First principles study of structural, vibrational and electronic properties of graphene-like MX 2 (M=Mo, Nb, W, Ta; X=S, Se, Te) monolayers

NASA Astrophysics Data System (ADS)

Ding, Yi; Wang, Yanli; Ni, Jun; Shi, Lin; Shi, Siqi; Tang, Weihua

2011-05-01

Using first principles calculations, we investigate the structural, vibrational and electronic structures of the monolayer graphene-like transition-metal dichalcogenide (MX 2) sheets. We find the lattice parameters and stabilities of the MX 2 sheets are mainly determined by the chalcogen atoms, while the electronic properties depend on the metal atoms. The NbS 2 and TaS 2 sheets have comparable energetic stabilities to the synthesized MoS 2 and WS 2 ones. The molybdenum and tungsten dichalcogenide (MoX 2 and WX 2) sheets have similar lattice parameters, vibrational modes, and electronic structures. These analogies also exist between the niobium and tantalum dichalcogenide (NbX 2 and TaX 2) sheets. However, the NbX 2 and TaX 2 sheets are metals, while the MoX 2 and WX 2 ones are semiconductors with direct-band gaps. When the Nb and Ta atoms are doped into the MoS 2 and WS 2 sheets, a semiconductor-to-metal transition occurs. Comparing to the bulk compounds, these monolayer sheets have similar structural parameters and properties, but their vibrational and electronic properties are varied and have special characteristics. Our results suggest that the graphene-like MX 2 sheets have potential applications in nano-electronics and nano-devices.

Magnetic, electronic and optical properties of different graphene, BN and BC2N nanoribbons

NASA Astrophysics Data System (ADS)

Guerra, T.; Leite, L.; Azevedo, S.; de Lima Bernardo, B.

2017-04-01

Graphene nanoribbons are predicted to be essential components in future nanoelectronics. The size, edge type, form, arrangement of atoms and width of nanoribbons drastically change their properties. However, magnetic, electronic and optical properties of armchair, chevron and sawtooth of graphene, BN and BC2N nanoribbons are not fully understood so far. Here, we make use of first-principles calculations based on the density functional theory (DFT) to investigate the structural, magnetic, electronic and optical properties of nanoribbons of graphene, boron nitride and BC2N with armchair edge, chevron-type and sawtooth forms. The lowest formation energies were found for the armchair and chevron nanoribbons of graphene and boron nitride. We have shown that the imbalance of carbon atoms between different sublattices generates a net magnetic moment. Chevron-type nanoribbons of BC2N and graphene showed a band gap comparable with silicon, and a high light absorption in the visible spectrum when compared to the other configurations.

Electrons on a spherical surface: Physical properties and hollow spherical clusters

NASA Astrophysics Data System (ADS)

Cricchio, Dario; Fiordilino, Emilio; Persico, Franco

2012-07-01

We discuss the physical properties of a noninteracting electron gas constrained to a spherical surface. In particular we consider its chemical potentials, its ionization potential, and its electric static polarizability. All these properties are discussed analytically as functions of the number N of electrons. The trends obtained with increasing N are compared with those of the corresponding properties experimentally measured or theoretically evaluated for quasispherical hollow atomic and molecular clusters. Most of the properties investigated display similar trends, characterized by a prominence of shell effects. This leads to the definition of a scale-invariant distribution of magic numbers which follows a power law with critical exponent -0.5. We conclude that our completely mechanistic and analytically tractable model can be useful for the analysis of self-assembling complex systems.

Metallurgical Mechanisms Controlling Mechanical Properties of Aluminum Alloy 2219 Produced by Electron Beam Freeform Fabrication

NASA Technical Reports Server (NTRS)

Domack, Marcia S.; Tainger, Karen M.

2006-01-01

The electron beam freeform fabrication (EBF3) layer-additive manufacturing process has been developed to directly fabricate complex geometry components. EBF3 introduces metal wire into a molten pool created on the surface of a substrate by a focused electron beam. Part geometry is achieved by translating the substrate with respect to the beam to build the part one layer at a time. Tensile properties demonstrated for electron beam deposited aluminum and titanium alloys are comparable to wrought products, although the microstructures of the deposits exhibit cast features. Understanding the metallurgical mechanisms controlling mechanical properties is essential to maximizing application of the EBF3 process. Tensile mechanical properties and microstructures were examined for aluminum alloy 2219 fabricated over a range of EBF3 process variables. Unique microstructures were observed within the deposited layers and at interlayer boundaries, which varied within the deposit height due to microstructural evolution associated with the complex thermal history experienced during subsequent layer deposition. Microstructures exhibited irregularly shaped grains with interior dendritic structures, described based on overall grain size, morphology, distribution, and dendrite spacing, and were correlated with deposition parameters. Fracture features were compared with microstructural elements to define fracture paths and aid in definition of basic processing-microstructure-property correlations.

Semi-conducting single-walled carbon nanotubes are detrimental when compared to metallic single-walled carbon nanotubes for electrochemical applications.

PubMed

Dong, Qi; Nasir, Muhammad Zafir Mohamad; Pumera, Martin

2017-10-18

As-synthetized single walled carbon nanotubes (SWCNTs) contain both metallic and semiconducting nanotubes. For the electronics, it is desirable to separate semiconducting SWCNTs (s-SWCNTs) from the metallic ones as s-SWCNTs provide desirable electronic properties. Here we test whether ultrapure semi-conducting single-walled carbon nanotubes (s-SWCNTs) provide advantageous electrochemical properties over the as prepared SWCNTs which contain a mixture of semiconducting and metallic CNTs. We test them as a transducer platform which enhanced the detection of target analytes (ascorbic acid, dopamine, uric acid) when compared to a bare glassy carbon (GC) electrode. Despite that, the two materials exhibit significantly different electrochemical properties and performances. A mixture of m-SWCNTs and s-SWCNTs demonstrated superior performance over ultrapure s-SWCNTs with greater peak currents and pronounced shift in peak potentials to lower values in cyclic and differential pulse voltammetry for the detection of target analytes. The mixture of m- and s-SWCNTs displayed about a 4 times improved heterogeneous electron transfer rate as compared to bare GC and a 2 times greater heterogeneous electron transfer rate than s-SWCNTs, demonstrating that ultrapure SWCNTs do not provide any major enhancement over the as prepared SWCNTs.

Experimental Characterization of Electron Beam Welded SAE 5137H Thick Steel Plate

NASA Astrophysics Data System (ADS)

Kattire, Prakash; Bhawar, Valmik; Thakare, Sandeep; Patil, Sachin; Mane, Santosh; Singh, Rajkumar, Dr.

2017-09-01

Electron beam welding is known for its narrow weld zone with high depth to width ratio, less heat affected zone, less distortion and contamination. Electron beam welding is fusion welding process, where high velocity electrons impinge on material joint to be welded and kinetic energy of this electron is transformed into heat upon impact to fuse the material. In the present work electron beam welding of 60 mm thick SAE 5137H steel is studied. Mechanical and metallurgical properties of electron beam welded joint of SAE 5137H were evaluated. Mechanical properties are analysed by tensile, impact and hardness test. Metallurgical properties are investigated through optical and scanning electron microscope. The hardness traverse across weld zone shows HV 370-380, about 18% increase in the tensile strength and very low toughness of weld joint compared to parent metal. Microstructural observation shows equiaxed dendrite in the fusion zone and partial grain refinement was found in the HAZ.

The electronic properties of high (Tc) superconductors probed by positron annihilation

NASA Astrophysics Data System (ADS)

Sundar, C. S.; Bharathi, A.; Jean, Y. C.; Hinks, D. G.; Dabrowski, B.; Zheng, Y.; Mitchell, A. W.; Ho, J. C.; Howell, K. H.; Wachs, A. L.

1989-06-01

The discovery of superconductivity at 30 K in Ba(.6)K(.4) BiO3 has generated considerable excitement in view of the contrasting properties of the Ba-K-Bi-O system when compared to the well known Cu-O based high temperature superconductors. Positron annihilation spectroscopy, which is a sensitive local probe of the electronic and defect properties of a solid, was extensively applied in the study of Cu-O based superconductors. The results of positron lifetime as a function of temperature in Ba-K-Bi-O are presented and compared with the known results in the cuprate superconductors. Plausible reasons for the observed temperature dependence of positron lifetime are presented.

Electronic Properties of Cyclacenes from TAO-DFT

PubMed Central

Wu, Chun-Shian; Lee, Pei-Yin; Chai, Jeng-Da

2016-01-01

Owing to the presence of strong static correlation effects, accurate prediction of the electronic properties (e.g., the singlet-triplet energy gaps, vertical ionization potentials, vertical electron affinities, fundamental gaps, symmetrized von Neumann entropy, active orbital occupation numbers, and real-space representation of active orbitals) of cyclacenes with n fused benzene rings (n = 4–100) has posed a great challenge to traditional electronic structure methods. To meet the challenge, we study these properties using our newly developed thermally-assisted-occupation density functional theory (TAO-DFT), a very efficient method for the study of large systems with strong static correlation effects. Besides, to examine the role of cyclic topology, the electronic properties of cyclacenes are also compared with those of acenes. Similar to acenes, the ground states of cyclacenes are singlets for all the cases studied. In contrast to acenes, the electronic properties of cyclacenes, however, exhibit oscillatory behavior (for n ≤ 30) in the approach to the corresponding properties of acenes with increasing number of benzene rings. On the basis of the calculated orbitals and their occupation numbers, the larger cyclacenes are shown to exhibit increasing polyradical character in their ground states, with the active orbitals being mainly localized at the peripheral carbon atoms. PMID:27853249

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).

The interplay of mutations and electronic properties in disease-related genes

NASA Astrophysics Data System (ADS)

Shih, Chi-Tin; Wells, Stephen A.; Hsu, Ching-Ling; Cheng, Yun-Yin; Römer, Rudolf A.

2012-02-01

Electronic properties of DNA are believed to play a crucial role in many phenomena in living organisms, for example the location of DNA lesions by base excision repair (BER) glycosylases and the regulation of tumor-suppressor genes such as p53 by detection of oxidative damage. However, the reproducible measurement and modelling of charge migration through DNA molecules at the nanometer scale remains a challenging and controversial subject even after more than a decade of intense efforts. Here we show, by analysing 162 disease-related genes from a variety of medical databases with a total of almost 20,000 observed pathogenic mutations, a significant difference in the electronic properties of the population of observed mutations compared to the set of all possible mutations. Our results have implications for the role of the electronic properties of DNA in cellular processes, and hint at the possibility of prediction, early diagnosis and detection of mutation hotspots.

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

Garbuio, Viviana; Pulci, Olivia; Cascella, Michele

The proton disorder in ice has a key role in several properties such as the growth mode, thermodynamical properties, and ferroelectricity. While structural phase transitions from proton disordered to proton ordered ices have been extensively studied, much less is known about their electronic and optical properties. Here, we present ab initio many body perturbation theory-based calculations of the electronic and optical properties of cubic ice at different levels of proton disorder. We compare our results with those from liquid water, that acts as an example of a fully (proton- and oxygen-)disordered system. We find that by increasing the proton disorder,more » a shrinking of the electronic gap occurs in ice, and it is smallest in the liquid water. Simultaneously, the excitonic binding energy decreases, so that the final optical gaps result to be almost independent on the degree of proton disorder. We explain these findings as an interplay between the local dipolar disorder and the electronic correlation.« less

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

Li, Mingda; Cui, Wenping; Dresselhaus, Mildred S.

Crystal dislocations govern the plastic mechanical properties of materials but also affect the electrical and optical properties. However, a fundamental and quantitative quantum field theory of a dislocation has remained undiscovered for decades. Here in this article we present an exactly-solvable one-dimensional quantum field theory of a dislocation, for both edge and screw dislocations in an isotropic medium, by introducing a new quasiparticle which we have called the ‘dislon’. The electron-dislocation relaxation time can then be studied directly from the electron self-energy calculation, which is reducible to classical results. In addition, we predict that the electron energy will experience anmore » oscillation pattern near a dislocation. Compared with the electron density’s Friedel oscillation, such an oscillation is intrinsically different since it exists even with only single electron is present. With our approach, the effect of dislocations on materials’ non-mechanical properties can be studied at a full quantum field theoretical level.« less

Electronic, Mechanical, and Dielectric Properties of Two-Dimensional Atomic Layers of Noble Metals

NASA Astrophysics Data System (ADS)

Kapoor, Pooja; Kumar, Jagdish; Kumar, Arun; Kumar, Ashok; Ahluwalia, P. K.

2017-01-01

We present density functional theory-based electronic, mechanical, and dielectric properties of monolayers and bilayers of noble metals (Au, Ag, Cu, and Pt) taken with graphene-like hexagonal structure. The Au, Ag, and Pt bilayers stabilize in AA-stacked configuration, while the Cu bilayer favors the AB stacking pattern. The quantum ballistic conductance of the noble-metal mono- and bilayers is remarkably increased compared with their bulk counterparts. Among the studied systems, the tensile strength is found to be highest for the Pt monolayer and bilayer. The noble metals in mono- and bilayer form show distinctly different electron energy loss spectra and reflectance spectra due to the quantum confinement effect on going from bulk to the monolayer limit. Such tunability of the electronic and dielectric properties of noble metals by reducing the degrees of freedom of electrons offers promise for their use in nanoelectronics and optoelectronics applications.

Dielectric properties of inorganic fillers filled epoxy thin film

NASA Astrophysics Data System (ADS)

Norshamira, A.; Mariatti, M.

2015-07-01

The demand on the small size and high performance electronics has driven changes in the electronic packaging requirements from discrete capacitor to embedded capacitor. Embedded capacitor can improve electrical performance compared with discrete capacitor. This study aimed to achieve high dielectric of epoxy thin film composite that were targeted for application as embedded capacitor. In this study, inorganic fillers such as Calcium Copper Titanate (CCTO), Iron(III) Oxide (Fe2O3) and Titanium Dioxide (TiO2) were loaded in epoxy system at 5 and 20vol%. Morphology and dielectric properties were investigated to identify the effect of fillers loading and types of fillers on the properties of epoxy thin film composite. Based on the study, CCTO with 20vol% loading was found to have good dielectric properties compared to other type of fillers.

Understanding luminescence properties of grain boundaries in GaN thin films and their atomistic origin

NASA Astrophysics Data System (ADS)

Yoo, Hyobin; Yoon, Sangmoon; Chung, Kunook; Kang, Seoung-Hun; Kwon, Young-Kyun; Yi, Gyu-Chul; Kim, Miyoung

2018-03-01

We report our findings on the optical properties of grain boundaries in GaN films grown on graphene layers and discuss their atomistic origin. We combine electron backscatter diffraction with cathodoluminescence to directly correlate the structural defects with their optical properties, enabling the high-precision local luminescence measurement of the grain boundaries in GaN films. To further understand the atomistic origin of the luminescence properties, we carefully probed atomic core structures of the grain boundaries by exploiting aberration-corrected scanning transmission electron microscopy. The atomic core structures of grain boundaries show different ordering behaviors compared with those observed previously in threading dislocations. Energetics of the grain boundary core structures and their correlation with electronic structures were studied by first principles calculation.

Electron energy can oscillate near a crystal dislocation

DOE PAGES

Li, Mingda; Cui, Wenping; Dresselhaus, Mildred S.; ...

2017-01-25

Crystal dislocations govern the plastic mechanical properties of materials but also affect the electrical and optical properties. However, a fundamental and quantitative quantum field theory of a dislocation has remained undiscovered for decades. Here in this article we present an exactly-solvable one-dimensional quantum field theory of a dislocation, for both edge and screw dislocations in an isotropic medium, by introducing a new quasiparticle which we have called the ‘dislon’. The electron-dislocation relaxation time can then be studied directly from the electron self-energy calculation, which is reducible to classical results. In addition, we predict that the electron energy will experience anmore » oscillation pattern near a dislocation. Compared with the electron density’s Friedel oscillation, such an oscillation is intrinsically different since it exists even with only single electron is present. With our approach, the effect of dislocations on materials’ non-mechanical properties can be studied at a full quantum field theoretical level.« less

Structural, electronic, and thermodynamic properties of curium dioxide: Density functional theory calculations

NASA Astrophysics Data System (ADS)

Hou, Ling; Li, Wei-Dong; Wang, Fangwei; Eriksson, Olle; Wang, Bao-Tian

2017-12-01

We present a systematic investigation of the structural, magnetic, electronic, mechanical, and thermodynamic properties of CmO2 with the local density approximation (LDA)+U and the generalized gradient approximation (GGA)+U approaches. The strong Coulomb repulsion and the spin-orbit coupling (SOC) effects on the lattice structures, electronic density of states, and band gaps are carefully studied, and compared with other A O2 (A =U , Np, Pu, and Am). The ferromagnetic configuration with half-metallic character is predicted to be energetically stable while a charge-transfer semiconductor is predicted for the antiferromagnetic configuration. The elastic constants and phonon spectra show that the fluorite structure is mechanically and dynamically stable. Based on the first-principles phonon density of states, the lattice vibrational energy is calculated using the quasiharmonic approximation. Then, the Gibbs free energy, thermal expansion coefficient, specific heat, and entropy are obtained and compared with experimental data. The mode Grüneisen parameters are presented to analyze the anharmonic properties. The Slack relation is applied to obtain the lattice thermal conductivity in temperature range of 300-1600 K. The phonon group velocities are also calculated to investigate the heat transfer. For all these properties, if available, we compare the results of CmO2 with other A O2 .

A comparative first-principles study of structural and electronic properties among memantine, amantadine and rimantadine

NASA Astrophysics Data System (ADS)

Middleton, Kirsten; Zhang, G. P.; Nichols, Michael R.; George, Thomas F.

2012-05-01

Memantine, amantadine and rimantadine are structurally derived from the same diamondoid, adamantane. These derivatives demonstrate therapeutic efficacy in human diseases: memantine for Alzheimer's disease and amantadine and rimantadine for influenza. In order to better understand some of the properties that distinguish these three compounds, we conduct first-principles calculations on their structure and electronic properties. Our results indicate that protonation has a significant effect on the dipole moment, where the dipole moment in protonated memantine is over eight times larger than in the deprotonated form.

Electronic structure of shandite Co3Sn2S2

NASA Astrophysics Data System (ADS)

Dedkov, Y. S.; Holder, M.; Molodtsov, S. L.; Rosner, H.

2008-03-01

The electronic structure of shandite Co3Sn2S2 was determined by photoelectron spectroscopy and compared with ab initio band structure calculations. Presented results give evidence that this compound has half-metallic ferromagnetic properties.

Structural, electronic, elastic, and thermodynamic properties of CaSi, Ca2Si, and CaSi2 phases from first-principles calculations

NASA Astrophysics Data System (ADS)

Li, X. D.; Li, K.; Wei, C. H.; Han, W. D.; Zhou, N. G.

2018-06-01

The structural, electronic, elastic, and thermodynamic properties of CaSi, Ca2Si, and CaSi2 are systematically investigated by using first-principles calculations method based on density functional theory (DFT). The calculated formation enthalpies and cohesive energies show that CaSi2 possesses the greatest structural stability and CaSi has the strongest alloying ability. The structural stability of the three phases is compared according to electronic structures. Further analysis on electronic structures indicates that the bonding of these phases exhibits the combinations of metallic, covalent, and ionic bonds. The elastic constants are calculated, and the bulk modulus, shear modulus, Young's modulus, Poisson's ratio, and anisotropy factor of polycrystalline materials are deduced. Additionally, the thermodynamic properties were theoretically predicted and discussed.

A comparative study of single-temperature and two-temperature accretion flows around black holes

NASA Astrophysics Data System (ADS)

Dihingia, Indu Kalpa; Das, Santabrata; Mandal, Samir

2018-02-01

We study the properties of sub-Keplerian accretion disk around a stationary black hole, considering bremsstrahlung, synchrotron and Comptonization of synchrotron photons as radiative cooling mechanisms active in the disk. We obtain the solutions of two-temperature global accretion flow (TTAF) and compare it with the results obtained from single-temperature (STAF) model. We observe that flow properties, in particular, the radial profile of electron and ion temperatures differ noticeably in the adopted models for flows with identical boundary conditions fixed at the outer edge of the disk. Since the electron temperature is one of the key factors to regulate the radiative processes, we argue that physically motivated description of electron temperature needs to be considered in studying the astrophysical phenomena around black holes.

Electronic properties of ZnPSe3-MoS2 Van der Waals heterostructure

NASA Astrophysics Data System (ADS)

Sharma, Munish; Kumar, Ashok; Ahluwalia, P. K.

2018-04-01

We present a comparative study of electronic properties of ZnPSe3-MoS2 heterostructure using GGA-PBE functional and DFT-D2 method within the framework of density functional theory (DFT). Electronic band structure for the considered heterostructure shows a direct band gap semiconducting character. A decrease in band gap is observed with the heterostructuring as compared to their constituent pristine monolayers. The alignment of valance band maxima and conduction band minima on different layers in heterostructure indicate the physical separation of charge carriers. A work function of 5.31 eV has been calculated for ZnPSe3-MoS2 heterostructure. These results provide a physical basis for the potential applications of these ZnPSe3-MoS2 heterostructure in optoelectronic devices.

Bilayered graphene/h-BN with folded holes as new nanoelectronic materials: modeling of structures and electronic properties

PubMed Central

Chernozatonskii, Leonid A.; Demin, Viсtor A.; Bellucci, Stefano

2016-01-01

The latest achievements in 2-dimensional (2D) material research have shown the perspective use of sandwich structures in nanodevices. We demonstrate the following generation of bilayer materials for electronics and optoelectronics. The atomic structures, the stability and electronic properties of Moiré graphene (G)/h-BN bilayers with folded nanoholes have been investigated theoretically by ab-initio DFT method. These perforated bilayers with folded hole edges may present electronic properties different from the properties of both graphene and monolayer nanomesh structures. The closing of the edges is realized by C-B(N) bonds that form after folding the borders of the holes. Stable ≪round≫ and ≪triangle≫ holes organization are studied and compared with similar hole forms in single layer graphene. The electronic band structures of the considered G/BN nanomeshes reveal semiconducting or metallic characteristics depending on the sizes and edge terminations of the created holes. This investigation of the new types of G/BN nanostructures with folded edges might provide a directional guide for the future of this emerging area. PMID:27897237

A comparative study of transport properties of monolayer graphene and AlGaN-GaN heterostructure

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

Ozdemir, M. D.; Atasever, O.; Ozdemir, B.

2015-07-15

The electronic transport properties of monolayer graphene are presented with an Ensemble Monte Carlo method where a rejection technique is used to account for the occupancy of the final states after scattering. Acoustic and optic phonon scatterings are considered for intrinsic graphene and in addition, ionized impurity and surface roughness scatterings are considered for the case of dirty graphene. The effect of screening is considered in the ionized impurity scattering of electrons. The time dependence of drift velocity of carriers is obtained where overshoot and undershoot effects are observed for certain values of applied field and material parameters for intrinsicmore » graphene. The field dependence of drift velocity of carriers showed negative differential resistance and disappeared as acoustic scattering becomes dominant for intrinsic graphene. The variation of electron mobility with temperature is calculated for intrinsic (suspended) and dirty monolayer graphene sheets separately and they are compared. These are also compared with the mobility of two dimensional electrons at an AlGaN/GaN heterostructure. It is observed that interface roughness may become very effective in limiting the mobility of electrons in graphene.« less

Dielectric properties of inorganic fillers filled epoxy thin film

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

Norshamira, A., E-mail: myra.arshad@gmail.com; Mariatti, M., E-mail: mariatti@usm.my

2015-07-22

The demand on the small size and high performance electronics has driven changes in the electronic packaging requirements from discrete capacitor to embedded capacitor. Embedded capacitor can improve electrical performance compared with discrete capacitor. This study aimed to achieve high dielectric of epoxy thin film composite that were targeted for application as embedded capacitor. In this study, inorganic fillers such as Calcium Copper Titanate (CCTO), Iron(III) Oxide (Fe{sub 2}O{sub 3}) and Titanium Dioxide (TiO{sub 2}) were loaded in epoxy system at 5 and 20vol%. Morphology and dielectric properties were investigated to identify the effect of fillers loading and types ofmore » fillers on the properties of epoxy thin film composite. Based on the study, CCTO with 20vol% loading was found to have good dielectric properties compared to other type of fillers.« less

Comparative study of metallic silicide-germanide orthorhombic MnP systems.

PubMed

Connétable, Damien; Thomas, Olivier

2013-09-04

We present a comparative study of the structural, energetic, electronic and elastic properties of MX type MnP systems (where X=Si or Ge, and M=Pt, Pd or Ni) using first-principles calculations. The optimized ground state properties of these systems are in excellent agreement with the experimental values. A detailed comparative study of the elastic properties of polycrystalline structures is also presented. We analyze the relationship between the composition and the properties of the systems. Finally, we present the properties of NiSi1-xGex alloys. We show that these properties depend linearly on the Ge content of the alloy. This work has important consequences for semiconductor devices in which silicides, germanides and alloys thereof are used as contact materials.

Investigations of mechanical, electronic, and magnetic properties of non-magnetic MgTe and ferro-magnetic Mg0.75 TM 0.25Te (TM = Fe, Co, Ni): An ab-initio calculation

NASA Astrophysics Data System (ADS)

Q, Mahmood; S, M. Alay-e.-Abbas; I, Mahmood; Mahmood, Asif; N, A. Noor

2016-04-01

The mechanical, electronic and magnetic properties of non-magnetic MgTe and ferro-magnetic (FM) Mg0.75 TM 0.25Te (TM = Fe, Co, Ni) in the zinc-blende phase are studied by ab-initio calculations for the first time. We use the generalized gradient approximation functional for computing the structural stability, and mechanical properties, while the modified Becke and Johnson local (spin) density approximation (mBJLDA) is utilized for determining the electronic and magnetic properties. By comparing the energies of non-magnetic and FM calculations, we find that the compounds are stable in the FM phase, which is confirmed by their structural stabilities in terms of enthalpy of formation. Detailed descriptions of elastic properties of Mg0.75 TM 0.25Te alloys in the FM phase are also presented. For electronic properties, the spin-polarized electronic band structures and density of states are computed, showing that these compounds are direct bandgap materials with strong hybridizations of TM 3d states and Te p states. Further, the ferromagnetism is discussed in terms of the Zener free electron model, RKKY model and double exchange model. The charge density contours in the (110) plane are calculated to study bonding properties. The spin exchange splitting and crystal field splitting energies are also calculated. The distribution of electron spin density is employed in computing the magnetic moments appearing at the magnetic sites (Fe, Co, Ni), as well as at the non-magnetic sites (Mg, Te). It is found that the p-d hybridization causes not only magnetic moments on the magnetic sites but also induces negligibly small magnetic moments at the non-magnetic sites.

State-specific transport properties of electronically excited Ar and C

NASA Astrophysics Data System (ADS)

Istomin, V. A.; Kustova, E. V.

2018-05-01

In the present study, a theoretical model of state-resolved transport properties in electronically excited atomic species developed earlier is applied to argon and carbon atomic species. It is shown that for Ar and C, similarly to the case of atomic nitrogen and oxygen, the Slater-like models can be applied to calculate diameters of electronically excited atoms. Using the Slater-like model it is shown that for half-filled N (2 px1py1pz1) and full-filled Ar (3 px2py2pz2) electronic shells the growth of atomic radius goes slowly compared to C (2 px1py1) and O (2 px2py1pz1). The effect of collision diameters on the transport properties of Ar and C is evaluated. The influence of accounted number of electronic levels on the transport coefficients is examined for the case of Boltzmann distributions over electronic energy levels. It is emphasized that in the temperature range 1000-14000 K, for Boltzmann-like distributions over electronic states the number of accounted electronic levels do not influence the transport coefficients. Contrary to this, for higher temperatures T > 14000 K this effect becomes of importance, especially for argon.

Spectral ellipsometry studying of iron's optical and electronic properties

NASA Astrophysics Data System (ADS)

Chernukha, Yevheniia; Stashchuk, Vasyl S.; Polianska, Olena; Oshtuk, Olexsandr

2014-05-01

Fe's optical and electronic properties were investigated at room temperature in different structural states. The sample's surface was explored in wide spectral range λ = 0,23-17,0 μm (E = 4,96 - 0,07 еV ) by the Beatty's spectral ellipsometry method. While an experiment was carried out ellipsometry parameters Δ and ψ were measure near the principal angle of incidence. The refraction index R , permittivity Ɛ and optical conductivity σ( hν ) , that is proportional to the interband density of electronic states, were calculated using these parameters. Fe's optical conductivities in liquid, amorphous and crystalline states were compared in this work. The optical conductivity was calculated using the published data of the iron's density of electronic states in crystalline, amorphous and liquid states for the comparison of the experimental and theoretical results. It is shown that, at structural transformations "amorphous, liquid state- crystalline state", the optical properties of metallic iron are determined, in the first turn, by the nearest neighborhood, and the electronic structure is not subjected to significant modifications.

Electronic and optical properties of graphene-like InAs: An ab initio study

NASA Astrophysics Data System (ADS)

Sohrabi, Leila; Boochani, Arash; Ali Sebt, S.; Mohammad Elahi, S.

2018-03-01

The present work initially investigates structural, optical, and electronic properties of graphene-like InAs by using the full potential linear augmented plane wave method in the framework of density functional theory and is then compared with the bulk Indium Arsenide in the wurtzite phase. The lattice parameters are optimized with GGA-PBE and LDA approximations for both 2D- and 3D-InAs. In order to study the electronic properties of graphene-like InAs and bulk InAs in the wurtzite phase, the band gap is calculated by GGA-PBG and GGA-EV approximations. Moreover, optical parameters of graphene-like InAs and bulk InAs such as the real and imaginary parts of dielectric function, electron energy loss function, refractivity, extinction and absorption coefficients, and optical conductivity are investigated. Plasmonic frequencies of 2D- and 3D-InAs are also calculated by using maximum electron energy loss function and the roots of the real part of the dielectric function.

First-principles study on the electronic, optical, and transport properties of monolayer α- and β-GeSe

DOE PAGES

Xu, Yuanfeng; Zhang, Hao; Shao, Hezhu; ...

2017-12-15

The extraordinary properties and the novel applications of black phosphorene induce the research interest in the monolayer group-IV monochalcogenides. Here using first-principles calculations, we systematically investigate the electronic, transport, and optical properties of monolayer α- and β-GeSe, revealing a direct band gap of 1.61 eV for monolayer α-GeSe and an indirect band gap of 2.47 eV for monolayer β-GeSe. For monolayer β-GeSe, the electronic/hole transport is anisotropic, with an extremely high electron mobility of 2.93×104cm2/Vs along the armchair direction, comparable to that of black phosphorene. However, for β-GeSe, robust band gaps nearly independent of the applied tensile strain along themore » armchair direction are observed. Both monolayer α- and β-GeSe exhibit anisotropic optical absorption in the visible spectrum.« less

Investigation on microstructure and mechanical properties on pulsed current gas tungsten arc welded super alloy 617

NASA Astrophysics Data System (ADS)

Mageshkumar, K.; Kuppan, P.; Arivazhagan, N.

2017-11-01

The present research work investigates the metallurgical and mechanical properties of weld joint fabricated by alloy 617 by pulsed current gas tungsten arc welding (PCGTAW) technique. Welding was done by ERNiCrCoMo-1 filler wire. Optical and Scanning Electron Microscope (SEM) revealed the fine equiaxed dendritic in the fusion zone. Electron Dispersive Spectroscopy (EDS) demonstrates the presence of Mo-rich secondary phases in the grain boundary regions. Tensile test shows improved mechanical properties compared to the continuous current mode. Bend test didn’t indicate the presence of defects in the weldments.

Structural stability and electronic structure of transition metal compound: HfN

NASA Astrophysics Data System (ADS)

Sarwan, Madhu; Shukoor, V. Abdul; Singh, Sadhna

2018-05-01

The structural stability of transition metal nitride (HfN) has been investigated using density functional theory (DFT) with the help of Quantum-espresso codes. Our calculations confirm that the hafnium nitride (HfN) is stable in zinc-blende (B3) and rock-salt (B1) type structure. We have also reported the structural and electronic properties of HfN compound. These structural properties have been compared with experimental and theoretical data available on this compound.

Electronic and optical properties of antiferromagnetic iron doped NiO - A first principles study

NASA Astrophysics Data System (ADS)

Petersen, John E.; Twagirayezu, Fidele; Scolfaro, Luisa M.; Borges, Pablo D.; Geerts, Wilhelmus J.

2017-05-01

Antiferromagnetic NiO is a candidate for next generation high-speed and scaled RRAM devices. Here, electronic and optical properties of antiferromagnetic NiO: Fe 25% in the rock salt structure are studied and compared to intrinsic NiO. From density of states and complex dielectric function analysis, the first optical transition is found to be at lower frequency than intrinsic NiO due to an Fe impurity level being the valence band maximum. The resulting effects on refractive index, reflectivity, absorption, optical conductivity and loss function for Fe-doped NiO are compared to those of intrinsic NiO, and notable differences are analyzed. The electronic component of the static dielectric constant of NiO: Fe 25% is calculated to be about 2% less than that of intrinsic NiO.

Deconvoluting the Photonic and Electronic Response of 2D Materials: The Case of MoS 2

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

Zhang, Kehao; Borys, Nicholas J.; Bersch, Brian M.

Evaluating and tuning the properties of two-dimensional (2D) materials is a major focus of advancing 2D science and technology. While many claim that the photonic properties of a 2D layer provide evidence that the material is "high quality", this may not be true for electronic performance. In this work, we deconvolute the photonic and electronic response of synthetic monolayer molybdenum disulfide. We demonstrate that enhanced photoluminescence can be robustly engineered via the proper choice of substrate, where growth of MoS 2 on r-plane sapphire can yield > 100x enhancement in PL and carrier lifetime due to increased molybdenum-oxygen bonding comparedmore » to that of traditionally grown MoS 2 on c-plane sapphire. These dramatic enhancements in optical properties are similar to those of super-acid treated MoS 2 , and suggest that the electronic properties of the MoS 2 are also superior. However, a direct comparison of the charge transport properties indicates that the enhanced PL due to increased Mo-O bonding leads to p-type compensation doping, and is accompanied by a 2x degradation in transport properties compared to MoS 2 grown on c-plane sapphire. This work provides a foundation for understanding the link between photonic and electronic performance of 2D semiconducting layers, and demonstrates that they are not always correlated.« less

Deconvoluting the Photonic and Electronic Response of 2D Materials: The Case of MoS 2

DOE PAGES

Zhang, Kehao; Borys, Nicholas J.; Bersch, Brian M.; ...

2017-12-05

Evaluating and tuning the properties of two-dimensional (2D) materials is a major focus of advancing 2D science and technology. While many claim that the photonic properties of a 2D layer provide evidence that the material is "high quality", this may not be true for electronic performance. In this work, we deconvolute the photonic and electronic response of synthetic monolayer molybdenum disulfide. We demonstrate that enhanced photoluminescence can be robustly engineered via the proper choice of substrate, where growth of MoS 2 on r-plane sapphire can yield > 100x enhancement in PL and carrier lifetime due to increased molybdenum-oxygen bonding comparedmore » to that of traditionally grown MoS 2 on c-plane sapphire. These dramatic enhancements in optical properties are similar to those of super-acid treated MoS 2 , and suggest that the electronic properties of the MoS 2 are also superior. However, a direct comparison of the charge transport properties indicates that the enhanced PL due to increased Mo-O bonding leads to p-type compensation doping, and is accompanied by a 2x degradation in transport properties compared to MoS 2 grown on c-plane sapphire. This work provides a foundation for understanding the link between photonic and electronic performance of 2D semiconducting layers, and demonstrates that they are not always correlated.« less

Electronic and elastic properties of new semiconducting oP(12)-type RuB(2) and OsB(2).

