs two-probe system. The results showed: there is a corresponding relation between the electronic transport properties and the valley of state density of each GaNNT. In addition, the volt-ampere curve of GaNNT is approximately linear.

  6. Coupled study by TEM/EELS and STM/STS of electronic properties of C- and CN-nanotubes

    NASA Astrophysics Data System (ADS)

    Lin, Hong; Lagoute, Jérôme; Repain, Vincent; Chacon, Cyril; Girard, Yann; Lauret, Jean-Sébastien; Arenal, Raul; Ducastelle, François; Rousset, Sylvie; Loiseau, Annick

    2011-12-01

    Carbon nanotubes are the focus of considerable research efforts due to their fascinating physical properties. They provide an excellent model system for the study of one-dimensional materials and molecular electronics. The chirality of nanotubes can lead to very different electronic behaviour, either metallic or semiconducting. Their electronic spectrum consists of a series of Van Hove singularities defining a bandgap for semiconducting tubes and molecular orbitals at the corresponding energies. A promising way to tune the nanotubes electronic properties for future applications is to use doping by heteroatoms. Here we report on the experimental investigation of the role of many-body interactions in nanotube bandgaps, the visualization in direct space of the molecular orbitals of nanotubes and the properties of nitrogen doped nanotubes using scanning tunneling microscopy and transmission electron microscopy as well as electron energy loss spectroscopy.

  7. Trade Publishing: A Report from the Front.

    ERIC Educational Resources Information Center

    Fister, Barbara

    2001-01-01

    Reports on the current condition of trade publishing and its future prospects based on interviews with editors, publishers, agents, and others. Discusses academic libraries and the future of trade publishing, including questions relating to electronic books, intellectual property, and social and economic benefits of sharing information…

  8. A three-step model for protein-gold nanoparticle adsorption

    USDA-ARS?s Scientific Manuscript database

    Gold nanoparticles (AuNPs) are an attractive delivery vector in biomedicine because of their low toxicity and unique electronic and chemical properties. AuNP bioconjugates can be used in many applications, including nanomaterials, biosensing, and drug delivery. While the phenomenon of spontaneous pr...

  9. Electronic structure and defect properties of hybrid chalcohalides Hg3Q2I2 (Q =S, Se and Te) for radiation detection

    NASA Astrophysics Data System (ADS)

    Kontsevoi, Oleg Y.; He, Yihui; Wessels, Bruce W.; Kanatzidis, Mercouri G.

    Heavy metal chalcohalides Hg3Q2I2 (Q =S, Se and Te) have shown significant promise as X-ray and γ-ray detector materials. To assess the fundamental physical properties important for their performance as detectors, theoretical calculations were performed for the electronic structure, band gaps, electron and hole effective masses, and native defect properties. The calculations were based on first-principles density functional theory (DFT) and employ the highly precise full potential linearized augmented plane wave method and the projector augmented wave method and include nonlocal exchange-correlation functionals to overcome the band gap underestimation in DFT calculations. The calculations show that Hg3Q2I2 have either indirect (Q =S, Se) or direct (Q =Te) band gaps within 1.9-2.25 range which is optimal for a detector material, and very small electron effective masses (0.19 m0 for Hg3Se2I2) which could result in a good carrier mobility-lifetime product μτ . We further investigated a large set of native defects in the most promising candidate material, Hg3Se2I2, to determine the optimal growth conditions for application as γ-ray detectors. The results suggest that the prevalent intrinsic defects are iodine vacancies, mercury vacancies, and selenium vacancies followed by antisite defects. The effect of various chemical environments on defect properties was examined and the optimal conditions for material synthesis were suggested. Supported by DHS (Grant No. 2014-DN-077-ARI086-01).

  10. Designing Interactive Electronic Module in Chemistry Lessons

    NASA Astrophysics Data System (ADS)

    Irwansyah, F. S.; Lubab, I.; Farida, I.; Ramdhani, M. A.

    2017-09-01

    This research aims to design electronic module (e-module) oriented to the development of students’ chemical literacy on the solution colligative properties material. This research undergoes some stages including concept analysis, discourse analysis, storyboard design, design development, product packaging, validation, and feasibility test. Overall, this research undertakes three main stages, namely, Define (in the form of preliminary studies); Design (designing e-module); Develop (including validation and model trial). The concept presentation and visualization used in this e-module is oriented to chemical literacy skills. The presentation order carries aspects of scientific context, process, content, and attitude. Chemists and multi media experts have done the validation to test the initial quality of the products and give a feedback for the product improvement. The feasibility test results stated that the content presentation and display are valid and feasible to be used with the value of 85.77% and 87.94%. These values indicate that this e-module oriented to students’ chemical literacy skills for the solution colligative properties material is feasible to be used.

  11. Green Synthesis and Characterization of SmVO4 Nanoparticles in the Presence of Carbohydrates As Capping Agents with Investigation of Visible-Light Photocatalytic Properties

    NASA Astrophysics Data System (ADS)

    Eghbali-Arani, Mohammad; Sobhani-Nasab, Ali; Rahimi-Nasrabadi, Mehdi; Pourmasoud, Saeid

    2018-03-01

    SmVO4 nanoparticles were synthesized through a fast and simple procedure (green method). The effects of three parameters including temperature, type of capping agent, and concentration on the size and morphology behavior of SmVO4 nanoparticles were explored. The analysis of SmVO4 nanoparticles was performed through some techniques including, Fourier transform infrared spectroscopy, x-ray diffraction, energy dispersive x-ray microanalysis, scanning electron microscopy, transmission electron microscopy, thermogravimetry, differential thermal analysis, ultraviolet-visible spectroscopy, and vibrating sample magnetometers. The study of photocatalytic behaviour of the SmVO4 nanoparticles in various conditions has been carried out. The impacts of different factors such as dosage, grain size, and kind of pollutant (methylene blue = MB and methyl orange = MO) on the photocatalytic property of SmVO4 nanoparticles were assessed. The photocatalytic activities of SmVO4 catalysts were studied for the degradation of dye under visible light (λ > 400 nm).

  12. Structural and electronic properties of the transition layer at the SiO{sub 2}/4H-SiC interface

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

    Li, Wenbo; Wang, Dejun, E-mail: dwang121@dlut.edu.cn; Zhao, Jijun

    Using first-principles methods, we generate an amorphous SiO{sub 2}/4H-SiC interface with a transition layer. Based this interface model, we investigate the structural and electronic properties of the interfacial transition layer. The calculated Si 2p core-level shifts for this interface are comparable to the experimental data, indicating that various SiC{sub x}O{sub y} species should be present in this interface transition layer. The analysis of the electronic structures reveals that the tetrahedral SiC{sub x}O{sub y} structures cannot introduce any of the defect states at the interface. Interestingly, our transition layer also includes a C-C=C trimer and SiO{sub 5} configurations, which lead tomore » the generation of interface states. The accurate positions of Kohn-Sham energy levels associated with these defects are further calculated within the hybrid functional scheme. The Kohn-Sham energy levels of the carbon trimer and SiO{sub 5} configurations are located near the conduction and valence band of bulk 4H-SiC, respectively. The result indicates that the carbon trimer occurred in the transition layer may be a possible origin of near interface traps. These findings provide novel insight into the structural and electronic properties of the realistic SiO{sub 2}/SiC interface.« less

  13. Electronic transport properties of 4f shell elements of liquid metal using hard sphere Yukawa system

    NASA Astrophysics Data System (ADS)

    Patel, H. P.; Sonvane, Y. A.; Thakor, P. B.

    2018-04-01

    The electronic transport properties are analyzed for 4f shell elements of liquid metals. To examine the electronic transport properties like electrical resistivity (ρ), thermal conductivity (σ) and thermo electrical power (Q), we used our own parameter free model potential with the Hard Sphere Yukawa (HSY) reference system. The screening effect on aforesaid properties has been examined by using different screening functions like Hartree (H), Taylor (T) and Sarkar (S). The correlations of our resultsand other data with available experimental values are intensely promising. Also, we conclude that our newly constructed parameter free model potential is capable of explaining the above mentioned electronic transport properties.

  14. The electronic properties of SWNTs intercalated by electron acceptors

    NASA Astrophysics Data System (ADS)

    Chernysheva, M. V.; Kiseleva, E. A.; Verbitskii, N. I.; Eliseev, A. A.; Lukashin, A. V.; Tretyakov, Yu. D.; Savilov, S. V.; Kiselev, N. A.; Zhigalina, O. M.; Kumskov, A. S.; Krestinin, A. V.; Hutchison, J. L.

    2008-05-01

    Here we report synthesis of Chal@SWNT nanocomposites (where Chal=S, Se and Te) and the impact of the intercalated electron-acceptor compounds on the electronic properties of SWNTs. The chalcogens were introduced to the channels of single-walled carbon nanotubes by molten media technique via impregnation of pre-opened SWNTs with melted guest compounds in vacuum. HRTEM imaging confirms the filling of nanotube channels by continuous nanostructures of corresponding chalcogens. The strong influence of incorporated matter on the electronic properties of the SWNTs was detected by Raman spectroscopy.

  15. Exploitation of Unique Properties of Zeolites in the Development of Gas Sensors

    PubMed Central

    Zheng, Yangong; Li, Xiaogan; Dutta, Prabir K.

    2012-01-01

    The unique properties of microporous zeolites, including ion-exchange properties, adsorption, molecular sieving, catalysis, conductivity have been exploited in improving the performance of gas sensors. Zeolites have been employed as physical and chemical filters to improve the sensitivity and selectivity of gas sensors. In addition, direct interaction of gas molecules with the extraframework cations in the nanoconfined space of zeolites has been explored as a basis for developing new impedance-type gas/vapor sensors. In this review, we summarize how these properties of zeolites have been used to develop new sensing paradigms. There is a considerable breadth of transduction processes that have been used for zeolite incorporated sensors, including frequency measurements, optical and the entire gamut of electrochemical measurements. It is clear from the published literature that zeolites provide a route to enhance sensor performance, and it is expected that commercial manifestation of some of the approaches discussed here will take place. The future of zeolite-based sensors will continue to exploit its unique properties and use of other microporous frameworks, including metal organic frameworks. Zeolite composites with electronic materials, including metals will lead to new paradigms in sensing. Use of nano-sized zeolite crystals and zeolite membranes will enhance sensor properties and make possible new routes of miniaturized sensors. PMID:22666081

  16. Nuclear astrophysics and electron beams

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

    Schwenk, A.

    Electron beams provide important probes and constraints for nuclear astrophysics. This is especially exciting at energies within the regime of chiral effective field theory (EFT), which provides a systematic expansion for nuclear forces and electroweak operators based on quantum chromodynamics. This talk discusses some recent highlights and future directions based on chiral EFT, including nuclear structure and reactions for astrophysics, the neutron skin and constraints for the properties of neutron-rich matter in neutron stars and core-collapse supernovae, and the dark matter response of nuclei.

  17. Dense simple plasmas as high-temperature liquid simple metals

    NASA Technical Reports Server (NTRS)

    Perrot, F.

    1990-01-01

    The thermodynamic properties of dense plasmas considered as high-temperature liquid metals are studied. An attempt is made to show that the neutral pseudoatom picture of liquid simple metals may be extended for describing plasmas in ranges of densities and temperatures where their electronic structure remains 'simple'. The primary features of the model when applied to plasmas include the temperature-dependent self-consistent calculation of the electron charge density and the determination of a density and temperature-dependent ionization state.

  18. Beyond Graphene: Advanced 2D Electronic and Optoelectronic Crystals and Devices for Next Generation Applications

    DTIC Science & Technology

    2015-06-25

    layered systems including transitional metal dichalcogenides, oxides and nitrides which have an exciting spectrum of electronic, optical, thermal and...disulfide (WS2)islands materials were prepared by using H2S gas and Tungsten oxide thin films at 950C. Both AFM and FEG-SEM showed the triangular...gains defects after few layers growth. They also reported the property of h-BN protecting Ni from oxidation up to 1100C; it is more difficult to grow

  19. TEM Study of SAFARI-2000 Aerosols

    NASA Technical Reports Server (NTRS)

    Buseck, Peter R.

    2004-01-01

    The aim of our research was to obtain data on the chemical and physical properties of individual aerosol particles from biomass smoke plume s in southern Africa and from air masses in the region that are affec ted by the smoke. We used analytical transmission electron microscopy (ATEM), including energy-dispersive X-ray spectrometry (EDS) and ele ctron energy-loss spectroscopy (EELS), and field-emission electron microscopy (FESEM) to study aerosol particles from several smoke and haz e samples and from a set of cloud samples.

  20. Group-theoretical analysis of two-dimensional hexagonal materials

    NASA Astrophysics Data System (ADS)

    Minami, Susumu; Sugita, Itaru; Tomita, Ryosuke; Oshima, Hiroyuki; Saito, Mineo

    2017-10-01

    Two-dimensional hexagonal materials such as graphene and silicene have highly symmetric crystal structures and Dirac cones at the K point, which induce novel electronic properties. In this report, we calculate their electronic structures by using density functional theory and analyze their band structures on the basis of the group theory. Dirac cones frequently appear when the symmetry at the K point is high; thus, two-dimensional irreducible representations are included. We discuss the relationship between symmetry and the appearance of the Dirac cone.