PubMed

Hao, Xianfeng; Xu, Yuanhui; Gao, Faming

2011-03-30

Using first-principles total energy calculations we investigate the structural, elastic and electronic properties of new hypothetical oP(12)-type phase RuB(2) and OsB(2). The calculations indicate that the oP(12)-type phase RuB(2) and OsB(2) are thermodynamically and mechanically stable. Remarkably, the new phases RuB(2) and OsB(2) are predicted to be semiconductors, and the appearance of band gaps is ascribed to the enhanced B-B covalent hybridization. Compared to metallic oP(6)-type RuB(2) and OsB(2) phases, the new phases possess similar mechanical properties and hardness. The combination of the probability of tunable electronic properties, strong stiffness and high hardness make RuB(2) and OsB(2) attractive and interesting for advanced applications. © 2011 IOP Publishing Ltd

First principles electronic and thermal properties of some AlRE intermetallics

NASA Astrophysics Data System (ADS)

Srivastava, Vipul; Sanyal, Sankar P.; Rajagopalan, M.

2008-10-01

A study on structural and electronic properties of non-magnetic cubic B 2-type AlRE (RE=Sc, Y, La, Ce, Pr and Lu) intermetallics has been done theoretically. The self-consistent tight binding linear muffin tin orbital method is used to describe the electronic properties of these intermetallics at ambient and at high pressure. These compounds show metallic behavior under ambient conditions. The variation of density of states under compression indicates some possibility of structural phase transformation in AlLa, AlCe and AlPr. Thermal properties like Debye temperature and Grüneisen constant are calculated at T=0 K and at ambient pressure within the Debye-Grüneisen model and compared with the others’ theoretical results. Our results are in good agreement. We have also performed a pressure-induced variation of Debye temperature and have found a decrease in Debye temperature around 40 kbar in AlRE (RE=La, Ce, Pr) intermetallics.

A comparative study on vibrational, conformational and electronic structure of 2-chloro-4-methyl-3-nitropyridine and 2-chloro-6-methylpyridine

NASA Astrophysics Data System (ADS)

Arjunan, V.; Saravanan, I.; Marchewka, Mariusz K.; Mohan, S.

Experimental FTIR and FT-Raman spectroscopic analysis of 2-chloro-4-methyl-3-nitropyridine (2C4M3NP) and 2-chloro-6-methylpyridine (2C6MP) have been performed. A detailed quantum chemical calculations have been carried out using B3LYP and B3PW91 methods with 6-311++G** and cc-pVTZ basis sets. Conformation analysis was carried for 2C4M3NP and 2C6MP. The temperature dependence of thermodynamic properties has been analysed. The atomic charges, electronic exchange interaction and charge delocalisation of the molecule have been performed by natural bond orbital (NBO) analysis. Molecular electrostatic surface potential (MESP), total electron density distribution and frontier molecular orbitals (FMOs) are constructed at B3LYP/6-311++G** level to understand the electronic properties. The charge density distribution and site of chemical reactivity of the molecules have been obtained by mapping electron density isosurface with electrostatic potential surfaces (ESP). The electronic properties, HOMO and LUMO energies were measured by time-dependent TD-DFT approach.

The electronic structure, elastic and optical properties of Cu2ZnGe(SexS1 - x)4 alloys: density functional calculations

NASA Astrophysics Data System (ADS)

Shen, Kesheng; Jia, Guangrui; Zhang, Xianzhou; Jiao, Zhaoyong

2016-10-01

The electronic structure, elastic and optical properties of Cu2ZnGe(SexS1 - x)4 alloys are systematically analysed using first-principles calculations. The lattice parameters agree well with the theoretical and experimental values which are searched as complete as possible indicating our calculations are reliable. The elastic properties are investigated first and are compared with the similar compounds CZTS and CZTSe due to the unavailable experimental data currently. The variation of the optical properties caused by the increase of Se/S ratio is discussed. The static optical constants are calculated and the corrected values are also predicted according to the available experimental data.

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.

Semiclassical transport properties of IrGa₃: a promising thermoelectric material.

PubMed

Alvarez Quiceno, Juan Camilo; Dalpian, Gustavo; Fazzio, Adalberto; Osorio-Guillén, Jorge M

2018-01-09

IrGa3 is an intermetallic compound which is expected to be a metal, but a study on the electronic properties of this material to confirm its metallic character is not available in the literature. In this work, we report for the first time a first-principles Density Functional Theory and semiclassical Boltzmann theory study of the structural, electronic and transport properties of this material. The inclusion of the spin-orbit coupling term is crucial to calculate accurately the electronic properties of this compound. We have established that IrGa3 is an indirect semiconductor with a narrow gap of 0.07 eV. From semiclassical Boltzmann transport theory, it is inferred that this material, with the appropriate hole concentration, could have a thermoelectric figure of merit at room temperature comparable to other intermetallic compounds such as FeGa3, though the transport properties of IrGa3 are highly anisotropic. . © 2018 IOP Publishing Ltd.

The study of electronic structure and properties of silicene for gas sensor application

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

Wella, Sasfan A.; Syaputra, Marhamni; Wungu, Triati D. K., E-mail: triati@fi.itb.ac.id

2016-03-11

In this study, we investigated the adsorption of gas molecules (H{sub 2}S, CO) on pristine silicene using first principles calculation. The structure, electronic properties, and adsorption energy of H{sub 2}S,CO/silicene are discussed thoroughly. We found that the pristine silicenewith low buckling structure is the most stable as compared with planar and high buckling structures. Silicene was able to detect a gas molecule which can be observed according tothe density of states analysis. Though a gas molecule adsorbed weakly, the electronic properties of the low buckling pristine silicene changed from semi-metal (zero band gap) to semiconductor. The adsorption energy of H{submore » 2}S and CO on silicene is 0.075 eV and 0.06 eV, respectively.« less

Electronic structure and optical properties of Si, Ge and diamond in the lonsdaleite phase.

PubMed

De, Amrit; Pryor, Craig E

2014-01-29

Crystalline semiconductors may exist in different polytypic phases with significantly different electronic and optical properties. In this paper, we calculate the electronic structure and optical properties of diamond, Si and Ge in the lonsdaleite (hexagonal diamond) phase using a transferable model empirical pseudopotential method with spin–orbit interactions. We calculate their band structures and extract various relevant parameters. Differences between the cubic and hexagonal phases are highlighted by comparing their densities of states. While diamond and Si remain indirect gap semiconductors in the lonsdaleite phase, Ge transforms into a direct gap semiconductor with a much smaller bandgap. We also calculate complex dielectric functions for different optical polarizations and find strong optical anisotropy. We further provide expansion parameters for the dielectric functions in terms of Lorentz oscillators.

Time-resolved electronic and optical properties of a thiolate-protected Au38 nanocluster

NASA Astrophysics Data System (ADS)

Meng, Qingguo; May, Stanley P.; Berry, Mary T.; Kilin, Dmitri S.

2015-02-01

Density functional theory and density matrix theory are employed to investigate the time-dependent optical and electronic properties of an Au14 nanocluster protected by six cyclic thiolate ligands, Au4(SCH3)4. The Au14[Au4(SCH3)4]6 nanocluster, i.e. Au38(SCH3)24, is equivalent to a truncated-octahedral face-centred cubic Au38 core coated by a monolayer of 24 methylthiol molecules. The electronic and optical properties, such as density of states, linear absorption spectra, nonradiative nonadiabatic dissipative electronic dynamics and radiative emission spectra were calculated and compared for the core Au14 and thiolate-protected Au38(SCH3)24 nanocluster. The main observation from computed photoluminescence for both models is a mechanism of radiative emission. Specifically, a strong contribution to light emission intensity originates from intraband transitions inside the conduction band (CB) in addition to interband LUMO → HOMO transition (HOMO: highest occupied molecular orbital and LUMO: lowest unoccupied molecular orbital). Such comparison clarifies the contributions from Au core and methylthiol ligands to the electronic and optical properties of the Au38(SCH3)24 nanocluster.

Electronic and structural properties of vacancies and hydrogen adsorbates on trilayer graphene

NASA Astrophysics Data System (ADS)

Menezes, Marcos G.; Capaz, Rodrigo B.

2015-08-01

Using ab initio calculations, we study the electronic and structural properties of vacancies and hydrogen adsorbates on trilayer graphene. Those defects are found to share similar low-energy electronic features, since they both remove a pz electron from the honeycomb lattice and induce a defect level near the Fermi energy. However, a vacancy also leaves unpaired σ electrons on the lattice, which lead to important structural differences and also contribute to magnetism. We explore both ABA and ABC stackings and compare properties such as formation energies, magnetic moments, spin density and the local density of states (LDOS) of the defect levels. These properties show a strong sensitivity to the layer in which the defect is placed and smaller sensitivities to sublattice placing and stacking type. Finally, for the ABC trilayer, we also study how these states behave in the presence of an external field, which opens a tunable gap in the band structure of the non-defective system. The pz defect states show a strong hybridization with band states as the field increases, with reduction and eventually loss of magnetization, and a non-magnetic, midgap-like state is found when the defect is at the middle layer.

Electronic and Structural Properties of Vacancies and Hydrogen Adsorbates on Trilayer Graphene

NASA Astrophysics Data System (ADS)

Menezes, Marcos; Capaz, Rodrigo

2015-03-01

Using ab initio calculations, we study the electronic and structural properties of vacancies and hydrogen adsorbates on trilayer graphene. Those defects are found to share similar low-energy electronic features, since they both remove a pz electron from the honeycomb lattice and induce a defect level near the Fermi energy. However, a vacancy also leaves unpaired σ electrons on the lattice, which lead to important structural differences and also contribute to magnetism. We explore both ABA and ABC stackings and compare properties such as formation energies, magnetic moments, spin density and the local density of states (LDOS) of the defect levels. These properties show a strong sensitivity to the layer in which the defect is placed and smaller sensitivities to sublattice placing and stacking type. Finally, for the ABC trilayer, we also study how these states behave in the presence of an external electrical field, which opens a tunable gap in the band structure of the non-defective system. The pz defect states show a strong hybridization with band states as the field increases, with reduction and eventually loss of magnetization, and a non-magnetic, midgap-like state is found when the defect is at the middle layer.

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.

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.

Hybrid functional study of α-uranium

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

Kaur, Gurpreet, E-mail: gurpreet@igcar.gov.in; Chinnappan, Ravi; Panigrahi, B. K.

2016-05-23

We have used the hybrid density functionals to study the structural and electronic properties of alpha-U. The fraction of exact Hartree Folk exchange used is varied from 0.0 to 0.6. The equilibrium volume is found to be underestimated and bulk modulus overestimated with HSE as compared to both calculated by PBE and the experimental values. Electronic bands below the Fermi level are found to shift to lower energy with respect to PBE electronic bands which itself gives the bands shifted to lower energies as compared to UPS experiments.

Ab initio density functional theory investigation of electronic properties of semiconducting single-walled carbon nanotube bundles

NASA Astrophysics Data System (ADS)

Moradian, Rostam; Behzad, Somayeh; Azadi, Sam

2008-09-01

By using ab initio density functional theory we investigated the structural and electronic properties of semiconducting (7, 0), (8, 0) and (10, 0) carbon nanotube bundles. The energetic and electronic evolutions of nanotubes in the bundling process are also studied. The effects of inter-tube coupling on the electronic dispersions of semiconducting carbon nanotube bundles are demonstrated. Our results show that the inter-tube coupling decreases the energy gap in semiconducting nanotubes. We found that bundles of (7, 0) and (8, 0) carbon nanotubes have metallic feature, while (10, 0) bundle is a semiconductor with an energy gap of 0.22 eV. To clarify our results the band structures of isolated and bundled nanotubes are compared.

Long-Lived Pure Electron Plasma in Ring Trap-1

NASA Astrophysics Data System (ADS)

Saitoh, Haruhiko; Yoshida, Zensho; Morikawa, Junji; Watanabe, Sho; Yano, Yoshihisa; Suzuki, Junko

The Ring Trap-1 (RT-1) experiment succeeded in producing a long-lived (of the order 102 s), stable, non-neutral (pure electron) plasma. Electrons are confined by a magnetospheric dipole field. To eliminate a loss channel of the plasmas caused by support structures, a superconducting coil was magnetically levitated. This coil levitation drastically improved the confinement properties of the electron plasma compared to previous Prototype-Ring Trap (Proto-RT) experiments.

Graphene field-effect devices

NASA Astrophysics Data System (ADS)

Echtermeyer, T. J.; Lemme, M. C.; Bolten, J.; Baus, M.; Ramsteiner, M.; Kurz, H.

2007-09-01

In this article, graphene is investigated with respect to its electronic properties when introduced into field effect devices (FED). With the exception of manual graphene deposition, conventional top-down CMOS-compatible processes are applied. Few and monolayer graphene sheets are characterized by scanning electron microscopy, atomic force microscopy and Raman spectroscopy. The electrical properties of monolayer graphene sandwiched between two silicon dioxide films are studied. Carrier mobilities in graphene pseudo-MOS structures are compared to those obtained from double-gated Graphene-FEDs and silicon metal-oxide-semiconductor field-effect-transistors (MOSFETs).

Characteristics and nutritional value of whole wheat cracker fortified with tuna bone bio-calcium powder.

PubMed

Benjakul, Soottawat; Karnjanapratum, Supatra

2018-09-01

Whole wheat cracker fortified with tuna bone bio-calcium (Bio-Ca) powder was developed as health-promoting food rich in calcium. Fortification with different levels of Bi-Ca, over the range of 0-50% of whole wheat flour (w/w) on quality and sensory properties of crackers, were determined. Color, thickness, weight and textural properties of crackers varied with the different levels of Bio-Ca powder added, but it was found that up to 30% could be added without detrimental effect on sensory properties. Scanning electron microscopic images showed that the developed crackers were less porous and had a denser structure, compared to the control. Based on scanning electron microscopy-energy dispersive X-ray spectroscopic (SEM-EDX), the cracker containing Bio-Ca powder had calcium and phosphorous distribution with higher intensity, compared to the control. The fortified crackers were rich in calcium and phosphorous with higher protein content but lower fat, carbohydrate, cholesterol and energy value, compared to the control. Copyright © 2018 Elsevier Ltd. All rights reserved.

Electronic properties of Mn-phthalocyanine–C{sub 60} bulk heterojunctions: Combining photoemission and electron energy-loss spectroscopy

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

Roth, Friedrich; Herzig, Melanie; Knupfer, Martin

2015-11-14

The electronic properties of co-evaporated mixtures (blends) of manganese phthalocyanine and the fullerene C{sub 60} (MnPc:C{sub 60}) have been studied as a function of the concentration of the two constituents using two supplementary electron spectroscopic methods, photoemission spectroscopy (PES) and electron energy-loss spectroscopy (EELS) in transmission. Our PES measurements provide a detailed picture of the electronic structure measured with different excitation energies as well as different mixing ratios between MnPc and C{sub 60}. Besides a relative energy shift, the occupied electronic states of the two materials remain essentially unchanged. The observed energy level alignment is different compared to that ofmore » the related CuPc:C{sub 60} bulk heterojunction. Moreover, the results from our EELS investigations show that, despite the rather small interface interaction, the MnPc related electronic excitation spectrum changes significantly by admixing C{sub 60} to MnPc thin films.« less

Luminol modified polycarbazole and poly(o-anisidine): Theoretical insights compared with experimental data.

PubMed

Jadoun, Sapana; Verma, Anurakshee; Riaz, Ufana

2018-06-07

With the aim to explore the effect of luminol as a multifunctional dopant for conjugated polymers, the present study reports the ultrasound-assisted doping of polycarbazole (PCz) and poly(o-anisidine) (PAnis) with luminol in basic, acidic and neutral media. The synthesized homopolymers and luminol doped polymers were characterized using FT-IR, UV-visible and XRD studies while the photo-physical properties were investigated via fluorescence spectroscopy. Density functional theory (DFT) calculations were performed to get insights into the structural, optical, and electronic properties of homopolymers of polycarbazole (PCz) and poly(o-anisidine) (PAnis). Vibrational bands B3LYP/6-311G (d,p) level, UV-vis spectral bands and electronic properties such as ionization potentials (IP), electron affinities (EA) and HOMO-LUMO band gap energies of the homopolymers and doped polymers were calculated and compared. Results revealed that luminol doped polymers showed different photo-physical characteristics in acidic, basic and neutral media which could be tuned to obtain near infrared (NIR) emitting polymers. Copyright © 2018 Elsevier B.V. All rights reserved.

Improved crystallinity and dynamic mechanical properties of reclaimed waste tire rubber/EVA blends under the influence of electron beam irradiation

NASA Astrophysics Data System (ADS)

Ramarad, Suganti; Ratnam, Chantara T.; Khalid, Mohammad; Chuah, Abdullah Luqman; Hanson, Svenja

2017-01-01

Dependence on automobiles has led to a huge amount of waste tires produced annually around the globe. In this study, the feasibility of recycling these waste tires by blending reclaimed waste tire rubber (RTR) with poly(ethylene-co-vinyl acetate) (EVA) and electron beam irradiation was studied. The RTR/EVA blends containing 100-0 wt% of RTR were prepared in the internal mixer followed by electron beam (EB) irradiation with doses ranging from 50 to 200 kGy. The processing torques, calorimetric and dynamic mechanical properties of the blends were studied. Blends were found to have lower processing torque indicating easier processability of RTR/EVA blends compared to EVA. RTR domains were found to be dispersed in EVA matrix, whereas, irradiation improved the dispersion of RTR into smaller domains in EVA matrix. Results showed the addition of EVA improves the efficiency of irradiation induced crosslink formation and dynamic mechanical properties of the blends at the expense of the calorimetric properties. Storage and loss modulus of 50 wt% RTR blend was higher than RTR and EVA, suggesting partial miscibility of the blend. Whereas, electron beam irradiation improved the calorimetric properties and dynamic mechanical properties of the blends through redistribution of RTR in smaller domain sizes within EVA.

Local modification of the surface state properties at dilute coverages: CO/Cu(111)

NASA Astrophysics Data System (ADS)

Zaum, Ch.; Meyer-auf-der-Heide, K. M.; Morgenstern, K.

2018-04-01

We follow the diffusion of CO molecules on Cu(111) by time-lapsed low-temperature scanning tunneling microscopy. The diffusivity of individual CO molecules oscillates with the distance to its nearest neighbor due to the long-range interaction mediated by the surface state electrons. The markedly different wavelengths of the oscillation at a coverage of 0.6% ML as compared to the one at 6% ML coverage correspond to two different wavelengths of the surface state electrons, consistent with a shift of the surface state by 340 meV. This surprisingly large shift as compared to results of averaging methods suggests a local modification of the surface state properties.

Effects of plasmon pole models on the G0W0 electronic structure of various oxides

NASA Astrophysics Data System (ADS)

Miglio, A.; Waroquiers, D.; Antonius, G.; Giantomassi, M.; Stankovski, M.; Côté, M.; Gonze, X.; Rignanese, G.-M.

2012-09-01

The electronic properties of three different oxides (ZnO, SnO2 and SiO2) are investigated within many-body perturbation theory in the G 0 W 0 approximation. The frequency dependence of the dielectric function is either approximated using two different well-established plasmon-pole models (one of which enforces the fulfillment of the f-sum rule) or treated explicitly by means of the contour-deformation approach. Comparing these results, it is found that the plasmon-pole model enforcing the f-sum rule gives less accurate results for all three oxides. The calculated electronic properties are also compared with the available experimental data and previous ab initio results, focusing on the d state binding energies. The G 0 W 0 approach leads to significantly improved band gaps with respect to calculations based on the density functional theory in the local density approximation.

Effects of the Heterogeneity in the Electron Beam Welded Joint on Mechanical Properties of Ti6Al4V Alloy

NASA Astrophysics Data System (ADS)

Liu, Jing; Gao, Xiao-Long; Zhang, Lin-Jie; Zhang, Jian-Xun

2015-01-01

The aim of this investigation was to evaluate the effect of microstructure heterogeneity on the tensile and low cycle fatigue properties of electron beam welded (EBW) Ti6Al4V sheets. To achieve this goal, the tensile and low cycle fatigue property in the EBW joints and base metal (BM) specimens is compared. During the tensile testing, digital image correlation technology was used to measure the plastic strain field evolution within the specimens. The experimental results showed that the tensile ductility and low cycle fatigue strength of EBW joints are lower than that of BM specimens, mainly because of the effect of microstructure heterogeneity of the welded joint. Moreover, the EBW joints exhibit the cyclic hardening behavior during low fatigue process, while BM specimens exhibit the cyclic softening behavior. Compared with the BM specimens with uniform microstructure, the heterogeneity of microstructure in the EBW joint is found to decrease the mechanical properties of welded joint.

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.

The Electronic and Optical Properties of Au Doped Single-Layer Phosphorene

NASA Astrophysics Data System (ADS)

Zhu, Ziqing; Chen, Changpeng; Liu, Jiayi; Han, Lu

2018-01-01

The electronic properties and optical properties of single and double Au-doped phosphorene have been comparatively investigated using the first-principles plane-wave pseudopotential method based on density functional theory. The decrease from direct band gap 0.78 eV to indirect band gap 0.22 and 0.11 eV are observed in the single and double Au-doped phosphorene, respectively. The red shifts of absorbing edge occur in both doped systems, which consequently enhance the absorbing of infrared light in phosphorene. Band gap engineering can, therefore, be used to directly tune the optical absorption of phosphorene system by substitutional Au doping.

Photophysical Properties of Aromatic and Antiaromatic Porphyrinoids

DTIC Science & Technology

2011-04-14

possible to control the number of conjugated π-electrons by changing the number of connected pyrrole rings, ii) by providing a comparable set of [4n...Hexaphyrins: Effects of Confusion of Pyrrole Rings and Molecular Shape on Electronic Structures  Jong Min Lim, Jae Seok Lee, Hyun Woo Chung, Hee Won

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.

Effect of reduced graphene oxide-carbon nanotubes hybrid nanofillers in mechanical properties of polymer nanocomposites

NASA Astrophysics Data System (ADS)

Sa, Kadambinee; Mahakul, Prakash C.; Subramanyam, B. V. R. S.; Raiguru, Jagatpati; Das, Sonali; Alam, Injamul; Mahanandia, Pitamber

2018-03-01

Graphene and carbon nanotubes (CNTs) have tremendous interest as reinforcing fillers due to their excellent physical properties. However, their reinforcing effect in polymer matrix is limited due to agglomeration of graphene and CNTs within the polymer matrix. Mechanical properties by the admixture of reduced graphene oxide (rGO) and CNTs in Poly (methyl methacrylate) (PMMA) prepared by solution mixing method has been investigated. The prepared samples are characterized using X-ray diffraction (XRD), scanning electron microscope (SEM), transmission electron microscope (TEM) and Raman spectroscopy. The hybrid composite shows improvement in the mechanical properties compared to rGO/PMMA and MWCNTs/PMMA composites due to better interaction between rGO-MWCNTs and polymer matrix.

Epitaxial growth and properties of doped transition metal and complex oxide films.

PubMed

Chambers, Scott A

2010-01-12

The detailed science and technology of crystalline oxide film growth using vacuum methods is reviewed and discussed with an eye toward gaining fundamental insights into the relationships between growth process and parameters, film and interface structure and composition, and electronic, magnetic and photochemical properties. The topic is approached first from a comparative point of view based on the most widely used growth methods, and then on the basis of specific material systems that have generated very high levels of interest. Emphasis is placed on the wide diversity of structural, electronic, optical and magnetic properties exhibited by oxides, and the fascinating results that this diversity of properties can produce when combined with the degrees of freedom afforded by heteroepitaxy.

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.

Screened Hybrid and DFT + U Studies of the Structural, Electronic, and Optical Properties of U3O8

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

Wen, Xiaodong; Martin, Richard L.; Scuseria, Gustavo E.

2012-11-26

A systematic comparison of the structures and electronic and optical properties of U3O8 in the c2mm, P¯62m, and P21/m structures (the α, β, and γ phases, respectively) is performed using density functional theory + U (PBE + U) and the Heyd–Scuseria–Ernzerhof screened hybrid functional (HSE). The relationship between the semiconducting C2mm phase of U3O8 and the high temperature, metallic P¯62m phase is explored in more detail. Our calculated results show that the HSE functional gives a better description of the electronic and optical properties when compared with available experimental data for the α and β phases, but neither approach doesmore » particularly well for the high pressure γ phase.« less

Effects of doping of calcium atom(s) on structural, electronic and optical properties of binary strontium chalcogenides - A theoretical investigation using DFT based FP-LAPW methodology

NASA Astrophysics Data System (ADS)

Bhattacharjee, Rahul; Chattopadhyaya, Surya

2017-09-01

The effects of doping of Ca atom(s) on structural, electronic and optical properties of binary strontium chalcogenide semiconductor compounds have been investigated theoretically using DFT based FP-LAPW approach by modeling the rock-salt (B1) ternary alloys CaxSr1-xS, CaxSr1-xSe and CaxSr1-xTe at some specific concentrations 0 ≤ x ≤ 1 and studying their aforesaid properties. The exchange-correlation potentials for their structural properties have been computed using the Wu-Cohen generalized-gradient approximation (WC-GGA) scheme, while those for the electronic and optical properties have been computed using recently developed Tran-Blaha modified Becke-Johnson (TB-mBJ) scheme. In addition, we have computed the electronic and optical properties with the traditional BLYP and PBE-GGA schemes for comparison. The atomic and orbital origin of different electronic states in the band structure of each of the compounds have been identified from the respective density of states (DOS). Using the approach of Zunger and co-workers, the microscopic origin of band gap bowing has been discussed in term of volume deformation, charge exchange and structural relaxation. Bonding characteristics among the constituent atoms of each of the specimens have been discussed from their charge density contour plots. Optical properties of the binary compounds and ternary alloys have been investigated theoretically in terms of their respective dielectric function, refractive index, normal incidence reflectivity and optical conductivity. Several calculated results have been compared with available experimental and other theoretical data.

Electron-acoustic phonon coupling in single crystal CH3NH3PbI3 perovskites revealed by coherent acoustic phonons

NASA Astrophysics Data System (ADS)

Mante, Pierre-Adrien; Stoumpos, Constantinos C.; Kanatzidis, Mercouri G.; Yartsev, Arkady

2017-02-01

Despite the great amount of attention CH3NH3PbI3 has received for its solar cell application, intrinsic properties of this material are still largely unknown. Mobility of charges is a quintessential property in this aspect; however, there is still no clear understanding of electron transport, as reported values span over three orders of magnitude. Here we develop a method to measure the electron and hole deformation potentials using coherent acoustic phonons generated by femtosecond laser pulses. We apply this method to characterize a CH3NH3PbI3 single crystal. We measure the acoustic phonon properties and characterize electron-acoustic phonon scattering. Then, using the deformation potential theory, we calculate the carrier intrinsic mobility and compare it to the reported experimental and theoretical values. Our results reveal high electron and hole mobilities of 2,800 and 9,400 cm2 V-1 s-1, respectively. Comparison with literature values of mobility demonstrates the potential role played by polarons in charge transport in CH3NH3PbI3.

The adsorption properties of CHx species on metal modified graphene

NASA Astrophysics Data System (ADS)

Tang, Yanan; Shen, Zigang; Chen, Weiguang; Zhu, Dalei; Chai, Huadou; Zhao, Mingyu

2018-05-01

The adsorption geometries of CHx species (x = 0, 1, 2, 3 and 4) on the metal embedded graphene (M-graphene) substrates and the change in electronic structure and magnetic property of systems are analyzed using the first-principles calculations. The calculated results show that the doped metal atoms can provide transferred electrons to neighboring carbon atoms at defective site and thus exhibit positive charges, as well as turning the adsorption sensing of M-graphene for detecting CHx species. Compared with the adsorbed CH3, the adsorption of C, CH and CH2 species exhibit more stability ( >3.0 eV) on M-graphene. Besides, more stable C atom on M-graphene can effectively turn the magnetic property of systems as compared with other species. This result provides a useful reference for fabricating the functional metal-graphene complex as gas sensors and catalytic materials.

Computed versus measured ion velocity distribution functions in a Hall effect thruster

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

Garrigues, L.; CNRS, LAPLACE, F-31062 Toulouse; Mazouffre, S.

2012-06-01

We compare time-averaged and time-varying measured and computed ion velocity distribution functions in a Hall effect thruster for typical operating conditions. The ion properties are measured by means of laser induced fluorescence spectroscopy. Simulations of the plasma properties are performed with a two-dimensional hybrid model. In the electron fluid description of the hybrid model, the anomalous transport responsible for the electron diffusion across the magnetic field barrier is deduced from the experimental profile of the time-averaged electric field. The use of a steady state anomalous mobility profile allows the hybrid model to capture some properties like the time-averaged ion meanmore » velocity. Yet, the model fails at reproducing the time evolution of the ion velocity. This fact reveals a complex underlying physics that necessitates to account for the electron dynamics over a short time-scale. This study also shows the necessity for electron temperature measurements. Moreover, the strength of the self-magnetic field due to the rotating Hall current is found negligible.« less

Influence of oxygen impurity on electronic properties of carbon and boron nitride nanotubes: A comparative study

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

Singh, Ram Sevak, E-mail: singh915@gmail.com

2015-11-15

Influence of oxygen impurity on electronic properties of carbon and boron nitride nanotubes (CNTs and BNNTs) is systematically studied using first principle calculations based on density functional theory. Energy band structures and density of states of optimized zigzag (5, 0), armchair (3, 3), and chiral (4, 2) structures of CNT and BNNT are calculated. Oxygen doping in zigzag CNT exhibits a reduction in metallicity with opening of band gap in near-infrared region while metallicity is enhanced in armchair and chiral CNTs. Unlike oxygen-doped CNTs, energy bands are drastically modulated in oxygen-doped zigzag and armchair BNNTs, showing the nanotubes to havemore » metallic behaviour. Furthermore, oxygen impurity in chiral BNNT induces narrowing of band gap, indicating a gradual modification of electronic band structure. This study underscores the understanding of different electronic properties induced in CNTs and BNNTs under oxygen doping, and has potential in fabrication of various nanoelectronic devices.« less

Effects of surface functionalization on the electronic and structural properties of carbon nanotubes: A computational approach

NASA Astrophysics Data System (ADS)

Ribeiro, M. S.; Pascoini, A. L.; Knupp, W. G.; Camps, I.

2017-12-01

Carbon nanotubes (CNTs) have important electronic, mechanical and optical properties. These features may be different when comparing a pristine nanotube with other presenting its surface functionalized. These changes can be explored in areas of research and application, such as construction of nanodevices that act as sensors and filters. Following this idea, in the current work, we present the results from a systematic study of CNT's surface functionalized with hydroxyl and carboxyl groups. Using the entropy as selection criterion, we filtered a library of 10k stochastically generated complexes for each functional concentration (5, 10, 15, 20 and 25%). The structurally related parameters (root-mean-square deviation, entropy, and volume/area) have a monotonic relationship with functionalization concentration. Differently, the electronic parameters (frontier molecular orbital energies, electronic gap, molecular hardness, and electrophilicity index) present and oscillatory behavior. For a set of concentrations, the nanotubes present spin polarized properties that can be used in spintronics.

Evaluation of the mechanical properties and porcelain bond strength of cobalt-chromium dental alloy fabricated by selective laser melting.

PubMed

Wu, Lin; Zhu, Haiting; Gai, Xiuying; Wang, Yanyan

2014-01-01

Limited information is available regarding the microstructure and mechanical properties of dental alloy fabricated by selective laser melting (SLM). The purpose of this study was to evaluate the mechanical properties of a cobalt-chromium (Co-Cr) dental alloy fabricated by SLM and to determine the correlation between its microstructure and mechanical properties and its porcelain bond strength. Five metal specimens and 10 metal ceramic specimens were fabricated to evaluate the mechanical properties of SLM Co-Cr dental alloy (SLM alloy) with a tensile test and its porcelain bond strength with a 3-point bending test. The relevant properties of the SLM alloy were compared with those of the currently used Co-Cr dental alloy fabricated with conventional cast technology (cast alloy). The Student t test was used to compare the results of the SLM alloy and the cast alloy (α=.05). The microstructure of the SLM alloy was analyzed with a metallographic microscope; the metal ceramic interface of the SLM porcelain bonded alloy was studied with scanning electron microscopy, energy dispersive x-ray spectroscopy, and an electron probe microanalyzer. Both the mean (standard deviation) yield strength (884.37 ± 8.96 MPa) and tensile strength (1307.50 ±10.65 MPa) of the SLM alloy were notably higher than yield strength (568.10 ± 30.94 MPa) and tensile strength (758.73 ± 25.85 MPa) of the currently used cast alloy, and the differences were significant (P<.05). The porcelain bond strength of the SLM alloy was 55.78 ± 3.02 MPa, which was similar to that of the cast alloy, 54.17 ± 4.96 MPa (P>.05). Microstructure analysis suggested that the SLM alloy had a dense and obviously orientated microstructure, which led to excellent mechanical properties. Analysis from scanning electron microscopy, energy dispersive x-ray spectroscopy, and the electron probe microanalyzer indicated that the SLM alloy had an intermediate layer with elemental interpenetration between the alloy and the porcelain, which resulted in an improved bonding interface. Compared with the currently used cast alloy, SLM alloy possessed improved mechanical properties and similar porcelain bond strength. Copyright © 2014 Editorial Council for the Journal of Prosthetic Dentistry. Published by Mosby, Inc. All rights reserved.

Electronic and optical properties of hexathiapentacene in the gas and crystal phases

NASA Astrophysics Data System (ADS)

Cardia, R.; Malloci, G.; Rignanese, G.-M.; Blase, X.; Molteni, E.; Cappellini, G.

2016-06-01

Using density functional theory (DFT) and its time-dependent (TD) extension, the electronic and optical properties of the hexathiapentacene (HTP) molecule, a derivative of pentacene (PNT) obtained by symmetric substitution of the six central H atoms with S atoms, are investigated for its gas and solid phases. For the molecular structure, all-electron calculations are performed using a Gaussian localized orbital basis set in conjunction with the Becke three-parameter Lee-Yang-Parr (B3LYP) hybrid exchange-correlation functional. Electron affinities, ionization energies, quasiparticle energy gaps, optical absorption spectra, and exciton binding energies are calculated and compared with the corresponding results for PNT, as well as with the available experimental data. The DFT and TDDFT results are also validated by performing many-body perturbation theory calculations within the G W and Bethe-Salpeter equation formalisms. The functionalization with S atoms induces an increase of both ionization energies and electron affinities, a sizable reduction of the fundamental electronic gap, and a redshift of the optical absorption onset. Notably, the intensity of the first absorption peak of HTP falling in the visible region is found to be nearly tripled with respect to the pure PNT molecule. For the crystal structures, pseudopotential calculations are adopted using a plane-wave basis set together with the Perdew-Burke-Ernzerhof exchange-correlation functional empirically corrected in order to take dispersive interactions into account. The electronic excitations are also obtained within a perturbative B3LYP scheme. A comparative analysis is carried out between the ground-state and excited-state properties of crystalline HTP and PNT linking to the findings obtained for the isolated molecules.

Measuring the Electronic Properties of DNA-Specific Schottky Diodes Towards Detecting and Identifying Basidiomycetes DNA

PubMed Central

Periasamy, Vengadesh; Rizan, Nastaran; Al-Ta’ii, Hassan Maktuff Jaber; Tan, Yee Shin; Tajuddin, Hairul Annuar; Iwamoto, Mitsumasa

2016-01-01

The discovery of semiconducting behavior of deoxyribonucleic acid (DNA) has resulted in a large number of literatures in the study of DNA electronics. Sequence-specific electronic response provides a platform towards understanding charge transfer mechanism and therefore the electronic properties of DNA. It is possible to utilize these characteristic properties to identify/detect DNA. In this current work, we demonstrate a novel method of DNA-based identification of basidiomycetes using current-voltage (I-V) profiles obtained from DNA-specific Schottky barrier diodes. Electronic properties such as ideality factor, barrier height, shunt resistance, series resistance, turn-on voltage, knee-voltage, breakdown voltage and breakdown current were calculated and used to quantify the identification process as compared to morphological and molecular characterization techniques. The use of these techniques is necessary in order to study biodiversity, but sometimes it can be misleading and unreliable and is not sufficiently useful for the identification of fungi genera. Many of these methods have failed when it comes to identification of closely related species of certain genus like Pleurotus. Our electronics profiles, both in the negative and positive bias regions were however found to be highly characteristic according to the base-pair sequences. We believe that this simple, low-cost and practical method could be useful towards identifying and detecting DNA in biotechnology and pathology. PMID:27435636

Measuring the Electronic Properties of DNA-Specific Schottky Diodes Towards Detecting and Identifying Basidiomycetes DNA

NASA Astrophysics Data System (ADS)

Periasamy, Vengadesh; Rizan, Nastaran; Al-Ta'Ii, Hassan Maktuff Jaber; Tan, Yee Shin; Tajuddin, Hairul Annuar; Iwamoto, Mitsumasa

2016-07-01

The discovery of semiconducting behavior of deoxyribonucleic acid (DNA) has resulted in a large number of literatures in the study of DNA electronics. Sequence-specific electronic response provides a platform towards understanding charge transfer mechanism and therefore the electronic properties of DNA. It is possible to utilize these characteristic properties to identify/detect DNA. In this current work, we demonstrate a novel method of DNA-based identification of basidiomycetes using current-voltage (I-V) profiles obtained from DNA-specific Schottky barrier diodes. Electronic properties such as ideality factor, barrier height, shunt resistance, series resistance, turn-on voltage, knee-voltage, breakdown voltage and breakdown current were calculated and used to quantify the identification process as compared to morphological and molecular characterization techniques. The use of these techniques is necessary in order to study biodiversity, but sometimes it can be misleading and unreliable and is not sufficiently useful for the identification of fungi genera. Many of these methods have failed when it comes to identification of closely related species of certain genus like Pleurotus. Our electronics profiles, both in the negative and positive bias regions were however found to be highly characteristic according to the base-pair sequences. We believe that this simple, low-cost and practical method could be useful towards identifying and detecting DNA in biotechnology and pathology.

Graphene nanoplate-MnO2 composites for supercapacitors: a controllable oxidation approach

NASA Astrophysics Data System (ADS)

Huang, Huajie; Wang, Xin

2011-08-01

Graphene nanoplate-MnO2 composites have been synthesized by oxidising part of the carbon atoms in the framework of graphene nanoplates at ambient temperature. The composites were characterized by means of X-ray diffraction (XRD), Raman spectroscopy, scanning electron microscopy (SEM), transmission electron microscopy (TEM), X-ray photoelectron spectroscopy (XPS) and cyclic voltammetry (CV). It was found that the oxidation extent of the carbon atoms in the graphene framework in these composites was dependent on the reaction time, which also influenced their microstructure, morphology and electrochemical properties. Compared with MnO2 nanolamellas, the nanocomposite prepared with a reaction time of 3 h reveals better electrochemical properties as a supercapacitor electrode material.Graphene nanoplate-MnO2 composites have been synthesized by oxidising part of the carbon atoms in the framework of graphene nanoplates at ambient temperature. The composites were characterized by means of X-ray diffraction (XRD), Raman spectroscopy, scanning electron microscopy (SEM), transmission electron microscopy (TEM), X-ray photoelectron spectroscopy (XPS) and cyclic voltammetry (CV). It was found that the oxidation extent of the carbon atoms in the graphene framework in these composites was dependent on the reaction time, which also influenced their microstructure, morphology and electrochemical properties. Compared with MnO2 nanolamellas, the nanocomposite prepared with a reaction time of 3 h reveals better electrochemical properties as a supercapacitor electrode material. Electronic supplementary information (ESI) available: Fig. S1, AFM image (5 μm × 5 μm) of graphene nanoplate-MnO2 composite obtained at 3 h; Fig. S2, nitrogen adsorption/desorption isotherm of graphene nanoplate-MnO2 composite obtained at 3 h. See DOI: 10.1039/c1nr10229j

Electronic properties and surface reactivity of SrO-terminated SrTiO3 and SrO-terminated iron-doped SrTiO3

PubMed Central

Staykov, Aleksandar; Tellez, Helena; Druce, John; Wu, Ji; Ishihara, Tatsumi; Kilner, John

2018-01-01

Abstract Surface reactivity and near-surface electronic properties of SrO-terminated SrTiO3 and iron doped SrTiO3 were studied with first principle methods. We have investigated the density of states (DOS) of bulk SrTiO3 and compared it to DOS of iron-doped SrTiO3 with different oxidation states of iron corresponding to varying oxygen vacancy content within the bulk material. The obtained bulk DOS was compared to near-surface DOS, i.e. surface states, for both SrO-terminated surface of SrTiO3 and iron-doped SrTiO3. Electron density plots and electron density distribution through the entire slab models were investigated in order to understand the origin of surface electrons that can participate in oxygen reduction reaction. Furthermore, we have compared oxygen reduction reactions at elevated temperatures for SrO surfaces with and without oxygen vacancies. Our calculations demonstrate that the conduction band, which is formed mainly by the d-states of Ti, and Fe-induced states within the band gap of SrTiO3, are accessible only on TiO2 terminated SrTiO3 surface while the SrO-terminated surface introduces a tunneling barrier for the electrons populating the conductance band. First principle molecular dynamics demonstrated that at elevated temperatures the surface oxygen vacancies are essential for the oxygen reduction reaction. PMID:29535797

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.

First-principles study of structural and electronic properties of Be0.25Zn0.75S mixed compound

NASA Astrophysics Data System (ADS)

Paliwal, U.; Joshi, K. B.

2018-05-01

In this work the first-principles study of structural and electronic properties of Be0.25Zn0.75S mixed compound is presented. The calculations are performed applying the QUANTUM ESPRESSO code utilizing the Perdew, Becke, Ernzerhof generalized gradient approximation in the framework of density functional theory. Adopting standard optimization strategy, the ground state equilibrium lattice constant and bulk modulus are calculated. After settling the structure the electronic band structure, bandgap and static dielectric constant are evaluated. In absence of any experimental work on this system our findings are compared with the available theoretical calculations which are found to follow well anticipated general trends.

Structural and electronic properties Te62+ and Te82+: A DFT study

NASA Astrophysics Data System (ADS)

Sharma, Tamanna; Tamboli, Rohit; Kanhere, D. G.; Sharma, Raman

2018-05-01

Structural and electronic properties of Tellurium cluster (Ten) and their cations (Ten2+) (n = 6, 8) have been studied theoretically using VASP within generalized gradient approximation. Ground state geometries and higher energy isomers of these clusters have been examined on the basis of total free energy calculations. Lowest energy isomers of neutral clusters are ring like structures whereas the lowest energy isomers of cations are polyhedral cages. HOMO-LUMO gap in cationic clusters is small compared to its neutral clusters. Removal of two electrons from the neutral cluster raises the free energy. Analysis of free energy, HOMO-LUMO gap and density of states (DOS) show that neutral cluster are more stable than their cations.

Structural, electronic and photocatalytic properties of atomic defective BiI3 monolayers

NASA Astrophysics Data System (ADS)

Yan, Huang; Ziyu, Hu; Xu, Gong; Xiaohong, Shao

2018-01-01

The structural, electronic and photocatalytic properties of five vacancy-containing 2D BiI3 monolayers are investigated by the first-principle calculations. The electronic structures show that the five structures are stable and have comparable binding energies to that of the pristine BiI3 monolayer, and the defects can tune the band gaps. Optical spectra indicate that the five structures retain high absorption capacity for visible light. The spin-orbit coupling (SOC) effect is found to play an important role in the band edge of defective structures, and the VBi and VBi-I3 defective BiI3 monolayers can make absolute band edges straddle water redox potentials more easily.

Size and shape dependent optical properties of InAs quantum dots

NASA Astrophysics Data System (ADS)

Imran, Ali; Jiang, Jianliang; Eric, Deborah; Yousaf, Muhammad

2018-01-01

In this study Electronic states and optical properties of self assembled InAs quantum dots embedded in GaAs matrix have been investigated. Their carrier confinement energies for single quantum dot are calculated by time-independent Schrödinger equation in which hamiltonianian of the system is based on effective mass approximation and position dependent electron momentum. Transition energy, absorption coefficient, refractive index and high frequency dielectric constant for spherical, cylindrical and conical quantum dots with different sizes in different dimensions are calculated. Comparative studies have revealed that size and shape greatly affect the electronic transition energies and absorption coefficient. Peaks of absorption coefficients have been found to be highly shape dependent.

Trap-induced charge transfer/transport at energy harvesting assembly

NASA Astrophysics Data System (ADS)

Cho, Seongeun; Paik, Hanjong; Kim, Tae Wan; Park, Byoungnam

2017-02-01

Understanding interfacial electronic properties between electron donors and acceptors in hybrid optoelectronic solar cells is crucial in governing the device parameters associated with energy harvesting. To probe the electronic localized states at an electron donor/acceptor interface comprising a representative hybrid solar cell, we investigated the electrical contact properties between Al-doped zinc oxide (AZO) and poly (3-hexylthiophene) (P3HT) using AZO as the source and drain electrodes, pumping carriers from AZO into P3HT. The injection efficiency was evaluated using the transmission line method (TLM) in combination with field effect transistor characterizations. Highly conductive AZO films worked as the source and drain electrodes in the devices for TLM and field effect measurements. A comparable contact resistance difference between AZO/P3HT/AZO and Au/P3HT/Au structures contradicts the fact that a far larger energy barrier exists for electrons and holes between AZO and P3HT compared with between P3HT and Au based on the Schottky-Mott model. It is suggested that band to band tunneling accounts for the contradiction through the initial hop from AZO to P3HT for hole injection. The involvement of the tunneling mechanism in determining the contact resistance implies that there is a high density of electronic traps in the organic side.

Study of optical and electronic properties of nickel from reflection electron energy loss spectra

NASA Astrophysics Data System (ADS)

Xu, H.; Yang, L. H.; Da, B.; Tóth, J.; Tőkési, K.; Ding, Z. J.

2017-09-01

We use the classical Monte Carlo transport model of electrons moving near the surface and inside solids to reproduce the measured reflection electron energy-loss spectroscopy (REELS) spectra. With the combination of the classical transport model and the Markov chain Monte Carlo (MCMC) sampling of oscillator parameters the so-called reverse Monte Carlo (RMC) method was developed, and used to obtain optical constants of Ni in this work. A systematic study of the electronic and optical properties of Ni has been performed in an energy loss range of 0-200 eV from the measured REELS spectra at primary energies of 1000 eV, 2000 eV and 3000 eV. The reliability of our method was tested by comparing our results with the previous data. Moreover, the accuracy of our optical data has been confirmed by applying oscillator strength-sum rule and perfect-screening-sum rule.

Ground-state properties of rare-earth metals: an evaluation of density-functional theory.

PubMed

Söderlind, Per; Turchi, P E A; Landa, A; Lordi, V

2014-10-15

The rare-earth metals have important technological applications due to their magnetic properties, but are scarce and expensive. Development of high-performance magnetic materials with less rare-earth content is desired, but theoretical modeling is hampered by complexities of the rare earths electronic structure. The existence of correlated (atomic-like) 4f electrons in the vicinity of the valence band makes any first-principles theory challenging. Here, we apply and evaluate the efficacy of density-functional theory for the series of lanthanides (rare earths), investigating the influence of the electron exchange and correlation functional, spin-orbit interaction, and orbital polarization. As a reference, the results are compared with those of the so-called 'standard model' of the lanthanides in which electrons are constrained to occupy 4f core states with no hybridization with the valence electrons. Some comparisons are also made with models designed for strong electron correlations. Our results suggest that spin-orbit coupling and orbital polarization are important, particularly for the magnitude of the magnetic moments, and that calculated equilibrium volumes, bulk moduli, and magnetic moments show correct trends overall. However, the precision of the calculated properties is not at the level of that found for simpler metals in the Periodic Table of Elements, and the electronic structures do not accurately reproduce x-ray photoemission spectra.

Interfacial Coupling and Electronic Structure of Two-Dimensional Silicon Grown on the Ag(111) Surface at High Temperature.

PubMed

Feng, Jiagui; Wagner, Sean R; Zhang, Pengpeng

2015-06-18

Freestanding silicene, a monolayer of Si arranged in a honeycomb structure, has been predicted to give rise to massless Dirac fermions, akin to graphene. However, Si structures grown on a supporting substrate can show properties that strongly deviate from the freestanding case. Here, combining scanning tunneling microscopy/spectroscopy and differential conductance mapping, we show that the electrical properties of the (√3 x √3) phase of few-layer Si grown on Ag(111) strongly depend on film thickness, where the electron phase coherence length decreases and the free-electron-like surface state gradually diminishes when approaching the interface. These features are presumably attributable to the inelastic inter-band electron-electron scattering originating from the overlap between the surface state, interface state and the bulk state of the substrate. We further demonstrate that the intrinsic electronic structure of the as grown (√3 x √3) phase is identical to that of the (√3 x √3)R30° reconstructed Ag on Si(111), both of which exhibit the parabolic energy-momentum dispersion relation with comparable electron effective masses. These findings highlight the essential role of interfacial coupling on the properties of two-dimensional Si structures grown on supporting substrates, which should be thoroughly scrutinized in pursuit of silicene.

Optimization of the superconducting phase of hydrogen sulfide

NASA Astrophysics Data System (ADS)

Degtyarenko, N. N.; Masur, E. A.

2015-12-01

The electron and phonon spectra, as well as the densities of electron and phonon states of the SH3 phase and the stable orthorhombic structure of hydrogen sulfide SH2, are calculated for the pressure interval 100-225 GPa. It is found that the I4/ mmm phase can be responsible for the superconducting properties of metallic hydrogen sulfide along with the SH3 phase. Sequential stages for obtaining and conservation of the SH2 phase are proposed. The properties of two (SH2 and SH3) superconducting phases of hydrogen sulfide are compared.

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

Role of protein fluctuation correlations in electron transfer in photosynthetic complexes.

PubMed

Nesterov, Alexander I; Berman, Gennady P

2015-04-01

We consider the dependence of the electron transfer in photosynthetic complexes on correlation properties of random fluctuations of the protein environment. The electron subsystem is modeled by a finite network of connected electron (exciton) sites. The fluctuations of the protein environment are modeled by random telegraph processes, which act either collectively (correlated) or independently (uncorrelated) on the electron sites. We derived an exact closed system of first-order linear differential equations with constant coefficients, for the average density matrix elements and for their first moments. Under some conditions, we obtained analytic expressions for the electron transfer rates and found the range of parameters for their applicability by comparing with the exact numerical simulations. We also compared the correlated and uncorrelated regimes and demonstrated numerically that the uncorrelated fluctuations of the protein environment can, under some conditions, either increase or decrease the electron transfer rates.

An electro-optical and electron injection study of benzothiazole-based squaraine dyes as efficient dye-sensitized solar cell materials: a first principles study.

PubMed

Al-Fahdan, Najat Saeed; Asiri, Abdullah M; Irfan, Ahmad; Basaif, Salem A; El-Shishtawy, Reda M

2014-12-01

Squaraine dyes have attracted significant attention in many areas of daily life from biomedical imaging to semiconducting materials. Moreover, these dyes are used as photoactive materials in the field of solar cells. In the present study, we investigated the structural, electronic, photophysical, and charge transport properties of six benzothiazole-based squaraine dyes (Cis-SQ1-Cis-SQ3 and Trans-SQ1-Trans-SQ3). The effect of electron donating (-OCH3) and electron withdrawing (-COOH) groups was investigated intensively. Ground state geometry and frequency calculations were performed by applying density functional theory (DFT) at B3LYP/6-31G** level of theory. Absorption spectra were computed in chloroform at the time-dependent DFT/B3LYP/6-31G** level of theory. The driving force of electron injection (ΔG (inject)), relative driving force of electron injection (ΔG r (inject)), electronic coupling constants (|VRP|) and light harvesting efficiency (LHE) of all six compounds were calculated and compared with previously studied sensitizers. The ΔG (inject), ΔG r (inject) and |VRP| of all six compounds revealed that these sensitizers would be efficient dye-sensitized solar cell materials. Cis/Trans-SQ3 exhibited superior LHE as compared to other derivatives. The Cis/Trans geometric effect was studied and discussed with regard to electro-optical and charge transport properties.

Electronic transport properties of nano-scale Si films: an ab initio study

NASA Astrophysics Data System (ADS)

Maassen, Jesse; Ke, Youqi; Zahid, Ferdows; Guo, Hong

2010-03-01

Using a recently developed first principles transport package, we study the electronic transport properties of Si films contacted to heavily doped n-type Si leads. The quantum transport analysis is carried out using density functional theory (DFT) combined with nonequilibrium Green's functions (NEGF). This particular combination of NEGF-DFT allows the investigation of Si films with thicknesses in the range of a few nanometers and lengths up to tens of nanometers. We calculate the conductance, the momentum resolved transmission, the potential profile and the screening length as a function of length, thickness, orientation and surface structure. Moreover, we compare the properties of Si films with and without a top surface passivation by hydrogen.

The calculation of thermophysical properties of nickel plasma

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

Apfelbaum, E. M.

2015-09-15

The thermophysical properties of Nickel plasma have been calculated for the temperatures 10–60 kK and densities less than 1 g/cm{sup 3}. These properties are the pressure, internal energy, heat capacity, and the electronic transport coefficients (electrical conductivity, thermal conductivity, and thermal power). The thermodynamic values have been calculated by means of the chemical model, which also allows one to obtain the ionic composition of considered plasma. The composition has been used to calculate the electronic transport coefficients within the relaxation time approximation. The results of the present investigation have been compared with the calculations of other researchers and available data ofmore » measurements.« less

Low-macroscopic field emission properties of wide bandgap copper aluminium oxide nanoparticles for low-power panel applications.

PubMed

Banerjee, Arghya Narayan; Joo, Sang W

2011-09-07

Field emission properties of CuAlO(2) nanoparticles are reported for the first time, with a low turn-on field of approximately 2 V µm(-1) and field enhancement factor around 230. The field emission process follows the standard Fowler-Nordheim tunnelling of cold electron emission. The emission mechanism is found to be a combination of low electron affinity, internal nanostructure and large field enhancement at the low-dimensional emitter tips of the nanoparticles. The field emission properties are comparable to the conventional carbon-based field emitters, and thus can become alternative candidate for field emission devices for low-power panel applications.

Low-macroscopic field emission properties of wide bandgap copper aluminium oxide nanoparticles for low-power panel applications

NASA Astrophysics Data System (ADS)

Narayan Banerjee, Arghya; Joo, Sang W.

2011-09-01

Field emission properties of CuAlO2 nanoparticles are reported for the first time, with a low turn-on field of approximately 2 V µm - 1 and field enhancement factor around 230. The field emission process follows the standard Fowler-Nordheim tunnelling of cold electron emission. The emission mechanism is found to be a combination of low electron affinity, internal nanostructure and large field enhancement at the low-dimensional emitter tips of the nanoparticles. The field emission properties are comparable to the conventional carbon-based field emitters, and thus can become alternative candidate for field emission devices for low-power panel applications.

Comparative studies of structural, thermal, optical, and electrochemical properties of azines with different end groups with their azomethine analogues toward application in (opto)electronics.

PubMed

Sek, Danuta; Siwy, Mariola; Bijak, Katarzyna; Grucela-Zajac, Marzena; Malecki, Grzegorz; Smolarek, Karolina; Bujak, Lukasz; Mackowski, Sebastian; Schab-Balcerzak, Ewa

2013-10-10

Two series of azines and their azomethine analogues were prepared via condensation reaction of benzaldehyde, 2-hydroxybenzaldehyde, 4-pyridinecarboxaldehyde, 2-thiophenecarboxaldehyde, and 4-(diphenylamino)benzaldehyde with hydrazine monohydrate and 1,4-phenylenediamine, respectively. The structures of given compounds were characterized by FTIR, (1)H NMR, and (13)C NMR spectroscopy as well as elemental analysis. Optical, electrochemical, and thermal properties of all compounds were investigated by means of differential scanning calorimetry (DSC), UV-vis spectroscopy, stationary and time-resolved photoluminescence spectroscopy, and cycling voltammetry (CV). Additionally, the electronic properties, that is, orbital energies and resulting energy gap were calculated theoretically by density functional theory (DFT). Influence of chemical structure of the compounds on their properties was analyzed.

Magnetic field induced strong valley polarization in the three-dimensional topological semimetal LaBi

NASA Astrophysics Data System (ADS)

Kumar, Nitesh; Shekhar, Chandra; Klotz, J.; Wosnitza, J.; Felser, Claudia

2017-10-01

LaBi is a three-dimensional rocksalt-type material with a surprisingly quasi-two-dimensional electronic structure. It exhibits excellent electronic properties such as the existence of nontrivial Dirac cones, extremely large magnetoresistance, and high charge-carrier mobility. The cigar-shaped electron valleys make the charge transport highly anisotropic when the magnetic field is varied from one crystallographic axis to another. We show that the electrons can be polarized effectively in these electron valleys under a rotating magnetic field. We achieved a polarization of 60% at 2 K despite the coexistence of three-dimensional hole pockets. The valley polarization in LaBi is compared to the sister compound LaSb where it is found to be smaller. The performance of LaBi is comparable to the highly efficient bismuth.

Analysis of thermoelectric properties of high-temperature complex alloys of nickel-base, iron-base and cobalt-base groups

NASA Technical Reports Server (NTRS)

Holanda, R.

1984-01-01

The thermoelectric properties alloys of the nickel-base, iron-base, and cobalt-base groups containing from 1% to 25% 106 chromium were compared and correlated with the following material characteristics: atomic percent of the principle alloy constituent; ratio of concentration of two constituents; alloy physical property (electrical resistivity); alloy phase structure (percent precipitate or percent hardener content); alloy electronic structure (electron concentration). For solid-solution-type alloys the most consistent correlation was obtained with electron concentration, for precipitation-hardenable alloys of the nickel-base superalloy group, the thermoelectric potential correlated with hardener content in the alloy structure. For solid-solution-type alloys, no problems were found with thermoelectric stability to 1000; for precipitation-hardenable alloys, thermoelectric stability was dependent on phase stability. The effects of the compositional range of alloy constituents on temperature measurement uncertainty are discussed.

Electronic and optical properties of MoSe2 monolayer in the presence of Nb impurity: A first principle study

NASA Astrophysics Data System (ADS)

Kumar, Sanjeev; Sharma, Munish; Ahluwalia, P. K.

2018-04-01

The study of electronic and optical properties of Molybdenum diselenide monolayer (1H-MoSe2) in the presence of Niobium impurity (Nb), has been calculated and compared with available experimental and other calculated results in the literature. The electronic and optical properties of this system are investigated in the two cases.i) when MoS2 monolayer is doped suitably with Nb ii) when Nb is added (intercalated in the interstitial sites) suitably. The presence of even 2.08% Nb as an impurity reflects strong bonding with the host and results in semiconducting to metallic transition, which is also reflected in the overlap of σ valence band and п plasmon band in EELS. Thus, Molybdenum diselenide monolayer in the presence of Nb impurity appears to be a potential a candidate for applications in electrical and optical devices.

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.

The structural and electronic properties of metal atoms adsorbed on graphene

NASA Astrophysics Data System (ADS)

Liu, Wenjiang; Zhang, Cheng; Deng, Mingsen; Cai, Shaohong

2017-09-01

Based on density functional theory (DFT), we studied the structural and electronic properties of seven different metal atoms adsorbed on graphene (M + graphene). The geometries, adsorption energies, density of states (DOS), band structures, electronic dipole moment, magnetic moment and work function (WF) of M + graphene were calculated. The adsorption energies ΔE indicated that Li, Na, K, Ca and Fe adsorbed on graphene were tending to form stable structures. However, diffusion would occur on Cu and Ag adsorbed on graphene. In addition, the electronic structure near the Fermi level of graphene was significantly affected by Fe (Cu and Ag), compared with Li (Na, K and Ca). The electronic dipole moment and magnetic moment of M + graphene were sensitive to the adsorbed metal atoms. Moreover, we found electropositive (electronegative) adsorption can decrease (increase) the WF of the surface. Specially, the WF of Ag + graphene and Fe + graphene would increase because surface dipole moment make a contribution to electron.

Controlled release and long-term antibacterial activity of reduced graphene oxide/quaternary ammonium salt nanocomposites prepared by non-covalent modification.

PubMed

Ye, Xiaoli; Feng, Jin; Zhang, Jingxian; Yang, Xiujiang; Liao, Xiaoyan; Shi, Qingshan; Tan, Shaozao

2017-01-01

In order to control the long-term antibacterial property of quaternary ammonium salts, dodecyl dimethyl benzyl ammonium chloride (rGO-1227) and rGO-bromohexadecyl pyridine (rGO-CPB) were self-assembled on surfaces of reduced graphene oxide (rGO) via π-π interactions. The obtained rGO-1227 and rGO-CPB nanocompounds were characterized by X-ray diffraction (XRD), fourier transform infrared spectroscopy (FTIR), thermogravimetric analysis (TGA), field emission scanning electron microscopy (FESEM), and transmission electron microscopy (TEM).The antibacterial activities were evaluated on Gram-negative Escherichia coli and Gram-positive Staphylococcus aureus. Both rGO-CPB and rGO-1227 reduced the cytotoxicity of the pure antimicrobial agents and presented strong antimicrobial properties. Especially, CPB could be loaded efficiently on the surface of rGO via π-π conjugate effect, which resulted in a nanocomposite presenting a long-term antibacterial capability due to the more important quantity of free π electrons compared to that of 1227. When comparing the advantages of both prepared nanocomposites, rGO-CPB displayed a better specific-targeting capability and a longer-term antibacterial property. Copyright © 2016 Elsevier B.V. All rights reserved.

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.

Excitons in molecular crystals from first-principles many-body perturbation theory: Picene versus pentacene

NASA Astrophysics Data System (ADS)

Cudazzo, Pierluigi; Gatti, Matteo; Rubio, Angel

2012-11-01

By solving the first-principles many-body Bethe-Salpeter equation, we compare the optical properties of two prototype and technological relevant organic molecular crystals: picene and pentacene. Albeit very similar for the structural and electronic properties, picene and pentacene show remarkable differences in their optical spectra. While for pentacene the absorption onset is due to a charge-transfer exciton, in picene it is related to a strongly localized Frenkel exciton. The detailed comparison between the two materials allows us to discuss, on general grounds, how the interplay between the electronic band dispersion and the exchange electron-hole interaction plays a fundamental role in setting the nature of the exciton. It represents a clear example of the relevance of the competition between localization and delocalization in the description of two-particle electronic correlation.

Dielectric properties of grain-grainboundary binary system

NASA Astrophysics Data System (ADS)

Cheng, Peng-Fei; Li, Sheng-Tao; Wang, Hui

2014-09-01

Dielectric properties of grain-grainboundary binary system are analyzed theoretically and compared with unary system and classical Maxwell-Wagner (MW) polarization in binary system. It is found that MW polarization appears at higher frequency compared with intrinsic polarization for grain-grainboundary binary system, which is abnormal compared with classical dielectric theory. This dielectric anomaly is premised on the existence of electronic relaxation at grainboundary. The origin of giant dielectric constant of CaCu3Ti4O12 (CCTO) ceramics is also investigated on the basis of the theoretical results. It is proposed that low frequency relaxation originates from electronic relaxation of oxygen vacancy at depletion layer, while high frequency relaxation comes from MW polarization. The results of this paper offer a quantitative identification of MW polarization from intrinsic polarization at grainboundary and a judgment of the mechanism and location of a certain polarization in grain-grainboundary binary system.

Adsorption and electronic properties of pentacene on thin dielectric decoupling layers.

PubMed

Koslowski, Sebastian; Rosenblatt, Daniel; Kabakchiev, Alexander; Kuhnke, Klaus; Kern, Klaus; Schlickum, Uta

2017-01-01

With the increasing use of thin dielectric decoupling layers to study the electronic properties of organic molecules on metal surfaces, comparative studies are needed in order to generalize findings and formulate practical rules. In this paper we study the adsorption and electronic properties of pentacene deposited onto h-BN/Rh(111) and compare them with those of pentacene deposited onto KCl on various metal surfaces. When deposited onto KCl, the HOMO and LUMO energies of the pentacene molecules scale with the work functions of the combined KCl/metal surface. The magnitude of the variation between the respective KCl/metal systems indicates the degree of interaction of the frontier orbitals with the underlying metal. The results confirm that the so-called IDIS model developed by Willenbockel et al. applies not only to molecular layers on bare metal surfaces, but also to individual molecules on thin electronically decoupling layers. Depositing pentacene onto h-BN/Rh(111) results in significantly different adsorption characteristics, due to the topographic corrugation of the surface as well as the lateral electric fields it presents. These properties are reflected in the divergence from the aforementioned trend for the orbital energies of pentacene deposited onto h-BN/Rh(111), as well as in the different adsorption geometry. Thus, the highly desirable capacity of h-BN to trap molecules comes at the price of enhanced metal-molecule interaction, which decreases the HOMO-LUMO gap of the molecules. In spite of the enhanced interaction, the molecular orbitals are evident in scanning tunnelling spectroscopy (STS) and their shapes can be resolved by spectroscopic mapping.

Adsorption and electronic properties of pentacene on thin dielectric decoupling layers

PubMed Central

Kabakchiev, Alexander; Kuhnke, Klaus; Kern, Klaus

2017-01-01

With the increasing use of thin dielectric decoupling layers to study the electronic properties of organic molecules on metal surfaces, comparative studies are needed in order to generalize findings and formulate practical rules. In this paper we study the adsorption and electronic properties of pentacene deposited onto h-BN/Rh(111) and compare them with those of pentacene deposited onto KCl on various metal surfaces. When deposited onto KCl, the HOMO and LUMO energies of the pentacene molecules scale with the work functions of the combined KCl/metal surface. The magnitude of the variation between the respective KCl/metal systems indicates the degree of interaction of the frontier orbitals with the underlying metal. The results confirm that the so-called IDIS model developed by Willenbockel et al. applies not only to molecular layers on bare metal surfaces, but also to individual molecules on thin electronically decoupling layers. Depositing pentacene onto h-BN/Rh(111) results in significantly different adsorption characteristics, due to the topographic corrugation of the surface as well as the lateral electric fields it presents. These properties are reflected in the divergence from the aforementioned trend for the orbital energies of pentacene deposited onto h-BN/Rh(111), as well as in the different adsorption geometry. Thus, the highly desirable capacity of h-BN to trap molecules comes at the price of enhanced metal–molecule interaction, which decreases the HOMO–LUMO gap of the molecules. In spite of the enhanced interaction, the molecular orbitals are evident in scanning tunnelling spectroscopy (STS) and their shapes can be resolved by spectroscopic mapping. PMID:28900594

Studies on Fusion Welding of High Nitrogen Stainless Steel: Microstructure, Mechanical and corrosion Behaviour

NASA Astrophysics Data System (ADS)

Mohammed, Raffi; Srinivasa Rao, K.; Madhusudhan Reddy, G.

2018-03-01

An attempt has been made in the present investigation to weld high nitrogen steel of 5mm thick plates using various process i.e., shielded metal arc welding (SMAW), gas tungsten arc welding (GTAW) and autogenous electron beam welding (EBW) process. Present work is aimed at studying the microstructural changes and its effects on mechanical properties and corrosion resistance. Microstructure is characterized by optical, scanning electron microscopy and electron back scattered diffraction technique. Vickers hardness, tensile properties, impact toughness and face bend ductility testing of the welds was carried out. Pitting corrosion resistance of welds was determined using potentio-dynamic polarization testing in 3.5%NaCl solution. Results of the present investigation established that SMA welds made using Cr-Mn-N electrode were observed to have a austenite dendritic grain structure in the weld metal and is having poor mechanical properties but good corrosion resistance. GTA welds made using 18Ni (MDN 250) filler wire were observed to have a reverted austenite in martensite matrix of the weld metal and formation of unmixed zone at the fusion boundary which resulted in better mechanical properties and poor corrosion resistance. Fine grains and uniform distribution of delta ferrite in the austenite matrix and narrow width of weld zone are observed in autogeneous electron beam welds. A good combination of mechanical properties and corrosion resistance was achieved for electron beam welds of high nitrogen steel when compared to SMA and GTA welds.

A simple quasi-diabatization scheme suitable for spectroscopic problems based on one-electron properties of interacting states

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

Cave, Robert J., E-mail: Robert-Cave@hmc.edu; Stanton, John F., E-mail: JFStanton@gmail.com

We present a simple quasi-diabatization scheme applicable to spectroscopic studies that can be applied using any wavefunction for which one-electron properties and transition properties can be calculated. The method is based on rotation of a pair (or set) of adiabatic states to minimize the difference between the given transition property at a reference geometry of high symmetry (where the quasi-diabatic states and adiabatic states coincide) and points of lower symmetry where quasi-diabatic quantities are desired. Compared to other quasi-diabatization techniques, the method requires no special coding, facilitates direct comparison between quasi-diabatic quantities calculated using different types of wavefunctions, and ismore » free of any selection of configurations in the definition of the quasi-diabatic states. On the other hand, the method appears to be sensitive to multi-state issues, unlike recent methods we have developed that use a configurational definition of quasi-diabatic states. Results are presented and compared with two other recently developed quasi-diabatization techniques.« less

Structural complexity and wide application of two-dimensional S/O type antimonene

NASA Astrophysics Data System (ADS)

Li, T. T.; He, C.; Zhang, W. X.

2018-05-01

Inspired by stable two-dimensional antimonene phases, two new allotropes (S/O and tricycle) antimonenes have been predicted by first-principles calculations in this paper. S/O type antimonene possesses remarkably thermodynamical and dynamical stability, which are comparable to that of buckled type antimonene. The results indicate that S/O type antimonene is a direct band gap semiconductor with a band gap of 2.314 eV and the electronic properties could be effectively tuned by the in-plane strain. In order to explore the potential application, the mechanical properties and optical properties of S/O type antimonene are also extensively studied. It is found the S/O type antimonene is an anisotropic material by the method of analyzing the linear Poisson's ratios and the phonon band structure. These systematical analyses show that S/O type antimonene is a new 2D material with tunable electronic properties, excellent mechanical and optical properties.

Oxide Heteroepitaxy for Flexible Optoelectronics.

PubMed

Bitla, Yugandhar; Chen, Ching; Lee, Hsien-Chang; Do, Thi Hien; Ma, Chun-Hao; Qui, Le Van; Huang, Chun-Wei; Wu, Wen-Wei; Chang, Li; Chiu, Po-Wen; Chu, Ying-Hao

2016-11-30

The emerging technological demands for flexible and transparent electronic devices have compelled researchers to look beyond the current silicon-based electronics. However, fabrication of devices on conventional flexible substrates with superior performance are constrained by the trade-off between processing temperature and device performance. Here, we propose an alternative strategy to circumvent this issue via the heteroepitaxial growth of transparent conducting oxides (TCO) on the flexible mica substrate with performance comparable to that of their rigid counterparts. With the examples of ITO and AZO as a case study, a strong emphasis is laid upon the growth of flexible yet epitaxial TCO relying muscovite's superior properties compared to those of conventional flexible substrates and its compatibility with the present fabrication methods. Besides excellent optoelectro-mechanical properties, an additional functionality of high-temperature stability, normally lacking in the current state-of-the-art transparent flexitronics, is provided by these heterostructures. These epitaxial TCO electrodes with good chemical and thermal stabilities as well as mechanical durability can significantly contribute to the field of flexible, light-weight, and portable smart electronics.

Prospective high thermoelectric performance of the heavily p -doped half-Heusler compound CoVSn

DOE PAGES

Shi, Hongliang; Ming, Wenmei; Parker, David S.; ...

2017-05-11

The electronic structure and transport properties of the half-Heusler compound CoVSn are studied in this paper systematically by combining first-principles electronic structure calculations and Boltzmann transport theory. The band structure at the valence-band edge is complex with multiple maxima derived from hybridized transition element d states. The result is a calculated thermopower larger than 200 μV /Κ within a wide range of doping concentrations and temperatures for heavily doped p-type CoVSn. The thermoelectric properties additionally benefit from the corrugated shapes of the hole pockets in our calculated isoenergy surfaces. Our calculated power factor S 2σ/τ (with respect to an averagemore » unknown scattering time) of CoVSn is comparable to that of FeNbSb. A smaller lattice thermal conductivity can be expected from the smaller group velocities of acoustical modes compared to FeNbSb. Finally, overall, good thermoelectric performance for CoVSn can be expected by considering the electronic transport and lattice thermal conductivity.« less

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.