  1. SU-E-T-340: Dosimetry of a Small Field Electron Beam for Innovative Radiotherapy of Small Surface Or Internal Tumors

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

    Reft, C; Lu, Z; Noonan, J

    2015-06-15

    Purpose: An innovative small high intensity electron beams with energies from 6 to 12 MeV is being developed at Argonne National Laboratory to deliver an absorbed dose via a catheter to small malignant and nonmalignant lesions. This study reports on the initial dosimetric characteristics of this electron beam. These include output calibration, percent depth dose, beam profiles and leakage through the catheter. Methods: To simulate the narrow electron beam, the Argonne Wakefield Accelerator is used to produce high energy electron beams. The electron beam from the accelerator is monitored by measuring the current through a transmission coil while the beammore » shape is observed with a fluorescent screen. The dosimetry properties of the electron beam transmitting through bone and tissue-like materials are measured with nanodot optically stimulated luminescent dosimeters and EDR radiographic film. The 6 MV photon beam from a Varian True beam linac is used to calibrate both the OSLDs and the film. Results: The beam characteristics of the 12 MeV beam were measured. The properties of the small diameter, 5 mm, beam differs from that of broad clinical electron beams from radiotherapy linacs. Due to the lack of scatter from the narrow beam, the maximum dose is at the surface and the depth of the 50% depth dose is 35 mm compared to 51 mm for a clinical 12 MeV. The widths of the 90% isodose measured at the surface and depths of 2, 6, 12, and 16 mm varied from 6.6 to 8.8 mm while the widths of the FWHM isodose varied from 7.8 to 25.5 mm. Conclusion: Initial beam measurements show favorable dosimetric properties for its use in treating either small surface or internal lesions, particularly to deliver radiation at the time of surgery to maximize the dose to the lesion and spare normal tissue.« less

  2. Thermoelectric Polymers and their Elastic Aerogels.

    PubMed

    Khan, Zia Ullah; Edberg, Jesper; Hamedi, Mahiar Max; Gabrielsson, Roger; Granberg, Hjalmar; Wågberg, Lars; Engquist, Isak; Berggren, Magnus; Crispin, Xavier

    2016-06-01

    Electronically conducting polymers constitute an emerging class of materials for novel electronics, such as printed electronics and flexible electronics. Their properties have been further diversified to introduce elasticity, which has opened new possibility for "stretchable" electronics. Recent discoveries demonstrate that conducting polymers have thermoelectric properties with a low thermal conductivity, as well as tunable Seebeck coefficients - which is achieved by modulating their electrical conductivity via simple redox reactions. Using these thermoelectric properties, all-organic flexible thermoelectric devices, such as temperature sensors, heat flux sensors, and thermoelectric generators, are being developed. In this article we discuss the combination of the two emerging fields: stretchable electronics and polymer thermoelectrics. The combination of elastic and thermoelectric properties seems to be unique for conducting polymers, and difficult to achieve with inorganic thermoelectric materials. We introduce the basic concepts, and state of the art knowledge, about the thermoelectric properties of conducting polymers, and illustrate the use of elastic thermoelectric conducting polymer aerogels that could be employed as temperature and pressure sensors in an electronic-skin. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  3. Design of Stretchable Electronics Against Impact.

    PubMed

    Yuan, J H; Pharr, M; Feng, X; Rogers, John A; Huang, Yonggang

    2016-10-01

    Stretchable electronics offer soft, biocompatible mechanical properties; these same properties make them susceptible to device failure associated with physical impact. This paper studies designs for stretchable electronics that resist failure from impacts due to incorporation of a viscoelastic encapsulation layer. Results indicate that the impact resistance depends on the thickness and viscoelastic properties of the encapsulation layer, as well as the duration of impact. An analytic model for the critical thickness of the encapsulation layer is established. It is shown that a commercially available, low modulus silicone material offers viscous properties that make it a good candidate as the encapsulation layer for stretchable electronics.

  4. Molecular Approach to Conjugated Polymers with Biomimetic Properties.

    PubMed

    Baek, Paul; Voorhaar, Lenny; Barker, David; Travas-Sejdic, Jadranka

    2018-06-13

    The field of bioelectronics involves the fascinating interplay between biology and human-made electronics. Applications such as tissue engineering, biosensing, drug delivery, and wearable electronics require biomimetic materials that can translate the physiological and chemical processes of biological systems, such as organs, tissues. and cells, into electrical signals and vice versa. However, the difference in the physical nature of soft biological elements and rigid electronic materials calls for new conductive or electroactive materials with added biomimetic properties that can bridge the gap. Soft electronics that utilize organic materials, such as conjugated polymers, can bring many important features to bioelectronics. Among the many advantages of conjugated polymers, the ability to modulate the biocompatibility, solubility, functionality, and mechanical properties through side chain engineering can alleviate the issues of mechanical mismatch and provide better interface between the electronics and biological elements. Additionally, conjugated polymers, being both ionically and electrically conductive through reversible doping processes provide means for direct sensing and stimulation of biological processes in cells, tissues, and organs. In this Account, we focus on our recent progress in molecular engineering of conjugated polymers with tunable biomimetic properties, such as biocompatibility, responsiveness, stretchability, self-healing, and adhesion. Our approach is general and versatile, which is based on functionalization of conjugated polymers with long side chains, commonly polymeric or biomolecules. Applications for such materials are wide-ranging, where we have demonstrated conductive, stimuli-responsive antifouling, and cell adhesive biointerfaces that can respond to external stimuli such as temperature, salt concentration, and redox reactions, the processes that in turn modify and reversibly switch the surface properties. Furthermore, utilizing the advantageous chemical, physical, mechanical and functional properties of the grafts, we progressed into grafting of the long side chains onto conjugated polymers in solution, with the vision of synthesizing solution-processable conjugated graft copolymers with biomimetic functionalities. Examples of the developed materials to date include rubbery and adhesive photoluminescent plastics, biomolecule-functionalized electrospun biosensors, thermally and dually responsive photoluminescent conjugated polymers, and tunable self-healing, adhesive, and stretchable strain sensors, advanced functional biocidal polymers, and filtration membranes. As outlined in these examples, the applications of these biomimetic, conjugated polymers are still in the development stage toward truly printable, organic bioelectronic devices. However, in this Account, we advocate that molecular engineering of conjugated polymers is an attractive approach to a versatile class of organic electronics with both ionic and electrical conductivity as well as mechanical properties required for next-generation bioelectronics.

  5. Quasiparticle interference in unconventional 2D systems.

    PubMed

    Chen, Lan; Cheng, Peng; Wu, Kehui

    2017-03-15

    At present, research of 2D systems mainly focuses on two kinds of materials: graphene-like materials and transition-metal dichalcogenides (TMDs). Both of them host unconventional 2D electronic properties: pseudospin and the associated chirality of electrons in graphene-like materials, and spin-valley-coupled electronic structures in the TMDs. These exotic electronic properties have attracted tremendous interest for possible applications in nanodevices in the future. Investigation on the quasiparticle interference (QPI) in 2D systems is an effective way to uncover these properties. In this review, we will begin with a brief introduction to 2D systems, including their atomic structures and electronic bands. Then, we will discuss the formation of Friedel oscillation due to QPI in constant energy contours of electron bands, and show the basic concept of Fourier-transform scanning tunneling microscopy/spectroscopy (FT-STM/STS), which can resolve Friedel oscillation patterns in real space and consequently obtain the QPI patterns in reciprocal space. In the next two parts, we will summarize some pivotal results in the investigation of QPI in graphene and silicene, in which systems the low-energy quasiparticles are described by the massless Dirac equation. The FT-STM experiments show there are two different interference channels (intervalley and intravalley scattering) and backscattering suppression, which associate with the Dirac cones and the chirality of quasiparticles. The monolayer and bilayer graphene on different substrates (SiC and metal surfaces), and the monolayer and multilayer silicene on a Ag(1 1 1) surface will be addressed. The fifth part will introduce the FT-STM research on QPI in TMDs (monolayer and bilayer of WSe 2 ), which allow us to infer the spin texture of both conduction and valence bands, and present spin-valley coupling by tracking allowed and forbidden scattering channels.

  6. Facile one-pot synthesis of hexagons of NaSrB5O9:Tb3+ phosphor for solid-state lighting

    NASA Astrophysics Data System (ADS)

    Ramesh, B.; Dillip, G. R.; Deva Prasad Raju, B.; Somasundaram, K.; Prasad Peddi, Siva; de Carvalho dos Anjos, Virgilio; Joo, S. W.

    2017-04-01

    NaSrB5O9:Tb3+ hexagons were synthesized by a facile solid-state reaction method. The synthesized powders were structurally examined by x-ray diffraction analysis (XRD), and Rietveld refinement was performed using the XRD data and Fullprof software. Hexagon-like morphology was observed using field emission scanning electron microscopy (FESEM) and transmission electron microscopy (TEM). The elemental composition of the phosphors was investigated qualitatively by energy dispersive x-ray analysis (EDS) and quantitatively by x-ray photoelectron spectroscopy (XPS). The phosphor has a strong green emission at 545 nm under excitation of 379 nm, which is due to the 5{{\\text{D}}4}{{\\to}7}{{\\text{F}}5} transition of the Tb3+ ion. A lifetime of 3.48 ms was obtained for the phosphor. The important parameters of the light source were determined, such as the thermal quenching, critical distance, the nature of the dopant ion interaction, color coordinates, and quantum yield values. Other reported properties include the site occupancy of the dopant, surface properties, morphological properties, and optical properties.

  7. Effective-mass model and magneto-optical properties in hybrid perovskites

    PubMed Central

    Yu, Z. G.

    2016-01-01

    Hybrid inorganic-organic perovskites have proven to be a revolutionary material for low-cost photovoltaic applications. They also exhibit many other interesting properties, including giant Rashba splitting, large-radius Wannier excitons, and novel magneto-optical effects. Understanding these properties as well as the detailed mechanism of photovoltaics requires a reliable and accessible electronic structure, on which models of transport, excitonic, and magneto-optical properties can be efficiently developed. Here we construct an effective-mass model for the hybrid perovskites based on the group theory, experiment, and first-principles calculations. Using this model, we relate the Rashba splitting with the inversion-asymmetry parameter in the tetragonal perovskites, evaluate anisotropic g-factors for both conduction and valence bands, and elucidate the magnetic-field effect on photoluminescence and its dependence on the intensity of photoexcitation. The diamagnetic effect of exciton is calculated for an arbitrarily strong magnetic field. The pronounced excitonic peak emerged at intermediate magnetic fields in cyclotron resonance is assigned to the 3D±2 states, whose splitting can be used to estimate the difference in the effective masses of electron and hole. PMID:27338834

  8. Effective-mass model and magneto-optical properties in hybrid perovskites.

    PubMed

    Yu, Z G

    2016-06-24

    Hybrid inorganic-organic perovskites have proven to be a revolutionary material for low-cost photovoltaic applications. They also exhibit many other interesting properties, including giant Rashba splitting, large-radius Wannier excitons, and novel magneto-optical effects. Understanding these properties as well as the detailed mechanism of photovoltaics requires a reliable and accessible electronic structure, on which models of transport, excitonic, and magneto-optical properties can be efficiently developed. Here we construct an effective-mass model for the hybrid perovskites based on the group theory, experiment, and first-principles calculations. Using this model, we relate the Rashba splitting with the inversion-asymmetry parameter in the tetragonal perovskites, evaluate anisotropic g-factors for both conduction and valence bands, and elucidate the magnetic-field effect on photoluminescence and its dependence on the intensity of photoexcitation. The diamagnetic effect of exciton is calculated for an arbitrarily strong magnetic field. The pronounced excitonic peak emerged at intermediate magnetic fields in cyclotron resonance is assigned to the 3D±2 states, whose splitting can be used to estimate the difference in the effective masses of electron and hole.

  9. Effective-mass model and magneto-optical properties in hybrid perovskites

    NASA Astrophysics Data System (ADS)

    Yu, Z. G.

    2016-06-01

    Hybrid inorganic-organic perovskites have proven to be a revolutionary material for low-cost photovoltaic applications. They also exhibit many other interesting properties, including giant Rashba splitting, large-radius Wannier excitons, and novel magneto-optical effects. Understanding these properties as well as the detailed mechanism of photovoltaics requires a reliable and accessible electronic structure, on which models of transport, excitonic, and magneto-optical properties can be efficiently developed. Here we construct an effective-mass model for the hybrid perovskites based on the group theory, experiment, and first-principles calculations. Using this model, we relate the Rashba splitting with the inversion-asymmetry parameter in the tetragonal perovskites, evaluate anisotropic g-factors for both conduction and valence bands, and elucidate the magnetic-field effect on photoluminescence and its dependence on the intensity of photoexcitation. The diamagnetic effect of exciton is calculated for an arbitrarily strong magnetic field. The pronounced excitonic peak emerged at intermediate magnetic fields in cyclotron resonance is assigned to the 3D±2 states, whose splitting can be used to estimate the difference in the effective masses of electron and hole.

  10. Nano-chemo-mechanical signature of conventional oil-well cement systems: Effects of elevated temperature and curing time

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

    Krakowiak, Konrad J., E-mail: kjkrak@mit.edu; Thomas, Jeffrey J., E-mail: JThomas39@slb.com; Musso, Simone, E-mail: SMusso@slb.com

    2015-01-15

    With ever more challenging (T,p) environments for cementing applications in oil and gas wells, there is a need to identify the fundamental mechanisms of fracture resistant oil well cements. We report results from a multi-technique investigation of behavior and properties of API class G cement and silica-enriched cement systems subjected to hydrothermal curing from 30 °C to 200 °C; including electron probe microanalysis, X-ray diffraction, thermogravimetry analysis, electron microscopy, neutron scattering (SANS), and fracture scratch testing. The results provide a new insight into the link between system chemistry, micro-texture and micro-fracture toughness. We suggest that the strong correlation found betweenmore » chemically modulated specific surface and fracture resistance can explain the drop in fracture properties of neat oil-well cements at elevated temperatures; the fracture property enhancement in silica-rich cement systems, between 110° and 175 °C; and the drop in fracture properties of such systems through prolonged curing over 1 year at 200 °C.« less

  11. The structural, electronic, magnetic, and mechanical properties of perovskite oxides PbM1/2Nb1/2O3 (M = Fe, Co and Ni)

    NASA Astrophysics Data System (ADS)

    Erkisi, A.; Surucu, G.; Deligoz, E.

    2018-03-01

    In this study, the structural, electronic, magnetic, and mechanical properties of perovskite oxides PbM1/2Nb1/2O3 (M = Fe, Co and Ni) are investigated. The systems are treated in ferromagnetic order. The calculations are carried out in the framework of density functional theory (DFT) within the plane-wave pseudopotential method. The exchange-correlation potential is approximated by generalized-gradient spin approach (GGA). The intra-atomic Coulomb repulsion is also taken into account in calculations (GGA + U). We have considered two generalized-gradient spin approximation functionals, which are Perdew-Burke-Ernzerhof (PBE) and PBE for solids (PBEsol) for structural parameter calculations when it included Hubbard potential. Although the spin-polarized electronic band structures of PbCo1/2Nb1/2O3 and PbNi1/2Nb1/2O3 systems exhibit metallic property in ferromagnetic phase, a bandgap is observed in spin-down states of PbFe1/2Nb1/2O3 resulting in half-metallic behavior. The main reason for this behavior is attributed to the hybridization between d-states of transition metal atoms and p-states of oxygen atoms. The stability mechanically and the calculated mechanical properties by using elastic constants show that these compounds are mechanically stable in tetragonal phase and have anisotropic character mechanically.

  12. Theoretical and experimental studies of electronic, optical and luminescent properties for Tb-based garnet materials

    NASA Astrophysics Data System (ADS)

    Ding, Shoujun; Zhang, Haotian; Dou, Renqin; Liu, Wenpeng; Sun, Dunlu; Zhang, Qingli

    2018-07-01

    Terbium-aluminum (Tb3Al5O12: TAG) as well as Terbium-scandium-aluminum (Tb3Sc2Al3O12: TSAG) garnet materials have attracted tremendous attention around the world owing to their multifunctional applications. However, the electronic structure, optical and luminescent properties for TAG and TSAG are still requiring elucidation. To solve these intriguing problems, firstly, a systematic theoretical calculation based on the density functional theory methods were carried out on them and their electronic structure and optical properties were obtained. The calculated results indicating that both TAG and TSAG belongs to direct band gap materials category with band gap of 4.46 and 4.05 eV, respectively. Secondly, we compared the calculated results with the experimental results (including band gap, refractive index and reflectivity) and found that they were in good coincident. Lastly, we investigated the luminescence properties of TSAG and evaluated its probability for using as visible phosphor and laser matrix. In addition, a Judd-Ofelt theory calculation was performed on TSAG to reveal the radioactive transition of Tb-4f configuration and the three Judd-Ofelt intense parameters were obtained to be 4.47, 1.37 and 4.23 × 10-20 cm2, respectively. All of the obtained results can provide an essential understanding of TAG and TSAG garnet materials and also useful for the further exploration of them.

  13. The electronic and optical properties of quaternary GaAs1-x-y N x Bi y alloy lattice-matched to GaAs: a first-principles study.

    PubMed

    Ma, Xiaoyang; Li, Dechun; Zhao, Shengzhi; Li, Guiqiu; Yang, Kejian

    2014-01-01

    First-principles calculations based on density functional theory have been performed for the quaternary GaAs1-x-y N x Bi y alloy lattice-matched to GaAs. Using the state-of-the-art computational method with the Heyd-Scuseria-Ernzerhof (HSE) hybrid functional, electronic, and optical properties were obtained, including band structures, density of states (DOSs), dielectric function, absorption coefficient, refractive index, energy loss function, and reflectivity. It is found that the lattice constant of GaAs1-x-y N x Bi y alloy with y/x =1.718 can match to GaAs. With the incorporation of N and Bi into GaAs, the band gap of GaAs1-x-y N x Bi y becomes small and remains direct. The calculated optical properties indicate that GaAs1-x-y N x Bi y has higher optical efficiency as it has less energy loss than GaAs. In addition, it is also found that the electronic and optical properties of GaAs1-x-y N x Bi y alloy can be further controlled by tuning the N and Bi compositions in this alloy. These results suggest promising applications of GaAs1-x-y N x Bi y quaternary alloys in optoelectronic devices.

  14. Structure, Surface Morphology, and Optical and Electronic Properties of Annealed SnS Thin Films Obtained by CBD

    NASA Astrophysics Data System (ADS)

    Reghima, Meriem; Akkari, Anis; Guasch, Cathy; Turki-Kamoun, Najoua

    2014-09-01

    SnS thin films were initially coated onto Pyrex substrates by the chemical bath deposition (CBD) method and annealed at various temperatures ranging from 200°C to 600°C for 30 min in nitrogen gas. X-ray diffraction (XRD) analysis revealed that a structural transition from face-centered cubic to orthorhombic occurs when the annealing temperature is over 500°C. The surface morphology of all thin layers was investigated by means of scanning electron microscopy and atomic force microscopy. The elemental composition of Sn and S, as measured by energy dispersive spectroscopy, is near the stoichiometric ratio. Optical properties studied by means of transmission and reflection measurements show an increase in the absorption coefficient with increasing annealing temperatures. The band gap energy is close to 1.5 eV, which corresponds to the optimum for photovoltaic applications. Last, the thermally stimulated current measurements show that the electrically active traps located in the band gap disappear after annealing at 500°C. These results suggest that, once again, annealing as a post-deposition treatment may be useful for improving the physical properties of the SnS layers included in photovoltaic applications. Moreover, the thermo-stimulated current method may be of practical relevance to explore the electronic properties of more conventional industrial methods, such as sputtering and chemical vapor deposition.

  15. Calculated electronic, transport, and related properties of zinc blende boron arsenide (zb-BAs)

    DOE PAGES

    Nwigboji, Ifeanyi H.; Malozovsky, Yuriy; Franklin, Lashounda; ...

    2016-10-11

    Here, we present the results from ab-initio, self-consistent density functional theory (DFT) calculations of electronic, transport, and bulk properties of zinc blende boron arsenide. We utilized the local density approximation potential of Ceperley and Alder, as parameterized by Vosko and his group, the linear combination of Gaussian orbitals formalism, and the Bagayoko, Zhao, and Williams (BZW) method, as enhanced by Ekuma and Franklin (BZW-EF), in carrying out our completely self-consistent calculations. With this method, the results of our calculations have the full, physical content of density functional theory (DFT). Our results include electronic energy bands, densities of states, effective masses,more » and the bulk modulus. Our calculated, indirect band gap of 1.48 eV, from C to a conduction band minimum close to X, for the room temperature lattice constant of 4.777 Å, is in an excellent agreement with the experimental value of 1.46 6 0.02 eV. We thor-oughly explain the reasons for the excellent agreement between our findings and corresponding, experimental ones. This work provides a confirmation of the capability of DFT to describe accu-rately properties of materials, provides a confirmation of the capability of DFT to describe accu-rately properties of materials, if the computations adhere strictly to the conditions of validity of DFT, as done by the BZW-EF method.« less

  16. Effect of etching time on morphological, optical, and electronic properties of silicon nanowires

    PubMed Central

    2012-01-01

    Owing to their interesting electronic, mechanical, optical, and transport properties, silicon nanowires (SiNWs) have attracted much attention, giving opportunities to several potential applications in nanoscale electronic, optoelectronic devices, and silicon solar cells. For photovoltaic application, a superficial film of SiNWs could be used as an efficient antireflection coating. In this work we investigate the morphological, optical, and electronic properties of SiNWs fabricated at different etching times. Characterizations of the formed SiNWs films were performed using a scanning electron microscope, ultraviolet–visible-near-infrared spectroscopy, and light-beam-induced-current technique. The latter technique was used to determine the effective diffusion length in SiNWs films. From these investigations, we deduce that the homogeneity of the SiNWs film plays a key role on the electronic properties. PMID:22799265

  17. Radiative properties of advanced spacecraft heat shield materials

    NASA Technical Reports Server (NTRS)

    Cunnington, G. R.; Funai, A. I.; Mcnab, T. K.

    1983-01-01

    Experimental results are presented to show the effects of simulated reentry exposure by convective heating and by radiant heating on spectral and total emittance of statically oxidized Inconel 617 and Haynes HS188 superalloys to 1260 K and a silicide coatea (R512E) columbium 752 alloy to 1590 K. Convective heating exposures were conducted in a supersonic arc plasma wind tunnel using a wedge-shaped specimen configuration. Radiant tests were conducted at a pressure of .003 atmospheres of dry air at a flow velocity of several meters per second. Convective heating specimens were subjected to 8, 20, and 38 15-min heating cycles, and radiant heating specimens were tested for 10, 20, 50, and 100 30-min heating cycles. Changes in radiative properties are explained in terms of changes in composition resulting from simulated reentry tests. The methods used to evaluate morphological, compositional and crystallographic changes include: Auger electron spectroscopy; scanning electron microscopy; X-ray diffraction analysis; and electron microprobe analysis.

  18. Carbon nanotube-clamped metal atomic chain

    PubMed Central

    Tang, Dai-Ming; Yin, Li-Chang; Li, Feng; Liu, Chang; Yu, Wan-Jing; Hou, Peng-Xiang; Wu, Bo; Lee, Young-Hee; Ma, Xiu-Liang; Cheng, Hui-Ming

    2010-01-01

    Metal atomic chain (MAC) is an ultimate one-dimensional structure with unique physical properties, such as quantized conductance, colossal magnetic anisotropy, and quantized magnetoresistance. Therefore, MACs show great potential as possible components of nanoscale electronic and spintronic devices. However, MACs are usually suspended between two macroscale metallic electrodes; hence obvious technical barriers exist in the interconnection and integration of MACs. Here we report a carbon nanotube (CNT)-clamped MAC, where CNTs play the roles of both nanoconnector and electrodes. This nanostructure is prepared by in situ machining a metal-filled CNT, including peeling off carbon shells by spatially and elementally selective electron beam irradiation and further elongating the exposed metal nanorod. The microstructure and formation process of this CNT-clamped MAC are explored by both transmission electron microscopy observations and theoretical simulations. First-principles calculations indicate that strong covalent bonds are formed between the CNT and MAC. The electrical transport property of the CNT-clamped MAC was experimentally measured, and quantized conductance was observed. PMID:20427743

  19. Spectroscopic and electric properties of the LiCs molecule: a coupled cluster study including higher excitations

    NASA Astrophysics Data System (ADS)

    Sørensen, L. K.; Fleig, T.; Olsen, J.

    2009-08-01

    Aimed at obtaining complete and highly accurate potential energy surfaces for molecules containing heavy elements, we present a new general-order coupled cluster method which can be applied in the framework of the spin-free Dirac formalism. As an initial application we present a systematic study of electron correlation and relativistic effects on the spectroscopic and electric properties of the LiCs molecule in its electronic ground state. In particular, we closely investigate the importance of excitations higher than coupled cluster doubles, spin-free and spin-dependent relativistic effects and the correlation of outer-core electrons on the equilibrium bond length, the harmonic vibrational frequency, the dissociation energy, the dipole moment and the static electric dipole polarizability. We demonstrate that our new implementation allows for highly accurate calculations not only in the bonding region but also along the complete potential curve. The quality of our results is demonstrated by a vibrational analysis where an almost complete set of vibrational levels has been calculated accurately.