Electronic transport in NbSe₂ two-dimensional nanostructures: semiconducting characteristics and photoconductivity.

PubMed

Huang, Y H; Chen, R S; Zhang, J R; Huang, Y S

2015-12-07

The electronic transport properties of two-dimensional (2D) niobium diselenide (NbSe2) layer materials with two-hexagonal single-crystalline structures grown by chemical vapor transport were investigated. Those NbSe2 nanostructures isolated simply using mechanical exfoliation were found to exhibit lower conductivity and semiconducting properties, compared with their bulk metallic counterparts. Benefiting from lower dark conductivity, NbSe2 nanoflakes exhibit a remarkable photoresponse under different wavelengths and intensity excitations. The photocurrent responsivity and photoconductive gain can reach 3.8 A W(-1) and 300, respectively; these values are higher than those of graphene and MoS2 monolayers and are comparable with those of GaS and GaSe nanosheets. The presence of electron trap states at the surface was proposed as an explanation for the reduced dark conductivity and enhanced photoconductivity in the 2D NbSe2 nanostructures. This work identifies another possibility for the application of a metallic layer material as an optoelectronic component in addition to an ultrathin transparent conducting material.

Prospective high thermoelectric performance of the heavily p -doped half-Heusler compound CoVSn

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

Shi, Hongliang; Ming, Wenmei; Parker, David S.

The electronic structure and transport properties of the half-Heusler compound CoVSn are studied in this paper systematically by combining first-principles electronic structure calculations and Boltzmann transport theory. The band structure at the valence-band edge is complex with multiple maxima derived from hybridized transition element d states. The result is a calculated thermopower larger than 200 μV /Κ within a wide range of doping concentrations and temperatures for heavily doped p-type CoVSn. The thermoelectric properties additionally benefit from the corrugated shapes of the hole pockets in our calculated isoenergy surfaces. Our calculated power factor S 2σ/τ (with respect to an averagemore » unknown scattering time) of CoVSn is comparable to that of FeNbSb. A smaller lattice thermal conductivity can be expected from the smaller group velocities of acoustical modes compared to FeNbSb. Finally, overall, good thermoelectric performance for CoVSn can be expected by considering the electronic transport and lattice thermal conductivity.« less

A comparative density functional theory study of electronic structure and optical properties of γ-aminobutyric acid and its cocrystals with oxalic and benzoic acid

NASA Astrophysics Data System (ADS)

da Silva Filho, J. G.; Freire, V. N.; Caetano, E. W. S.; Ladeira, L. O.; Fulco, U. L.; Albuquerque, E. L.

2013-11-01

In this letter, we study the electronic structure and optical properties of the active medicinal component γ-aminobutyric acid (GABA) and its cocrystals with oxalic (OXA) and benzoic (BZA) acid by means of the density functional theory formalism. It is shown that the cocrystallization strongly weakens the zwitterionic character of the GABA molecule leading to striking differences among the electronic band structures and optical absorption spectra of the GABA crystal and GABA:OXA, GABA:BZA cocrystals, originating from distinct sets of hydrogen bonds. Calculated band widths and Δ-sol band gap estimates indicate that both GABA and GABA:OXA, GABA:BZA cocrystals are indirect gap insulators.

The effect of electron beam irradiation on the mechanical properties of pineapple leaf fibre (PALF) reinforced high impact polystyrene (HIPS) composites

NASA Astrophysics Data System (ADS)

Siregar, J. P.; Sapuan, S. M.; Rahman, M. Z. A.; Zaman, H. M. D. K.

2010-05-01

The effects of electron beam irradiation on the mechanical properties of pineapple leaf fibre reinforced high impact polystyrene (HIPS) composites were studied. Two types of crosslinking agent that has been used in this study were trimethylolpropane triacrylate (TMPTA) and tripropylene gylcol diacrylate (TPGDA). A 50 wt.% of PALF was blended with HIPS and crosslinking agent using Brabender melt mixer at 165 °C. The composites were then irradiated using a 3 MeV electron beam accelerator with dosage of 0-100 kGy. The tensile strength, tensile modulus, flexural strength, flexural modulus, notched and unnotched impat and hardness of composites were measured and the effects of crosslinking agent were also compared.

A computational study on the electronic and field emission properties of Mg and Si doped AlN nanocones

NASA Astrophysics Data System (ADS)

Saedi, Leila; Soleymanabadi, Hamed; Panahyab, Ataollah

2018-05-01

Following an experimental work, we explored the effect of replacing an Al atom of an AlN nanocone by Si or Mg atom on its electronic and field emission properties using density functional theory calculations. We found that both Si-doping and Mg-doping increase the electrical conductivity of AlN nanocone, but their influences on the filed emission properties are significantly different. The Si-doping increases the electron concentration of AlN nanocone and results in a large electron mobility and a low work function, whereas Mg-doping leads to a high hole concentration below the conduction level and increases the work function in agreement with the experimental results. It is predicted that Si-doped AlN nanocones show excellent filed emission performance with higher emitted electron current density compared to the pristine AlN nanocone. But the Mg-doping meaningfully decreases the emitted electron current density from the surface of AlN nanocone. The Mg-doping can increase the work function about 41.9% and the Si-doping can decrease it about 6.3%. The Mg-doping and Si-doping convert the AlN nanocone to a p-type and n-type semiconductors, respectively. Our results explain in a molecular level what observed in the experiment.

Electron transport properties of degenerate n-type GaN prepared by pulsed sputtering

NASA Astrophysics Data System (ADS)

Ueno, Kohei; Fudetani, Taiga; Arakawa, Yasuaki; Kobayashi, Atsushi; Ohta, Jitsuo; Fujioka, Hiroshi

2017-12-01

We report a systematic investigation of the transport properties of highly degenerate electrons in Ge-doped and Si-doped GaN epilayers prepared using the pulsed sputtering deposition (PSD) technique. Secondary-ion mass spectrometry and Hall-effect measurements revealed that the doping efficiency of PSD n-type GaN is close to unity at electron concentrations as high as 5.1 × 1020 cm-3. A record low resistivity for n-type GaN of 0.16 mΩ cm was achieved with an electron mobility of 100 cm2 V-1 s-1 at a carrier concentration of 3.9 × 1020 cm-3. We explain this unusually high electron mobility of PSD n-type GaN within the framework of conventional scattering theory by modifying a parameter related to nonparabolicity of the conduction band. The Ge-doped GaN films show a slightly lower electron mobility compared with Si-doped films with the same carrier concentrations, which is likely a consequence of the formation of a small number of compensation centers. The excellent electrical properties presented in this letter clearly demonstrate the striking advantages of the low-temperature PSD technique for growing high-quality and highly conductive n-type GaN.

Electrons, phonons and superconductivity in rocksalt and tungsten-carbide phases of CrC.

PubMed

Tütüncü, H M; Baǧcı, S; Srivastava, G P; Akbulut, A

2012-11-14

We present results of ab initio theoretical investigations of the electronic structure, phonon dispersion relations, electron-phonon interaction and superconductivity in the rocksalt and tungsten-carbide phases of CrC. It is found that, compared to the stable tungsten-carbide phase, the metastable rocksalt phase is characterized by a much larger electronic density of states at the Fermi level. The phonon spectra of the rocksalt phase exhibit anomalies in the dispersion curves of both the transverse and longitudinal acoustic branches along the main symmetry directions. A combination of these characteristic electronic and phonon properties leads to an order of magnitude larger value of the electron-phonon coupling constant (λ = 2.66) for the rocksalt phase compared to that for the tungsten-carbide phase (λ = 0.24). Our calculations suggest that superconducting transition temperature values of 0.01 K and 25-35 K may be expected for the tungsten-carbide and rocksalt phases, respectively.

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.

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.

Interfacial Coupling and Electronic Structure of Two-Dimensional Silicon Grown on the Ag(111) Surface at High Temperature

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

Feng, Jiagui; Wagner, Sean R.; Zhang, Pengpeng

Freestanding silicene, a monolayer of Si arranged in a honeycomb structure, has been predicted to give rise to massless Dirac fermions, akin to graphene. However, Si structures grown on a supporting substrate can show properties that strongly deviate from the freestanding case. Here, combining scanning tunneling microscopy/spectroscopy and differential conductance mapping, we show that the electrical properties of the (√3 x √3) phase of few-layer Si grown on Ag(111) strongly depend on film thickness, where the electron phase coherence length decreases and the free-electron-like surface state gradually diminishes when approaching the interface. These features are presumably attributable to the inelasticmore » inter-band electron-electron scattering originating from the overlap between the surface state, interface state and the bulk state of the substrate. We further demonstrate that the intrinsic electronic structure of the as grown (√3 x √3) phase is identical to that of the (√3 x √3) R30° reconstructed Ag on Si(111), both of which exhibit the parabolic energy-momentum dispersion relation with comparable electron effective masses. Lastly, these findings highlight the essential role of interfacial coupling on the properties of two-dimensional Si structures grown on supporting substrates, which should be thoroughly scrutinized in pursuit of silicene.« less

A comparative study of a (0-3) connectivity type composite and core-shell structure of CoFe2O4 - BaTiO3 based on microstructure and magnetic property

NASA Astrophysics Data System (ADS)

Das, Avisek; Gorige, Venkataiah

2018-04-01

In this work CoFe2O4 (CFO)-BaTiO3 (BTO) composite and core-shell CFO-BTO have been prepared to investigate the effect of microstructure on the magnetic properties. Detailed microstructure analysis has been carried out using X-ray diffraction, field emission scanning electron microscope and transmission electron microscope. Although uniform distribution of CFO is found in BTO matrix for the composite sample, magnetization and coercivity values are more enhanced in core-shell CFO-BTO.

Cu-Sn Intermetallic Compound Joints for High-Temperature Power Electronics Applications

NASA Astrophysics Data System (ADS)

Lee, Byung-Suk; Yoon, Jeong-Won

2018-01-01

Cu-Sn solid-liquid interdiffusion (SLID) bonded joints were fabricated using a Sn-Cu solder paste and Cu for high-temperature power electronics applications. The interfacial reaction behaviors and the mechanical properties of Cu6Sn5 and Cu3Sn SLID-bonded joints were compared. The intermetallic compounds formed at the interfaces in the Cu-Sn SLID-bonded joints significantly affected the die shear strength of the joint. In terms of thermal and mechanical properties, the Cu3Sn SLID-bonded joint was superior to the conventional solder and the Cu6Sn5 SLID-bonded joints.

Electrochemical and Electronic Charge Transport Properties of Ni-Doped LiMn₂O₄ Spinel Obtained from Polyol-Mediated Synthesis.

PubMed

Yang, Shuo; Schmidt, Dirk Oliver; Khetan, Abhishek; Schrader, Felix; Jakobi, Simon; Homberger, Melanie; Noyong, Michael; Paulus, Anja; Kungl, Hans; Eichel, Rüdiger-Albert; Pitsch, Heinz; Simon, Ulrich

2018-05-16

LiNi 0.5 Mn 1.5 O₄ (LNMO) spinel has been extensively investigated as one of the most promising high-voltage cathode candidates for lithium-ion batteries. The electrochemical performance of LNMO, especially its rate performance, seems to be governed by its crystallographic structure, which is strongly influenced by the preparation methods. Conventionally, LNMO materials are prepared via solid-state reactions, which typically lead to microscaled particles with only limited control over the particle size and morphology. In this work, we prepared Ni-doped LiMn₂O₄ (LMO) spinel via the polyol method. The cycling stability and rate capability of the synthesized material are found to be comparable to the ones reported in literature. Furthermore, its electronic charge transport properties were investigated by local electrical transport measurements on individual particles by means of a nanorobotics setup in a scanning electron microscope, as well as by performing DFT calculations. We found that the scarcity of Mn 3+ in the LNMO leads to a significant decrease in electronic conductivity as compared to undoped LMO, which had no obvious effect on the rate capability of the two materials. Our results suggest that the rate capability of LNMO and LMO materials is not limited by the electronic conductivity of the fully lithiated materials.

Water and tissue equivalence properties of biological materials for photons, electrons, protons and alpha particles in the energy region 10 keV-1 GeV: a comparative study.

PubMed

Kurudirek, Murat

2016-09-01

To compare some biological materials in respect to the water and tissue equivalence properties for photon, electron, proton and alpha particle interactions as means of the effective atomic number (Zeff) and electron density (Ne). A Z-wise interpolation procedure has been adopted for calculation of Zeff using the mass attenuation coefficients for photons and the mass stopping powers for charged particles. At relatively low energies (100 keV-3 MeV), Zeff and Ne for photons and electrons were found to be constant while they vary much more for protons and alpha particles. In contrast, Zeff and Ne for protons and alpha particles were found to be constant after 3 MeV whereas for photons and electrons they were found to increase with the increasing energy. Also, muscle eq. liquid (with sucrose) have Zeff and Ne values close to the Muscle Skeletal (ICRP) and Muscle Striated (ICRU) within low relative differences below 9%. Muscle eq. liquid (without sucrose) have Zeff and Ne values close to the Muscle Skeletal (ICRP) and Muscle Striated (ICRU) with difference below 10%. The reported data should be useful in determining best water as well as tissue equivalent materials for photon, electron, proton and alpha particle interactions.

A comparative study of the effect of Ni9+ and Au8+ ion beams on the properties of poly(methacrylic acid) grafted gum ghatti films

NASA Astrophysics Data System (ADS)

Sharma, Kashma; Kaith, B. S.; Kumar, Vijay; Kumar, Vinod; Kalia, Susheel; Kapur, B. K.; Swart, H. C.

2014-04-01

A systematic comparative study was carried out for the induced changes in the chemical, structural, morphological and thermal properties of poly(methacrylic acid) grafted gum ghatti i.e. [Gg-cl-poly(MAA)] material by irradiation of 120 MeV Ni9+ and Au8+ ions at various fluences ranging from 3×1011 to 3×1012 ions/cm2. The degradation of the material was observed after ion irradiation. A significant loss of crystallinity and change in the crystallite size was observed in irradiated samples of Gg-cl-poly(MAA). The changes in chemical properties and surface morphology were observed by Fourier transform infrared spectroscopy and scanning electron microscopy respectively. The magnitude of the effect of the irradiation was observed to be greater in the case of Au8+ ions irradiation than those of Ni9+ ions irradiation due to the high electronic energy loss of the Au8+ ions in the grafted samples.

Single-step process to improve the mechanical properties of carbon nanotube yarn.

PubMed

Evora, Maria Cecilia; Lu, Xinyi; Hiremath, Nitilaksha; Kang, Nam-Goo; Hong, Kunlun; Uribe, Roberto; Bhat, Gajanan; Mays, Jimmy

2018-01-01

Carbon nanotube (CNT) yarns exhibit low tensile strength compared to conventional high-performance carbon fibers due to the facile sliding of CNTs past one another. Electron beam (e-beam) irradiation was employed for in a single-step surface modification of CNTs to improve the mechanical properties of this material. To this end, CNT yarns were simultaneously functionalized and crosslinked using acrylic acid (AA) and acrylonitrile (AN) in an e-beam irradiation process. The chemical modification of CNT yarns was confirmed by X-ray photoelectron spectroscopy (XPS), Raman spectroscopy and scanning electron microscopy (SEM). The best improvement in mechanical properties was achieved on a sample treated with an aqueous solution of AA and subsequent irradiation. CNT yarn treatment with AA enhanced the strength (444.5 ± 68.4 MPa) by more than 75% and the modulus (21.5 ± 0.6 GPa) by more than 144% as compared to untreated CNT yarn (strength 251 ± 26.5 MPa and modulus 8.8 ± 1.2 GPa).

Single-step process to improve the mechanical properties of carbon nanotube yarn

PubMed Central

Lu, Xinyi; Hiremath, Nitilaksha; Kang, Nam-Goo; Hong, Kunlun; Uribe, Roberto; Bhat, Gajanan; Mays, Jimmy

2018-01-01

Carbon nanotube (CNT) yarns exhibit low tensile strength compared to conventional high-performance carbon fibers due to the facile sliding of CNTs past one another. Electron beam (e-beam) irradiation was employed for in a single-step surface modification of CNTs to improve the mechanical properties of this material. To this end, CNT yarns were simultaneously functionalized and crosslinked using acrylic acid (AA) and acrylonitrile (AN) in an e-beam irradiation process. The chemical modification of CNT yarns was confirmed by X-ray photoelectron spectroscopy (XPS), Raman spectroscopy and scanning electron microscopy (SEM). The best improvement in mechanical properties was achieved on a sample treated with an aqueous solution of AA and subsequent irradiation. CNT yarn treatment with AA enhanced the strength (444.5 ± 68.4 MPa) by more than 75% and the modulus (21.5 ± 0.6 GPa) by more than 144% as compared to untreated CNT yarn (strength 251 ± 26.5 MPa and modulus 8.8 ± 1.2 GPa). PMID:29527431

Non-equilibrium STLS approach to transport properties of single impurity Anderson model

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

Rezai, Raheleh, E-mail: R_Rezai@sbu.ac.ir; Ebrahimi, Farshad, E-mail: Ebrahimi@sbu.ac.ir

In this work, using the non-equilibrium Keldysh formalism, we study the effects of the electron–electron interaction and the electron-spin correlation on the non-equilibrium Kondo effect and the transport properties of the symmetric single impurity Anderson model (SIAM) at zero temperature by generalizing the self-consistent method of Singwi, Tosi, Land, and Sjolander (STLS) for a single-band tight-binding model with Hubbard type interaction to out of equilibrium steady-states. We at first determine in a self-consistent manner the non-equilibrium spin correlation function, the effective Hubbard interaction, and the double-occupancy at the impurity site. Then, using the non-equilibrium STLS spin polarization function in themore » non-equilibrium formalism of the iterative perturbation theory (IPT) of Yosida and Yamada, and Horvatic and Zlatic, we compute the spectral density, the current–voltage characteristics and the differential conductance as functions of the applied bias and the strength of on-site Hubbard interaction. We compare our spectral densities at zero bias with the results of numerical renormalization group (NRG) and depict the effects of the electron–electron interaction and electron-spin correlation at the impurity site on the aforementioned properties by comparing our numerical result with the order U{sup 2} IPT. Finally, we show that the obtained numerical results on the differential conductance have a quadratic universal scaling behavior and the resulting Kondo temperature shows an exponential behavior. -- Highlights: •We introduce for the first time the non-equilibrium method of STLS for Hubbard type models. •We determine the transport properties of SIAM using the non-equilibrium STLS method. •We compare our results with order-U2 IPT and NRG. •We show that non-equilibrium STLS, contrary to the GW and self-consistent RPA, produces the two Hubbard peaks in DOS. •We show that the method keeps the universal scaling behavior and correct exponential behavior of Kondo temperature.« less

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.

Electronic and Optical Properties of Two-Dimensional GaN from First-Principles.

PubMed

Sanders, Nocona; Bayerl, Dylan; Shi, Guangsha; Mengle, Kelsey A; Kioupakis, Emmanouil

2017-12-13

Gallium nitride (GaN) is an important commercial semiconductor for solid-state lighting applications. Atomically thin GaN, a recently synthesized two-dimensional material, is of particular interest because the extreme quantum confinement enables additional control of its light-emitting properties. We performed first-principles calculations based on density functional and many-body perturbation theory to investigate the electronic, optical, and excitonic properties of monolayer and bilayer two-dimensional (2D) GaN as a function of strain. Our results demonstrate that light emission from monolayer 2D GaN is blueshifted into the deep ultraviolet range, which is promising for sterilization and water-purification applications. Light emission from bilayer 2D GaN occurs at a similar wavelength to its bulk counterpart due to the cancellation of the effect of quantum confinement on the optical gap by the quantum-confined Stark shift. Polarized light emission at room temperature is possible via uniaxial in-plane strain, which is desirable for energy-efficient display applications. We compare the electronic and optical properties of freestanding two-dimensional GaN to atomically thin GaN wells embedded within AlN barriers in order to understand how the functional properties are influenced by the presence of barriers. Our results provide microscopic understanding of the electronic and optical characteristics of GaN at the few-layer regime.

Mechanical and structural characterizations of gamma- and alpha-alumina nanofibers

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

Vahtrus, Mikk; Umalas, Madis; Polyakov, Boris

2015-09-15

We investigate the applicability of alumina nanofibers as a potential reinforcement material in ceramic matrix compounds by comparing the mechanical properties of individual nanofibers before and after annealing at 1400 °C. Mechanical testing is performed inside a scanning electron microscope (SEM), which enables observation in real time of the deformation and fracture of the fibers under loading, thereby providing a close-up inspection of the freshly fractured area in vacuum. Improvement of both the Young's modulus and the breaking strength for annealed nanofibers is demonstrated. Mechanical testing is supplemented with the structural characterization of the fibers before and after annealing usingmore » SEM, transmission electron microscopy and X-ray diffraction methods. - Highlights: • Mechanical properties of individual alumina nanofibers were measured using in situ SEM cantilevered beam bending technique. • Improvement of mechanical properties of the alumina fibers after annealing at 1400 °C is demonstrated. • Formation of branched structures is demonstrated and their mechanical properties are studied. • XRD and electron microscopy were used for structural characterization of untreated and annealed nanofibers.« less

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.

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.

Line defects in graphene: How doping affects the electronic and mechanical properties

NASA Astrophysics Data System (ADS)

Berger, Daniel; Ratsch, Christian

2016-06-01

Graphene and carbon nanotubes have extraordinary mechanical and electronic properties. Intrinsic line defects such as local nonhexagonal reconstructions or grain boundaries, however, significantly reduce the tensile strength, but feature exciting electronic properties. Here, we address the properties of line defects in graphene from first principles on the level of full-potential density-functional theory, and assess doping as one strategy to strengthen such materials. We carefully disentangle the global and local effect of doping by comparing results from the virtual crystal approximation with those from local substitution of chemical species, in order to gain a detailed understanding of the breaking and stabilization mechanisms. We find that doping primarily affects the occupation of the frontier orbitals. Occupation through n -type doping or local substitution with nitrogen increases the ultimate tensile strength significantly. In particular, it can stabilize the defects beyond the ultimate tensile strength of the pristine material. We therefore propose this as a key strategy to strengthen graphenic materials. Furthermore, we find that doping and/or applying external stress lead to tunable and technologically interesting metal/semiconductor transitions.

Electron holography on HfO2/HfO2-x bilayer structures with multilevel resistive switching properties

NASA Astrophysics Data System (ADS)

Niu, G.; Schubert, M. A.; Sharath, S. U.; Zaumseil, P.; Vogel, S.; Wenger, C.; Hildebrandt, E.; Bhupathi, S.; Perez, E.; Alff, L.; Lehmann, M.; Schroeder, T.; Niermann, T.

2017-05-01

Unveiling the physical nature of the oxygen-deficient conductive filaments (CFs) that are responsible for the resistive switching of the HfO2-based resistive random access memory (RRAM) devices represents a challenging task due to the oxygen vacancy related defect nature and nanometer size of the CFs. As a first important step to this goal, we demonstrate in this work direct visualization and a study of physico-chemical properties of oxygen-deficient amorphous HfO2-x by carrying out transmission electron microscopy electron holography as well as energy dispersive x-ray spectroscopy on HfO2/HfO2-x bilayer heterostructures, which are realized by reactive molecular beam epitaxy. Furthermore, compared to single layer devices, Pt/HfO2/HfO2-x /TiN bilayer devices show enhanced resistive switching characteristics with multilevel behavior, indicating their potential as electronic synapses in future neuromorphic computing applications.

Growth and Transport Studies of LaTiO3 / KTaO3 Heterostructures

NASA Astrophysics Data System (ADS)

Zou, K.; Walker, F. J.; Ahn, C. H.

2014-03-01

Perovskite oxide heterostructures provide a rich platform for exploring emergent electronic properties, such as 2D electron gases (2DEGs) at interfaces. In this talk, we present results on the growth of LaTiO3 / KTaO3 heterostructures by molecular beam epitaxy and subsequent measurements of transport properties. Although both oxide materials are insulating in the bulk, metallic conduction is observed from T = 2 - 300 K. We achieve a room temperature carrier mobility of ~ 25 cm2 /Vs at a carrier density of ~ 1014 /cm2. By comparison, 2DEGs in LaTiO3 / SrTiO3 and LaAlO3 / SrTiO3 have lower carrier mobility, but the same carrier density. We attribute some of the increase in mobility to the smaller band effective mass of the Ta 4d electrons compared to the Ti 3d electrons.

High energy ball milling study of Fe{sub 2}MnSn Heusler alloy

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

Jain, Vivek Kumar, E-mail: vivek.jain129@gmail.com; Lakshmi, N.; Jain, Vishal

The structural and magnetic properties of as-melted and high energy ball milled alloy samples have been studied by X-ray diffraction, DC magnetization and electronic structure calculations by means of density functional theory. The observed properties are compared to that of the bulk sample. There is a very good enhancement of saturation magnetization and coercivity in the nano-sized samples as compared to bulk which is explained in terms of structural disordering and size effect.

Optical and electronic properties of SO2 molecule adsorbed on Si-doped (8, 0) boron nitride nanotube

NASA Astrophysics Data System (ADS)

Guo, Shuang-Shuang; Wei, Xiu-Mei; Zhang, Jian-Min; Zhu, Gang-Qiang; Guo, Wan-Jin

2016-09-01

The study of the optical properties of pristine BNNT, Si-doped BNNTs and SO2 molecule adsorption on Si-doped BNNTs is that, to our knowledge, few relevant research have ever been found. In this paper, the adsorption behaviors of Sulfur dioxide (SO2) molecule on Si-doped Boron nitride nanotubes (BNNTs) are investigated applying the first-principles calculations. The main contribution of this paper is that the foremost investigation for the optical properties of the pristine BNNT, Si-doped BNNTs and SO2 adsorption on Si-doped BNNTs. Additionally, the electronic properties and the structural properties are also presented. In our calculations of optical properties, the dielectric constant, the refractive index and the absorption coefficient are obtained. Comparing the pristine BNNT, our results indicate that, the blue-shifts (in the main peaks of the dielectric constant of SiB -BNNT and SO2-SiB -BNNT), and the red-shifts (in the main peaks of the refractive index of SiN -BNNT and SO2-SiN -BNNT) are appeared. Under these conditions, Si-doped BNNT and Si-doped BNNT with SO2 adsorption, the gaps are reduced both for the speculated optical band gaps and the electronic structure band gaps.

ON THE NONTHERMAL κ-DISTRIBUTED ELECTRONS IN PLANETARY NEBULAE AND H ii REGIONS: THE κ INDEX AND ITS CORRELATIONS WITH OTHER NEBULAR PROPERTIES

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

Zhang, Yong; Zhang, Bing; Liu, Xiao-Wei, E-mail: zhangy96@hku.hk

2016-01-20

Recently, a suspicion arose that the free electrons in planetary nebulae (PNs) and H ii regions might have nonthermal energy distributions. In this scenario, a κ index is introduced to characterize the electron energy distributions, with smaller κ values indicating larger deviations from Maxwell–Boltzmann distributions. Assuming that this is the case, we determine the κ values for a sample of PNs and H ii regions by comparing the intensities of [O iii] collisionally excited lines and the hydrogen Balmer jump. We find the average κ indices of PNs and H ii regions to be 27 and 32, respectively. Correlations betweenmore » the resultant κ values and various physical properties of the nebulae are examined to explore the potential origin of nonthermal electrons in photoionized gaseous nebulae. However, no positive result is obtained. Thus, the current analysis does not lend support to the idea that κ-distributed electrons are present in PNs and H ii regions.« less

Valence Band Control of Metal Silicide Films via Stoichiometry.

PubMed

Streller, Frank; Qi, Yubo; Yang, Jing; Mangolini, Filippo; Rappe, Andrew M; Carpick, Robert W

2016-07-07

The unique electronic and mechanical properties of metal silicide films render them interesting for advanced materials in plasmonic devices, batteries, field-emitters, thermoelectric devices, transistors, and nanoelectromechanical switches. However, enabling their use requires precisely controlling their electronic structure. Using platinum silicide (PtxSi) as a model silicide, we demonstrate that the electronic structure of PtxSi thin films (1 ≤ x ≤ 3) can be tuned between metallic and semimetallic by changing the stoichiometry. Increasing the silicon content in PtxSi decreases the carrier density according to valence band X-ray photoelectron spectroscopy and theoretical density of states (DOS) calculations. Among all PtxSi phases, Pt3Si offers the highest DOS due to the modest shift of the Pt5d manifold away from the Fermi edge by only 0.5 eV compared to Pt, rendering it promising for applications. These results, demonstrating tunability of the electronic structure of thin metal silicide films, suggest that metal silicides can be designed to achieve application-specific electronic properties.

Investigation of Properties of Nanocomposite Polyimide Samples Obtained by Fused Deposition Modeling

NASA Astrophysics Data System (ADS)

Polyakov, I. V.; Vaganov, G. V.; Yudin, V. E.; Ivan'kova, E. M.; Popova, E. N.; Elokhovskii, V. Yu.

2018-03-01

Nanomodified polyimide samples were obtained by fused deposition modeling (FDM) using an experimental setup for 3D printing of highly heat-resistant plastics. The mechanical properties and structure of these samples were studied by viscosimetry, differential scanning calorimetry, and scanning electron microscopy. A comparative estimation of the mechanical properties of laboratory samples obtained from a nanocomposite based on heat-resistant polyetherimide by FDM and injection molding is presented.

A comparative study on the effects of ultrathin luminescent graphene oxide quantum dot (GOQD) and graphene oxide (GO) nanosheets on the interfacial interactions and mechanical properties of an epoxy composite.

PubMed

Karimi, B; Ramezanzadeh, B

2017-05-01

The reinforcement effect of graphene oxide nanosheets on the mechanical properties of an epoxy coating has been extensively studied. However, the effect of graphene oxide quantum dot (GOQD) as a new unique carbon based nanomaterial (with lateral dimension of 5-6nm and thickness of one carbon atom) on the mechanical properties of epoxy coating has not been reported and compared with GO yet. So this study aims at fabrication of a high-performance polymer composite with unique mechanical properties using GOQD nanosheets. GO and GOQD were obtained through two different strategies of "top-down" synthesis from an expandable graphite by a modified Hummers' method and an easy "bottom-up" method by carbonizing citric acid, respectively. The morphology, size distribution, microstructure and chemistry of the GO and GOQD were compared by utilizing X-ray diffraction (XRD) analysis, atomic force microscopy (AFM), high resolution-transmission electron microscopy (HR-TEM), high resolution field-emission scanning electron microscopy (FE-SEM), thermal gravimetric analysis (TGA), Fourier transform infrared spectroscopy (FT-IR), X-ray photoelectron spectroscopy (XPS). Results obtained from these analyses confirmed successful synthesize of GOQD and GO nanosheets. The reinforcement effect of GO and GOQD nanosheets on the mechanical properties of the epoxy coating was studied by dynamic mechanical thermal analysis (DMTA) and tensile test. It was found that the GOQD could remarkably enhance the energy of break, Young's modulus, tensile stress and interfacial interactions compared to the neat epoxy and the one reinforced with GO nanosheets. GOQD improved the fracture toughness by factor of 175% and 700% compared to the GO/Epoxy and neat epoxy, respectively. Copyright © 2017 Elsevier Inc. All rights reserved.

A theoretical study of structural, opto-electronic and nonlinear properties of arylboroxine derivatives

NASA Astrophysics Data System (ADS)

Islam, Nasarul; Pandith, Altaf Hussain

2018-01-01

Density functional theory at CAM-B3LYP/6-311G++ (2d, 2p) level was employed to study the Triphenylboroxine derivatives ( TB) containing electron donating and electron substituents, for their charge transfer and nonlinear optical properties. The results reveal that electron donating groups facilitate the rapid electron injection as compared to unsubstituted TB. It was observed that upon substitution with electron donating groups, the TB derivatives show an increased double bond character in the B3-C18 bond indicating an increase in the degree of conjugation. The Frontier molecular orbital studies indicate that highest occupied molecular orbitals of the neutral molecules delocalize primarily over the three phenyl rings and bridging oxygen atoms, whereas the lowest unoccupied molecular orbitals localize largely on the two phenyl rings and the boron atoms. Further, the TD-DFT studies indicate that the maximum absorption band results from the electron transitions from the initial states that are contributed by the HOMO and HOMO-1 to the final states that are mainly contributed by the LUMOs. In addition, we have observed that the introduction of electron donating group to the TB-7 leads to more active nonlinear performance.

Stability and carrier transport properties of phosphorene-based polymorphic nanoribbons

NASA Astrophysics Data System (ADS)

Kaur, Sumandeep; Kumar, Ashok; Srivastava, Sunita; Pandey, Ravindra; Tankeshwar, K.

2018-04-01

Few-layer black phosphorene has recently attracted significant interest in the scientific community. In this paper, we consider several polymorphs of phosphorene nanoribbons (PNRs) and employ deformation potential theory within the effective mass approximation, together with density functional theory, to investigate their structural, mechanical and electronic properties. The results show that the stability of a PNR strongly depends on the direction along which it can be cut from its 2D counterpart. PNRs also exhibit a wide range of line stiffnesses ranging from 6 × 1010 eV m-1 to 18 × 1011 eV m-1, which has little dependence on the edge passivation. Likewise, the calculated electronic properties of PNRs show them to be either a narrow-gap semiconductor (E g < 1 eV) or a wide-gap semiconductor (E g > 1 eV). The carrier mobility of PNRs is found to be comparable to that of black phosphorene. Some of the PNRs show an n-type (p-type) semiconducting character owing to their higher electron (hole) mobility. Passivation of the edges leads to n-type ↔ p-type transition in many of the PNRs considered. The predicted novel characteristics of PNRs, with a wide range of mechanical and electronic properties, make them potentially suitable for use in nanoscale devices.

Physical and optical properties of DCJTB dye for OLED display applications: Experimental and theoretical investigation

NASA Astrophysics Data System (ADS)

Kurban, Mustafa; Gündüz, Bayram

2017-06-01

In this study, 4-(dicyanomethylene)-2-tert-butyl-6-(1,1,7,7-tetramethyljulolidin-4-yl-vinyl)-4H-pyran (DCJTB) was achieved using the experimental and theoretical studies. The electronic, optical and spectroscopic properties of DCJTB molecule were first investigated by performing experimental both solution and thin film techniques and then theoretical calculations. Theoretical results showed that one intense electronic transition is 505.26 nm a quite reasonable and agreement with the measured experimental data 505.00 and 503 nm with solution technique and film technique, respectively. Experimental and simple models were also taken into consideration to calculate the optical refractive index (n) of DCJTB molecule. The structural and electronic properties were next calculated using density functional theory (DFT) with B3LYP/6-311G (d, p) basis set. UV, FT-IR spectra characteristics and the electronic properties, such as frontier orbitals, and band gap energy (Eg) of DCJTB were also recorded time-dependent (TD) DFT approach. The theoretical Eg value were found to be 2.269 eV which is consistent with experimental results obtained from solution technique for THF solvent (2.155 eV) and literature (2.16 eV). The results herein obtained reveal that solution is simple, cost-efficient and safe for optoelectronic applications when compared with film technique.

Tuning of electronic band gaps and optoelectronic properties of binary strontium chalcogenides by means of doping of magnesium atom(s)- a first principles based theoretical initiative with mBJ, B3LYP and WC-GGA functionals

NASA Astrophysics Data System (ADS)

Debnath, Bimal; Sarkar, Utpal; Debbarma, Manish; Bhattacharjee, Rahul; Chattopadhyaya, Surya

2018-02-01

First principle based theoretical initiative is taken to tune the optoelectronic properties of binary strontium chalcogenide semiconductors by doping magnesium atom(s) into their rock-salt unit cells at specific concentrations x = 0.0, 0.25, 0.50, 0.75 and 1.0 and such tuning is established by studying structural, electronic and optical properties of designed binary compounds and ternary alloys employing WC-GGA, B3LYP and mBJ exchange-correlation functionals. Band structure of each compound is constructed and respective band gaps under all the potential schemes are measured. The band gap bowing and its microscopic origin are calculated using quadratic fit and Zunger's approach, respectively. The atomic and orbital origins of electronic states in the band structure of any compound are explored from its density of states. The nature of chemical bonds between the constituent atoms in each compound is explored from the valence electron density contour plots. Optical properties of any specimen are explored from the computed spectra of its dielectric function, refractive index, extinction coefficient, normal incidence reflectivity, optical conductivity optical absorption and energy loss function. Several calculated results are compared with available experimental and earlier theoretical data.