  20. Electronic properties of copper aluminate examined by three theoretical approaches

    NASA Astrophysics Data System (ADS)

    Christensen, Niels; Svane, Axel

    2010-03-01

    Electronic properties of 3R.CuAlO2 are derived vs. pressure from ab initio band structure calculations within the local-density approximation (LDA), LDA+U scheme as well as the quasiparticle self-consistent GW approximation (QSGW, van Schilfgaarde, Kotani, and Falaev). The LDA underestimates the gap and places the Cu-3d states at too high energies. An effective U value, 8.2 eV, can be selected so that LDA+U lowers the 3d states to match XPS data and such that the lowest gap agrees rather well with optical absorption experiments. The electrical field gradient (EFG) on Cu is in error when calculated within the LDA. The agreement with experiment can be improved by LDA+U, but a larger U, 13.5 eV, is needed for full adjustment. QSGW yields correct Cu-EFG and, when electron-hole correlations are included, also correct band gaps. The QSGW and LDA band gap deformation potential values differ significantly.

  1. Magnetic switching in Crx (x = 2-8) and its oxide cluster series

    NASA Astrophysics Data System (ADS)

    Shah, Esha V.; Roy, Debesh R.

    2018-04-01

    First principle studies on the magnetic ground state structure, noncollinearity, binding energy and various electronic properties of a series of Crx (x = 2-8) clusters are performed. In order to investigate the effect of ionization and oxidation on the clusters, the anionic (Crx-) and oxidized (CrxO2) analogues of those clusters are also studied in detail. To calculate adiabatic electron affinity of CrxO2 clusters, additionally CrxO2- analogues are also included in the present work. An interesting even (non-magnetic) - odd (magnetic) feature in the considered cluster series has been noticed. The similar behavior is also reflected from their electronic properties as even (less reactive) - odd (more reactive). The most of the neutral and ionized chromium clusters, viz., Crx and Crx- are found to be noncollinear in their ground states, whereas oxidation stabilized those clusters into the collinear spin alignments. The bond distances of Cr clusters are found to be close with available experimental studies.

  2. Nanomaterials for Electronics and Optoelectronics

    NASA Technical Reports Server (NTRS)

    Koehne, Jessica E.; Meyyappan, M.

    2011-01-01

    Nanomaterials such as carbon nanotubes(CNTs), graphene, and inorganic nanowires(INWs) have shown interesting electronic, mechanical, optical, thermal, and other properties and therefore have been pursued for a variety of applications by the nanotechnology community ranging from electronics to nanocomposites. While the first two are carbon-based materials, the INWs in the literature include silicon, germanium, III-V, II-VI, a variety of oxides, nitrides, antimonides and others. In this talk, first an overview of growth of these three classes of materials by CVD and PECVD will be presented along with results from characterization. Then applications in development of chemical sensors, biosensors, energy storage devices and novel memory architectures will be discussed.

  3. Pursuing prosthetic electronic skin

    NASA Astrophysics Data System (ADS)

    Chortos, Alex; Liu, Jia; Bao, Zhenan

    2016-09-01

    Skin plays an important role in mediating our interactions with the world. Recreating the properties of skin using electronic devices could have profound implications for prosthetics and medicine. The pursuit of artificial skin has inspired innovations in materials to imitate skin's unique characteristics, including mechanical durability and stretchability, biodegradability, and the ability to measure a diversity of complex sensations over large areas. New materials and fabrication strategies are being developed to make mechanically compliant and multifunctional skin-like electronics, and improve brain/machine interfaces that enable transmission of the skin's signals into the body. This Review will cover materials and devices designed for mimicking the skin's ability to sense and generate biomimetic signals.

  4. Characterization-curing-property studies of HBRF 55A resin formulations

    NASA Technical Reports Server (NTRS)

    Pearce, E. M.; Mijovic, J.

    1985-01-01

    Characterization curing property investigations on HBRF 55A resin formulations are reported. The initial studies on as received cured samples cut from a full-size FWC are reviewed. Inadequacies of as-received and aged samples are pointed out and additional electron microscopic evidence is offered. Characterization of as-received ingredients of HBRF 55A formulation is described. Specifically, Epon 826, Epon 828, EpiRez 5022, RD-2 and various amines, including Tonox and Tonox 60.40, were characterized. Cure kinetics of various formulations are investigated. Changes in physical/thermal properties (viscosity, specific heat, thermal conductivity and density) during cure are described.

  5. Density functional theory study of structural, electronic, and thermal properties of Pt, Pd, Rh, Ir, Os and PtPd X (X = Ir, Os, and Rh) alloys

    NASA Astrophysics Data System (ADS)

    Shabbir, Ahmed; Muhammad, Zafar; M, Shakil; M, A. Choudhary

    2016-03-01

    The structural, electronic, mechanical, and thermal properties of Pt, Pd, Rh, Ir, Os metals and their alloys PtPdX (X = Ir, Os and Rh) are studied systematically using ab initio density functional theory. The groundstate properties such as lattice constant and bulk modulus are calculated to find the equilibrium atomic position for stable alloys. The electronic band structure and density of states are calculated to study the electronic behavior of metals on making their alloys. The electronic properties substantiate the metallic behavior for all studied materials. The firstprinciples density functional perturbation theory as implemented in quasi-harmonic approximation is used for the calculations of thermal properties. We have calculated the thermal properties such as the Debye temperature, vibrational energy, entropy and constant-volume specific heat. The calculated properties are compared with the previously reported experimental and theoretical data for metals and are found to be in good agreement. Calculated results for alloys could not be compared because there is no data available in the literature with such alloy composition.

  6. X-ray data booklet. Revision

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

    Vaughan, D.

    A compilation of data is presented. Included are properties of the elements, electron binding energies, characteristic x-ray energies, fluorescence yields for K and L shells, Auger energies, energy levels for hydrogen-, helium-, and neonlike ions, scattering factors and mass absorption coefficients, and transmission bands of selected filters. Also included are selected reprints on scattering processes, x-ray sources, optics, x-ray detectors, and synchrotron radiation facilities. (WRF)

  7. Intellectual Property Rights and International Trade

    DTIC Science & Technology

    2008-10-20

    countries from which the largest number of applications came were India, South Africa, Brazil, Mexico, Malaysia , Egypt, Saudi Arabia, and Colombia.7...industries. Other industries that indirectly benefit from IPR protection include retailers , traders, and CRS-7 8 Stephen E. Siwek, “Engines of Growth...of the total). Other popular items included wearing apparel ($27.0 million in value, 14%); consumer electronics ($16.0 million, 8%); handbags

  8. Arc-evaporated carbon films: optical properties and electron mean free paths

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

    Williams, M.W.; Arakawa, E.T.; Dolfini, S.M.

    1984-01-01

    This paper describes briefly a method which can be used to calculate inelastic mean free paths for electrons with energies in the range of interest for the interpretation of surface phenomena. This method requires a knowledge of the optical properties of the material for the photon energies associated with the oscillator strength of the valence electrons. However, in general it is easier to obtain accurate values of the required properties than it is to measure the electron attenuation lengths in the energy region of interest. This technique, demonstrated here for arc-evaporated carbon, can be used for any material for whichmore » the optical properties can be measured over essentially the whole energy range corresponding to the valence electron response.« less

  9. 7 CFR 550.2 - Definitions.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... disbursements for direct charges for goods and services, the amount of indirect expense incurred, the value of.... Publications mean all types of paper based media including electronic and audio media. Real property means land... medicine or a department of veterinary science or animal pathology or similar unit conducting animal health...

  10. 7 CFR 550.2 - Definitions.

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... disbursements for direct charges for goods and services, the amount of indirect expense incurred, the value of.... Publications mean all types of paper based media including electronic and audio media. Real property means land... medicine or a department of veterinary science or animal pathology or similar unit conducting animal health...

  11. Developing a Security Profile.

    ERIC Educational Resources Information Center

    Woodcock, Chris

    1999-01-01

    Examines the questions schools should address when re-evaluating how to protect people, property, and assets. Questions addressed include where and how to begin to improve security in a school, getting the most protection economically, establishing where electronic security should be used, using surveillance cameras and systems, and what the role…

  12. Understanding the low temperature electrical properties of nanocrystalline tin oxide for gas sensor applications

    NASA Astrophysics Data System (ADS)

    Drake, Christina Hartsell

    Nanocrystalline metal/metal oxide is an important class of transparent and electronic materials due to its potential use in many applications, including gas sensors. At the nanoscale, many of the phenomena observed that give nanocrystalline semiconducting oxide enhanced performance as a gas sensor material over other conventional engineering materials is still poorly understood. This study is aimed at understanding the low temperature electrical and chemical properties of nanocrystalline SnO2 that makes it suitable for room temperature gas detectors. Studies were carried out in order to understand how various synthesis methods affect the surfaces on the nano-oxides, interactions of a target gas (in this study hydrogen) with different surface species, and changes in the electrical properties as a function of dopants and grain size. A correlation between the surface reactions and the electrical response of doped nanocrystalline metal-oxide-semiconductors exposed to a reducing gas is established using Fourier Transform Infrared (FTIR) Spectroscopy attached to a specially built custom designed catalytic cell. First principle calculations of oxygen vacancy concentrations from absorbance spectra are presented. FTIR is used for effectively screening of these nanostructures for gas sensing applications. The effect of processing temperature on the microstructural evolution and on the electronic properties of nanocrystalline trivalent doped-SnO 2 is also presented. This study includes the effect of dopants (In and Ce) on the growth of nano-SnO2, as well as their effects on the electronic properties and gas sensor behavior of the nanomaterial at room temperature. Band bending affects are also investigated for this system and are related to enhanced low temperature gas sensing. The role and importance of oxygen vacancies in the electronic and chemical behavior of surface modified nanocrystalline SnO2 are explored in this study. A generalized explanation for the low temperature gas sensor behavior of nanocrystalline oxide is presented that can be generalized to other nano-oxide systems and be useful in specific engineering of other nanomaterials. Deeper understanding of how nano-oxides react chemically and electronically would be extremely beneficial to issues present in current low cost, low temperature sensor technology. Ability to exactly monitor and then engineer the chemistry of nanostructures in the space charge region as well as the surface is also of great significance. Knowledge of the mechanisms responsible for enhanced sensor response in this material system could viably be applied to other material systems for sensor applications.

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

    Gao, Fei; Kerisit, Sebastien N.; Xie, YuLong

    This annual report presents work carried out during Fiscal Year (FY) 2013 at Pacific Northwest National Laboratory (PNNL) under the project entitled “Science-Driven Candidate Search for New Scintillator Materials” (Project number: PL13-SciDriScintMat-PD05) and led by Dr. Fei Gao. This project is divided into three tasks, namely (1) Ab initio calculations of electronic properties, electronic response functions and secondary particle spectra; (2) Intrinsic response properties, theoretical light yield, and microscopic description of ionization tracks; and (3) Kinetics and efficiency of scintillation: nonlinearity, intrinsic energy resolution, and pulse shape discrimination. Detailed information on the findings and insights obtained in each of thesemore » three tasks are provided in this report. Additionally, papers published this fiscal year or currently in review are included in Appendix together with presentations given this fiscal year.« less

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

    Breznay, Nicholas P.; Hayes, Ian M.; Ramshaw, B. J.

    In this work, we study magnetotransport properties of the electron-doped superconductor Pr 2-xCe xCuO 4±δ with x = 0.14 in magnetic fields up to 92 T, and observe Shubnikov-de Haas magnetic quantum oscillations. The oscillations display a single frequency F = 255 ± 10 T, indicating a small Fermi pocket that is ~1 % of the two-dimensional Brillouin zone and consistent with a Fermi surface reconstructed from the large holelike cylinder predicted for these layered materials. Despite the low nominal doping, all electronic properties including the effective mass and Hall effect are consistent with overdoped compounds. In conclusion, our studymore » demonstrates that the exceptional chemical control afforded by high quality thin films will enable Fermi surface studies deep into the overdoped cuprate phase diagram.« less

  15. The One-Hole, One-Dimensional Hubbard Model at U = ∞

    NASA Astrophysics Data System (ADS)

    Hodge, William; Holzwarth, Natalie; Kerr, William

    2008-03-01

    The Hubbard Hamiltonian is the simplest model that describes interacting electrons on a lattice. In this work, we use the properties of stochastic matrices to examine the ground state with an even number of lattice sites and one electron less than half-filling. We show that there exists a highly symmetric state with energy -2 (in units where t = 1) at all U. At U = ∞ this state becomes the lowest energy state, consistent with the established lower energy bound. ootnotetextS. A. Trugman, Phys. Rev. B 42, 6612 (1990) Using this result, several properties of the strongly coupled ground state are derived, including the chemical potential and momentum distribution. This method may be applicable to other models as well. Disagreements between our results and previous work are examined.

  16. Electronic and structural ground state of heavy alkali metals at high pressure

    DOE PAGES

    Fabbris, G.; Lim, J.; Veiga, L. S. I.; ...

    2015-02-17

    Here, alkali metals display unexpected properties at high pressure, including emergence of low symmetry crystal structures, that appear to occur due to enhanced electronic correlations among the otherwise nearly-free conduction electrons. We investigate the high pressure electronic and structural ground state of K, Rb, and Cs using x-ray absorption spectroscopy and x-ray diffraction measurements together with ab initio theoretical calculations. The sequence of phase transitions under pressure observed at low temperature is similar in all three heavy alkalis except for the absence of the oC84 phase in Cs. Both the experimental and theoretical results point to pressure-enhanced localization of themore » valence electrons characterized by pseudo-gap formation near the Fermi level and strong spd hybridization. Although the crystal structures predicted to host magnetic order in K are not observed, the localization process appears to drive these alkalis closer to a strongly correlated electron state.« less

  17. Synthesis and Characterization of SF-PPV-I

    NASA Technical Reports Server (NTRS)

    Wang, Y.; Fan, Z.; Taft, C.; Sun, S.

    2001-01-01

    Conjugated electro-active polymers find their potential applications in developing variety inexpensive and flexible shaped electronic and photonic devices, such as photovoltaic or photo/electro light emitting devices. In many of these opto-electronic polymeric materials, certain electron rich donors and electron deficient acceptors are needed in order to fine-tune the electronic or photonic properties of the desired materials and structures. While many donor type of conjugated polymers have been widely studied and developed in the past decades, there are relatively fewer acceptor type of conjugated polymers have been developed. Key acceptor type conjugated polymers developed so far include C60 and CN-PPV, and each has its limitations. Due to the complexity and diversity of variety future electronic materials and structural needs, alternative and synthetically amenable acceptor conjugated polymers need to be developed. In this paper, we present the synthesis and characterization of a new acceptor conjugated polymer, a sulfone derivatized polyphenylenevinylene "SF-PPV".

  18. Portable Electron-Beam Free-Form Fabrication System

    NASA Technical Reports Server (NTRS)

    Watson, J. Kevin; Petersen, Daniel D.; Taminger, Karen M.; Hafley, Robert A.

    2005-01-01

    A portable electron-beam free-form fabrication (EB F3) system, now undergoing development, is intended to afford a capability for manufacturing metal parts in nearly net sizes and shapes. Although the development effort is oriented toward the eventual use of systems like this one to supply spare metal parts aboard spacecraft in flight, the basic system design could also be adapted to terrestrial applications in which there are requirements to supply spare parts on demand at locations remote from warehouses and conventional manufacturing facilities. Prior systems that have been considered for satisfying the same requirements (including prior free-form fabrication systems) are not easily portable because of their bulk and massive size. The mechanical properties of the components that such systems produce are often inferior to the mechanical properties of the corresponding original, conventionally fabricated components. In addition, the prior systems are not efficient in the utilization of energy and of feedstock. In contrast, the present developmental system is designed to be sufficiently compact and lightweight to be easily portable, to utilize both energy and material more efficiently, and to produce components that have mechanical properties approximating those of the corresponding original components. The developmental EB F3 system will include a vacuum chamber and associated vacuum pumps, an electron-beam gun and an associated power supply, a multiaxis positioning subsystem, a precise wire feeder, and an instrumentation system for monitoring and control. The electron-beam gun, positioning subsystem, and wire feeder will be located inside the vacuum chamber (see figure). The electron beam gun and the wire feeder will be mounted in fixed positions inside the domed upper portion of the vacuum chamber. The positioning subsystem and ports for the vacuum pumps will be located on a base that could be dropped down to provide full access to the interior of the chamber when not under vacuum. During operation, wire will be fed to a fixed location, entering the melted pool created by the electron beam. Heated by the electron beam, the wire will melt and fuse to either the substrate or with the previously deposited metal wire fused on top of the positioning table. Based on a computer aided design (CAD) model and controlled by a computer, the positioning subsystem

  19. Inorganic nanotubes.

    PubMed

    Tenne, Reshef; Rao, C N R

    2004-10-15

    Following the discovery of carbon fullerenes and carbon nanotubes, it was hypothesized that nanoparticles of inorganic compounds with layered (two-dimensional) structure, such as MoS(2), will not be stable against folding and form nanotubes and fullerene-like structures: IF. The synthesis of numerous other inorganic nanotubes has been reported in recent years. Various techniques for the synthesis of inorganic nanotubes, including high-temperature reactions and strategies based on 'chemie douce' (soft chemistry, i.e. low-temperature) processes, are described. First-principle, density functional theory based calculations are able to provide substantial information on the structure and properties of such nanotubes. Various properties of inorganic nanotubes, including mechanical, electronic and optical properties, are described in brief. Some potential applications of the nanotubes in tribology, protection against impact, (photo)catalysis, batteries, etc., are discussed.

  20. Experimental and first principle study of the structure, electronic, optical and luminescence properties of M-type GdNbO4 phosphor

    NASA Astrophysics Data System (ADS)

    Ding, Shoujun; Zhang, Haotian; Zhang, Qingli; Chen, Yuanzhi; Dou, Renqin; Peng, Fang; Liu, Wenpeng; Sun, Dunlu

    2018-06-01

    In this work, GdNbO4 polycrystalline with monoclinic phase was prepared by traditional high-temperature solid-state reaction. Its structure was determined by X-ray diffraction and its unit cell parameters were obtained with Rietveld refinement method. Its luminescence properties (including absorbance, emission and luminescence lifetime) were investigated with experiment method and the CIE chromaticity coordinate was presented. Furthermore, a systematic theoretical calculation (including band gap, density of states and optical properties) based on the density function theory methods was performed on GdNbO4. Lastly, a comparison between experiment and calculated results was conducted. The calculated and experiment results obtained in this work can provide an essential understanding of GdNbO4 material.

  1. A first-principles study of electronic properties of H and F-terminated zigzag BNC nanoribbons

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

    Alaal, Naresh; Department of Physics, Indian Institute of Technology Bombay, Powai, Mumbai 400076, India.; Department of Materials Engineering, Monash University, Clayton, Victoria -3800, Australia.

    2016-05-06

    Nanoribbons are quasi one-dimensional structures which have interesting electronic properties on the basis of their edge geometries, and width. We studied the electronic properties of hydrogen and fluorine-terminated zigzag BNC nanoribbons (BNCNRs) using a first-principles based density functional theory approach. We considered BNCNRs that were composed of an equal number of C-C and B-N dimers; one of the edges ends with an N atom and opposite edge ends with a C atom. These two edge atoms are passivated by H or F atoms. Our results suggest that hydrogen-terminated BNCNRs (H-BNCNRs) and flourine-terminated BNCNRs (F-BNCNRs) have different electronic properties. H-BNCNRs exhibitmore » intrinsic half-metallic behavior while F-BNCNRs are indirect band gap semiconductors. Chemical functionalization of BNCNRs with H and F atoms show that BNCNRs have a diverse range of electronic properties.« less

  2. Opto-electronic conversion logic behaviour through dynamic modulation of electron/energy transfer states at the TiO2-carbon quantum dot interface.

    PubMed

    Wang, Fang; Zhang, Yonglai; Liu, Yang; Wang, Xuefeng; Shen, Mingrong; Lee, Shuit-Tong; Kang, Zhenhui

    2013-03-07

    Here we show a bias-mediated electron/energy transfer process at the CQDs-TiO(2) interface for the dynamic modulation of opto-electronic properties. Different energy and electron transfer states have been observed in the CQDs-TNTs system due to the up-conversion photoluminescence and the electron donation/acceptance properties of the CQDs decorated on TNTs.

  3. Engineered phages for electronics.

    PubMed

    Cui, Yue

    2016-11-15

    Phages are traditionally widely studied in biology and chemistry. In recent years, engineered phages have attracted significant attentions for functionalization or construction of electronic devices, due to their specific binding, catalytic, nucleating or electronic properties. To apply the engineered phages in electronics, these are a number of interesting questions: how to engineer phages for electronics? How are the engineered phages characterized? How to assemble materials with engineered phages? How are the engineered phages micro or nanopatterned? What are the strategies to construct electronics devices with engineered phages? This review will highlight the early attempts to address these questions and explore the fundamental and practical aspects of engineered phages in electronics, including the approaches for selection or expression of specific peptides on phage coat proteins, characterization of engineered phages in electronics, assembly of electronic materials, patterning of engineered phages, and construction of electronic devices. It provides the methodologies and opens up ex-cit-ing op-por-tu-ni-ties for the development of a variety of new electronic materials and devices based on engineered phages for future applications. Copyright © 2016 Elsevier B.V. All rights reserved.

  4. In situ electronic probing of semiconducting nanowires in an electron microscope.

    PubMed

    Fauske, V T; Erlbeck, M B; Huh, J; Kim, D C; Munshi, A M; Dheeraj, D L; Weman, H; Fimland, B O; Van Helvoort, A T J

    2016-05-01

    For the development of electronic nanoscale structures, feedback on its electronic properties is crucial, but challenging. Here, we present a comparison of various in situ methods for electronically probing single, p-doped GaAs nanowires inside a scanning electron microscope. The methods used include (i) directly probing individual as-grown nanowires with a sharp nano-manipulator, (ii) contacting dispersed nanowires with two metal contacts and (iii) contacting dispersed nanowires with four metal contacts. For the last two cases, we compare the results obtained using conventional ex situ litho-graphy contacting techniques and by in situ, direct-write electron beam induced deposition of a metal (Pt). The comparison shows that 2-probe measurements gives consistent results also with contacts made by electron beam induced deposition, but that for 4-probe, stray deposition can be a problem for shorter nanowires. This comparative study demonstrates that the preferred in situ method depends on the required throughput and reliability. © 2015 The Authors Journal of Microscopy © 2015 Royal Microscopical Society.

  5. Atomistic Tight-Binding Theory Applied to Structural and Optical Properties of Silicon Nanodisks

    NASA Astrophysics Data System (ADS)

    Sukkabot, Worasak

    2018-05-01

    The use of ultrathin crystalline silicon (c-Si) wafers in solar cells necessitates a highly effective light absorber to compensate for poor light absorption. One route to overcoming this problem is to use a periodic array of Si nanodisks on ultrathin c-Si. In the present manuscript, we numerically investigate the effects of the geometrical parameters of the Si nanodisks, including disk diameter (D) and length (L), on the structural and optical properties, using atomistic tight-binding theory. These computations confirm that the electronic structure and optical properties are sensitive to the structural parameters. As the disk diameter and length increase, the single-electron energies decrease, and the single-hole energies increase. These calculations also reveal that, because of the quantum confinement effect, the optical band gaps gradually decrease independently of the increasing disk diameter and length. The optical spectra can be tuned across the visible region by varying the disk diameter and length, which is a useful feature for optimizing light absorption in solar cell applications. As the disk diameter and length increased, the optical intensities also increased; however, the atomistic electron-hole interactions and ground electron-hole wave function overlap progressively decreased. The ground electron-hole wave function overlap, Stokes shift, and fine structure splitting decreased as the disk diameter and length were increased. Thus, Si nanodisks with a large diameter and length might be a suitable candidate source of entangled photons. The Si nanodisks in this study also show promise for applications to solar cells based on ultrathin c-Si wafers.

  6. Investigation of structural and multiferroic properties of three phases of BiFeO3 using modified Becke Johnson potential technique

    NASA Astrophysics Data System (ADS)

    Sagar, Elle; Mahesh, R.; Pavan Kumar, N.; Venugopal Reddy, P.

    2017-11-01

    Electronic band structure, ferroelectric and ferromagnetic properties of Cubic, Tetragonal and Rhombohedral (hexagonal axis) phases of multiferroic BiFeO3 compound has been investigated using first-principles calculations under the generalized gradient (GGA) and TB-mBJ semi local (Tran-Blaha modified Becke-Johnson) potential approximations using WIEN2k code. For this purpose, the total energies were calculated as a function of reduced volumes and the data were fitted to Brich Murnaghan equation. The estimated ground state parameters are found to be comparable with those of experimental ones. The semiconducting behavior of the material was obtained using TB-mBJ method in the spin polarized mode. Analysis of the density of states indicates that the valence band consists of Fe-d and O-p states, while the conduction band is composed of Fe-d and Bi-p states. The analysis of electron localization function shows that stereochemically active lone-pair electrons are present at Bi sites of Rhombohedral and Tetragonal phases and are responsible for the displacements of Bi atoms from the centro-symmetric to the non-centrosymmetric structure leading to the exhibition of ferroelectricity. Further, it has been concluded that the "lone pair" may have been formed due to the hybridization of 6s and 6p atomic orbitals with 6s2 electrons filling one of the resulting orbitals in Bi. The Polarization and the magnetic properties including susceptibility were obtained. The calculated magnetic moments at the iron sites are not integer values, since Fe electrons have a hybridization interaction with the neighboring O ions.

  7. Growth and Characterisation of GaAs/AlGaAs Core-shell Nanowires for Optoelectronic Device Applications

    NASA Astrophysics Data System (ADS)

    Jiang, Nian

    III-V semiconductor nanowires have been investigated as key components for future electronic and optoelectronic devices and systems due to their direct band gap and high electron mobility. Amongst the III-V semiconductors, the planar GaAs material system has been extensively studied and used in industries. Accordingly, GaAs nanowires are the prime candidates for nano-scale devices. However, the electronic performance of GaAs nanowires has yet to match that of state-of-the-art planar GaAs devices. The present deficiency of GaAs nanowires is typically attributed to the large surface-to- volume ratio and the tendency for non-radiative recombination centres to form at the surface. The favoured solution of this problem is by coating GaAs nanowires with AlGaAs shells, which replaces the GaAs surface with GaAs/AlGaAs interface. This thesis presents a systematic study of GaAs/AlGaAs core-shell nanowires grown by metal organic chemical vapour deposition (MOCVD), including understanding the growth, and characterisation of their structural and optical properties. The structures of the nanowires were mainly studied by scanning electron microscopy and transmis- sion electron microscopy (TEM). A procedure of microtomy was developed to prepare the cross-sectional samples for the TEM studies. The optical properties were charac- terised by photoluminescence (PL) spectroscopy. Carrier lifetimes were measured by time-resolved PL. The growth of AlGaAs shell was optimised to obtain the best optical properties, e.g. the strongest PL emission and the longest minority carrier lifetimes. (Abstract shortened by ProQuest.).