First-principles calculations of the electronic, vibrational, and elastic properties of the magnetic laminate Mn₂GaC

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

Thore, A., E-mail: andth@ifm.liu.se; Dahlqvist, M., E-mail: madah@ifm.liu.se, E-mail: bjoal@ifm.liu.se, E-mail: johro@ifm.liu.se; Alling, B., E-mail: madah@ifm.liu.se, E-mail: bjoal@ifm.liu.se, E-mail: johro@ifm.liu.se

2014-09-14

In this paper, we report the by first-principles predicted properties of the recently discovered magnetic MAX phase Mn₂GaC. The electronic band structure and vibrational dispersion relation, as well as the electronic and vibrational density of states, have been calculated. The band structure close to the Fermi level indicates anisotropy with respect to electrical conductivity, while the distribution of the electronic and vibrational states for both Mn and Ga depend on the chosen relative orientation of the Mn spins across the Ga sheets in the Mn–Ga–Mn trilayers. In addition, the elastic properties have been calculated, and from the five elastic constants,more » the Voigt bulk modulus is determined to be 157 GPa, the Voigt shear modulus 93 GPa, and the Young's modulus 233 GPa. Furthermore, Mn₂GaC is found relatively elastically isotropic, with a compression anisotropy factor of 0.97, and shear anisotropy factors of 0.9 and 1, respectively. The Poisson's ratio is 0.25. Evaluated elastic properties are compared to theoretical and experimental results for M₂AC phases where M = Ti, V, Cr, Zr, Nb, Ta, and A = Al, S, Ge, In, Sn.« less

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.

Structures and spectroscopic properties of nonperipherally and peripherally substituted metal-free phthalocyanines: a substitution effect study based on density functional theory calculations.

PubMed

Zhong, Aimin; Zhang, Yuexing; Bian, Yongzhong

2010-11-01

The molecular structures, molecular orbitals, atomic charges, electronic absorption spectra, and infrared (IR) and Raman spectra of a series of substituted metal-free phthalocyanine compounds with four (1, 3, 5, 7) or eight (2, 4, 6, 8) methoxyl (1, 2, 5, 6) or methylthio groups (3, 4, 7, 8) on the nonperipheral (1-4) or peripheral positions (5-8) of the phthalocyanine ring are studied by density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations. The calculated structural parameters and simulated electronic absorption and IR spectra are compared with the X-ray crystallography structures and the experimentally observed electronic absorption and IR spectra of the similar molecules, and good agreement between the calculated and experimental results is found. The substitution of the methoxyl or methylthio groups at the nonperipheral positions of the phthalocyanine ring has obvious effects on the molecular structure and spectroscopic properties of the metal-free phthalocyanine. Nonperipheral substitution has a more significant influence than peripheral substitution. The substitution effect increases with an increase in the number of substituents. The methylthio group shows more significant influence than the methoxyl group, despite the stronger electron-donating property of the methoxyl group than the methylthio group. The octa-methylthio-substituted metal-free phthalocyanine compounds have nonplanar structures whose low-lying occupied molecular orbitals and electronic absorption spectra are significantly changed by the substituents. The present systematical study will be helpful for understanding the relationship between structures and properties in phthalocyanine compounds and designing phthalocyanines with typical properties. Copyright © 2010 Elsevier Inc. All rights reserved.

Correlation of Coronal Plasma Properties and Solar Magnetic Field in a Decaying Active Region

NASA Technical Reports Server (NTRS)

Ko, Yuan-Kuen; Young, Peter R.; Muglach, Karin; Warren, Harry P.; Ugarte-Urra, Ignacio

2016-01-01

We present the analysis of a decaying active region observed by the EUV Imaging Spectrometer on Hinode during 2009 December 7-11. We investigated the temporal evolution of its structure exhibited by plasma at temperatures from 300,000 to 2.8 million degrees, and derived the electron density, differential emission measure, effective electron temperature, and elemental abundance ratios of Si/S and Fe/S (as a measure of the First Ionization Potential (FIP) Effect). We compared these coronal properties to the temporal evolution of the photospheric magnetic field strength obtained from the Solar and Heliospheric Observatory Michelson Doppler Imager magnetograms. We find that, while these coronal properties all decreased with time during this decay phase, the largest change was at plasma above 1.5 million degrees. The photospheric magnetic field strength also decreased with time but mainly for field strengths lower than about 70 Gauss. The effective electron temperature and the FIP bias seem to reach a basal state (at 1.5 x 10(exp 6) K and 1.5, respectively) into the quiet Sun when the mean photospheric magnetic field (excluding all areas <10 G) weakened to below 35 G, while the electron density continued to decrease with the weakening field. These physical properties are all positively correlated with each other and the correlation is the strongest in the high-temperature plasma. Such correlation properties should be considered in the quest for our understanding of how the corona is heated. The variations in the elemental abundance should especially be considered together with the electron temperature and density.

Improving the Mechanical Properties of the Fusion Zone in Electron-Beam Welded Ti-5Al-5Mo-5V-3Cr Alloys

NASA Astrophysics Data System (ADS)

Marvel, Christopher J.; Sabol, Joseph C.; Pasang, Timotius; Watanabe, Masashi; Misiolek, Wojciech Z.

2017-04-01

It is well-known that ω-phase precipitates embrittle Ti-5553 alloys and that ω-phase embrittlement can be overcome with appropriate heat treatments. However, the microstructural evolution of electron-beam welded Ti-5553 is not as understood as compared to the cast or wrought material. This study compared the microstructures of as-welded and post-weld heat-treated specimens by scanning and transmission electron microscopy, and similarly compared the localized mechanical behavior of the fusion zones with microhardness testing and digital image correlation coupled tensile testing. The primary observations were that the embrittling ω-phase precipitates formed upon cooling, and could not be fully solutionized in a single-step treatment of 1077 K (804 °C) for 1 hour. It was also discovered that nanoscale α-phase precipitates nucleated after the single-step treatment, although they were small in number and sparsely distributed. However, a two-step heat treatment of 1077 K (804 °C) for 1 hour and 873 K (600 °C) for 4 hours completely solutionized the ω-phase and produced a dense network of 2- μm-wide α-phase plates, which significantly improved the mechanical properties. Overall, this study has shown that post-weld heat treatments improve the strength and ductility of electron-beam welded Ti-5553 alloys by controlling ω- and α-phase evolution.

Synthesis, characterization, and nonlinear optical properties of graphene oxide functionalized with tetra-amino porphyrin

NASA Astrophysics Data System (ADS)

Yamuna, R.; Ramakrishnan, S.; Dhara, Keerthy; Devi, R.; Kothurkar, Nikhil K.; Kirubha, E.; Palanisamy, P. K.

2013-01-01

The synthesis of a porphyrin-graphene oxide hybrid (GO-TAP) was carried out by covalently functionalizing graphene oxide (GO) with 5,10,15,20 mesotetra (4-aminophenyl) porphyrin (TAP) through an amide linkage. The GO-TAP hybrid has been characterized by Fourier transform infrared spectroscopy, X-ray photoelectron spectroscopy, and UV-visible spectroscopy. The peak intensity of the Soret band of the material was suppressed compared to neat TAP. This indicates a strong interaction between the electronic energy level of TAP and GO in the GO-TAP hybrid. The functionalization of GO with TAP significantly improved its solubility and dispersion stability in organic solvents. Scanning electron micrographs reveal that the hybrid was found to be similar to the unmodified GO but slightly more wrinkled. Transmission electron micrographs also demonstrate that GO sheet in the hybrid is more wrinkled with some dark spot due to functionalization. Atomic force microscopy results also reveal that the TAP functionalization increases the thickness of GO sheet to 2.0-3.0 nm from 1.2 to 1.8 nm. We observed improved nonlinear optical and optical limiting properties for the hybrid compared to both graphene oxide and porphyrin. GO-TAP shows fluorescence quenching compared with porphyrin, indicating excellent electron and/or energy transfer to GO from TAP. Thermogravimetric analysis confirms that the GO-TAP hybrid has outstanding thermal stability.

Electronic structure and normal vibrations of the 1-ethyl-3-methylimidazolium ethyl sulfate ion pair.

PubMed

Dhumal, Nilesh R; Kim, Hyung J; Kiefer, Johannes

2011-04-21

Electronic and structural properties of the ion pair 1-ethyl-3-methylimidazolium ethyl sulfate are studied using density functional methods. Three locally stable conformers of the ion pair complex are considered to analyze molecular interactions between its cation and anion. Manifestations of these interactions in the vibrational spectra are discussed and compared with experimental IR and Raman spectroscopy data. NBO analysis and difference electron density coupled with molecular electron density topography are used to interpret the frequency shifts of the normal vibrations of the ion pair, compared to the free anion and cation. Excitation energies of low-lying singlet excited states of the conformers are also studied. The density functional theory results are found to be in a reasonable agreement with experimental UV/vis absorption spectra.

Study of structural, electronic and optical properties of tungsten doped bismuth oxychloride by DFT calculations.

PubMed

Yang, Wenjuan; Wen, Yanwei; Chen, Rong; Zeng, Dawen; Shan, Bin

2014-10-21

First-principle calculations have been carried out to investigate structural stabilities, electronic structures and optical properties of tungsten doped bismuth oxychloride (BiOCl). The structures of substitutional and interstitial tungsten, and in the form of WO6-ligand-doped BiOCl are examined. The substitutional and interstitial tungsten doping leads to discrete midgap states within the forbidden band gap, which has an adverse effect on the photocatalytic properties. On the other hand, the WO6-ligand-doped BiOCl structure induces a continuum of hybridized states in the forbidden gap, which favors transport of electrons and holes and could result in enhancement of visible light activity. In addition, the band gap of WO6-BiOCl decreases by 0.25 eV with valence band maximum (VBM) shifting upwards compared to that of pure BiOCl. By calculating optical absorption spectra of pure BiOCl and WO6-ligand-doped BiOCl structure, it is found that the absorption peak of the WO6-ligand-doped BiOCl structure has a red shift towards visible light compared with that of pure BiOCl, which agrees well with experimental observations. These results reveal the tungsten doped BiOCl system as a promising material in photocatalytic decomposition of organics and water splitting under sunlight irradiation.

Photocatalytic and antibacterial properties of Au-TiO2 nanocomposite on monolayer graphene: From experiment to theory

NASA Astrophysics Data System (ADS)

He, Wangxiao; Huang, Hongen; Yan, Jin; Zhu, Jian

2013-11-01

The formation of the Au-TiO2 nanocomposite on monolayer Graphene (GTA) by sequentially depositing titanium dioxide particles and gold nanoparticles on graphene sheet was synthesized and analyzed in our work. The structural, morphological, and physicochemical properties of samples were thoroughly investigated by UV-Vis spectrophotometer, Raman spectroscopy, Fourier transform infrared spectroscopy, atomic force microscopy, scanning electron microscope, and transmission electron microscope. Photocatalytic performance of GTA, graphene (GR), TiO2, and TiO2 -graphene nanocomposite (GT) were comparatively studied for degradation of methyl orange, and it was found that GTA had highest performance among all samples. More importantly, antibacterial performance of this novel composite against Gram-positive bacteria, Gram-negative bacteria, and fungus was predominant compared to GR, TiO2, and GT. And the result of biomolecules oxidation tests suggested that antimicrobial actions were contributed by oxidation stress on both membrane and antioxidant systems. Besides, the rate of two decisive processes during photocatalytic reaction, the rate of the charge transfer (kCT) and the rate of the electron-hole recombination (kR) have been studied by Perturbation theory, Radiation theory, and Schottky barrier theory. Calculation and derivation results show that GTA possesses superior charge separation and transfer rate, which gives an explanation for the excellent oxidation properties of GTA.

Electrostatic modulation of the electronic properties of Dirac semimetal Na3Bi thin films

NASA Astrophysics Data System (ADS)

Hellerstedt, Jack; Yudhistira, Indra; Edmonds, Mark T.; Liu, Chang; Collins, James; Adam, Shaffique; Fuhrer, Michael S.

2017-10-01

Large-area thin films of topological Dirac semimetal Na3Bi are grown on amorphous SiO2:Si substrates to realize a field-effect transistor with the doped Si acting as a back gate. As-grown films show charge carrier mobilities exceeding 7 000 cm2/V s and carrier densities below 3 ×1018cm-3 , comparable to the best thin-film Na3Bi . An ambipolar field effect and minimum conductivity are observed, characteristic of Dirac electronic systems. The results are quantitatively understood within a model of disorder-induced charge inhomogeneity in topological Dirac semimetals. The hole mobility is significantly larger than the electron mobility in Na3Bi which we ascribe to the inverted band structure. When present, these holes dominate the transport properties.

An InN/InGaN Quantum Dot Electrochemical Biosensor for Clinical Diagnosis

PubMed Central

Alvi, Naveed ul Hassan; Gómez, Victor J.; Rodriguez, Paul E.D. Soto; Kumar, Praveen; Zaman, Saima; Willander, Magnus; Nötzel, Richard

2013-01-01

Low-dimensional InN/InGaN quantum dots (QDs) are demonstrated for realizing highly sensitive and efficient potentiometric biosensors owing to their unique electronic properties. The InN QDs are biochemically functionalized. The fabricated biosensor exhibits high sensitivity of 97 mV/decade with fast output response within two seconds for the detection of cholesterol in the logarithmic concentration range of 1 × 10−6 M to 1 × 10−3 M. The selectivity and reusability of the biosensor are excellent and it shows negligible response to common interferents such as uric acid and ascorbic acid. We also compare the biosensing properties of the InN QDs with those of an InN thin film having the same surface properties, i.e., high density of surface donor states, but different morphology and electronic properties. The sensitivity of the InN QDs-based biosensor is twice that of the InN thin film-based biosensor, the EMF is three times larger, and the response time is five times shorter. A bare InGaN layer does not produce a stable response. Hence, the superior biosensing properties of the InN QDs are governed by their unique surface properties together with the zero-dimensional electronic properties. Altogether, the InN QDs-based biosensor reveals great potential for clinical diagnosis applications. PMID:24132228

FAST TRACK COMMUNICATION A DFT + DMFT approach for nanosystems

NASA Astrophysics Data System (ADS)

Turkowski, Volodymyr; Kabir, Alamgir; Nayyar, Neha; Rahman, Talat S.

2010-11-01

We propose a combined density-functional-theory-dynamical-mean-field-theory (DFT + DMFT) approach for reliable inclusion of electron-electron correlation effects in nanosystems. Compared with the widely used DFT + U approach, this method has several advantages, the most important of which is that it takes into account dynamical correlation effects. The formalism is illustrated through different calculations of the magnetic properties of a set of small iron clusters (number of atoms 2 <= N <= 5). It is shown that the inclusion of dynamical effects leads to a reduction in the cluster magnetization (as compared to results from DFT + U) and that, even for such small clusters, the magnetization values agree well with experimental estimations. These results justify confidence in the ability of the method to accurately describe the magnetic properties of clusters of interest to nanoscience.

Prediction of electronic and optical properties of ZnAl2Te4 defect chalcopyrite semiconductor: an ab-initio study

NASA Astrophysics Data System (ADS)

Mayengbam, Rishikanta; Tripathy, S. K.; Pandey, B. P.

2018-03-01

In this paper, we have investigated the structural, electronic and optical properties of ZnAl2Te4 defect chalcopyrite semiconductor using generalized gradient approximation (GGA) within density functional theory (DFT). We have calculated the optimized lattice constants (a and c) and compared with the available experimental values. The optimized lattice constants have been used to calculate the energy band gap and found to be 1.57 eV. The partial density of states and total density of states have been discussed in detail. The frequency dependent dielectric constant and refractive index have been calculated and plotted in the energy range 0-13 eV. All the above parameters have been compared with the available experimental and theoretical values and found good agreement between them.

Prompt increase of ultrashort laser pulse transmission through thin silver films

NASA Astrophysics Data System (ADS)

Bezhanov, S. G.; Danilov, P. A.; Klekovkin, A. V.; Kudryashov, S. I.; Rudenko, A. A.; Uryupin, S. A.

2018-03-01

We study experimentally and numerically the increase in ultrashort laser pulse transmissivity through thin silver films caused by the heating of electrons. Low to moderate energy femtosecond laser pulse transmission measurements through 40-125 nm thickness silver films were carried out. We compare the experimental data with the values of transmitted fraction of energy obtained by solving the equations for the field together with the two-temperature model. The measured values were fitted with sufficient accuracy by varying the electron-electron collision frequency whose exact values are usually poorly known. Since transmissivity experiences more pronounced changes with the increase in temperature compared to reflectivity, we suggest this technique for studying the properties of nonequilibrium metals.

Theory of electron-phonon-dislon interacting system—toward a quantized theory of dislocations

NASA Astrophysics Data System (ADS)

Li, Mingda; Tsurimaki, Yoichiro; Meng, Qingping; Andrejevic, Nina; Zhu, Yimei; Mahan, Gerald D.; Chen, Gang

2018-02-01

We provide a comprehensive theoretical framework to study how crystal dislocations influence the functional properties of materials, based on the idea of a quantized dislocation, namely a ‘dislon’. In contrast to previous work on dislons which focused on exotic phenomenology, here we focus on their theoretical structure and computational power. We first provide a pedagogical introduction that explains the necessity and benefits of taking the dislon approach and why the dislon Hamiltonian takes its current form. Then, we study the electron-dislocation and phonon-dislocation scattering problems using the dislon formalism. Both the effective electron and phonon theories are derived, from which the role of dislocations on electronic and phononic transport properties is computed. Compared with traditional dislocation scattering studies, which are intrinsically single-particle, low-order perturbation and classical quenched defect in nature, the dislon theory not only allows easy incorporation of quantum many-body effects such as electron correlation, electron-phonon interaction, and higher-order scattering events, but also allows proper consideration of the dislocation’s long-range strain field and dynamic aspects on equal footing for arbitrary types of straight-line dislocations. This means that instead of developing individual models for specific dislocation scattering problems, the dislon theory allows for the calculation of electronic structure and electrical transport, thermal transport, optical and superconducting properties, etc, under one unified theory. Furthermore, the dislon theory has another advantage over empirical models in that it requires no fitting parameters. The dislon theory could serve as a major computational tool to understand the role of dislocations on multiple materials’ functional properties at an unprecedented level of clarity, and may have wide applications in dislocated energy materials.

Enabling direct silicene integration in electronics: First principles study of silicene on NiSi 2(111)

DOE PAGES

Cheng, Jian -Yih; Chan, Maria K. Y.; Lilley, Carmen M.

2016-09-26

Silicene on metal silicides poses promise for direct integration of silicene into electronic devices. The details of the metal silicide-silicene interface, however, may have significant effects on the electronic properties. In this work, the electronic properties of silicene on NiSi 2(111) and hydrogenated NiSi 2(111) (H:NiSi 2) substrates, as well as hydrogenated silicene (H:silicene) on a NiSi 2(111) substrate, were simulated using first principles methods. The preferred Si surface termination of NiSi 2 was determined through surface energy calculations, and the band structure and density of states (DOS) were calculated for the two-dimensional silicene and H:silicene layers. Hydrogenating NiSi 2more » lowered the binding energy between silicene and the substrate and resulting in partial decoupling of the electronic properties. Relaxed silicene on H:NiSi 2 showed a small band gap opening of 0.14 eV. Silicene on H:NiSi 2 also had a calculated electron effective mass of 0.08m 0 and Fermi velocity of 0.39×10 6 m/s, which are similar to the values for freestanding silicene. H:silicene on NiSi 2 retained its band structure and DOS compared to freestanding H:silicene. The band gap of H:silciene on NiSi 2 was 1.97 eV and is similar to freestanding H:silicene band gap of 2 eV. As a result, this research showed that hydrogenation may be a viable method for decoupling a silicene layer from a NiSi 2(111) substrate to tune its electronic properties.« less

Polaronic transport in Ag-based quaternary chalcogenides

NASA Astrophysics Data System (ADS)

Wei, Kaya; Khabibullin, Artem R.; Stedman, Troy; Woods, Lilia M.; Nolas, George S.

2017-09-01

Low temperature resistivity measurements on dense polycrystalline quaternary chalcogenides Ag2+xZn1-xSnSe4, with x = 0, 0.1, and 0.3, indicate polaronic type transport which we analyze employing a two-component Holstein model based on itinerant and localized polaron contributions. Electronic structure property calculations via density functional theory simulations on Ag2ZnSnSe4 for both energetically similar kesterite and stannite structure types were also performed in order to compare our results to those of the compositionally similar but well known Cu2ZnSnSe4. This theoretical comparison is crucial in understanding the bonding that results in polaronic type transport for Ag2ZnSnSe4, as well as the structural and electronic properties of both crystal structure types. In addition to possessing this unique electronic transport, the thermal conductivity of Ag2ZnSnSe4 is low and decreases with increasing silver content. This work reveals unique structure-property relationships in materials that continue to be of interest for thermoelectric and photovoltaic applications.

Spectroscopic comparison of effects of electron radiation on mechanical properties of two polyimides

NASA Technical Reports Server (NTRS)

Long, Edward R., Jr.; Long, Sheila Ann T.

1987-01-01

The differences in the radiation durabilities of two polyimide materials, Du Pont Kapton and General Electric Ultem, are compared. An explanation of the basic mechanisms which occur during exposure to electron radiation from analyses of infrared (IR) and electron paramagnetic resonance (EPR) spectroscopic data for each material is provided. The molecular model for Kapton was, in part, established from earlier modeling for Ultem (pp. 1293-1298 of IEEE Transactions on Nuclear Science, December 1984). Techniques for understanding the durability of one complex polymer based on the understanding of a different and equally complex polymer are demonstrated. The spectroscopic data showed that the primary radiation-generated change in the tensile properties of Ultem (a large reduction in tensile elongation) was due to crosslinking, which followed the capture by phenyl radicals of hydrogen atoms removed from gem-dimethyl groups. In contrast, the tensile properties of Kapton remained unchanged because radical-radical recombination, a self-mending process, took place.

Valence-band electronic structure evolution of graphene oxide upon thermal annealing for optoelectronics

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

Yamaguchi, Hisato; Ogawa, Shuichi; Watanabe, Daiki

We report valence band electronic structure evolution of graphene oxide (GO) upon its thermal reduction. Degree of oxygen functionalization was controlled by annealing temperatures, and an electronic structure evolution was monitored using real-time ultraviolet photoelectron spectroscopy. We observed a drastic increase in density of states around the Fermi level upon thermal annealing at ~600 °C. The result indicates that while there is an apparent band gap for GO prior to a thermal reduction, the gap closes after an annealing around that temperature. This trend of band gap closure was correlated with electrical, chemical, and structural properties to determine a setmore » of GO material properties that is optimal for optoelectronics. The results revealed that annealing at a temperature of ~500 °C leads to the desired properties, demonstrated by a uniform and an order of magnitude enhanced photocurrent map of an individual GO sheet compared to as-synthesized counterpart.« less

Valence-band electronic structure evolution of graphene oxide upon thermal annealing for optoelectronics

DOE PAGES

Yamaguchi, Hisato; Ogawa, Shuichi; Watanabe, Daiki; ...

2016-09-01

We report valence band electronic structure evolution of graphene oxide (GO) upon its thermal reduction. Degree of oxygen functionalization was controlled by annealing temperatures, and an electronic structure evolution was monitored using real-time ultraviolet photoelectron spectroscopy. We observed a drastic increase in density of states around the Fermi level upon thermal annealing at ~600 °C. The result indicates that while there is an apparent band gap for GO prior to a thermal reduction, the gap closes after an annealing around that temperature. This trend of band gap closure was correlated with electrical, chemical, and structural properties to determine a setmore » of GO material properties that is optimal for optoelectronics. The results revealed that annealing at a temperature of ~500 °C leads to the desired properties, demonstrated by a uniform and an order of magnitude enhanced photocurrent map of an individual GO sheet compared to as-synthesized counterpart.« less

First-principles study on the electronic, optical and thermodynamic properties of ABO 3 (A = La,Sr, B = Fe,Co) perovskites

DOE PAGES

Jia, Ting; Zeng, Zhi; Lin, H. Q.; ...

2017-08-08

The electronic, optical and thermodynamic properties of ABO 3 (A = La,Sr, B = Fe,Co) perovskites are investigated using first-principles calculations. The obtained results indicate that SrCoO 3 and SrFeO 3 are metals, while LaCoO 3 and LaFeO 3 are insulators and all of them exhibit strong hybridization of the Fe/Co-3d and O-2p orbitals. By correlating the energy band structures with the peaks of the imaginary part of the dielectric function, we obtained the origin of each electron excitation to provide information about the active bands for the corresponding optical transitions observed in the experiment. Moreover, the Debye temperatures θmore » D obtained from the phonon frequencies are comparable to the available data. In conclusion, the thermodynamic properties of the Helmholtz free energy F, entropy S, and constant-volume heat capacity C v are investigated based on the phonon spectra.« less

Hydrogenation-controlled phase transition on two-dimensional transition metal dichalcogenides and their unique physical and catalytic properties.

PubMed

Qu, Yuanju; Pan, Hui; Kwok, Chi Tat

2016-09-30

Two-dimensional (2D) transition metal dichalcogenides (TMDs) have been widely used from nanodevices to energy harvesting/storage because of their tunable physical and chemical properties. In this work, we systematically investigate the effects of hydrogenation on the structural, electronic, magnetic, and catalytic properties of 33 TMDs based on first-principles calculations. We find that the stable phases of TMD monolayers can transit from 1T to 2H phase or vice versa upon the hydrogenation. We show that the hydrogenation can switch their magnetic and electronic states accompanying with the phase transition. The hydrogenation can tune the magnetic states of TMDs among non-, ferro, para-, and antiferro-magnetism and their electronic states among semiconductor, metal, and half-metal. We further show that, out of 33 TMD monolayers, 2H-TiS 2 has impressive catalytic ability comparable to Pt in hydrogen evolution reaction in a wide range of hydrogen coverages. Our findings would shed the light on the multi-functional applications of TMDs.

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.

Effect of fat types on the structural and textural properties of dough and semi-sweet biscuit.

PubMed

Mamat, Hasmadi; Hill, Sandra E

2014-09-01

Fat is an important ingredient in baking products and it plays many roles in providing desirable textural properties of baking products, particularly biscuit. In this study, the effect of fat types on dough rheological properties and quality of semi-sweet biscuit (rich tea type) were investigated using various techniques. Texture profile and extensibility analysis were used to study the dough rheology, while three-point bend test and scanning electron microscopy were used to analyse the textural characteristics of final product. TPA results showed that the type of fat significantly influenced dough textural properties. Biscuit produced with higher solid fat oil showed higher breaking force but this was not significantly different when evaluated by sensory panel. Scanning electron microscopy showed that biscuit produced with palm mid-fraction had an open internal microstructure and heterogeneous air cells as compared to other samples.

Thermodynamic properties of rhodium at high temperature and pressure by using mean field potential approach

NASA Astrophysics Data System (ADS)

Kumar, Priyank; Bhatt, Nisarg K.; Vyas, Pulastya R.; Gohel, Vinod B.

2016-10-01

The thermophysical properties of rhodium are studied up to melting temperature by incorporating anharmonic effects due to lattice ions and thermally excited electrons. In order to account anharmonic effects due to lattice vibrations, we have employed mean field potential (MFP) approach and for thermally excited electrons Mermin functional. The local form of the pseudopotential with only one effective adjustable parameter rc is used to construct MFP and hence vibrational free energy due to ions - Fion. We have studied equation of state at 300 K and further, to access the applicability of present conjunction scheme, we have also estimated shock-Hugoniot and temperature along principle Hugoniot. We have carried out the study of temperature variation of several thermophysical properties like thermal expansion (βP), enthalpy (EH), specific heats at constant pressure and volume (CP and CV), specific heats due to lattice ions and thermally excited electrons ( and , isothermal and adiabatic bulk moduli (BT and Bs) and thermodynamic Gruneisen parameter (γth) in order to examine the inclusion of anharmonic effects in the present study. The computed results are compared with available experimental results measured by using different methods and previously obtained theoretical results using different theoretical philosophy. Our computed results are in good agreement with experimental findings and for some physical quantities better or comparable with other theoretical results. We conclude that local form of the pseudopotential used accounts s-p-d hybridization properly and found to be transferable at extreme environment without changing the values of the parameter. Thus, even the behavior of transition metals having complexity in electronic structure can be well understood with local pseudopotential without any modification in the potential at extreme environment. Looking to the success of present scheme (MFP + pseudopotential) we would like to extend it further for the study of liquid state properties as well as thermophysical properties of d and f block metals.

Tracking the ultrafast XUV optical properties of x-ray free-electron-laser heated matter with high-order harmonics

NASA Astrophysics Data System (ADS)

Williams, Gareth O.; Künzel, S.; Daboussi, S.; Iwan, B.; Gonzalez, A. I.; Boutu, W.; Hilbert, V.; Zastrau, U.; Lee, H. J.; Nagler, B.; Granados, E.; Galtier, E.; Heimann, P.; Barbrel, B.; Dovillaire, G.; Lee, R. W.; Dunn, J.; Recoules, V.; Blancard, C.; Renaudin, P.; de la Varga, A. G.; Velarde, P.; Audebert, P.; Merdji, H.; Zeitoun, Ph.; Fajardo, M.

2018-02-01

We present measurements of photon absorption by free electrons as a solid is transformed to plasma. A femtosecond x-ray free-electron laser is used to heat a solid, which separates the electron and ion heating time scales. The changes in absorption are measured with an independent probe pulse created through high-order-harmonic generation. We find an increase in electron temperature to have a relatively small impact on absorption, contrary to several predictions, whereas ion heating increases absorption. We compare the data to current theoretical and numerical approaches and find that a smoother electronic structure yields a better fit to the data, suggestive of a temperature-dependent electronic structure in warm dense matter.

Electrical transport across grain boundaries in graphene monolayers on SiC(0 0 0 \\bar{1} )

NASA Astrophysics Data System (ADS)

Zhou, Xiaodong; Ji, Shuai-Hua; Chockalingam, S. P.; Hannon, J. B.; Tromp, R. M.; Heinz, T. F.; Pasupathy, A. N.; Ross, F. M.

2018-07-01

We measure the role of structural defects, including grain boundaries and step edges, in determining the electrical transport characteristics of polycrystalline graphene monolayers synthesized on C-face SiC(0 0 0 ) by thermal decomposition. A combination of multi-probe scanning tunneling microscopy/potentiometry and low-energy electron microscopy allows the transport properties of individual grain boundaries to be correlated with their misorientation and atomic-level structure, without any device fabrication. We find that different types of grain boundary show dramatically different transport properties, and that boundaries can change structure and resistivity along their length. Boundary regions made up of dislocation superlattices separated by continuous graphene exhibit relatively low resistivity which is comparable to the resistivity of the graphene sheet itself. Other grain boundaries display trench structures with a resistivity 1–2 orders of magnitude greater and sufficient to dominate transport through the polycrystalline sheet. We also measure the transport properties of step edges and monolayer-bilayer boundaries on C-face graphene and compare them to Si-face graphene. Such measurements offer a guideline for optimizing graphene growth on SiC to improve its electronic properties.

The plasma properties and electron emission characteristics of near-zero differential resistance of hollow cathode-based plasma contactors with a discharge chamber

NASA Astrophysics Data System (ADS)

Xie, Kan; Farnell, Casey C.; Williams, John D.

2014-08-01

The formation of electron emission-bias voltage (I-V) characteristics of near-zero differential resistance in the cathodic plasma contactor for bare electrodynamic tether applications, based on a hollow cathode embedded in a ring-cusp ionization stage, is studied. The existence of such an I-V regime is important to achieve low impedance performance without being affected by the space plasma properties for a cathodic plasma contactor. Experimental data on the plasma structure and properties downstream from the ionization stage are presented as functions of the xenon flow rate and the electron emission current. The electrons were emitted from the cathode to the cylindrical vacuum chamber wall (r = 0.9 m) under ≈10-5 Torr of vacuum pressure. The ring-cusp configuration selected for the plasma contactor created a 125-Gauss axial field near the cathode orifice, along with a large-volume 50-Gauss magnitude pocket in the stage. A baseline ion energy cost of ≈300 eV/ion was measured in the ionization stage when no electrons were emitted to the vacuum chamber wall. In addition, the anode fall growth limited the maximum propellant unitization to below ≈75% in the discharge loss curves for this ion stage. Detailed measurements on the plasma properties were carried out for the no-electron emission and 3 A emission conditions. The experimental data are compared with 1-D models, and the effectiveness of the model is discussed. The four key issues that played important roles in the process of building the near-zero different resistance I-V regime are: a significant amount of ionization by the emission electrons, a decrease in the number of reflected electrons in the plume, the electron-temperature increment, and low initial ion energy at the source outlet.

Effect of Interfacial characteristics of metal clad polymeric substrates on electrical high frequency interconnection performance

NASA Technical Reports Server (NTRS)

Bhasin, K. B.; Romanofsky, R. R.; Ponchak, G. E.; Liu, D. C.

1984-01-01

Etched metallic conductor lines on metal clad polymeric substrates are used for electronic component interconnections. Significant signal losses are observed for microstrip conductor lines used for interconnecting high frequency devices. At these frequencies, the electronic signal travels closer to the metal-polymer interface due to the skin effect. Copper-teflon interfaces were characterized by scanning electron microscopy (SEM) and Auger electron spectroscopy (AES) to determine the interfacial properties. Data relating roughness of the copper film to signal losses was compared to theory. Films used to enhance adhesion are found, to contribute to these losses.

Evaluation of the optical switching characteristics of erbium-doped fibres for the development of a fibre Bragg grating sensor interrogator

NASA Astrophysics Data System (ADS)

Rigas, Evangelos; Correia, R.; Stathopoulos, N. A.; Savaidis, S. P.; James, S. W.; Bhattacharyya, D.; Kirby, P. B.; Tatam, R. P.

2014-05-01

A polling topology that employs optical switching based on the properties of erbium-doped fibres (EDFs) is used to interrogate an array of FBGs. The properties of the EDF are investigated in its pumped and un-pumped states and the EDFs' switching properties are evaluated by comparing them with a high performance electronically controlled MEM optical switch. Potential advantages of the proposed technique are discussed.

Dressed tunneling approximation for electronic transport through molecular transistors

NASA Astrophysics Data System (ADS)

Seoane Souto, R.; Yeyati, A. Levy; Martín-Rodero, A.; Monreal, R. C.

2014-02-01

A theoretical approach for the nonequilibrium transport properties of nanoscale systems coupled to metallic electrodes with strong electron-phonon interactions is presented. It consists of a resummation of the dominant Feynman diagrams from the perturbative expansion in the coupling to the leads. We show that this scheme eliminates the main pathologies found in previous simple analytical approaches for the polaronic regime. The results for the spectral and transport properties are compared with those from several other approaches for a wide range of parameters. The method can be formulated in a simple way to obtain the full counting statistics. Results for the shot and thermal noise are presented.

Understanding the photoluminescence characteristics of Eu{sup 3+}-doped double-perovskite by electronic structure calculation

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

Ghosh, Binita; Halder, Saswata; Sinha, T. P.

2016-05-23

Europium-doped luminescent barium samarium tantalum oxide Ba{sub 2}SmTaO{sub 6} (BST) has been investigated by first-principles calculation, and the crystal structure, electronic structure, and optical properties of pure BST and Eu-doped BST have been examined and compared. Based on the calculated results, the luminescence properties and mechanism of Eu-doped BST has been discussed. In the case of Eu-doped BST, there is an impurity energy band at the Fermi level, which is formed by seven spin up energy levels of Eu and act as the luminescent centre, which is evident from the band structure calculations.

Systematic Construction and Calculation of Electronic Properties of Fullerene Series Related by Rotational Symmetry: From Fullerenes to Bicapped Nanotubes.