  8. Theoretical development and first-principles analysis of strongly correlated systems

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

    Liu, Chen

    A variety of quantum many-body methods have been developed for studying the strongly correlated electron systems. We have also proposed a computationally efficient and accurate approach, named the correlation matrix renormalization (CMR) method, to address the challenges. The initial implementation of the CMR method is designed for molecules which have theoretical advantages, including small size of system, manifest mechanism and strongly correlation effect such as bond breaking process. The theoretic development and benchmark tests of the CMR method are included in this thesis. Meanwhile, ground state total energy is the most important property of electronic calculations. We also investigated anmore » alternative approach to calculate the total energy, and extended this method for magnetic anisotropy energy (MAE) of ferromagnetic materials. In addition, another theoretical tool, dynamical mean- field theory (DMFT) on top of the DFT , has also been used in electronic structure calculations for an Iridium oxide to study the phase transition, which results from an interplay of the d electrons' internal degrees of freedom.« less

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

    Driscoll, S.B.; Walton, T.C.

    Polyimides have gained wide acceptance for use in many aerospace composite, electrical, and industrial applications. The intent of this work is to share with the reader practical knowledge of how some of the currently available commercial systems perform. Several prepreg processable polyimide systems were evaluated for adhesive properties and characterized with the use of SEM, TGA, DSC, TMA, Dynamic Spectroscopy, and Force vs. Time Electronic Impact Analyses for comparison. The chemistry and nature of these resin systems is reviewed, including several BMIs (new hot melts examined)., Amide-Imides (Al) and Thermoplastic Polyimide (TPI). PMR-15 and a high temperature epoxy resin aremore » included for comparison of high temperature properties. 17 references.« less

  10. Simulation of transmission electron microscope images of biological specimens.

    PubMed

    Rullgård, H; Ofverstedt, L-G; Masich, S; Daneholt, B; Oktem, O

    2011-09-01

    We present a new approach to simulate electron cryo-microscope images of biological specimens. The framework for simulation consists of two parts; the first is a phantom generator that generates a model of a specimen suitable for simulation, the second is a transmission electron microscope simulator. The phantom generator calculates the scattering potential of an atomic structure in aqueous buffer and allows the user to define the distribution of molecules in the simulated image. The simulator includes a well defined electron-specimen interaction model based on the scalar Schrödinger equation, the contrast transfer function for optics, and a noise model that includes shot noise as well as detector noise including detector blurring. To enable optimal performance, the simulation framework also includes a calibration protocol for setting simulation parameters. To test the accuracy of the new framework for simulation, we compare simulated images to experimental images recorded of the Tobacco Mosaic Virus (TMV) in vitreous ice. The simulated and experimental images show good agreement with respect to contrast variations depending on dose and defocus. Furthermore, random fluctuations present in experimental and simulated images exhibit similar statistical properties. The simulator has been designed to provide a platform for development of new instrumentation and image processing procedures in single particle electron microscopy, two-dimensional crystallography and electron tomography with well documented protocols and an open source code into which new improvements and extensions are easily incorporated. © 2011 The Authors Journal of Microscopy © 2011 Royal Microscopical Society.

  11. The behavior of beams of relativistic non-thermal electrons under the influence of collisions and synchrotron losses

    NASA Technical Reports Server (NTRS)

    Mctiernan, James M.; Petrosian, Vahe

    1989-01-01

    For many astrophysical situations, such as in solar flares or cosmic gamma-ray bursts, continuum gamma rays with energies up to hundreds of MeV were observed, and can be interpreted to be due to bremsstrahlung radiation by relativistic electrons. The region of acceleration for these particles is not necessarily the same as the region in which the radiation is produced, and the effects of the transport of the electrons must be included in the general problem. Hence it is necessary to solve the kinetic equation for relativistic electrons, including all the interactions and loss mechanisms relevant at such energies. The resulting kinetic equation for non-thermal electrons, including the effects of Coulomb collisions and losses due to synchrotron emission, was solved analytically in some simple limiting cases, and numerically for the general cases including constant and varying background plasma density and magnetic field. New approximate analytic solutions are presented for collision dominated cases, for small pitch angles and all energies, synchrotron dominated cases, both steady-state and time dependent, for all pitch angles and energies, and for cases when both synchrotron and collisional energy losses are important, but for relativistic electrons. These analytic solutions are compared to the full numerical results in the proper limits. These results will be useful for calculation of spectra and angular distribution of the radiation (x rays, gamma-rays, and microwaves) emitted via synchrotron or bremsstrahlung processes by the electrons. These properties and their relevance to observations will be observed in subsequent papers.

  12. Structure for Storing Properties of Particles (PoP)

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

    Patel, N. R.; Mattoon, C. M.; Beck, B. R.

    2014-06-01

    Some evaluated nuclear databases are critical for applications such as nuclear energy, nuclear medicine, homeland security, and stockpile stewardship. Particle masses, nuclear excitation levels, and other “Properties of Particles” are essential for making evaluated nuclear databases. Currently, these properties are obtained from various databases that are stored in outdated formats. Moreover, the “Properties of Particles” (PoP) structure is being designed that will allow storing all information for one or more particles in a single place, so that each evaluation, simulation, model calculation, etc. can link to the same data. Information provided in PoP will include properties of nuclei, gammas andmore » electrons (along with other particles such as pions, as evaluations extend to higher energies). Presently, PoP includes masses from the Atomic Mass Evaluation version 2003 (AME2003), and level schemes and gamma decays from the Reference Input Parameter Library (RIPL-3). The data are stored in a hierarchical structure. An example of how PoP stores nuclear masses and energy levels will be presented here.« less

  13. Structure for Storing Properties of Particles (PoP)

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

    Patel, N.R., E-mail: infinidhi@llnl.gov; Mattoon, C.M.; Beck, B.R.

    2014-06-15

    Evaluated nuclear databases are critical for applications such as nuclear energy, nuclear medicine, homeland security, and stockpile stewardship. Particle masses, nuclear excitation levels, and other “Properties of Particles” are essential for making evaluated nuclear databases. Currently, these properties are obtained from various databases that are stored in outdated formats. A “Properties of Particles” (PoP) structure is being designed that will allow storing all information for one or more particles in a single place, so that each evaluation, simulation, model calculation, etc. can link to the same data. Information provided in PoP will include properties of nuclei, gammas and electrons (alongmore » with other particles such as pions, as evaluations extend to higher energies). Presently, PoP includes masses from the Atomic Mass Evaluation version 2003 (AME2003), and level schemes and gamma decays from the Reference Input Parameter Library (RIPL-3). The data are stored in a hierarchical structure. An example of how PoP stores nuclear masses and energy levels will be presented here.« less

  14. Stretchable and Soft Electronics using Liquid Metals.

    PubMed

    Dickey, Michael D

    2017-07-01

    The use of liquid metals based on gallium for soft and stretchable electronics is discussed. This emerging class of electronics is motivated, in part, by the new opportunities that arise from devices that have mechanical properties similar to those encountered in the human experience, such as skin, tissue, textiles, and clothing. These types of electronics (e.g., wearable or implantable electronics, sensors for soft robotics, e-skin) must operate during deformation. Liquid metals are compelling materials for these applications because, in principle, they are infinitely deformable while retaining metallic conductivity. Liquid metals have been used for stretchable wires and interconnects, reconfigurable antennas, soft sensors, self-healing circuits, and conformal electrodes. In contrast to Hg, liquid metals based on gallium have low toxicity and essentially no vapor pressure and are therefore considered safe to handle. Whereas most liquids bead up to minimize surface energy, the presence of a surface oxide on these metals makes it possible to pattern them into useful shapes using a variety of techniques, including fluidic injection and 3D printing. In addition to forming excellent conductors, these metals can be used actively to form memory devices, sensors, and diodes that are completely built from soft materials. The properties of these materials, their applications within soft and stretchable electronics, and future opportunities and challenges are considered. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  15. Electronic energy loss spectra from mono-layer to few layers of phosphorene

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

    Mohan, Brij, E-mail: brijmohanhpu@yahoo.com; Thakur, Rajesh; Ahluwalia, P. K.

    2016-05-23

    Using first principles calculations, electronic and optical properties of few-layers phosphorene has been investigated. Electronic band structure show a moderate band gap of 0.9 eV in monolayer phosphorene which decreases with increasing number of layers. Optical properties of few-layers of phosphorene in infrared and visible region shows tunability with number of layers. Electron energy loss function has been plotted and huge red shift in plasmonic behaviours is found. These tunable electronic and optical properties of few-layers of phosphorene can be useful for the applications of optoelectronic devices.

  16. Electron beam irradiation effects on ethylene-tetrafluoroethylene copolymer films

    NASA Astrophysics Data System (ADS)

    Nasef, Mohamed Mahmoud; Saidi, Hamdani; Dahlan, Khairul Zaman M.

    2003-12-01

    The effects of electron beam irradiation on ethylene-tetrafluoroethylene copolymer (ETFE) films were studied. Samples were irradiated in air at room temperature by a universal electron beam accelerator for doses ranging from 100 to 1200 kGy. Irradiated samples were investigated with respect to their chemical structure, thermal characteristics, crystallinity and mechanical properties using FTIR, differential scanning calorimeter (DSC) and universal mechanical tester. The interaction of electron irradiation with ETFE films was found to induce dose-dependent changes in all the investigated properties. A mechanism for electron-induced reactions is proposed to explain the structure-property behaviour of irradiated ETFE films.

  17. Electronic conduction in doped multiferroic BiFeO3

    NASA Astrophysics Data System (ADS)

    Yang, Chan-Ho; Seidel, Jan; Kim, Sang-Yong; Gajek, M.; Yu, P.; Holcomb, M. B.; Martin, L. W.; Ramesh, R.; Chu, Y. H.

    2009-03-01

    Competition between multiple ground states, that are energetically similar, plays a key role in many interesting material properties and physical phenomena as for example in high-Tc superconductors (electron kinetic energy vs. electron-electron repulsion), colossal magnetoresistance (metallic state vs. charge ordered insulating state), and magnetically frustrated systems (spin-spin interactions). We are exploring the idea of similar competing phenomena in doped multiferroics by control of band-filling. In this paper we present systematic investigations of divalent Ca doping of ferroelectric BiFeO3 in terms of structural and electronic conduction properties as well as diffusion properties of oxygen vacancies.

  18. ORBKIT: A modular python toolbox for cross-platform postprocessing of quantum chemical wavefunction data.

    PubMed

    Hermann, Gunter; Pohl, Vincent; Tremblay, Jean Christophe; Paulus, Beate; Hege, Hans-Christian; Schild, Axel

    2016-06-15

    ORBKIT is a toolbox for postprocessing electronic structure calculations based on a highly modular and portable Python architecture. The program allows computing a multitude of electronic properties of molecular systems on arbitrary spatial grids from the basis set representation of its electronic wavefunction, as well as several grid-independent properties. The required data can be extracted directly from the standard output of a large number of quantum chemistry programs. ORBKIT can be used as a standalone program to determine standard quantities, for example, the electron density, molecular orbitals, and derivatives thereof. The cornerstone of ORBKIT is its modular structure. The existing basic functions can be arranged in an individual way and can be easily extended by user-written modules to determine any other derived quantity. ORBKIT offers multiple output formats that can be processed by common visualization tools (VMD, Molden, etc.). Additionally, ORBKIT possesses routines to order molecular orbitals computed at different nuclear configurations according to their electronic character and to interpolate the wavefunction between these configurations. The program is open-source under GNU-LGPLv3 license and freely available at https://github.com/orbkit/orbkit/. This article provides an overview of ORBKIT with particular focus on its capabilities and applicability, and includes several example calculations. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

  19. AVC/H.264 patent portfolio license

    NASA Astrophysics Data System (ADS)

    Skandalis, Dean A.

    2006-08-01

    MPEG LA, LLC offers a joint patent license for the AVC (a/k/a H.264) Standard (ISO/IEC IS 14496-10:2004). Like MPEG LA's other licenses, the AVC Patent Portfolio License is offered for the convenience of the marketplace as an alternative enabling users to access essential intellectual property owned by many patent holders under a single license rather than negotiating licenses with each of them individually. The AVC Patent Portfolio License includes essential patents owned by DAEWOO Electronics Corporation; Electronics and Telecommunications Research Institute (ETRI); France Telecom, societe anonyme; Fujitsu Limited; Hitachi, Ltd.; Koninklijke Philips Electronics N.V.; LG Electronics Inc.; Matsushita Electric Industrial Co., Ltd.; Microsoft Corporation; Mitsubishi Electric Corporation; Robert Bosch GmbH; Samsung Electronics Co., Ltd.; Sedna Patent Services, LLC; Sharp Kabushiki Kaisha; Siemens AG; Sony Corporation; The Trustees of Columbia University in the City of New York; Toshiba Corporation; UB Video Inc.; and Victor Company of Japan, Limited. Another is expected also to join as of August 1, 2006. MPEG LA's objective is to provide worldwide access to as much AVC essential intellectual property as possible for the benefit of AVC users. Therefore, any party that believes it has essential patents is welcome to submit them for evaluation of their essentiality and inclusion in the License if found essential.

  20. Near-edge band structures and band gaps of Cu-based semiconductors predicted by the modified Becke-Johnson potential plus an on-site Coulomb U

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

    Zhang, Yubo; Zhang, Jiawei; Wang, Youwei

    Diamond-like Cu-based multinary semiconductors are a rich family of materials that hold promise in a wide range of applications. Unfortunately, accurate theoretical understanding of the electronic properties of these materials is hindered by the involvement of Cu d electrons. Density functional theory (DFT) based calculations using the local density approximation or generalized gradient approximation often give qualitative wrong electronic properties of these materials, especially for narrow-gap systems. The modified Becke-Johnson (mBJ) method has been shown to be a promising alternative to more elaborate theory such as the GW approximation for fast materials screening and predictions. However, straightforward applications of themore » mBJ method to these materials still encounter significant difficulties because of the insufficient treatment of the localized d electrons. We show that combining the promise of mBJ potential and the spirit of the well-established DFT + U method leads to a much improved description of the electronic structures, including the most challenging narrow-gap systems. A survey of the band gaps of about 20 Cu-based semiconductors calculated using the mBJ + U method shows that the results agree with reliable values to within ±0.2 eV.« less

  1. Recent Progress of Textile-Based Wearable Electronics: A Comprehensive Review of Materials, Devices, and Applications.

    PubMed

    Heo, Jae Sang; Eom, Jimi; Kim, Yong-Hoon; Park, Sung Kyu

    2018-01-01

    Wearable electronics are emerging as a platform for next-generation, human-friendly, electronic devices. A new class of devices with various functionality and amenability for the human body is essential. These new conceptual devices are likely to be a set of various functional devices such as displays, sensors, batteries, etc., which have quite different working conditions, on or in the human body. In these aspects, electronic textiles seem to be a highly suitable possibility, due to the unique characteristics of textiles such as being light weight and flexible and their inherent warmth and the property to conform. Therefore, e-textiles have evolved into fiber-based electronic apparel or body attachable types in order to foster significant industrialization of the key components with adaptable formats. Although the advances are noteworthy, their electrical performance and device features are still unsatisfactory for consumer level e-textile systems. To solve these issues, innovative structural and material designs, and novel processing technologies have been introduced into e-textile systems. Recently reported and significantly developed functional materials and devices are summarized, including their enhanced optoelectrical and mechanical properties. Furthermore, the remaining challenges are discussed, and effective strategies to facilitate the full realization of e-textile systems are suggested. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  2. Ab-initio Density Functional Theory (DFT) Studies of Electronic, Transport, and Bulk Properties of Sodium Oxide (Na2O)

    NASA Astrophysics Data System (ADS)

    Polin, Daniel; Ziegler, Joshua; Malozovsky, Yuriy; Bagayoko, Diola

    We present the findings of ab-initio calculations of electronic, transport, and structural properties of cubic sodium oxide (Na2O). These results were obtained using density functional theory (DFT), specifically a local density approximation (LDA) potential, and the linear combination of Gaussian orbitals (LCGO). Our implementation of LCGO followed the Bagayoko, Zhao, and Williams method as enhanced by the work of Ekuma and Franklin (BZW-EF). We describe the electronic band structure of Na2O with a direct band gap of 2.22 eV. Our results include predicted values for the electronic band structure and associated energy eigenvalues, the total and partial density of states (DOS and pDOS), the equilibrium lattice constant of Na2O, and the bulk modulus. We have also calculated the electron and holes effective masses in the Γ to L, Γ to X, and Γ to K directions. Acknowledgments: This work was funded in part by the National Science Foundation (NSF) and the Louisiana Board of Regents, through LASiGMA [Award Nos. EPS- 1003897, NSF (2010-15)-RII-SUBR] and NSF HRD-1002541, the US Department of Energy - National, Nuclear Security Administration (NNSA) (Award No. DE- NA0002630), LaSPACE, and LONI-SUBR.

  3. Electron Beam Sterilization Does Not Have a Detrimental Effect on the Ability of Extracellular Matrix Scaffolds to Support In Vivo Ligament Healing

    PubMed Central

    Proffen, Benedikt L.; Perrone, Gabriel S.; Fleming, Braden C.; Sieker, Jakob T.; Kramer, Joshua; Hawes, Michael L.; Badger, Gary J.; Murray, Martha M.

    2015-01-01

    Purpose Extra-cellular matrix (ECM) scaffolds have been used to enhance anterior cruciate ligament (ACL) repair in large animal models. To translate this technology to clinical care, identifying a method, which effectively sterilizes the material without significantly impairing in vivo function, is desirable. Methods 16 Yorkshire pigs underwent ACL transection and were randomly assigned to bridge-enhanced ACL repair – primary suture repair of the ACL with addition of autologous blood soaked ECM scaffold - with either 1) an aseptically processed ECM scaffold, or 2) an electron beam irradiated ECM scaffold. Primary outcome measures included sterility of the scaffold and biomechanical properties of the scaffold itself and the repaired ligament at eight weeks after surgery. Results Scaffolds treated with 15kGy electron beam irradiation had no bacterial or fungal growth noted, while aseptically processed scaffolds had bacterial growth in all tested samples. The mean biomechanical properties of the scaffold and healing ligament were lower in the electron beam group; however, differences were not statistically significant. Conclusions Electron beam irradiation was able to effectively sterilize the scaffolds. In addition, this technique had only a minimal impact on the in vivo function of the scaffolds when used for ligament healing in the porcine model. PMID:25676876

  4. Study of transport of laser-driven relativistic electrons in solid materials

    NASA Astrophysics Data System (ADS)

    Leblanc, Philippe

    With the ultra intense lasers available today, it is possible to generate very hot electron beams in solid density materials. These intense laser-matter interactions result in many applications which include the generation of ultrashort secondary sources of particles and radiation such as ions, neutrons, positrons, x-rays, or even laser-driven hadron therapy. For these applications to become reality, a comprehensive understanding of laser-driven energy transport including hot electron generation through the various mechanisms of ionization, and their subsequent transport in solid density media is required. This study will focus on the characterization of electron transport effects in solid density targets using the state-of- the-art particle-in-cell code PICLS. A number of simulation results will be presented on the topics of ionization propagation in insulator glass targets, non-equilibrium ionization modeling featuring electron impact ionization, and electron beam guiding by the self-generated resistive magnetic field. An empirically derived scaling relation for the resistive magnetic in terms of the laser parameters and material properties is presented and used to derive a guiding condition. This condition may prove useful for the design of future laser-matter interaction experiments.

  5. Atomic force microscopy for two-dimensional materials: A tutorial review

    NASA Astrophysics Data System (ADS)

    Zhang, Hang; Huang, Junxiang; Wang, Yongwei; Liu, Rui; Huai, Xiulan; Jiang, Jingjing; Anfuso, Chantelle

    2018-01-01

    Low dimensional materials exhibit distinct properties compared to their bulk counterparts. A plethora of examples have been demonstrated in two-dimensional (2-D) materials, including graphene and transition metal dichalcogenides (TMDCs). These novel and intriguing properties at the nano-, molecular- and even monatomic scales have triggered tremendous interest and research, from fundamental studies to practical applications and even device fabrication. The unique behaviors of 2-D materials result from the special structure-property relationships that exist between surface topographical variations and mechanical responses, electronic structures, optical characteristics, and electrochemical properties. These relationships are generally convoluted and sensitive to ambient and external perturbations. Characterizing these systems thus requires techniques capable of providing multidimensional information under controlled environments, such as atomic force microscopy (AFM). Today, AFM plays a key role in exploring the basic principles underlying the functionality of 2-D materials. In this tutorial review, we provide a brief introduction to some of the unique properties of 2-D materials, followed by a summary of the basic principles of AFM and the various AFM modes most appropriate for studying these systems. Following that, we will focus on five important properties of 2-D materials and their characterization in more detail, including recent literature examples. These properties include nanomechanics, nanoelectromechanics, nanoelectrics, nanospectroscopy, and nanoelectrochemistry.

  6. Influence of electron irradiation on the structural and thermal properties of silk fibroin films

    NASA Astrophysics Data System (ADS)

    Asha, S.; Sangappa, Sanjeev, Ganesh

    2015-06-01

    Radiation-induced changes in Bombyx mori silk fibroin (SF) films under electron irradiation were investigated and correlated with dose. SF films were irradiated in air at room temperature using 8 MeV electron beam in the range 0-150 kGy. Various properties of the irradiated SF films were studied using X-ray diffraction (XRD), Differential Scanning Calorimetry (DSC) and Thermogravimetric Analysis (TGA). Electron irradiation was found to induce changes in the physical and thermal properties, depending on the radiation dose.

  7. Fine tuning of graphene properties by modification with aryl halogens

    NASA Astrophysics Data System (ADS)

    Bouša, D.; Pumera, M.; Sedmidubský, D.; Šturala, J.; Luxa, J.; Mazánek, V.; Sofer, Z.

    2016-01-01

    Graphene and its derivatives belong to one of the most intensively studied materials. The radical reaction using halogen derivatives of arene-diazonium salts can be used for effective control of graphene's electronic properties. In our work we investigated the influence of halogen atoms (fluorine, chlorine, bromine and iodine) as well as their position on the benzene ring towards the electronic and electrochemical properties of modified graphenes. The electronegativity as well as the position of the halogen atoms on the benzene ring has crucial influence on graphene's properties due to the inductive and mesomeric effects. The results of resistivity measurement are in good agreement with the theoretical calculations of electron density within chemically modified graphene sheets. Such simple chemical modifications of graphene can be used for controllable and scalable synthesis of graphene with tunable transport properties.Graphene and its derivatives belong to one of the most intensively studied materials. The radical reaction using halogen derivatives of arene-diazonium salts can be used for effective control of graphene's electronic properties. In our work we investigated the influence of halogen atoms (fluorine, chlorine, bromine and iodine) as well as their position on the benzene ring towards the electronic and electrochemical properties of modified graphenes. The electronegativity as well as the position of the halogen atoms on the benzene ring has crucial influence on graphene's properties due to the inductive and mesomeric effects. The results of resistivity measurement are in good agreement with the theoretical calculations of electron density within chemically modified graphene sheets. Such simple chemical modifications of graphene can be used for controllable and scalable synthesis of graphene with tunable transport properties. Electronic supplementary information (ESI) available. See DOI: 10.1039/c5nr06295k

  8. Electron Raman scattering in a double quantum well tuned by an external nonresonant intense laser field

    NASA Astrophysics Data System (ADS)

    Tiutiunnyk, A.; Mora-Ramos, M. E.; Morales, A. L.; Duque, C. M.; Restrepo, R. L.; Ungan, F.; Martínez-Orozco, J. C.; Kasapoglu, E.; Duque, C. A.

    2017-02-01

    In this work we shall present a study of inelastic light scattering involving inter-subband electron transitions in coupled GaAs-(Ga,Al)As quantum wells. Calculations include the electron related Raman differential cross section and Raman gain. The effects of an external nonresonant intense laser field are used in order to tune these output properties. The confined electron states will be described by means of a diagonalization procedure within the effective mass and parabolic band approximations. It is shown that the application of the intense laser field can produce values of the intersubband electron Raman gain above 400 cm-1. The system proposed here is an alternative choice for the development of AlxGa1-xAs semiconductor laser diodes that can be tuned via an external nonresonant intense laser field.

  9. Modelling of electron beam induced nanowire attraction

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

    Bitzer, Lucas A.; Benson, Niels, E-mail: niels.benson@uni-due.de; Schmechel, Roland

    2016-04-14

    Scanning electron microscope (SEM) induced nanowire (NW) attraction or bundling is a well known effect, which is mainly ascribed to structural or material dependent properties. However, there have also been recent reports of electron beam induced nanowire bending by SEM imaging, which is not fully explained by the current models, especially when considering the electro-dynamic interaction between NWs. In this article, we contribute to the understanding of this phenomenon, by introducing an electro-dynamic model based on capacitor and Lorentz force interaction, where the active NW bending is stimulated by an electromagnetic force between individual wires. The model includes geometrical, electrical,more » and mechanical NW parameters, as well as the influence of the electron beam source parameters and is validated using in-situ observations of electron beam induced GaAs nanowire (NW) bending by SEM imaging.« less

  10. Theoretical study of stability and charge-transport properties of coronene molecule and some of its halogenated derivatives: A path to ambipolar organic-based materials?