PubMed

Dias, Jerry Ray

2016-06-09

The results herein demonstrate that the methods of circumscribing and the facile calculation of Hückel molecular orbital (HMO) eigenvalues by mirror-plane fragmentation have a broad application in the construction of carbon cluster series and the systematic study of trends in their electronic properties. In comparing open-ended nanotubes and their isomeric elongated fullerenes (bicapped nanotubes), we show that the former are more aromatic but the latter are more conjugated and that progressive elongation increases aromaticity and conjugation in both. Recursion equations that will allow one to obtain the eigenvalues to all 5-endcapped nanotubes are given.

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.

Density-functional tight-binding investigation of the structure, stability and material properties of nickel hydroxide nanotubes

NASA Astrophysics Data System (ADS)

Jahangiri, Soran; Mosey, Nicholas J.

2018-01-01

Nickel hydroxide is a material composed of two-dimensional layers that can be rolled up to form cylindrical nanotubes belonging to a class of inorganic metal hydroxide nanotubes that are candidates for applications in catalysis, energy storage, and microelectronics. The stabilities and other properties of this class of inorganic nanotubes have not yet been investigated in detail. The present study uses self-consistent-charge density-functional tight-binding calculations to examine the stabilities, mechanical properties, and electronic properties of nickel hydroxide nanotubes along with the energetics associated with the adsorption of water by these systems. The tight-binding model was parametrized for this system based on the results of first-principles calculations. The stabilities of the nanotubes were examined by calculating strain energies and performing molecular dynamics simulations. The results indicate that single-walled nickel hydroxide nanotubes are stable at room temperature, which is consistent with experimental investigations. The nanotubes possess size-dependent mechanical properties that are similar in magnitude to those of other inorganic nanotubes. The electronic properties of the nanotubes were also found to be size-dependent and small nickel oxyhydroxide nanotubes are predicted to be semiconductors. Despite this size-dependence, both the mechanical and electronic properties were found to be almost independent of the helical structure of the nanotubes. The calculations also show that water molecules have higher adsorption energies when binding to the interior of the nickel hydroxide nanotubes when compared to adsorption in nanotubes formed from other two-dimensional materials such as graphene. The increased adsorption energy is due to the hydrophilic nature of nickel hydroxide. Due to the broad applications of nickel hydroxide, the nanotubes investigated here are also expected to be used in catalysis, electronics, and clean energy production.

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.

Lithium effect on the electronic properties of porous silicon for energy storage applications: a DFT study.

PubMed

González, I; Sosa, A N; Trejo, A; Calvino, M; Miranda, A; Cruz-Irisson, M

2018-05-23

Theoretical studies on the effect of Li on the electronic properties of porous silicon are still scarce; these studies could help us in the development of Li-ion batteries of this material which overcomes some limitations that bulk silicon has. In this work, the effect of interstitial and surface Li on the electronic properties of porous Si is studied using the first-principles density functional theory approach and the generalised gradient approximation. The pores are modeled by removing columns of atoms of an otherwise perfect Si crystal, dangling bonds of all surfaces are passivated with H atoms, and then Li is inserted on interstitial positions on the pore wall and compared with the replacement of H atoms with Li. The results show that the interstitial Li creates effects similar to n-type doping where the Fermi level is shifted towards the conduction band with band crossings of the said level thus acquiring metallic characteristics. The surface Li introduces trap-like states in the electronic band structures which increase as the number of Li atom increases with a tendency to become metallic. These results could be important for the application of porous Si nanostructures in Li-ion batteries technology.

Electron–acoustic phonon coupling in single crystal CH 3NH 3PbI 3 perovskites revealed by coherent acoustic phonons

DOE PAGES

Mante, Pierre-Adrien; Stoumpos, Constantinos C.; Kanatzidis, Mercouri G.; ...

2017-02-08

The intrinsic properties of CH 3NH 3PbI 3 are still largely unknown in spite of the great amount of attention it has received for its solar cell application. Mobility of charges is a quintessential property in this aspect; however, there is still no clear understanding of electron transport, as reported values span over three orders of magnitude. Here we develop a method to measure the electron and hole deformation potentials using coherent acoustic phonons generated by femtosecond laser pulses. Furthermore, we apply this method to characterize a CH 3NH 3PbI 3 single crystal.We measure the acoustic phonon properties and characterizemore » electron-acoustic phonon scattering. Then, using the deformation potential theory, we calculate the carrier intrinsic mobility and compare it to the reported experimental and theoretical values. These results reveal high electron and hole mobilities of 2,800 and 9,400 cm 2V -1 s -1 , respectively. Comparison with literature values of mobility demonstrates the potential role played by polarons in charge transport in CH 3NH 3PbI 3.« less

Electron–acoustic phonon coupling in single crystal CH 3NH 3PbI 3 perovskites revealed by coherent acoustic phonons

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

Mante, Pierre-Adrien; Stoumpos, Constantinos C.; Kanatzidis, Mercouri G.

The intrinsic properties of CH 3NH 3PbI 3 are still largely unknown in spite of the great amount of attention it has received for its solar cell application. Mobility of charges is a quintessential property in this aspect; however, there is still no clear understanding of electron transport, as reported values span over three orders of magnitude. Here we develop a method to measure the electron and hole deformation potentials using coherent acoustic phonons generated by femtosecond laser pulses. Furthermore, we apply this method to characterize a CH 3NH 3PbI 3 single crystal.We measure the acoustic phonon properties and characterizemore » electron-acoustic phonon scattering. Then, using the deformation potential theory, we calculate the carrier intrinsic mobility and compare it to the reported experimental and theoretical values. These results reveal high electron and hole mobilities of 2,800 and 9,400 cm 2V -1 s -1 , respectively. Comparison with literature values of mobility demonstrates the potential role played by polarons in charge transport in CH 3NH 3PbI 3.« less

Structural, electronic and magnetic properties of Ti n Mo ( n = 1 - 7) clusters

NASA Astrophysics Data System (ADS)

Zhang, Ge; Zhai, Zhongyuan; Sheng, Yong

2017-04-01

The ground state structures of TinMo and Tin+1 (n = 1 - 7) clusters and their structural, electronic and magnetic properties are investigated with the density functional method at B3LYP/LanL2DZ level. One Mo atom substituted Tin+1 structure is the dominant growth pattern, and the TinMo clusters exhibit enhanced structural stabilities according to the averaged binding energies. The electronic properties are also discussed by investigating chemical hardness and HOMO-LUMO energy gap. The results reveal that Ti3Mo and Ti5Mo keep higher chemical stabilities when compared with the other clusters. For all the studied clusters, the Mo atoms always get electrons from Ti atoms and present negative charges. Moreover, the doping of Mo in the bare titanium clusters can alter the magnetic moments of them. Ti3Mo and Ti5Mo show relatively large total magnetic moments, which may be related to the presence of exchange splitting behavior in their densities of states. Supplementary material in the form of one pdf file available from the Journal web page at http://https://doi.org/10.1140/epjd/e2017-70589-8

The correlation between acoustic and magnetic properties in the long working metal boiler drum with the parameters of the electron microscope

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

Ababkov, Nikolai, E-mail: n.ababkov@rambler.ru; Smirnov, Alexander, E-mail: galvas.kem@gmail.com

The present paper presents comparative analysis of measurement results of acoustic and magnetic properties in long working metal of boiler drums and the results obtained by methods of electronic microscopy. The structure of the metal sample from the fracture zone to the base metal (metal working sample long) and the center of the base metal before welding (weld metal sample) was investigated by electron microscopy. Studies performed by spectral acoustic, magnetic noise and electron microscopic methods were conducted on the same plots and the same samples of long working and weld metal of high-pressure boiler drums. The analysis of researchmore » results showed high sensitivity of spectral-acoustic and magnetic-noise methods to definition changes of microstructure parameters. Practical application of spectral-acoustic and magnetic noise NDT method is possible for the detection of irregularities and changes in structural and phase state of the long working and weld metal of boiler drums, made of a special molybdenum steel (such as 20M). The above technique can be used to evaluate the structure and physical-mechanical properties of the long working metal of boiler drums in the energy sector.« less

First principles investigations of vinazene molecule and molecular crystal: a prospective candidate for organic photovoltaic applications.

PubMed

Mohamad, Mazmira; Ahmed, Rashid; Shaari, Amirudin; Goumri-Said, Souraya

2015-02-01

Escalating demand for sustainable energy resources, because of the rapid exhaustion of conventional energy resources as well as to maintain the environmental level of carbon dioxide (CO2) to avoid its adverse effect on the climate, has led to the exploitation of photovoltaic technology manifold more than ever. In this regard organic materials have attracted great attention on account of demonstrating their potential to harvest solar energy at an affordable rate for photovoltaic technology. 2-vinyl-4,5-dicyanoimidazole (vinazene) is considered as a suitable material over the fullerenes for photovoltaic applications because of its particular chemical and physical nature. In the present study, DFT approaches are employed to provide an exposition of optoelectronic properties of vinazene molecule and molecular crystal. To gain insight into its properties, different forms of exchange correlation energy functional/potential such as LDA, GGA, BLYP, and BL3YP are used. Calculated electronic structure of vinazene molecule has been displayed via HOMO-LUMO isosurfaces, whereas electronic structure of the vinazene molecular crystal, via electronic band structure, is presented. The calculated electronic and optical properties were analyzed and compared as well. Our results endorse vinazene as a suitable material for organic photovoltaic applications.

Corrigendum to 'On the influence of microstructure on the fracture behaviour of hot extruded ferritic ODS steels' [J. Nucl. Mater. 497 (2017) 60-75

NASA Astrophysics Data System (ADS)

Das, A.; Viehrig, H. W.; Altstadt, E.; Heintze, C.; Hoffmann, J.

2018-02-01

ODS steels are known to show inferior fracture properties as compared to ferritic martensitic non-ODS steels. Hot extruded 13Cr ODS steel however, showed excellent fracture toughness at a temperature range from room temperature to 400 °C. In this work, the factors which resulted in superior and anisotropic fracture behaviour were investigated by comparing different orientations of two hot extruded materials using scanning electron, electron backscatter and transmission electron microscopy. Fracture behaviour of the two materials was compared using unloading compliance fracture toughness tests. Anisotropic fracture toughness was predominantly influenced by grain morphology. Superior fracture toughness in 13Cr ODS-KIT was predominantly influenced by factors such as smaller void inducing particle size and higher sub-micron particle-matrix interfacial strength.

Thermophysical properties of liquid UO2, ZrO2 and corium by molecular dynamics and predictive models

NASA Astrophysics Data System (ADS)

Kim, Woong Kee; Shim, Ji Hoon; Kaviany, Massoud

2017-08-01

Predicting the fate of accident-melted nuclear fuel-cladding requires the understanding of the thermophysical properties which are lacking or have large scatter due to high-temperature experimental challenges. Using equilibrium classical molecular dynamics (MD), we predict the properties of melted UO2 and ZrO2 and compare them with the available experimental data and the predictive models. The existing interatomic potential models have been developed mainly for the polymorphic solid phases of these oxides, so they cannot be used to predict all the properties accurately. We compare and decipher the distinctions of those MD predictions using the specific property-related autocorrelation decays. The predicted properties are density, specific heat, heat of fusion, compressibility, viscosity, surface tension, and the molecular and electronic thermal conductivities. After the comparisons, we provide readily usable temperature-dependent correlations (including UO2-ZrO2 compounds, i.e. corium melt).

Interface and facet control during Czochralski growth of (111) InSb crystals for cost reduction and yield improvement of IR focal plane array substrates

NASA Astrophysics Data System (ADS)

Gray, Nathan W.; Perez-Rubio, Victor; Bolke, Joseph G.; Alexander, W. B.

2014-10-01

Focal plane arrays (FPAs) made on InSb wafers are the key cost-driving component in IR imaging systems. The electronic and crystallographic properties of the wafer directly determine the imaging device performance. The "facet effect" describes the non-uniform electronic properties of crystals resulting from anisotropic dopant segregation during bulk growth. When the segregation coefficient of dopant impurities changes notably across the melt/solid interface of a growing crystal the result is non-uniform electronic properties across wafers made from these crystals. The effect is more pronounced in InSb crystals grown on the (111) axis compared with other orientations and crystal systems. FPA devices made on these wafers suffer costly yield hits due to inconsistent device response and performance. Historically, InSb crystal growers have grown approximately 9-19 degree off-axis from the (111) to avoid the facet effect and produced wafers with improved uniformity of electronic properties. It has been shown by researchers in the 1960s that control of the facet effect can produce uniform small diameter crystals. In this paper, we share results employing a process that controls the facet effect when growing large diameter crystals from which 4, 5, and 6" wafers can be manufactured. The process change resulted in an increase in wafers yielded per crystal by several times, all with high crystal quality and uniform electronic properties. Since the crystals are grown on the (111) axis, manufacturing (111) oriented wafers is straightforward with standard semiconductor equipment and processes common to the high-volume silicon wafer industry. These benefits result in significant manufacturing cost savings and increased value to our customers.

Modification of band gaps and optoelectronic properties of binary calcium chalcogenides by means of doping of magnesium atom(s) in rock-salt phase- a first principle based theoretical initiative

NASA Astrophysics Data System (ADS)

Debnath, Bimal; Sarkar, Utpal; Debbarma, Manish; Bhattacharjee, Rahul; Chattopadhyaya, Surya

2018-02-01

The band gaps and optoelectronic properties of binary calcium chalcogenide semiconductors have been modified theoretically by doping magnesium atom(s) into their respective rock-salt unit cells at some specific concentrations x = 0.0, 0.25, 0.50, 0.75 and 1.0 and confirmed such modifications by studying their structural, electronic and optical properties using DFT based FP-LAPW approach. The WC-GGA functional is used to calculate structural properties, while mBJ, B3LYP and WC-GGA are used for calculating electronic and optical properties. The concentration dependences of lattice parameter, bulk modulus and fundamental band gap for each alloy system exhibit nonlinearity. The atomic and orbital origin of different electronic states in the band structure of each compound are explored from its density of states (DOS). The microscopic origin of band gap bowing for each of the alloy systems is explored in terms of volume deformation, charge exchange and structural relaxation. The chemical bonds between the constituent atoms in each compound are found as ionic in nature. Optical properties of each specimen are calculated from its computed spectra of dielectric function, refractive index, extinction coefficient, normal incidence reflectivity, optical conductivity, optical absorption and energy loss function. Several calculated results have been compared with available experimental and other theoretical data.

Effects of Partial Replacement of Eggshell Powder by Halloysite Nanotubes on the Properties of Polyvinyl Alcohol Composites

NASA Astrophysics Data System (ADS)

Alias, N. F.; Ismail, H.

2018-06-01

Polyvinyl alcohol (PVA)/eggshell powder (ESP) were prepared via solution casting method. The effects of gradual replacement of ESP by halloysite nanotubes (HNTs) were investigated based on tensile properties, physical properties and biodegradability. The main objective is to study the effect of hybrid fillers and also to compare the properties of PVA/ESP composite with conventional filler, HNT. The tensile properties decreased with increasing HNT loading. Scanning electron microscopy (SEM) studies showed that agglomeration of filler were present throughout the composites. Due to the presence of hydroxyl group on the outer and inner surface of HNT, the water absorption and water vapor transmisibility were found to increase with increasing HNTs loading. The biodegradability of film filled with HNT is lower compared to the film filled with ESP.

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

PubMed

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

2011-11-14

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

Quantum dots in single electron transistors with ultrathin silicon-on-insulator structures

NASA Astrophysics Data System (ADS)

Ihara, S.; Andreev, A.; Williams, D. A.; Kodera, T.; Oda, S.

2015-07-01

We report on fabrication and transport properties of lithographically defined single quantum dots (QDs) in single electron transistors with ultrathin silicon-on-insulator (SOI) substrate. We observed comparatively large charging energy E C ˜ 20 meV derived from the stability diagram at a temperature of 4.2 K. We also carried out three-dimensional calculations of the capacitance matrix and transport properties through the QD for the real structure geometry and found an excellent quantitative agreement with experiment of the calculated main parameters of stability diagram (charging energy, period of Coulomb oscillations, and asymmetry of the diamonds). The obtained results confirm fabrication of well-defined integrated QDs as designed with ultrathin SOI that makes it possible to achieve relatively large QD charging energies, which is useful for stable and high temperature operation of single electron devices.

Effects of Mn substitution on the thermoelectric properties of the electron-doped perovskite Sr1-xLaxTiO3

NASA Astrophysics Data System (ADS)

Okuda, T.; Hata, H.; Eto, T.; Nishina, K.; Kuwahara, H.; Nakamura, M.; Kajimoto, R.

2014-12-01

We have tried to improve the n-type thermoelectric properties of the electron- doped Perovskite Sr1-xLaxTiO3 by a Mn substitution. The 1 ~ 2 % Mn substitution enhances the Seebeck coefficient (S) and reduces the thermal conductivity (κ) by about 50 % at room temperature (RT) without largely increasing the resistivity for the 5 % electron-doped SrTiO3. Consequently, the power factor at RT keeps a large value comparable to that of Bi2Te3 and the dimensionless figure-of-merits at RT increases twofold by the slight Mn substitution. Such a large reduction of κ at RT is perhaps due to the effect of Jahn-Teller active Mn3+ ions, around which dynamical local lattice distortion may occur.

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

Xu, Yuanfeng; Zhang, Hao; Shao, Hezhu

The extraordinary properties and the novel applications of black phosphorene induce the research interest in the monolayer group-IV monochalcogenides. Here using first-principles calculations, we systematically investigate the electronic, transport, and optical properties of monolayer α- and β-GeSe, revealing a direct band gap of 1.61 eV for monolayer α-GeSe and an indirect band gap of 2.47 eV for monolayer β-GeSe. For monolayer β-GeSe, the electronic/hole transport is anisotropic, with an extremely high electron mobility of 2.93×104cm2/Vs along the armchair direction, comparable to that of black phosphorene. However, for β-GeSe, robust band gaps nearly independent of the applied tensile strain along themore » armchair direction are observed. Both monolayer α- and β-GeSe exhibit anisotropic optical absorption in the visible spectrum.« less

Strong Solvent Effects on the Nonlinear Optical Properties of Z and E isomers from Azo-Enaminone Derivatives.

PubMed

Machado, Daniel Francisco Scalabrini; Lopes, Thiago O; Lima, Igo Torres; da Silva Filho, Demetrio Antonio; de Oliveira, Heibbe Cristhian Benedito

2016-07-01

We calculated the nonlinear optical properties of 24 azo-enaminone derivatives, incorporating solvent effects on their geometric and elec-tronic structure, to assess the impact of the environment on these properties. Namely, we incorporated chloroform, tetrahydrofuran, acetone, ethanol, methanol, dimethyl sulfoxide on our calculations and compared our results incorporating solvent effects with our gas phase calculations. To account for the electron correlation effects on NLO properties, the calculations were performed at MP2/6-31G(p)//MP2/6-31G(d) level set. The Polarizable Continuum Model (PCM) was used to simulate the presence of the solvent. The exponents of p extra functions added to heavy atoms were obtained, imposing the maximization of the first hyperpolarizability. Two structural configurations (Z and E) of azo-enaminones were investigated to assess the isomeric effects of the electric properties. Our results show that both solvent polarity and relative strength of the donor groups have significant impact on the electric properties, but more strikingly on the first hyperpolarizability β.

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.

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

Repair of dentin defects from DSPP knockout mice by PILP mineralization

PubMed Central

Nurrohman, H.; Saeki, K.; Carneiro, K.; Chien, Y.C.; Djomehri, S.; Ho, S.P.; Qin, C.; Marshall, S.J.; Gower, L.B.; Marshall, G.W.; Habelitz, S.

2016-01-01

Dentinogenesis imperfecta type II (DGI-II) lacks intrafibrillar mineral with severe compromise of dentin mechanical properties. A Dspp knockout (Dspp−/−) mouse, with a phenotype similar to that of human DGI-II, was used to determine if poly-L-aspartic acid [poly(ASP)] in the “polymer-induced liquid-precursor” (PILP) system can restore its mechanical properties. Dentin from six-week old Dspp−/− and wild-type mice was treated with CaP solution containing poly(ASP) for up to 14 days. Elastic modulus and hardness before and after treatment were correlated with mineralization from Micro x-ray computed tomography (Micro-XCT). Transmission electron microscopy (TEM)/Selected area electron diffraction (SAED) were used to compare matrix mineralization and crystallography. Mechanical properties of the Dspp−/− dentin were significantly less than wild-type dentin and recovered significantly (P < 0.05) after PILP-treatment, reaching values comparable to wild-type dentin. Micro-XCT showed mineral recovery similar to wild-type dentin after PILP-treatment. TEM/SAED showed repair of patchy mineralization and complete mineralization of defective dentin. This approach may lead to new strategies for hard tissue repair. PMID:27239097

The structural, electronic and optical properties of CuGa (SexS1-x)2 compounds from first-principle calculations

NASA Astrophysics Data System (ADS)

Shen, Ke-Sheng; Jiao, Zhao-Yong; Zhang, Xian-Zhou; Huang, Xiao-Fen

2013-11-01

The structural, electronic and optical properties of the CuGa (Se x S1- x )2 alloy system have been performed systematic within generalized gradient approximation (GGA) of Perdew-Burke-Ernzerhof (PBE) implemented in the Cambridge serial total energy package (CASTEP) code. We calculate the lattice parameters and axial ratio, which agree with the experimental values quite well. The anion position parameters u are also predicted using the model of Abrahams and Bernstein and the results seem to be trustworthy as compared to the experimental and theoretical values. The total and part density of states are discussed which follow the common rule of the conventional semiconductors. The static dielectric tenser and refractive index are summarized compared with available experimental and theoretical values. Also the spectra of the dielectric functions, refractive index, reflectance, absorption coefficient and real parts of photoconductivity are discussed in details.

Electrical transport properties in indium tin oxide films prepared by electron-beam evaporation

NASA Astrophysics Data System (ADS)

Liu, X. D.; Jiang, E. Y.; Zhang, D. X.

2008-10-01

Amorphous and polycrystalline indium tin oxide films have been prepared by electron-beam evaporation method. The amorphous films exhibit semiconductor behavior, while metallic conductivity is observed in the polycrystalline samples. The magnetoconductivities of the polycrystalline films are positive at low temperatures and can be well described by the theory of three-dimensional weak-localization effect. In addition, the electron phase-breaking rate is proportional to T3/2. Comparing the experimental results with theory, we find that the electron-electron scattering is the dominant destroyer of the constructive interference in the films. In addition, the Coulomb interaction is the main contribution to the nontrivial corrections for the electrical conductivity at low temperatures.

The dopant type and amount governs the electrochemical performance of graphene platforms for the antioxidant activity quantification

NASA Astrophysics Data System (ADS)

Hui, Kai Hwee; Ambrosi, Adriano; Sofer, Zdeněk; Pumera, Martin; Bonanni, Alessandra

2015-05-01

Graphene doped with heteroatoms can show new or improved properties as compared to the original undoped material. It has been reported that the type of heteroatoms and the doping conditions can have a strong influence on the electronic and electrochemical properties of the resulting material. Here, we wish to compare the electrochemical behavior of two n-type and two p-type doped graphenes, namely boron-doped graphenes and nitrogen-doped graphenes containing different amounts of heteroatoms. We show that the boron-doped graphene containing a higher amount of dopants provides the best electroanalytical performance in terms of calibration sensitivity, selectivity and linearity of response for the detection of gallic acid normally used as the standard probe for the quantification of antioxidant activity of food and beverages. Our findings demonstrate that the type and amount of heteroatoms used for the doping have a profound influence on the electrochemical detection of gallic acid rather than the structural properties of the materials such as amounts of defects, oxygen functionalities and surface area. This finding has a profound influence on the application of doped graphenes in the field of analytical chemistry.Graphene doped with heteroatoms can show new or improved properties as compared to the original undoped material. It has been reported that the type of heteroatoms and the doping conditions can have a strong influence on the electronic and electrochemical properties of the resulting material. Here, we wish to compare the electrochemical behavior of two n-type and two p-type doped graphenes, namely boron-doped graphenes and nitrogen-doped graphenes containing different amounts of heteroatoms. We show that the boron-doped graphene containing a higher amount of dopants provides the best electroanalytical performance in terms of calibration sensitivity, selectivity and linearity of response for the detection of gallic acid normally used as the standard probe for the quantification of antioxidant activity of food and beverages. Our findings demonstrate that the type and amount of heteroatoms used for the doping have a profound influence on the electrochemical detection of gallic acid rather than the structural properties of the materials such as amounts of defects, oxygen functionalities and surface area. This finding has a profound influence on the application of doped graphenes in the field of analytical chemistry. Electronic supplementary information (ESI) available. See DOI: 10.1039/c5nr01045d

Hydrogen diffusion and electronic structure in crystalline and amorphous Ti/sub y/CuH/sub x/

NASA Technical Reports Server (NTRS)

Bowman, R. C., Jr.; Rhim, W. K.; Maeland, A. J.; Lynch, J. F.

1982-01-01

Hydrogen diffusion behavior and electronic properties of crystalline TiCuHo94, Ti2CuH1.90, and Ti2CuH2.63 and amorphous a-TiCuH1.4 were studied using proton relaxation times, proton Knight shifts, and magnetic susceptibilities. Crystal structure and hydrogen site occupancy have major roles in hydrogen mobility. The density of electron states at E sub F is reduced in amorphous a-TiCuH1.4 compared to the crystalline hydrides.

Study of electron-related intersubband optical properties in three coupled quantum wells wires with triangular transversal section

NASA Astrophysics Data System (ADS)

Tiutiunnyk, A.; Tulupenko, V.; Akimov, V.; Demediuk, R.; Morales, A. L.; Mora-Ramos, M. E.; Radu, A.; Duque, C. A.

2015-11-01

This work concerns theoretical study of confined electrons in a low-dimensional structure consisting of three coupled triangular GaAs/AlxGa1-xAs quantum wires. Calculations have been made in the effective mass and parabolic band approximations. In the calculations a diagonalization method to find the eigenfunctions and eigenvalues of the Hamiltonian was used. A comparative analysis of linear and nonlinear optical absorption coefficients and the relative change in the refractive index was made, which is tied to the intersubband electron transitions.

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.

Density functional studies of the defect-induced electronic structure modifications in bilayer boronitrene

NASA Astrophysics Data System (ADS)

Ukpong, A. M.; Chetty, N.

2012-05-01

The van der Waals interaction-corrected density functional theory is used in this study to investigate the formation, energetic stability, and inter-layer cohesion in bilayer hexagonal boronitrene. The effect of inter-layer separation on the electronic structure is systematically investigated. The formation and energetic stability of intrinsic defects are also investigated at the equilibrium inter-layer separation. It is found that nonstoichiometric defects, and their complexes, that induce excess nitrogen or excess boron, in each case, are relatively more stable in the atmosphere that corresponds to the excess atomic species. The modifications of the electronic structure due to formation of complexes are also investigated. It is shown that van der Waals density functional theory gives an improved description of the cohesive properties but not the electronic structure in bilayer boronitrene compared to other functionals. We identify energetically favourable topological defects that retain the energy gap in the electronic structure, and discuss their implications for band gap engineering in low-n layer boronitrene insulators. The relative strengths and weaknesses of the functionals in predicting the properties of bilayer boronitrene are also discussed.

Direct observation of in-plane anisotropy of the superconducting critical current density in Ba (Fe1-xCox) 2As2 crystals

NASA Astrophysics Data System (ADS)

Hecher, J.; Ishida, S.; Song, D.; Ogino, H.; Iyo, A.; Eisaki, H.; Nakajima, M.; Kagerbauer, D.; Eisterer, M.

2018-01-01

The phase diagram of iron-based superconductors exhibits structural transitions, electronic nematicity, and magnetic ordering, which are often accompanied by an electronic in-plane anisotropy and a sharp maximum of the superconducting critical current density (Jc) near the phase boundary of the tetragonal and the antiferromagnetic-orthorhombic phase. We utilized scanning Hall-probe microscopy to visualize the Jc of twinned and detwinned Ba (Fe1-xCox) 2As2 (x =5 %-8 % ) crystals to compare the electronic normal state properties with superconducting properties. We find that the electronic in-plane anisotropy continues into the superconducting state. The observed correlation between the electronic and the Jc anisotropy agrees qualitatively with basic models, however, the Jc anisotropy is larger than predicted from the resistivity data. Furthermore, our measurements show that the maximum of Jc at the phase boundary does not vanish when the crystals are detwinned. This shows that twin boundaries are not responsible for the large Jc, suggesting an exotic pinning mechanism.

Numerical analysis of the Anderson localization

NASA Astrophysics Data System (ADS)

Markoš, P.

2006-10-01

The aim of this paper is to demonstrate, by simple numerical simulations, the main transport properties of disordered electron systems. These systems undergo the metal insulator transition when either Fermi energy crosses the mobility edge or the strength of the disorder increases over critical value. We study how disorder affects the energy spectrum and spatial distribution of electronic eigenstates in the diffusive and insulating regime, as well as in the critical region of the metal-insulator transition. Then, we introduce the transfer matrix and conductance, and we discuss how the quantum character of the electron propagation influences the transport properties of disordered samples. In the weakly disordered systems, the weak localization and anti-localization as well as the universal conductance fluctuation are numerically simulated and discussed. The localization in the one dimensional system is described and interpreted as a purely quantum effect. Statistical properties of the conductance in the critical and localized regimes are demonstrated. Special attention is given to the numerical study of the transport properties of the critical regime and to the numerical verification of the single parameter scaling theory of localization. Numerical data for the critical exponent in the orthogonal models in dimension 2 < d, ≤ 5 are compared with theoretical predictions. We argue that the discrepancy between the theory and numerical data is due to the absence of the self-averaging of transmission quantities. This complicates the analytical analysis of the disordered systems. Finally, theoretical methods of description of weakly disordered systems are explained and their possible generalization to the localized regime is discussed. Since we concentrate on the one-electron propagation at zero temperature, no effects of electron-electron interaction and incoherent scattering are discussed in the paper.

Investigation on the optimal magnetic field of a cusp electron gun for a W-band gyro-TWA

NASA Astrophysics Data System (ADS)

Zhang, Liang; He, Wenlong; Donaldson, Craig R.; Cross, Adrian W.

2018-05-01

High efficiency and broadband operation of a gyrotron traveling wave amplifier (gyro-TWA) require a high-quality electron beam with low-velocity spreads. The beam velocity spreads are mainly due to the differences of the electric and magnetic fields that the electrons withstand the electron gun. This paper investigates the possibility to decouple the design of electron gun geometry and the magnet system while still achieving optimal results, through a case study of designing a cusp electron gun for a W-band gyro-TWA. A global multiple-objective optimization routing was used to optimize the electron gun geometry for different predefined magnetic field profiles individually. Their results were compared and the properties of the required magnetic field profile are summarized.

Tracking the ultrafast XUV optical properties of x-ray free-electron-laser heated matter with high-order harmonics

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

Williams, Gareth O.; Künzel, S.; Daboussi, S.

We present measurements of photon absorption by free electrons as a solid is transformed to plasma. A femtosecond x-ray free-electron laser is used to heat a solid, which separates the electron and ion heating time scales. The changes in absorption are measured with an independent probe pulse created through high-order-harmonic generation. We find an increase in electron temperature to have a relatively small impact on absorption, contrary to several predictions, whereas ion heating increases absorption. Here, we compare the data to current theoretical and numerical approaches and find that a smoother electronic structure yields a better fit to the data,more » suggestive of a temperature-dependent electronic structure in warm dense matter.« less

Tracking the ultrafast XUV optical properties of x-ray free-electron-laser heated matter with high-order harmonics

DOE PAGES

Williams, Gareth O.; Künzel, S.; Daboussi, S.; ...

2018-02-14

We present measurements of photon absorption by free electrons as a solid is transformed to plasma. A femtosecond x-ray free-electron laser is used to heat a solid, which separates the electron and ion heating time scales. The changes in absorption are measured with an independent probe pulse created through high-order-harmonic generation. We find an increase in electron temperature to have a relatively small impact on absorption, contrary to several predictions, whereas ion heating increases absorption. Here, we compare the data to current theoretical and numerical approaches and find that a smoother electronic structure yields a better fit to the data,more » suggestive of a temperature-dependent electronic structure in warm dense matter.« less

Atomic scale imaging of magnetic circular dichroism by achromatic electron microscopy.

PubMed

Wang, Zechao; Tavabi, Amir H; Jin, Lei; Rusz, Ján; Tyutyunnikov, Dmitry; Jiang, Hanbo; Moritomo, Yutaka; Mayer, Joachim; Dunin-Borkowski, Rafal E; Yu, Rong; Zhu, Jing; Zhong, Xiaoyan

2018-03-01

In order to obtain a fundamental understanding of the interplay between charge, spin, orbital and lattice degrees of freedom in magnetic materials and to predict and control their physical properties 1-3 , experimental techniques are required that are capable of accessing local magnetic information with atomic-scale spatial resolution. Here, we show that a combination of electron energy-loss magnetic chiral dichroism 4 and chromatic-aberration-corrected transmission electron microscopy, which reduces the focal spread of inelastically scattered electrons by orders of magnitude when compared with the use of spherical aberration correction alone, can achieve atomic-scale imaging of magnetic circular dichroism and provide element-selective orbital and spin magnetic moments atomic plane by atomic plane. This unique capability, which we demonstrate for Sr 2 FeMoO 6 , opens the door to local atomic-level studies of spin configurations in a multitude of materials that exhibit different types of magnetic coupling, thereby contributing to a detailed understanding of the physical origins of magnetic properties of materials at the highest spatial resolution.

Substituent influence on the structural, vibrational and electronic properties of 2,5-dihydrothiophene-1,1-dioxide by experimental and DFT methods.

PubMed

Arjunan, V; Thirunarayanan, S; Durga Devi, G; Mohan, S

2015-11-05

Spectroscopic and theoretical quantum chemical studies of 2,5-dihydrothiophene-1,1-dioxide and 3-methyl-2,5-dihydrothiophene-1,1-dioxide have been carried out by FTIR and FT-Raman spectral techniques along with B3LYP methods. The geometry of the compounds have been optimised by B3LYP method with 6-311++G(∗∗) and cc-pVTZ basis sets. The geometrical parameters obtained at B3LYP levels have been compared with the experimental values. Molecular electrostatic potential surface, total electron density distribution and frontier molecular orbital are constructed at B3LYP/cc-pVTZ level to understand the electronic properties. The charge density distribution and sites of chemical reactivity of the molecules have been obtained by mapping electron density isosurface with electrostatic potential surfaces. Natural bond orbital analysis of the molecules are carried out and the occupancies and the atomic hybrid contributions are calculated. Copyright © 2015 Elsevier B.V. All rights reserved.