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

    Sancho-García, J. C., E-mail: jc.sancho@ua.es; Pérez-Jiménez, A. J., E-mail: aj.perez@ua.es

    2014-10-07

    We have carefully investigated the structural and electronic properties of coronene and some of its fluorinated and chlorinated derivatives, including full periphery substitution, as well as the preferred orientation of the non-covalent dimer structures subsequently formed. We have paid particular attention to a set of methodological details, to first obtain single-molecule magnitudes as accurately as possible, including next the use of modern dispersion-corrected methods to tackle the corresponding non-covalently bound dimers. Generally speaking, this class of compounds is expected to self-assembly in neighboring π-stacks with dimer stabilization energies ranging from –20 to –30 kcal mol{sup −1} at close distances around 3.0–3.3more » Å. Then, in a further step, we have also calculated hole and electron transfer rates of some suitable candidates for ambipolar materials, and corresponding charge mobility values, which are known to critically depend on the supramolecular organization of the samples. For coronene and per-fluorinated coronene, we have found high values for their hopping rates, although slightly smaller for the latter due to an increase (decrease) of the reorganization energies (electronic couplings)« less

  11. Influence of functional groups on the photophysical properties of dimethylamino chalcones as laser dyes

    NASA Astrophysics Data System (ADS)

    Ibnaouf, K. H.; Elzupir, A. O.; AlSalhi, M. S.; Alaamer, Abdulaziz S.

    2018-02-01

    In this report, a series of 3-(4-(Dimethylamino) phenyl)-1-(4,3 di-substituted phenyl)-(2E) - propen -1-one chalcones was synthesised and examined as optical materials. The influence of functional groups (FG) and solvents on their photophysical properties was investigated. These include absorption, fluorescence, Stokes shift, and amplified spontaneous emission (ASE). The absorption spectra of all compounds showed a wavelength band in the range 404-429 nm, whereas the fluorescence spectra exhibited a band at 470-535 nm. We found that the fluorescence intensity was inversely proportional to the concentration of chalcones. The FGs and solvents had an amazing effect on the photophysical properties of the synthesised materials. Unexpectedly, the electron withdrawing group showed a highly red shift, whereas the electron donating group exhibited a blue shift. Further, these compounds showed large Stokes shifts (up to 5800 cm-1). ASE was observed under pump pulse laser excitation, and the wavelengths were tuned from 509 to 566 nm.

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

    Gorai, Prashun; Toberer, Eric S.; Stevanović, Vladan

    Here, at room temperature and above, most magnetic materials adopt a spin-disordered (paramagnetic) state whose electronic properties can differ significantly from their low-temperature, spin-ordered counterparts. Yet computational searches for new functional materials usually assume some type of magnetic order. In the present work, we demonstrate a methodology to incorporate spin disorder in computational searches and predict the electronic properties of the paramagnetic phase. We implement this method in a high-throughput framework to assess the potential for thermoelectric performance of 1350 transition-metal sulfides and find that all magnetic systems we identify as promising in the spin-ordered ground state cease to bemore » promising in the paramagnetic phase due to disorder-induced deterioration of the charge carrier transport properties. We also identify promising non-magnetic candidates that do not suffer from these spin disorder effects. In addition to identifying promising materials, our results offer insights into the apparent scarcity of magnetic systems among known thermoelectrics and highlight the importance of including spin disorder in computational searches.« less

  13. A General Design Rule to Manipulate Photocarrier Transport Path in Solar Cells and Its Realization by the Plasmonic-Electrical Effect

    NASA Astrophysics Data System (ADS)

    Sha, Wei E. I.; Zhu, Hugh L.; Chen, Luzhou; Chew, Weng Cho; Choy, Wallace C. H.

    2015-02-01

    It is well known that transport paths of photocarriers (electrons and holes) before collected by electrodes strongly affect bulk recombination and thus electrical properties of solar cells, including open-circuit voltage and fill factor. For boosting device performance, a general design rule, tailored to arbitrary electron to hole mobility ratio, is proposed to decide the transport paths of photocarriers. Due to a unique ability to localize and concentrate light, plasmonics is explored to manipulate photocarrier transport through spatially redistributing light absorption at the active layer of devices. Without changing the active materials, we conceive a plasmonic-electrical concept, which tunes electrical properties of solar cells via the plasmon-modified optical field distribution, to realize the design rule. Incorporating spectrally and spatially configurable metallic nanostructures, thin-film solar cells are theoretically modelled and experimentally fabricated to validate the design rule and verify the plasmonic-tunable electrical properties. The general design rule, together with the plasmonic-electrical effect, contributes to the evolution of emerging photovoltaics.

  14. Glucose sensing molecules having selected fluorescent properties

    DOEpatents

    Satcher, Jr., Joe H.; Lane, Stephen M.; Darrow, Christopher B.; Cary, Douglas R.; Tran, Joe Anh

    2004-01-27

    An analyte sensing fluorescent molecule that employs intramolecular electron transfer is designed to exhibit selected fluorescent properties in the presence of analytes such as saccharides. The selected fluorescent properties include excitation wavelength, emission wavelength, fluorescence lifetime, quantum yield, photostability, solubility, and temperature or pH sensitivity. The compound comprises an aryl or a substituted phenyl boronic acid that acts as a substrate recognition component, a fluorescence switch component, and a fluorophore. The fluorophore and switch component are selected such that the value of the free energy for electron transfer is less than about 3.0 kcal mol.sup.-1. Fluorescent compounds are described that are excited at wavelengths greater than 400 nm and emit at wavelengths greater than 450 nm, which is advantageous for optical transmission through skin. The fluorophore is typically selected from transition metal-ligand complexes and thiazine, oxazine, oxazone, or oxazine-one as well as anthracene compounds. The fluorescent compound can be immobilized in a glucose permeable biocompatible polymer matrix that is implantable below the skin.

  15. Theory of Magnetic Edge States in Chiral Graphene Nanoribbons

    NASA Astrophysics Data System (ADS)

    Capaz, Rodrigo; Yazyev, Oleg; Louie, Steven

    2011-03-01

    Using a model Hamiltonian approach including electron Coulomb interactions, we systematically investigate the electronic structure and magnetic properties of chiral graphene nanoribbons. We show that the presence of magnetic edge states is an intrinsic feature of any smooth graphene nanoribbons with chiral edges, and discover a number of structure-property relations. Specifically, we describe how the edge-state energy gap, zone-boundary edge-state energy splitting, and magnetic moment per edge length depend on the nanoribbon width and chiral angle. The role of environmental screening effects is also studied. Our results address a recent experimental observation of signatures of magnetic ordering at smooth edges of chiral graphene nanoribbons and provide an avenue towards tuning their properties via the structural and environmental degrees of freedom. This work was supported by National Science Foundation Grant No. DMR10-1006184, the U.S. Department of Energy under Contract No. DE-AC02-05CH11231 and the ONR MURI program. RBC acknowledges financial support from Brazilian agencies CNPq, FAPERJ and INCT-Nanomateriais de Carbono.

  16. The effect of boron concentration on the structure and elastic properties of Ru-Ir alloys: first-principles calculations

    NASA Astrophysics Data System (ADS)

    Li, Xiaolong; Zhou, Zhaobo; Hu, Riming; Zhou, Xiaolong; Yu, Jie; Liu, Manmen

    2018-04-01

    The Phase stability, electronic structure, elastic properties and hardness of Ru-Ir alloys with different B concentration were investigated by first principles calculations. The calculated formation enthaplies and cohesive energies show that these compounds are all thermodynamically stable. Information on electronic structure indicates that they possess metallic characteristic and Ru-Ir-B alloys were composed of the Ru-B and Ir-B covalent bond. The elastic properties were calculated, which included bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio and hardness. The calculated results reveal that the plastic of Ru-Ir-B alloys increase with the increase of the content of B atoms, but the hardness of Ru-Ir-B alloys have no substantial progress with the increase of the content of B atoms. However, it is interesting that the hardness of the Ru-Ir-B compound was improved obviously as the B content was higher than 18 atoms because of a phase structure transition.

  17. Fabrication and characterization of morphology-tuned single-crystal monodisperse Fe3O4 nanocrystals

    NASA Astrophysics Data System (ADS)

    Yu, Xuegang; Shan, Yan; Chen, Kezheng

    2018-05-01

    Monodisperse Fe3O4 nanocrystals with different size and morphology have been successfully fabricated by a facile high temperature reflow method. The presented materials were characterized by X-ray diffraction (XRD), fourier transform infrared (FTIR) spectroscopy, transmission electron microscope (TEM), selection area electron diffraction (SAED) and magnetic property measurement system (MPMS). The results showed that the as-prepared materials have face-centered cubic structures. Oleic acid plays a key role in the dispersion of Fe3O4 nanocrystals. The cubic and octahedral nanocrystals are enclosed by {1 0 0} and {1 1 1} lattice planes. The MPMS measurements show that magnetic properties are closely related to the sizes of the materials, and there is a stronger dipolar interaction between Fe3O4 nanocrystals with larger sizes. The controllable magnetic property and good dispersion endow the as-synthesized materials with great potential applications in magnetic fluid fields including sealing, medical equipment, mineral processing and other aspects.

  18. Electronic properties of semiconductor-water interfaces: Predictions from ab-initio molecular dynamics and many-body perturbation theory

    NASA Astrophysics Data System (ADS)

    Pham, Tuan Anh

    2015-03-01

    Photoelectrochemical cells offer a promising avenue for hydrogen production from water and sunlight. The efficiency of these devices depends on the electronic structure of the interface between the photoelectrode and liquid water, including the alignment between the semiconductor band edges and the water redox potential. In this talk, we will present the results of first principles calculations of semiconductor-water interfaces that are obtained with a combination of density functional theory (DFT)-based molecular dynamics simulations and many-body perturbation theory (MBPT). First, we will discuss the development of an MBPT approach that is aimed at improving the efficiency and accuracy of existing methodologies while still being applicable to complex heterogeneous interfaces consisting of hundreds of atoms. We will then present studies of the electronic structure of liquid water and aqueous solutions using MBPT, which represent an essential step in establishing a quantitative framework for computing the energy alignment at semiconductor-water interfaces. Finally, using a combination of DFT-based molecular dynamics simulations and MBPT, we will describe the relationship between interfacial structure, electronic properties of semiconductors and their reactivity in aqueous solutions through a number of examples, including functionalized Si surfaces and GaP/InP surfaces in contact with liquid water. T.A.P was supported by the U.S. Department of Energy at the Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344 and by the Lawrence Fellowship Program.

  19. Soft exfoliation of 2D SnO with size-dependent optical properties

    NASA Astrophysics Data System (ADS)

    Singh, Mandeep; Della Gaspera, Enrico; Ahmed, Taimur; Walia, Sumeet; Ramanathan, Rajesh; van Embden, Joel; Mayes, Edwin; Bansal, Vipul

    2017-06-01

    Two-dimensional (2D) materials have recently gained unprecedented attention as potential candidates for next-generation (opto)electronic devices due to their fascinating optical and electrical properties. Tin monoxide, SnO, is an important p-type semiconductor with applications across photocatalysis (water splitting) and electronics (transistors). However, despite its potential in several important technological applications, SnO remains underexplored in its 2D form. Here we present a soft exfoliation strategy to produce 2D SnO nanosheets with tunable optical and electrical properties. Our approach involves the initial synthesis of layered SnO microspheres, which are readily exfoliated through a low-power sonication step to form high quality SnO nanosheets. We demonstrate that the properties of 2D SnO are strongly dependent on its dimensions. As verified through optical absorption and photoluminescence studies, a strong size-dependent quantum confinement effect in 2D SnO leads to substantial variation in its optical and electrical properties. This results in a remarkable (>1 eV) band gap widening in atomically thin SnO. Through photoconductivity measurements, we further validate a strong correlation between the quantum-confined properties of 2D SnO and the selective photoresponse of atomically thin sheets in the high energy UV light. Such tunable semiconducting properties of 2D SnO could be exploited for a variety of applications including photocatalysis, photovoltaics and optoelectronics in general.

  20. Theoretical study on the electronic structures and phosphorescent properties of four Ir(III) complexes with different substituents on the ancillary ligand

    NASA Astrophysics Data System (ADS)

    Han, Deming; Shang, Xiaohong; Zhang, Gang; Zhao, Lihui

    2013-12-01

    The geometry structures, electronic structures, absorption and phosphorescent properties of four Ir(III) complexes {[(F2-ppy)2Ir(pta-X)], where F2-ppy = (2,4-difluoro)phenylpyridine; pta = pyridine-1,2,4-triazole; X = -CF3; -H; -CH3; -N(CH3)2}, are investigated using the density functional method. The results reveal that the electron-accepting group -CF3 has no obvious effect on absorption and emission properties, while the substitutive group -N(CH3)2 with strong electron-donating ability has obvious effect on the emission properties. The mobility of hole and electron were studied computationally based on the Marcus-Hush theory. Calculations of ionisation potential and electron affinity were used to evaluate the injection abilities of holes and electrons into these complexes. We hope that this theoretical work can provide a suitable guide to the future design and synthesis of novel phosphorescent materials for use in the organic light-emitting diodes.

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