Thermoelectric properties of AgSbTe₂ from first-principles calculations

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

Rezaei, Nafiseh; Akbarzadeh, Hadi; Hashemifar, S. Javad, E-mail: hashemifar@cc.iut.ac.ir

2014-09-14

The structural, electronic, and transport properties of AgSbTe₂ are studied by using full-relativistic first-principles electronic structure calculation and semiclassical description of transport parameters. The results indicate that, within various exchange-correlation functionals, the cubic Fd3⁻m and trigonal R3⁻m structures of AgSbTe₂ are more stable than two other considered structures. The computed Seebeck coefficients at different values of the band gap and carrier concentration are accurately compared with the available experimental data to speculate a band gap of about 0.1–0.35 eV for AgSbTe₂ compound, in agreement with our calculated electronic structure within the hybrid HSE (Heyd-Scuseria-Ernzerhof) functional. By calculating the semiclassical Seebeckmore » coefficient, electrical conductivity, and electronic part of thermal conductivity, we present the theoretical upper limit of the thermoelectric figure of merit of AgSbTe₂ as a function of temperature and carrier concentration.« less

Photocatalytic and antibacterial properties of Au-TiO{sub 2} nanocomposite on monolayer graphene: From experiment to theory

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

He, Wangxiao; Huang, Hongen; Yan, Jin

The formation of the Au-TiO{sub 2} nanocomposite on monolayer Graphene (GTA) by sequentially depositing titanium dioxide particles and gold nanoparticles on graphene sheet was synthesized and analyzed in our work. The structural, morphological, and physicochemical properties of samples were thoroughly investigated by UV-Vis spectrophotometer, Raman spectroscopy, Fourier transform infrared spectroscopy, atomic force microscopy, scanning electron microscope, and transmission electron microscope. Photocatalytic performance of GTA, graphene (GR), TiO{sub 2,} and TiO{sub 2} -graphene nanocomposite (GT) were comparatively studied for degradation of methyl orange, and it was found that GTA had highest performance among all samples. More importantly, antibacterial performance of thismore » novel composite against Gram-positive bacteria, Gram-negative bacteria, and fungus was predominant compared to GR, TiO{sub 2}, and GT. And the result of biomolecules oxidation tests suggested that antimicrobial actions were contributed by oxidation stress on both membrane and antioxidant systems. Besides, the rate of two decisive processes during photocatalytic reaction, the rate of the charge transfer (k{sub CT}) and the rate of the electron-hole recombination (k{sub R}) have been studied by Perturbation theory, Radiation theory, and Schottky barrier theory. Calculation and derivation results show that GTA possesses superior charge separation and transfer rate, which gives an explanation for the excellent oxidation properties of GTA.« less

Molecular structure, vibrational, electronic and thermal properties of 4-vinylcyclohexene by quantum chemical calculations

NASA Astrophysics Data System (ADS)

Nagabalasubramanian, P. B.; Periandy, S.; Karabacak, Mehmet; Govindarajan, M.

2015-06-01

The solid phase FT-IR and FT-Raman spectra of 4-vinylcyclohexene (abbreviated as 4-VCH) have been recorded in the region 4000-100 cm-1. The optimized molecular geometry and vibrational frequencies of the fundamental modes of 4-VCH have been precisely assigned and analyzed with the aid of structure optimizations and normal coordinate force field calculations based on density functional theory (DFT) method at 6-311++G(d,p) level basis set. The theoretical frequencies were properly scaled and compared with experimentally obtained FT-IR and FT-Raman spectra. Also, the effect due the substitution of vinyl group on the ring vibrational frequencies was analyzed and a detailed interpretation of the vibrational spectra of this compound has been made on the basis of the calculated total energy distribution (TED). The time dependent DFT (TD-DFT) method was employed to predict its electronic properties, such as electronic transitions by UV-Visible analysis, HOMO and LUMO energies, molecular electrostatic potential (MEP) and various global reactivity and selectivity descriptors (chemical hardness, chemical potential, softness, electrophilicity index). Stability of the molecule arising from hyper conjugative interaction, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. Atomic charges obtained by Mulliken population analysis and NBO analysis are compared. Thermodynamic properties (heat capacity, entropy and enthalpy) of the title compound at different temperatures are also calculated.

High-Pressure Study of Bio-inspired Multi-Functional Nanocomposites Using Atomic Force Microscopy Methods

NASA Astrophysics Data System (ADS)

Diaz Gonzalez, Alfredo J.

Bioinspired design has been crucial in the development of new types of hierarchical nanocomposites. Particularly, the nacre-mimetic brick-and-mortar structure has shown excellent mechanical properties as well as gas barrier properties and optical transparency. Along with these intrinsic properties, the layered structure has been designed to serve as sensing devices. Here we expand the multi-functionality of nacre-mimetics by designing an optically transparent and electron conductive coating that reacts to high-pressure based on PEDOT:PSS and nanoclay. The main objectives of this project are: (i) to develop a multifunctional nanocomposite and evaluate the effect of high-pressure applied at the surface and (ii) to establish protocols for the morphological and structural characterization, and electro-mechanical testing of the nanocomposites based on a combination of atomic force microscopy (AFM), scanning electron microscopy (SEM) and transmittance spectroscopy. The synthesis of the nanocomposite, containing PEDOT:PSS (conductive polymer) and nanoclay, was achieved using the self-assembly of core/shell platelets. Two different types of nanoclay, Cloisite Na+ and Laponite RD, are used and their properties compared. The reduction of thickness in PEDOT:PSS has been shown to increase the light transmittance across a film. Similarly, the thickness of the nanocomposite was reduced and compared to PEDOT:PSS. The measured optical transmittance for both nanocomposites is comparable to the bare polymer, demonstrating that the addition of the nanoclay does not affect the transparency of PEDOT:PSS significantly. The layered structure of the nanocomposites is investigated by imaging the fracture surface with SEM. The fracture surface of the Laponite RD based nanocomposite is much flatter than the Cloisite Na+ nanocomposite, since the particle size in Cloisite Na+ is about 10 times larger than Laponite RD. The characterization of electro-mechanical properties of the nanocomposites was performed using the correlation of conductive atomic force microscopy and contact resonance force microscopy to measure the local variations. The analysis shows that in thin and transparent films, there is segregation in the response of Cloisite Na+ based nanocomposites compared to the bare polymer or Laponite RD nanocomposite, hence the investigation focuses on Laponite RD. For Laponite RD, we investigate the 3-D distribution of nanoclay in the coating. The distribution of nanoclay at the surface is elucidated by mapping the dissipative and conservative interactions between tip and sample in bimodal AFM. Measuring the strain produced by the tip, the 3-D structure is inferred using models for mechanical properties of nanocomposites. Single platelet measurements are used to infer the inter-platelet distance. It is known that the free amplitude of the higher eigenmode can be modulated to produce large forces in bimodal AFM. The pressure estimated for the typical cantilever parameters used are in the range 1.2-3.3 GPa, which is used to apply high-pressure to the subsurface structure of the nanocomposite. We show that the tip-surface interaction modifies the subsurface morphology of the nanocomposite and results in changes of the out-of-plane current. Also, the structural modification caused by the bimodal AFM treatment results in local changes in mechanical properties. This behavior is obtained for the Laponite RD nanocomposite, but it is not observed for the Cloisite Na+ nanocomposite or the bare polymer. Laponite RD has a platelet size similar to the tip, while Cloisite Na+ is much larger leading to a reduction in pressure. By modelling the transmission probability of electrons, geometrical changes in the structure are examined and shown to modify the tunneling of the electrons through the coating. Specifically, parallel compression of the nanoclay (modelled as barriers for electrons) leads to a change in the transmission probability of the electrons. Depending on the kinetic energy of the electrons, the transmission probability could either increase or decrease.

How the oxygen tolerance of a [NiFe]-hydrogenase depends on quaternary structure.

PubMed

Wulff, Philip; Thomas, Claudia; Sargent, Frank; Armstrong, Fraser A

2016-03-01

'Oxygen-tolerant' [NiFe]-hydrogenases can catalyze H2 oxidation under aerobic conditions, avoiding oxygenation and destruction of the active site. In one mechanism accounting for this special property, membrane-bound [NiFe]-hydrogenases accommodate a pool of electrons that allows an O2 molecule attacking the active site to be converted rapidly to harmless water. An important advantage may stem from having a dimeric or higher-order quaternary structure in which the electron-transfer relay chain of one partner is electronically coupled to that in the other. Hydrogenase-1 from E. coli has a dimeric structure in which the distal [4Fe-4S] clusters in each monomer are located approximately 12 Å apart, a distance conducive to fast electron tunneling. Such an arrangement can ensure that electrons from H2 oxidation released at the active site of one partner are immediately transferred to its counterpart when an O2 molecule attacks. This paper addresses the role of long-range, inter-domain electron transfer in the mechanism of O2-tolerance by comparing the properties of monomeric and dimeric forms of Hydrogenase-1. The results reveal a further interesting advantage that quaternary structure affords to proteins.

Collective charge excitations of the two-dimensional electride Ca2N

NASA Astrophysics Data System (ADS)

Cudazzo, Pierluigi; Gatti, Matteo

2017-09-01

Ca2N is a layered material that has been recently identified as a two-dimensional (2D) electride, an unusual ionic compound in which electrons serve as anions. The electronic properties of 2D electrides attract considerable interest as the anionic electrons, which form a 2D layer sandwiched between atomic planes, are highly mobile as they are not attached to any ion. Here, on the basis of first-principles time-dependent density-functional theory calculations, we investigate the collective excitations of the electrons—i.e., the plasmons—in Ca2N as a function of wave vector q . Our calculations reveal an intrinsic negative in-plane dispersion of the anionic plasmon, in striking contrast with the homogeneous electron gas. Moreover, for wave vectors q normal to the planes, we find a long-lived plasmon that continues to exist well beyond the first Brillouin zone. This is a mark of the electronic inhomogeneities in the charge response that Ca2N shares with other layered materials like transition-metal dichalcogenides and MgB2. Finally, we compare the plasmon properties of Ca2N in its bulk and monolayer forms, which shows the effect of the different electronic structures and dimensionalities.

Valence electronic properties of porphyrin derivatives.

PubMed

Stenuit, G; Castellarin-Cudia, C; Plekan, O; Feyer, V; Prince, K C; Goldoni, A; Umari, P

2010-09-28

We present a combined experimental and theoretical investigation of the valence electronic structure of porphyrin-derived molecules. The valence photoemission spectra of the free-base tetraphenylporphyrin and of the octaethylporphyrin molecule were measured using synchrotron radiation and compared with theoretical spectra calculated using the GW method and the density-functional method within the generalized gradient approximation. Only the GW results could reproduce the experimental data. We found that the contribution to the orbital energies due to electronic correlations has the same linear behavior in both molecules, with larger deviations in the vicinity of the HOMO level. This shows the importance of adequate treatment of electronic correlations in these organic systems.

Thermoelectric properties of layered NaSbSe2.

PubMed

Putatunda, Aditya; Xing, Guangzong; Sun, Jifeng; Li, Yuwei; Singh, David J

2018-06-06

We investigate ordered monoclinic NaSbSe 2 as a thermoelectric using first principles calculations. We find that from an electronic point of view, ordered and oriented n-type NaSbSe 2 is comparable to the best known thermoelectric materials. This phase has a sufficiently large band gap for thermoelectric and solar absorber applications in contrast to the disordered phase which has a much narrower gap. The electronic structure shows anisotropic, non-parabolic bands. The results show a high Seebeck coefficient in addition to direction dependent high conductivity. The electronic structure quantified by an electron fitness function is very favorable, especially in the n-type case.

Helium vs. Proton Induced Displacement Damage in Electronic Materials

NASA Technical Reports Server (NTRS)

Ringo, Sawnese; Barghouty, A. F.

2010-01-01

In this project, the specific effects of displacement damage due to the passage of protons and helium nuclei on some typical electronic materials will be evaluated and contrasted. As the electronic material absorbs the energetic proton and helium momentum, degradation of performance occurs, eventually leading to overall failure. Helium nuclei traveling at the same speed as protons are expected to impart more to the material displacement damage; due to the larger mass, and thus momentum, of helium nuclei compared to protons. Damage due to displacement of atoms in their crystalline structure can change the physical properties and hence performance of the electronic materials.

Thermoelectric properties of layered NaSbSe2

NASA Astrophysics Data System (ADS)

Putatunda, Aditya; Xing, Guangzong; Sun, Jifeng; Li, Yuwei; Singh, David J.

2018-06-01

We investigate ordered monoclinic NaSbSe2 as a thermoelectric using first principles calculations. We find that from an electronic point of view, ordered and oriented n-type NaSbSe2 is comparable to the best known thermoelectric materials. This phase has a sufficiently large band gap for thermoelectric and solar absorber applications in contrast to the disordered phase which has a much narrower gap. The electronic structure shows anisotropic, non-parabolic bands. The results show a high Seebeck coefficient in addition to direction dependent high conductivity. The electronic structure quantified by an electron fitness function is very favorable, especially in the n-type case.

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.

Mechanical and thermal properties and morphological studies of 10 MeV electron beam irradiated LDPE/hydroxyapatite nano-composite

NASA Astrophysics Data System (ADS)

Soltani, Z.; Ziaie, F.; Ghaffari, M.; Afarideh, H.; Ehsani, M.

2013-02-01

In this work the nano-composite samples were prepared using the LDPE filled with different weight percentages of hydroxyapatite powder which was synthesized via hydrolysis method. The samples were subjected to irradiation under 10 MeV electron beam in 75-250 kGy doses. Mechanical and thermal properties as well as the morphology of the nano-composite samples were investigated and compared. The hot-set and swelling tests confirmed the radiation crosslinking induced in the polymer matrix especially between the matrix and reinforcement phase. The result indicates that the mechanical and thermal parameters are strongly dependent on the hydroxyapatite content in comparison to radiation.

Modifying exchange bias effects of Mn/NiFe bilayers by in-situ Ar+ bombardment

NASA Astrophysics Data System (ADS)

Causer, G. L.; Manna, P. K.; Chiu, C.-C.; van Lierop, J.; Ionescu, M.; Lin, K.-W.; Klose, F.

2017-10-01

In this work, we present a procedure to modify the exchange bias (EB) properties of antiferromagnetic Mn/ferromagnetic NiFe bilayers by in-situ low energy Ar+ bombardment of the Mn layer during sample deposition. We present structural and magnetic results for unassisted and Ar+ assisted Mn/NiFe bilayers. X-ray diffraction, transmission electron microscopy and electron diffraction results establish different preferred Mn orientation directions between the two samples as a result of the Ar+ bombardment process. Hysteresis loops taken over several temperatures reveal that samples assisted with Ar+ ions during the Mn layer deposition had suppressed EB properties at low temperature as compared to samples grown without Ar+ assistance.

Synthesis, characterization and nonlinear optical properties of symmetrically substituted dibenzylideneacetone derivatives

NASA Astrophysics Data System (ADS)

Sunil Kumar Reddy, N.; Badam, Rajashekar; Sattibabu, Romala; Molli, Muralikrishna; Sai Muthukumar, V.; Siva Sankara Sai, S.; Rao, G. Nageswara

2014-11-01

We report here the nonlinear optical (NLO) properties of eight bis-chalcones of D-π-A-π-D type. These dibenzylideneacetone (DBA) derivatives are synthesized by Claisen-Schmidt reaction. The compounds are characterized by UV-vis, FTIR, 1H NMR, 13C NMR, mass spectroscopy and powder XRD. By substituting different groups (electron withdrawing and electron donating) at 'para' and 'meta' positions of the aromatic ring, we observed an enhancement in second harmonic generation with substitution at 'para' position. These compounds have also showed higher two-photon absorption compared to other chalcones reported in literature. These compounds, exhibiting both second and third order NLO effects, are plausible candidate materials in photonic devices.

Spatial separation of electrons and holes for enhancing the gas-sensing property of a semiconductor: ZnO/ZnSnO3 nanorod arrays prepared by a hetero-epitaxial growth

NASA Astrophysics Data System (ADS)

Wang, Ying; Gao, Peng; Sha, Linna; Chi, Qianqian; Yang, Lei; Zhang, Jianjiao; Chen, Yujin; Zhang, Milin

2018-04-01

The construction of semiconductor composites is known as a powerful method used to realize the spatial separation of electrons and the holes in them, which can result in more electrons or holes and increase the dispersion of oxygen ions ({{{{O}}}2}- and O - ) (one of the most critical factors for their gas-sensing properties) on the surface of the semiconductor gas sensor. In this work, using 1D ZnO/ZnSnO3 nanoarrays as an example, which are prepared through a hetero-epitaxial growing process to construct a chemically bonded interface, the above strategy to attain a better semiconductor gas-sensing property has been realized. Compared with single ZnSnO3 nanotubes and no-matching ZnO/ZnSnO3 nanoarrays gas sensors, it has been proven by x-ray photoelectron spectroscopy and photoluminescence spectrum examination that the as-obtained ZnO/ZnSnO3 sensor showed a greatly increased quantity of active surface electrons with exceptional responses to trace target gases and much lower optimum working temperatures (less than about 170 °C). For example, the as-obtained ZnO/ZnSnO3 sensor exhibited an obvious response and short response/recovery time (less than 10 s) towards trace H2S gas (a detection limit down to 700 ppb). The high responses and dynamic repeatability observed in these sensors reveal that the strategy based on the as-presented electron and hole separation is reliable for improving the gas-sensing properties of semiconductors.

Tunable dielectric properties of mesoporous carbon hollow microspheres via textural properties.

PubMed

Xu, Hailong; Yin, Xiaowei; Li, Zhaochen; Liu, Chenglong; Wang, Zeyu; Li, Minghang; Zhang, Litong; Cheng, Laifei

2018-05-04

In this study, mesoporous carbon hollow microspheres (PCHMs) with tunable textural properties have been prepared through a facile hard template etching method. The PCHMs were characterized by scanning electron microscopy, transmission electron microscopy, x-ray diffraction, Raman spectra, and nitrogen adsorption and desorption systems. Uniform PCHMs with shell thickness ranging from 23 nm to 55 nm are realized. PCHMs with different textural properties can regulate dielectric and electromagnetic (EM) wave absorption effectively. The composite of paraffin wax mixed with 10 wt% PCHMs (the shell thickness of PCHMs is 35 nm) exhibits a minimum coefficient value of -53.8 dB at 8.8 GHz, with a thickness of 3.4 mm. Besides, it is remarkable that the effective absorption bandwidth covers all the X band with as low as a 10 wt% filler ratio, compared with other spherical EM wave absorbers. The excellent EM wave absorption capability of PCHMs can be ascribed to the better impendence matching and strong EM wave attenuation constant based on tunable textural properties. Our results provide a facile strategy to tune dielectric properties of spherical carbon absorbers based on textural properties, and can be extended to other spherical absorbers.

Tunable dielectric properties of mesoporous carbon hollow microspheres via textural properties

NASA Astrophysics Data System (ADS)

Xu, Hailong; Yin, Xiaowei; Li, Zhaochen; Liu, Chenglong; Wang, Zeyu; Li, Minghang; Zhang, Litong; Cheng, Laifei

2018-05-01

In this study, mesoporous carbon hollow microspheres (PCHMs) with tunable textural properties have been prepared through a facile hard template etching method. The PCHMs were characterized by scanning electron microscopy, transmission electron microscopy, x-ray diffraction, Raman spectra, and nitrogen adsorption and desorption systems. Uniform PCHMs with shell thickness ranging from 23 nm to 55 nm are realized. PCHMs with different textural properties can regulate dielectric and electromagnetic (EM) wave absorption effectively. The composite of paraffin wax mixed with 10 wt% PCHMs (the shell thickness of PCHMs is 35 nm) exhibits a minimum coefficient value of -53.8 dB at 8.8 GHz, with a thickness of 3.4 mm. Besides, it is remarkable that the effective absorption bandwidth covers all the X band with as low as a 10 wt% filler ratio, compared with other spherical EM wave absorbers. The excellent EM wave absorption capability of PCHMs can be ascribed to the better impendence matching and strong EM wave attenuation constant based on tunable textural properties. Our results provide a facile strategy to tune dielectric properties of spherical carbon absorbers based on textural properties, and can be extended to other spherical absorbers.

The structure, stability, and electronic properties of ultra-thin BC2N nanotubes: a first-principles study.

PubMed

Wang, Yue; Zhang, Juan; Huang, Gang; Yao, Xinhua; Shao, Qingyi

2014-12-01

Rapid developments of the silicon electronics industry have close to the physical limits and nanotube materials are the ideal materials to replace silicon for the preparation of next generation electronic devices. Boron-carbon-nitrogen nanotubes (BCNNT) can be formed by joining carbon nanotube (CNT) and boron nitride nanotube (BNNT) segments, and BC2N nanotubes have been widely and deeply studied. Here, we employed first-principles calculations based on density function theory (DFT) to study the structure, stability, and electronic properties of ultra thin (4 Å diameter) BC2N nanotubes. Our results showed that the cross sections of BC2N nanotubes can transform from round to oval when CNT and BNNT segments are parallel to the tube axis. It results when the curvature of BNNT segments become larger than CNT segments. Further, we found the stability of BC2N nanotubes is sensitive to the number of B-N bonds, and the phase segregation of BNNT and CNT segments is energetically favored. We also obtained that all (3,3) BC2N nanotubes are semiconductor, whereas (5,0) BC2N nanotubes are conductor when CNT and BNNT segments are perpendicular to the tube axis; and semiconductor when CNT and BNNT segments are parallel to the tube axis. These electronic properties are abnormal when compared to the relative big ones.

When Anatase Nanoparticles Become Bulklike: Properties of Realistic TiO2 Nanoparticles in the 1-6 nm Size Range from All Electron Relativistic Density Functional Theory Based Calculations.

PubMed

Lamiel-Garcia, Oriol; Ko, Kyoung Chul; Lee, Jin Yong; Bromley, Stefan T; Illas, Francesc

2017-04-11

All electron relativistic density functional theory (DFT) based calculations using numerical atom-centered orbitals have been carried out to explore the relative stability, atomic, and electronic structure of a series of stoichiometric TiO 2 anatase nanoparticles explicitly containing up to 1365 atoms as a function of size and morphology. The nanoparticles under scrutiny exhibit octahedral or truncated octahedral structures and span the 1-6 nm diameter size range. Initial structures were obtained using the Wulff construction, thus exhibiting the most stable (101) and (001) anatase surfaces. Final structures were obtained from geometry optimization with full relaxation of all structural parameters using both generalized gradient approximation (GGA) and hybrid density functionals. Results show that, for nanoparticles of a similar size, octahedral and truncated octahedral morphologies have comparable energetic stabilities. The electronic structure properties exhibit a clear trend converging to the bulk values as the size of the nanoparticles increases but with a marked influence of the density functional employed. Our results suggest that electronic structure properties, and hence reactivity, for the largest anatase nanoparticles considered in this study will be similar to those exhibited by even larger mesoscale particles or by bulk systems. Finally, we present compelling evidence that anatase nanoparticles become effectively bulklike when reaching a size of ∼20 nm diameter.

Cross sections for ionization of tetrahydrofuran by protons at energies between 300 and 3000 keV

NASA Astrophysics Data System (ADS)

Wang, Mingjie; Rudek, Benedikt; Bennett, Daniel; de Vera, Pablo; Bug, Marion; Buhr, Ticia; Baek, Woon Yong; Hilgers, Gerhard; Rabus, Hans

2016-05-01

Double-differential cross sections for ionization of tetrahydrofuran by protons with energies from 300 to 3000 keV were measured at the Physikalisch-Technische Bundesanstalt ion accelerator facility. The electrons emitted at angles between 15∘ and 150∘ relative to the ion-beam direction were detected with an electrostatic hemispherical electron spectrometer. Single-differential and total ionization cross sections have been derived by integration. The experimental results are compared to the semiempirical Hansen-Kocbach-Stolterfoht model as well as to the recently reported method based on the dielectric formalism. The comparison to the latter showed good agreement with experimental data in a broad range of emission angles and energies of secondary electrons. The scaling property of ionization cross sections for tetrahydrofuran was also investigated. Compared to molecules of different size, the ionization cross sections of tetrahydrofuran were found to scale with the number of valence electrons at large impact parameters.

A peer-nomination assessment of electronic forms of aggression and victimization.

PubMed

Badaly, Daryaneh; Duong, Mylien T; Ross, Alexandra C; Schwartz, David

2015-10-01

The perpetration and receipt of electronic aggression have largely been assessed with self-report questionnaires. Using a sample of 573 adolescents, the current study compared the psychometric properties of a peer-nomination measure of electronic aggression and victimization to the more widely used self-report approach. Estimates of the reliability, stability, and concordance of peer- and self-report assessments were adequate, mirroring those from research on aggressive exchanges in school. Analyses of validity and utility revealed that peer-nominations, compared to self-reports, provide overlapping and distinct information on adolescents' social, emotional, and academic adjustment. Overall, these findings provide evidence that peer-nominations are a reliable, valid, and useful means for measuring electronic aggression and victimization. Future work will benefit from their incorporation into multi-method assessments. Copyright © 2015 The Foundation for Professionals in Services for Adolescents. Published by Elsevier Ltd. All rights reserved.

Synthesis of reduced graphene oxide-anatase TiO2 nanocomposite and its improved photo-induced charge transfer properties.

PubMed

Wang, Ping; Zhai, Yueming; Wang, Dejun; Dong, Shaojun

2011-04-01

The construction of reduced graphene oxide or graphene oxide with semiconductor has gained more and more attention due to its unexpected optoelectronic and electronic properties. The synthesis of reduced graphene oxide (RGO) or graphene oxide-semiconductor nanocomposite with well-dispersed decorated particles is still a challenge now. Herein, we demonstrate a facile method for the synthesis of graphene oxide-amorphous TiO(2) and reduced graphene oxide-anatase TiO(2) nanocomposites with well-dispersed particles. The as-synthesized samples were characterized by transmission electron microscopy, X-ray diffraction, X-ray photoelectron spectroscopy, UV-Vis absorption spectroscopy, Fourier transform infrared spectrometry, and thermogravimetric analysis. The photovoltaic properties of RGO-anatase TiO(2) were also compared with that of similar sized anatase TiO(2) by transient photovoltage technique, and it was interesting to find that the combination of reduced graphene oxide with anatase TiO(2) will significantly increase the photovoltaic response and retard the recombination of electron-hole pairs in the excited anatase TiO(2).

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

Zhang, Rubing, E-mail: zrb86411680@126.com; Zhang, Yaoyao; Liu, Qiang

TiAl/Nb and TiAl/NiCoCrAl laminate composite sheets with a thickness of 0.4–0.6 mm and dimensions of 150 mm × 100 mm were successfully fabricated by electron beam physical vapor deposition. The microstructures of the sheets were examined, and their mechanical properties were compared with those of TiAl monolithic sheet produced by electron beam physical vapor deposition. Tensile testing was performed at room temperature and 750 °C, and the fracture surfaces were examined by scanning electron microscopy. Among the three microlaminate sheets, the TiAl/NiCoCrAl micro-laminate sheet had the best comprehensive properties at room temperature, and the TiAl/Nb micro-laminate sheet showed the idealmore » high-temperature strength and plasticity at 750 °C. The result was discussed in terms of metal strengthening mechanism. - Highlights: • TiAl-based multilayer foils was fabricated successfully by using EB-PVD method; • The tensile properties and micro-fracture morphologies of the sheet were investigated; • The deformation behavior of the multilayer foils was discussed.« less

Comparison of Three E-Beam Techniques for Electric Field Imaging and Carrier Diffusion Length Measurement on the Same Nanowires.

PubMed

Donatini, F; de Luna Bugallo, Andres; Tchoulfian, Pierre; Chicot, Gauthier; Sartel, Corinne; Sallet, Vincent; Pernot, Julien

2016-05-11

Whereas nanowire (NW)-based devices offer numerous advantages compared to bulk ones, their performances are frequently limited by an incomplete understanding of their properties where surface effect should be carefully considered. Here, we demonstrate the ability to spatially map the electric field and determine the exciton diffusion length in NW by using an electron beam as the single excitation source. This approach is performed on numerous single ZnO NW Schottky diodes whose NW radius vary from 42.5 to 175 nm. The dominant impact of the surface on the NW properties is revealed through the comparison of three different physical quantities recorded on the same NW: electron-beam induced current, cathodoluminescence, and secondary electron signal. Indeed, the space charge region near the Schottky contact exhibits an unusual linear variation with reverse bias whatever the NW radius. On the contrary, the exciton diffusion length is shown to be controlled by the NW radius through surface recombination. This systematic comparison performed on a single ZnO NW demonstrates the power of these complementary techniques in understanding NW properties.

ZnO/TiO2 nanocomposite rods synthesized by microwave-assisted method for humidity sensor application

NASA Astrophysics Data System (ADS)

Ashok, CH.; Venkateswara Rao, K.

2014-12-01

The nanocomposite rods shows well known properties compared with nano structured materials for various applications like light-emitting diodes, electron field emitters, solar cells, optoelectronics, sensors, transparent conductors and fabrication of nano devices. Present paper investigates the properties of ZnO/TiO2 nanocomposite rods. The bi component of ZnO/TiO2 nanocomposite rods was synthesized by microwave-assisted method which is very simple, rapid and uniform in heating. The frequency of microwaves 2.45 GHz was used and temperature maintained 180 °C. Zinc acetate and titanium isopropoxide precursors were used in the preparation. The obtained ZnO/TiO2 nanocomposite rods were annealed at 500 °C and 600 °C. ZnO/TiO2 nanocomposite rods have been characterized by X-ray Diffraction (XRD) for average crystallite size and phase of the composite material, Particle Size Analyser (PSA) for average particle size, Scanning Electron Microscope (SEM) and Transmission Electron Microscope (TEM) for morphology study, Energy Dispersive X-ray Spectrometry (EDX) for elemental analysis, and Thermal Gravimetric and Differential Thermal Analysis (TG-DTA) for thermal property.

The electronic transport properties of defected bilayer sliding armchair graphene nanoribbons

NASA Astrophysics Data System (ADS)

Mohammadi, Amin; Haji-Nasiri, Saeed

2018-04-01

By applying non-equilibrium Green's functions (NEGF) in combination with tight-binding (TB) model, we investigate and compare the electronic transport properties of perfect and defected bilayer armchair graphene nanoribbons (BAGNRs) under finite bias. Two typical defects which are placed in the middle of top layer (i.e. single vacancy (SV) and stone wale (SW) defects) are examined. The results reveal that in both perfect and defected bilayers, the maximum current refers to β-AB, AA and α-AB stacking orders, respectively, since the intermolecular interactions are stronger in them. Moreover it is observed that a SV decreases the current in all stacking orders, but the effects of a SW defect is nearly unpredictable. Besides, we introduced a sequential switching behavior and the effects of defects on the switching performance is studied as well. We found that a SW defect can significantly improve the switching behavior of a bilayer system. Transmission spectrum, band structure, molecular energy spectrum and molecular projected self-consistent Hamiltonian (MPSH) are analyzed subsequently to understand the electronic transport properties of these bilayer devices which can be used in developing nano-scale bilayer systems.

Theoretical investigation of structural, electronic and optical properties of MgxBa1-xS, MgxBa1-xSe and MgxBa1-xTe ternary alloys using DFT based FP-LAPW approach

NASA Astrophysics Data System (ADS)

Bhattacharjee, Rahul; Chattopadhyaya, Surya

2017-11-01

Density functional theory (DFT) based full-potential linearized augmented plane wave (FP-LAPW) methodology has been employed to investigate theoretically the structural, electronic and optical properties of MgxBa1-xS, MgxBa1-xSe and MgxBa1-xTe ternary alloys for 0 ≤ x ≤ 1 in their rock-salt (B1) crystallographic phase. The exchange-correlation potentials for the structural properties have been computed using the Wu-Cohen generalized-gradient approximation (WC-GGA) scheme, while those for the electronic and optical properties have been computed using both the WC-GGA and the recently developed Tran-Blaha modified Becke-Johnson (TB-mBJ) schemes. The thermodynamic stability of all the ternary alloys have been investigated by calculating their respective enthalpy of formation. The atomic and orbital origin of different electronic states in the band structure of the compounds have been identified from the respective density of states (DOS). Using the approach of Zunger and co-workers, the microscopic origin of band gap bowing has been discussed in term of volume deformation, charge exchange and structural relaxation. Bonding characteristics among the constituent atoms of each of the specimens have been discussed from their charge density contour plots. Optical properties of the binary compounds and ternary alloys have been investigated theoretically in terms of their respective dielectric function, refractive index, normal incidence reflectivity and optical conductivity. Several calculated results have been compared with available experimental and other theoretical data.

Feasibility study of an integrated optic switching center. [satellite tracking application

NASA Technical Reports Server (NTRS)

1979-01-01

The design of a high data rate switching center for a satellite tracking station is discussed. The feasibility of a switching network using an integrated switching matrix is assessed. The preferred integrated optical switching scheme was found to be an electro-optic Bragg diffraction switch. To ascertain the advantages of the integrated optics switching center, its properties are compared to those of opto-electronic and to electronics switching networks.

Carbon nanorings with inserted acenes: Breaking symmetry in excited state dynamics

DOE PAGES

Franklin-Mergarejo, R.; Alvarez, D. Ondarse; Tretiak, S.; ...

2016-08-10

Conjugated cycloparaphenylene rings have unique electronic properties being the smallest segments of carbon nanotubes. Their conjugated backbones support delocalized electronic excitations, which dynamics is strongly influenced by cyclic geometry. Here we present a comparative theoretical study of the electronic and vibrational energy relaxation and redistribution in photoexcited cycloparaphenylene carbon nanorings with inserted naphthalene, anthracene, and tetracene units using non-adiabatic excited-state molecular dynamics simulations. Calculated excited state structures reflect modifications of optical selection rules and appearance of low-energy electronic states localized on the acenes due to gradual departure from a perfect circular symmetry. After photoexcitation, an ultrafast electronic energy relaxation tomore » the lowest excited state is observed on the time scale of hundreds of femtoseconds in all molecules studied. Concomitantly, the efficiency of the exciton trapping in the acene raises when moving from naphthalene to anthracene and to tetracene, being negligible in naphthalene, and ~60% and 70% in anthracene and tetracene within the first 500 fs after photoexcitation. Observed photoinduced dynamics is further analyzed in details using induced molecular distortions, delocatization properties of participating electronic states and non-adiabatic coupling strengths. Lastly, our results provide a number of insights into design of cyclic molecular systems for electronic and light-harvesting applications.« less

The excited spin-triplet state of a charged exciton in quantum dots.

PubMed

Molas, M R; Nicolet, A A L; Piętka, B; Babiński, A; Potemski, M

2016-09-14

We report on spectroscopic studies of resonances related to ladder of states of a charged exciton in single GaAlAs/AlAs quantum dot structures. Polarization-resolved photoluminescence, photoluminescence excitation and photon-correlation measurements were performed at low (T  =  4.2 K) temperature also in magnetic field applied in Faraday configuration. The investigated resonances are assigned to three different configurations of a positively charged exciton. Together with a singlet ground state and a conventional triplet state (involving an electron from the ground state electronic s-shell), an excited triplet state, which involved an electron from the excited electronic p-shell was identified in single dots. The appearance of an emission line related to the latter complex is due to a partially suppressed electron relaxation in the investigated dots. An analysis of this emission line allows us to scrupulously determine properties of the excited triplet state and compare them with those of the conventional triplet state. Both triplets exhibit similar patterns of anisotropic fine structure and Zeeman splitting, however their amplitudes significantly differ for those two states. Presented results emphasize the role of the symmetry of the electronic state on the properties of the triplet states of two holes  +  electron excitonic complex.

Structure-Property Relationships in Surface-Modified Ceramics. NATO advanced Science Institutes, Series E: Applied Sciences, Volume 170

DTIC Science & Technology

1989-01-01

channelling and scanning electron microscopy (SEM) of highly oriented pyrolytic graphite ( HOPG ), comparative scratch testing results and some ideas on...electrode graphite , HOPG and carbon fibers also show enhanced wear resistance followoing irradiation (6), the extent of which depends upon the initial...literature dealing with damage effects and physical property changes following neutron irradiation of graphite (single and polycrystalline ) in nuclear

Penta-SiC5 monolayer: A novel quasi-planar indirect semiconductor with a tunable wide band gap

NASA Astrophysics Data System (ADS)

Naseri, Mosayeb

2018-03-01

In this paper, by using of the first principles calculations in the framework of the density functional theory, we systematically investigated the structure, stability, electronic and optical properties of a novel two-dimensional pentagonal monolayer semiconductors namely penta-SiC5 monolayer. Comparing elemental silicon, diamond, and previously reported 2D carbon allotropes, our calculation shows that the predicted penta-SiC5 monolayer has a metastable nature. The calculated results indicate that the predicted monolayer is an indirect semiconductor with a wide band gap of about 2.82 eV by using Heyd-Scuseria-Ernzerhof (HSE06) hybrid functional level of theory which can be effectively tuned by external biaxial strains. The obtained exceptional electronic properties suggest penta-SiC5 monolayer as promising candidates for application in new electronic devices in nano scale.

Suppression of electron overflow in 370-nm InGaN/AlGaN ultraviolet light emitting diodes with different insertion layer thicknesses

NASA Astrophysics Data System (ADS)

Wang, C. K.; Wang, Y. W.; Chiou, Y. Z.; Chang, S. H.; Jheng, J. S.; Chang, S. P.; Chang, S. J.

2017-06-01

In this study, the properties of 370-nm InGaN/AlGaN ultraviolet light emitting diodes (UV LEDs) with different thicknesses of un-doped Al0.3Ga0.7N insertion layer (IL) between the last quantum barrier and electron blocking layer (EBL) have been numerically simulated by Advance Physical Model of Semiconductor Devices (APSYS). The results show that the LEDs using the high Al composition IL can effectively improve the efficiency droop, light output power, and internal quantum efficiency (IQE) compared to the original structure. The improvements of the optical properties are mainly attributed to the energy band discontinuity and offset created by IL, which increase the potential barrier height of conduction band to suppress the electron overflow from the active region to the p-side layer.

Characterization of the α phase nucleation in a two-phase metastable β titanium alloy

NASA Astrophysics Data System (ADS)

Lenain, A.; Clément, N.; Jacques, P. J.; Véron, M.

2005-12-01

Beta titanium alloys are increasingly the best choice for automotive and aerospace applications due to their high performance-to-density ratio. Among these alloys, the TIMETAL Ti-LCB is already used in the automotive industry because it presents excellent mechanical properties and a lower cost compared with other Ti alloys. The current study deals with the characterization of the nucleation and growth of the α phase in several thermomechanical processes, because the distribution and size of the α phase strongly influence the mechanical properties of the resulting microstructures. Several heat treatments were conducted after either cold rolling or annealing. The resulting microstructures were characterized by scanning electron microscopy, transmission electron microscopy, x-ray diffraction, or electron backscatter diffraction. It was observed that the morphology and the volume fraction of the α phase are strongly dependent on the holding temperature, on the heating or cooling rate, and on the β grain size.

Cd in SnO: Probing structural effects on the electronic structure of doped oxide semiconductors through the electric field gradient at the Cd nucleus

NASA Astrophysics Data System (ADS)

Errico, Leonardo A.; Rentería, Mario; Petrilli, Helena M.

2007-04-01

We perform an ab initio study of the electric field gradient (EFG) at the nucleus of Cd impurities at substitutional Sn sites in crystalline SnO. The full-potential linearized-augmented plane wave and the projector augmented wave methods used here allow us to treat the electronic structure of the doped system and the atomic relaxations introduced by the impurities in the host in a fully self-consistent way using a supercell approach in a state-of-the-art way. Effects of the impurity charge state on the electronic and structural properties are also discussed. Since the EFG is a very subtle quantity, its determination is very useful to probe ground-state properties such as the charge density. We show that the EFG is very sensitive to structural relaxations induced by the impurity. Our theoretical predictions are compared with available experimental results.

Electronic and optical properties of Praseodymium trifluoride

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

Saini, Sapan Mohan, E-mail: smsaini.phy@nitrr.ac.in

2014-10-24

We report the role of f- states on electronic and optical properties of Praseodymium trifluoride (PrF{sub 3}) compound. Full potential linearized augmented plane wave (FPLAPW) method with the inclusion of spin orbit coupling has been used. We employed the local spin density approximation (LSDA) and Coulomb-corrected local spin density approximation (LSDA+U). LSDA+U is known for treating the highly correlated 4f electrons properly. Our theoretical investigation shows that LSDA+U approximation reproduce the correct insulating ground state of PrF{sub 3}. On the other hand there is no significant difference of reflectivity calculated by LSDA and LSDA+U. We find that the reflectivity formore » PrF{sub 3} compound stays low till around 7 eV which is consistent with their large energy gaps. Our calculated reflectivity compares well with the experimental data. The results are analyzed in the light of transitions involved.« less

Exchange and correlation energies in silicene illuminated by circularly polarized light

NASA Astrophysics Data System (ADS)

Iurov, Andrii; Gumbs, Godfrey; Huang, Danhong

2017-05-01

Both the exchange and correlation energies due to Coulomb and spin-orbit interactions in a monolayer silicene with a buckled honeycomb lattice are calculated. We use Lindhard formalism for the polarizability. Many-body effects in such Dirac-like materials are studied with an emphasis on the influence of on-site potential difference ? between two sublattices. Our calculations have shown that the presence of an energy bandgap ? leads to a reduced exchange energy, which has some potential applications, such as, tunability of entanglement of electrons for quantum information devices. Since silicene acquires two energy gaps associated with up- and down-pseudospin, we can adjust its electronic properties in a wider range by varying these two bandgaps as compared to graphene. Another way to tune silicene electronic properties is through impurity doping. Our numerical results demonstrate the dependence of exchange and correlation energies on the energy bandgaps, doping and temperature under circularly polarized light.

Ultrastable gold substrates: Properties of a support for high-resolution electron cryomicroscopy of biological specimens

PubMed Central

Russo, Christopher J.; Passmore, Lori A.

2016-01-01

Electron cryomicroscopy (cryo-EM) allows structure determination of a wide range of biological molecules and specimens. All-gold supports improve cryo-EM images by reducing radiation-induced motion and image blurring. Here we compare the mechanical and electrical properties of all-gold supports to amorphous carbon foils. Gold supports are more conductive, and have suspended foils that are not compressed by differential contraction when cooled to liquid nitrogen temperatures. These measurements show how the choice of support material and geometry can reduce specimen movement by more than an order of magnitude during low-dose imaging. We provide methods for fabrication of all-gold supports and preparation of vitrified specimens. We also analyse illumination geometry for optimal collection of high resolution, low-dose data. Together, the support structures and methods herein can improve the resolution and quality of images from any electron cryomicroscope. PMID:26592474

Electronic and structural properties of micro-and nanometre-sized crystalline copper monoxide ceramics investigated by positron annihilation

NASA Astrophysics Data System (ADS)

Druzhkov, A. P.; Gizhevskii, B. A.; Arbuzov, V. L.; Kozlov, E. A.; Shalnov, K. V.; Naumov, S. V.; Perminov, D. A.

2002-09-01

Electronic and structural properties of copper monoxide (CuO) sintered as a common ceramic and nanoceramic are studied by positron annihilation spectroscopy. A CuO nanoceramic with crystallite size ranging from 15 to 90 nm was prepared from a common one by shock-wave loading. It is found that the momentum distribution of valence electrons in CuO is shifted, as compared with metallic copper, towards higher momentum values. This result is related to the effect of the Cu 3d-O 2p hybridization in the Cu-O ionic covalent bond formation. It is found that open volumes, identified mainly as small agglomerates of oxygen vacancies, appear at the nanoceramic crystallite interfaces. The degree of the Cu-O bond covalency decreases locally at the crystallite interfaces because of an oxygen deficit. The nanocrystalline state in CuO is shown to be thermally stable up to 700 K.

Enhanced mechanical properties of hydrothermal carbamated cellulose nanocomposite film reinforced with graphene oxide.

PubMed

Gan, Sinyee; Zakaria, Sarani; Syed Jaafar, Sharifah Nabihah

2017-09-15

Cellulose carbamate (CC) was synthesized via hydrothermal process and mixed with graphene oxide (GO) to form a homogeneous cellulose matrix nanocomposite films. The properties of CC/GO nanocomposite films fabricated using simple solution-mixing method with different GO loadings were studied. Transmission electron microscope analysis showed the exfoliation of self-synthesized GO nanosheets within the CC matrix. X-ray diffraction results confirmed the crystalline structure of CC/GO films as the CC/GO mass ratio increased from 100/0 to 100/4. The mechanical properties of CC/GO film were significantly improved as compared to neat CC film. From thermogravimetric analysis result, the introduction of GO enhanced the thermal stability and carbon yields. The 3D homogeneous porous structures of the CC/GO films were observed under Field emission scanning electron microscope. These improvements in nanocomposite film properties could be confirmed by Fourier transform infrared spectroscopy due to the strong and good interactions between CC and GO. Copyright © 2017 Elsevier Ltd. All rights reserved.

Low-energy Cathodoluminescence for (Oxy)Nitride Phosphors

PubMed Central

Cho, Yujin; Dierre, Benjamin; Sekiguchi, Takashi; Suehiro, Takayuki; Takahashi, Kohsei; Takeda, Takashi; Xie, Rong-Jun; Yamamoto, Yoshinobu; Hirosaki, Naoto

2016-01-01

Nitride and oxynitride (Sialon) phosphors are good candidates for the ultraviolet and visible emission applications. High performance, good stability and flexibility of their emission properties can be achieved by controlling their composition and dopants. However, a lot of work is still required to improve their properties and to reduce the production cost. A possible approach is to correlate the luminescence properties of the Sialon particles with their local structural and chemical environment in order to optimize their growth parameters and find novel phosphors. For such a purpose, the low-voltage cathodoluminescence (CL) microscopy is a powerful technique. The use of electron as an excitation source allows detecting most of the luminescence centers, revealing their luminescence distribution spatially and in depth, directly comparing CL results with the other electron-based techniques, and investigating the stability of their luminescence properties under stress. Such advantages for phosphors characterization will be highlighted through examples of investigation on several Sialon phosphors by low-energy CL. PMID:27911365

Barrier properties of nano silicon carbide designed chitosan nanocomposites.

PubMed

Pradhan, Gopal C; Dash, Satyabrata; Swain, Sarat K

2015-12-10

Nano silicon carbide (SiC) designed chitosan nanocomposites were prepared by solution technique. Fourier transform infrared spectroscopy (FTIR) and X-ray diffraction (XRD) were used for studying structural interaction of nano silicon carbide (SiC) with chitosan. The morphology of chitosan/SiC nanocomposites was investigated by field emission scanning electron microscope (FESEM), and high resolution transmission electron microscope (HRTEM). The thermal stability of chitosan was substantially increased due to incorporation of stable silicon carbide nanopowder. The oxygen permeability of chitosan/SiC nanocomposites was reduced by three folds as compared to the virgin chitosan. The chemical resistance properties of chitosan were enhanced due to the incorporation of nano SiC. The biodegradability was investigated using sludge water. The tensile strength of chitosan/SiC nanocomposites was increased with increasing percentage of SiC. The substantial reduction in oxygen barrier properties in combination with increased thermal stability, tensile strength and chemical resistance properties; the synthesized nanocomposite may be suitable for packaging applications. Copyright © 2015 Elsevier Ltd. All rights reserved.

The effect of Cr substitution on the structural, electronic and magnetic properties of pulsed laser deposited NiFe2O4 thin films

NASA Astrophysics Data System (ADS)

Panwar, Kalpana; Tiwari, Shailja; Bapna, Komal; Heda, N. L.; Choudhary, R. J.; Phase, D. M.; Ahuja, B. L.

2017-01-01

We have studied the structural, electronic and magnetic properties of pulsed laser deposited thin films of Ni1-xCrxFe2O4 (x=0.02 and 0.05) on Si (111) and Si (100) substrates. The films reveal single phase, polycrystalline structure with larger grain size on Si (111) substrate than that on Si (100) substrate. Contrary to the expected inverse spinel structure, x-ray photoemission (XPS) studies reveal the mixed spinel structure. XPS results suggest that Ni and Fe ions exist in 2+ and 3+ states, respectively, and they exist in tetrahedral as well as octahedral sites. The deviation from the inverse spinel leads to modified magnetic properties. It is observed that saturation magnetization drastically drops compared to the expected saturation value for inverse spinel structure. Strain in the films and lattice distortion produced by the Cr doping also appear to influence the magnetic properties.

Zigzag nanoribbons of two-dimensional silicene-like crystals: magnetic, topological and thermoelectric properties.

PubMed

Wierzbicki, Michał; Barnaś, Józef; Swirkowicz, Renata

2015-12-09

The effects of electron-electron and spin-orbit interactions on the ground-state magnetic configuration and on the corresponding thermoelectric and spin thermoelectric properties in zigzag nanoribbons of two-dimensional hexagonal crystals are analysed theoretically. The thermoelectric properties of quasi-stable magnetic states are also considered. Of particular interest is the influence of Coulomb and spin-orbit interactions on the topological edge states and on the transition between the topological insulator and conventional gap insulator states. It is shown that the interplay of both interactions also has a significant impact on the transport and thermoelectric characteristics of the nanoribbons. The spin-orbit interaction also determines the in-plane magnetic easy axis. The thermoelectric properties of nanoribbons with in-plane magnetic moments are compared to those of nanoribbons with edge magnetic moments oriented perpendicularly to their plane. Nanoribbons with ferromagnetic alignment of the edge moments are shown to reveal spin thermoelectricity in addition to the conventional one.

Zero point motion effect on the electronic properties of diamond, trans-polyacetylene and polyethylene

NASA Astrophysics Data System (ADS)

Cannuccia, E.; Marini, A.

2012-09-01

It has been recently shown, using ab-initio methods, that bulk diamond is characterized by a large band-gap renormalization (˜0.6 eV) induced by the electron-phonon interaction. In this work we show that in polymers, compared to bulk materials, the larger amplitude of the atomic vibrations makes the real excitations of the system be composed by entangled electron-phonon states. We prove that these states carry only a fraction of the electronic charge, thus leading, inevitably, to the failure of the electronic picture. The present results cast doubts on the accuracy of purely electronic calculations. They also lead to a critical revision of the state-of-the-art description of carbon-based nanostructures, opening a wealth of potential implications.

From discrete auroral arcs to the magnetospheric generator: numerical model and case study

NASA Astrophysics Data System (ADS)

Lamy, H.; Echim, M.; Cessateur, G.; Simon Wedlund, C.; Gustavsson, B.; Maggiolo, R.; Gunell, H.; Darrouzet, F.; De Keyser, J.

2017-12-01

We discuss an analysis method developed to estimate some of the properties of auroral generators (electron density, ne and temperature, Te), from ionospheric observations of the energy flux of precipitating electrons, e, measured across an auroral arc. The method makes use of a quasi-static magnetosphere-ionosphere coupling model. Assuming that the generator is a magnetospheric plasma interface, one obtains a parametric description of the generator electric field as a function of the kinetic and MHD properties of the interface. This description of the generator is introduced in a stationary M-I coupling model based on the current continuity in the topside ionosphere (Echim et al, 2007). The model is run iteratively for typical values of the magnetospheric ne and Te that are adjusted until the precipitating energy flux ɛ provided by the model at ionospheric altitudes fits the observations. The latter can be provided either in-situ by spacecraft measurements or remotely from optical ground-based observations. The method is illustrated by using the precipitating energy flux observed in-situ by DMSP on April 28, 2001, above a discrete auroral arc. For this particular date we have been able to compare the generator properties determined with our method with actual magnetospheric in-situ data provided by Cluster. The results compare very well and hence validate the method. The methodology is then applied on the energy flux of precipitating electrons estimated from optical images of a discrete auroral arc obtained simultaneously with the CCD cameras of the ALIS (Auroral Large Imaging System) network located in Scandinavia on 5 March 2008 (Simon Wedlund et al, 2013). Tomography-like techniques are used to retrieve the three-dimensional volume emission rates at 4278 Å from which the energy spectra of precipitating magnetospheric electrons can be further derived. These spectra are obtained along and across the arc, with a spatial resolution of approximately 3 km and provide E0, the characteristic energy and ɛ, the total flux energy of precipitating electrons. The generator properties are then estimated using the iterative technique validated with data from the DMSP-Cluster conjunction.

Measurement of the trapping and detrapping properties of polymers in relation with their microstructure

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

Vallayer, B.; Hourquebie, P.; Marsacq, D.

1996-12-31

In the field of Space Charge Physics, the role of electrical traps on space charge behavior and therefore on the breakdown properties has been now well-established. However, the traps in polymers are very difficult to define compared to the case of ceramics for which a lot of studies have been performed. A new specific method for measuring the trapping and detrapping properties of dielectric materials has been developed. This method allows to characterize the electrostatic state of an insulating sample after irradiation by a high energy electron beam. The authors discuss the basis of the method and its general possibilitiesmore » to measure the breakdown relevant parameters as the secondary electron yield for instance. Moreover, the method has been used on several polymers as HDPE and LDPE. The difference of trapping properties between those materials can be explained by microstructure evolutions (crystallinity ratio) due to a difference of the branching rate. This difference of trapping and detrapping properties of these two polymers could be connected to the breakdown behavior of the two materials which is known to be very different.« less

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.

Artificial photosynthetic systems: assemblies of slipped cofacial porphyrins and phthalocyanines showing strong electronic coupling.

PubMed

Satake, Akiharu; Kobuke, Yoshiaki

2007-06-07

This paper reviews selected types of structurally well defined assemblies of porphyrins and phthalocyanines with strong electronic coupling. Face-to-face, head-to-tail, slipped cofacial, and non-parallel dimeric motifs constructed by covalent and non-covalent bonds are compared in the earlier sections. Their molecular orientation, electronic overlap, and absorption and fluorescence properties are discussed with a view towards the development of artificial photosynthetic systems and molecular electronics. Complementary coordination dimers are fully satisfactory in terms of structural stability, orientation factor, pi-electronic overlap, and zero fluorescence quenching. In later sections, several polymeric and macrocyclic porphyrin assemblies constructed by a combination of covalent bonds and complementary coordination bonds are discussed from the viewpoint of light-harvesting antenna functions.

Enhancement of the Optoelectronic Properties of PEDOT: PSS-PbS Nanoparticles Composite Thin Films Through Nanoparticles' Capping Ligand Exchange

NASA Astrophysics Data System (ADS)

García-Gutiérrez, Diana F.; Hernández-Casillas, Laura P.; Sepúlveda-Guzmán, Selene; Vazquez-Rodriguez, Sofia; García-Gutiérrez, Domingo I.

2018-02-01

The influence of the capping ligand on nanoparticles' optical and electronic properties is a topic of great interest currently being investigated by several research groups in different countries. In the present study, PbS nanoparticles originally synthesized with oleic acid, myristic acid and hexanoic acid underwent a ligand exchange process to replace the original carboxylic acid for uc(l)-cysteine as the capping layer, and were thoroughly characterized by means of transmission electron microscopy and its related techniques, such as energy dispersive x-ray spectroscopy and scanning-transmission electron microscopy, and Fourier transform infrared, Raman and x-ray photoelectron spectroscopy. Afterwards, these PbS nanoparticles were dispersed into a poly(3,4-ethylenedioxythiophene):poly(styrenesulfonic acid) (PEDOT:PSS) matrix to fabricate a composite thin film which displayed the optical absorption properties of the PbS nanoparticles and the electrical transport properties of the PEDOT:PSS matrix, in order to evaluate the impact of the nanoparticles' capping ligand on the optoelectronic properties of the fabricated composite thin films. Composite thin films with PbS nanoparticles showing uc(l)-cysteine as the capping layer displayed clear photoresponse and a threefold increment in their conductivities compared to pristine PEDOT:PSS. The properties of PEDOT:PSS, known as a hole transport layer in most organic photovoltaic devices, were enhanced by adding PbS nanoparticles with different capping ligands, producing a promising composite material for optoelectronic applications by proper selection of the nanoparticles' capping layer.

Study of structural, elastic, electronic and optical properties of seven SrZrO{sub 3} phases: First-principles calculations

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

Liu, Qi-Jun, E-mail: dianerliu@yahoo.com.cn; Liu, Zheng-Tang; Feng, Li-Ping

2012-12-15

On the plane-wave ultrasoft pseudopotential technique based on the first-principles density functional theory (DFT), we calculated the structural, elastic, electronic and optical properties of the seven different phases of SrZrO{sub 3}. The obtained ground-state properties are in good agreement with previous experiments and calculations, which indicate that the most stable phase is orthorhombic Pnma structure. Seven phases of SrZrO{sub 3} are mechanically stable with cubic, tetragonal and orthorhombic structures. The mechanical and thermodynamic properties have been obtained by using the Voigt-Reuss-Hill approach and Debye-Grueneisen model. The electronic structures and optical properties are obtained and compared with the available experimental andmore » theoretical data. - Graphical abstract: Energy versus volume of seven phases SrZrO{sub 3} shows the Pnma phase has the minimum ground-state energy. Highlights: Black-Right-Pointing-Pointer We calculated the physical and chemical properties of seven SrZrO{sub 3} polymorphs. Black-Right-Pointing-Pointer The order of stability is Pnma>Imma>Cmcm>I4/mcm>P4/mbm>P4mm>Pm3-bar m. Black-Right-Pointing-Pointer The most stable phase is orthorhombic Pnma structure. Black-Right-Pointing-Pointer Seven phases of SrZrO{sub 3} are mechanically stable. Black-Right-Pointing-Pointer The relationship between n and {rho}{sub m} is n=1+0.18{rho}{sub m}.« less

Colligative thermoelectric transport properties in n-type filled CoSb{sub 3} determined by guest electrons in a host lattice

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

Lim, Young Soo, E-mail: yslim@pknu.ac.kr, E-mail: wsseo@kicet.re.kr, E-mail: pmoka@lgchem.com; Park, Kwan-Ho; Tak, Jang Yeul

2016-03-21

Among many kinds of thermoelectric materials, CoSb{sub 3} has received exceptional attention for automotive waste heat recovery. Its cage structure provides an ideal framework for the realization of phonon-glass electron-crystal strategy, and there have been numerous reports on the enhanced thermoelectric performance through the independent control of the thermal and electrical conductivity by introducing fillers into its cage sites. Herein, we report colligative thermoelectric transport properties in n-type CoSb{sub 3} from the viewpoint of “guest electrons in a host lattice.” Both the Seebeck coefficient and the charge transport properties are fundamentally determined by the concentration of the guest electrons, whichmore » are mostly donated by the fillers, in the conduction band of the host CoSb{sub 3}. Comparing this observation to our previous results, colligative relations for both the Seebeck coefficient and the mobility were deduced as functions of the carrier concentration, and thermoelectric transport constants were defined to predict the power factor in filled CoSb{sub 3}. This discovery not only increases the degree of freedom for choosing a filler but also provides the predictability of power factor in designing and engineering the n-type filled CoSb{sub 3} materials.« less

Electronic properties of graphene nano-flakes: energy gap, permanent dipole, termination effect, and Raman spectroscopy.

PubMed

Singh, Sandeep Kumar; Neek-Amal, M; Peeters, F M

2014-02-21

The electronic properties of graphene nano-flakes (GNFs) with different edge passivation are investigated by using density functional theory. Passivation with F and H atoms is considered: C(N(c)) X(N(x)) (X = F or H). We studied GNFs with 10 < Nc < 56 and limit ourselves to the lowest energy configurations. We found that: (i) the energy difference Δ between the highest occupied molecular orbital and the lowest unoccupied molecular orbital decreases with Nc, (ii) topological defects (pentagon and heptagon) break the symmetry of the GNFs and enhance the electric polarization, (iii) the mutual interaction of bilayer GNFs can be understood by dipole-dipole interaction which were found sensitive to the relative orientation of the GNFs, (iv) the permanent dipoles depend on the edge terminated atom, while the energy gap is independent of it, and (v) the presence of heptagon and pentagon defects in the GNFs results in the largest difference between the energy of the spin-up and spin-down electrons which is larger for the H-passivated GNFs as compared to F-passivated GNFs. Our study shows clearly the effect of geometry, size, termination, and bilayer on the electronic properties of small GNFs. This study reveals important features of graphene nano-flakes which can be detected using Raman spectroscopy.

Spin-polarized structural, elastic, electronic and magnetic properties of half-metallic ferromagnetism in V-doped ZnSe

NASA Astrophysics Data System (ADS)

Monir, M. El Amine.; Baltache, H.; Murtaza, G.; Khenata, R.; Ahmed, Waleed K.; Bouhemadou, A.; Omran, S. Bin; Seddik, T.

2015-01-01

Based on first principles spin-polarized density functional theory, the structural, elastic electronic and magnetic properties of Zn1-xVxSe (for x=0.25, 0.50, 0.75) in zinc blende structure have been studied. The investigation was done using the full-potential augmented plane wave method as implemented in WIEN2k code. The exchange-correlation potential was treated with the generalized gradient approximation PBE-GGA for the structural and elastic properties. Moreover, the PBE-GGA+U approximation (where U is the Hubbard correlation terms) is employed to treat the "d" electrons properly. A comparative study between the band structures, electronic structures, total and partial densities of states and local moments calculated within both GGA and GGA+U schemes is presented. The analysis of spin-polarized band structure and density of states shows the half-metallic ferromagnetic character and are also used to determine s(p)-d exchange constants N0α (conduction band) and N0β (valence band) due to Se(4p)-V(3d) hybridization. It has been clearly evidence that the magnetic moment of V is reduced from its free space change value of 3 μB and the minor atomic magnetic moment on Zn and Se are generated.

Electron-plasmon and electron-phonon satellites in the angle-resolved photoelectron spectra of n -doped anatase TiO2

NASA Astrophysics Data System (ADS)

Caruso, Fabio; Verdi, Carla; Poncé, Samuel; Giustino, Feliciano

2018-04-01

We develop a first-principles approach based on many-body perturbation theory to investigate the effects of the interaction between electrons and carrier plasmons on the electronic properties of highly doped semiconductors and oxides. Through the evaluation of the electron self-energy, we account simultaneously for electron-plasmon and electron-phonon coupling in theoretical calculations of angle-resolved photoemission spectra, electron linewidths, and relaxation times. We apply this methodology to electron-doped anatase TiO2 as an illustrative example. The simulated spectra indicate that electron-plasmon coupling in TiO2 underpins the formation of satellites at energies comparable to those of polaronic spectral features. At variance with phonons, however, the energy of plasmons and their spectral fingerprints depends strongly on the carrier concentration, revealing a complex interplay between plasmon and phonon satellites. The electron-plasmon interaction accounts for approximately 40% of the total electron-boson interaction strength, and it is key to improve the agreement with measured quasiparticle spectra.

Electron acceptor redox potential globally regulates transcriptomic profiling in Shewanella decolorationis S12

NASA Astrophysics Data System (ADS)

Lian, Yingli; Yang, Yonggang; Guo, Jun; Wang, Yan; Li, Xiaojing; Fang, Yun; Gan, Lixia; Xu, Meiying

2016-08-01

Electron acceptor redox potential (EARP) was presumed to be a determining factor for microbial metabolism in many natural and engineered processes. However, little is known about the potentially global effects of EARP on bacteria. In this study, we compared the physiological and transcriptomic properties of Shewanella decolorationis S12 respiring with different EARPs in microbial electrochemical systems to avoid the effects caused by the other physicochemical properties of real electron acceptor. Results showed that the metabolic activities of strain S12 were nonlinear responses to EARP. The tricarboxylic acid cycle for central carbon metabolism was down-regulated while glyoxylate shunt was up-regulated at 0.8 V compared to 0.2 and -0.2 V, which suggested that EARP is an important but not the only determinant for metabolic pathways of strain S12. Moreover, few cytochrome c genes were differentially expressed at different EARPs. The energy intensive flagella assembly and assimilatory sulfur metabolism pathways were significantly enriched at 0.8 V, which suggested strain S12 had stronger electrokinesis behavior and oxidative stress-response at high EARP. This study provides the first global information of EARP regulations on microbial metabolism, which will be helpful for understanding microorganism respiration.

High-harmonic generation from an atomically thin semiconductor [Observation of high harmonics from an atomically thin semiconductor

DOE PAGES

Liu, Hanzhe; Li, Yilei; You, Yong Sing; ...

2016-11-14

High-harmonic generation (HHG) in bulk solids permits the exploration of materials in a new regime of strong fields and attosecond timescales. The generation process has been discussed in the context of strongly driven electron dynamics in single-particle bands. Two-dimensional materials exhibit distinctive electronic properties compared to the bulk that could significantly modify the HHG process, including different symmetries, access to individual valleys and enhanced many-body interactions. Here we demonstrate non-perturbative HHG from a monolayer MoS 2 crystal, with even and odd harmonics extending to the 13th order. The even orders are predominantly polarized perpendicular to the pump and are compatiblemore » with the anomalous transverse intraband current arising from the material’s Berry curvature, while the weak parallel component suggests the importance of interband transitions. The odd harmonics exhibit a significant enhancement in efficiency per layer compared to the bulk, which is attributed to correlation effects. In conclusion, the combination of strong many-body Coulomb interactions and widely tunable electronic properties in two-dimensional materials offers a new platform for attosecond physics.« less

Investigation of Microstructure and Mechanical Properties of ECAP-Processed AM Series Magnesium Alloy

NASA Astrophysics Data System (ADS)

Gopi, K. R.; Nayaka, H. Shivananda; Sahu, Sandeep

2016-09-01

Magnesium alloy Mg-Al-Mn (AM70) was processed by equal channel angular pressing (ECAP) at 275 °C for up to 4 passes in order to produce ultrafine-grained microstructure and improve its mechanical properties. ECAP-processed samples were characterized for microstructural analysis using optical microscopy, scanning electron microscopy, and transmission electron microscopy. Microstructural analysis showed that, with an increase in the number of ECAP passes, grains refined and grain size reduced from an average of 45 to 1 µm. Electron backscatter diffraction analysis showed the transition from low angle grain boundaries to high angle grain boundaries in ECAP 4 pass sample as compared to as-cast sample. The strength and hardness values an showed increasing trend for the initial 2 passes of ECAP processing and then started decreasing with further increase in the number of ECAP passes, even though the grain size continued to decrease in all the successive ECAP passes. However, the strength and hardness values still remained quite high when compared to the initial condition. This behavior was found to be correlated with texture modification in the material as a result of ECAP processing.

Theoretical investigation of M@Pb122- and M@Sn122- Zintl clusters (M = Lrn+, Lun+, La3+, Ac3+ and n = 0, 1, 2, 3).

PubMed

Joshi, Meenakshi; Chandrasekar, Aditi; Ghanty, Tapan K

2018-06-06

The positions of lawrencium (Lr), lutetium (Lu), actinium (Ac) and lanthanum (La) in the periodic table have been a controversial topic for quite some time. According to studies carried out by different groups with their justifications, these elements may potentially be placed in the d-block, p-block or all four in a 15 element f-block. The present work looks into this issue from a new perspective, which involves encapsulation of these four elements into Zintl ion clusters, Pb122- and Sn122-, followed by the determination of the structural, thermodynamic and electronic properties of these endohedral M@Pb122- and M@Sn122- clusters (M = Lrn+, Lun+ with n = 0, 1, 2, 3) using first principles based density functional theory (DFT). These parameters are compared with similar clusters encapsulated La3+ and Ac3+ ions in order to seek out similarities and differences to draw conclusions about their placement in the periodic table. For the first time the structural, energetic, and electronic properties of these metal atom/ion encapsulated Pb122- and Sn122- clusters have been investigated thoroughly. Structural parameters such as bond distances, geometry and symmetry, electronic properties viz. the density of states, the molecular orbital ordering, the electron localization function, bond critical point properties and charge distributions have been analyzed. Additionally, the thermodynamic property of the binding energy during the encapsulation process has also been calculated. All M@Pb12+ and M@Sn12+ (M = Lr and Lu) clusters form stable 18 bonding electron magic number systems with shell closing. They show negative values of binding energy and relatively large HOMO-LUMO energy gaps indicating the stability of such clusters. All the calculated parameters for Lr encapsulated clusters closely match with the corresponding calculated parameters of Lu encapsulated clusters, confirming the similarity between Lr and Lu metal atoms in various oxidation states, though their atomic ground state valence electronic configurations are different. The effect of spin orbit coupling has also been investigated using the ZORA approach. It is interesting to discover that La and Ac showed striking similarities to Lr and Lu with respect to all the properties investigated and have formed a stable 18-electron system.

Mechanical and wear properties of aluminum coating prepared by cold spraying

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

Yusof, Siti Nurul Akmal, E-mail: em-leo277@yahoo.com; Manap, Abreeza, E-mail: Abreeza@uniten.edu.my; Afandi, Nurfanizan Mohd

In this study, aluminum (Al) powders were deposited onto Al substrates using cold spray to form a coating. The main objective is to investigate and compare the microstructure, mechanical and wear properties of Al coating to that of the Al substrate. The microstructure of the coating and substrate were observed using Scanning Electron Microscope (SEM). Hardness was evaluated using the Vickers Hardness test and wear properties were investigated using a pin-on-disk wear test machine. The elemental composition of the coating and substrate was determined using Energy-dispersive X-ray spectroscopy (EDX). Results showed that the friction coefficient and specific wear rate decreasedmore » while wear rate increased linearly with increasing load. It was found that the coating exhibit slightly better mechanical and wear properties compared to the substrate.« less

Many-body Green’s function theory for electron-phonon interactions: Ground state properties of the Holstein dimer

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

Säkkinen, Niko; Leeuwen, Robert van; Peng, Yang

2015-12-21

We study ground-state properties of a two-site, two-electron Holstein model describing two molecules coupled indirectly via electron-phonon interaction by using both exact diagonalization and self-consistent diagrammatic many-body perturbation theory. The Hartree and self-consistent Born approximations used in the present work are studied at different levels of self-consistency. The governing equations are shown to exhibit multiple solutions when the electron-phonon interaction is sufficiently strong, whereas at smaller interactions, only a single solution is found. The additional solutions at larger electron-phonon couplings correspond to symmetry-broken states with inhomogeneous electron densities. A comparison to exact results indicates that this symmetry breaking is stronglymore » correlated with the formation of a bipolaron state in which the two electrons prefer to reside on the same molecule. The results further show that the Hartree and partially self-consistent Born solutions obtained by enforcing symmetry do not compare well with exact energetics, while the fully self-consistent Born approximation improves the qualitative and quantitative agreement with exact results in the same symmetric case. This together with a presented natural occupation number analysis supports the conclusion that the fully self-consistent approximation describes partially the bipolaron crossover. These results contribute to better understanding how these approximations cope with the strong localizing effect of the electron-phonon interaction.« less

On the nature of high field charge transport in reinforced silicone dielectrics: Experiment and simulation

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

Huang, Yanhui, E-mail: huangy12@rpi.edu; Schadler, Linda S.

The high field charge injection and transport properties in reinforced silicone dielectrics were investigated by measuring the time-dependent space charge distribution and the current under dc conditions up to the breakdown field and were compared with the properties of other dielectric polymers. It is argued that the energy and spatial distribution of localized electronic states are crucial in determining these properties for polymer dielectrics. Tunneling to localized states likely dominates the charge injection process. A transient transport regime arises due to the relaxation of charge carriers into deep traps at the energy band tails and is successfully verified by amore » Monte Carlo simulation using the multiple-hopping model. The charge carrier mobility is found to be highly heterogeneous due to the non-uniform trapping. The slow moving electron packet exhibits a negative field dependent drift velocity possibly due to the spatial disorder of traps.« less

Tribological properties of graphene oxide and carbon spheres as lubricating additives

NASA Astrophysics Data System (ADS)

Song, Haojie; Wang, Zhiqiang; Yang, Jin

2016-10-01

The purpose of this paper was to investigate the tribological properties of carbon materials with various morphologies [i.e., graphene oxide (GO) and carbon spheres (CSs)] utilized as lubricating additives on a ball-plate tribotester. The morphology and spectroscopy characterization of GO and CSs were investigated by scanning electron microscopy, transmission electron microscopy, Fourier transform infrared spectrometry, and thermogravimetric analysis. Friction and wear properties of the sunflower seed oil filled with GO and CSs were investigated by using a MS-T3000 ball-on-disk apparatus. Results show that the sunflower seed oil containing 0.3 wt% GO nanosheets exhibited a substantial diminution in friction and wear compared with the 3.0 wt% CSs as sunflower seed oil additives. Formation of low-shear strength tribofilms containing GO and its self-lubricating behavior was the key factor in reduction of the friction and prevention from wear and deformation. In addition, friction mechanism of CSs was also discussed.

Elemental, morphological, structural, optical, and magnetic properties of erbium doped ZnO nanoparticles

NASA Astrophysics Data System (ADS)

Poornaprakash, B.; Chalapathi, U.; Purusottam Reddy, B.; Prabhakar Vattikuti, S. V.; Siva Pratap Reddy, M.; Park, Si-Hyun

2018-03-01

The sensible tuning of the structural, optical, and magnetic properties of ZnO nanoparticles (NPs) with suitable doping can enhance their applicability in diverse fields. In this study, we synthesized ZnO NPs with Er (0-4 at%) doping and their elemental, structural, optical, and magnetic properties were studied. Both field emission scanning electron microscopy (FESEM) and high resolution transmission electron microscopy (HRTEM) studies of the suspensions consist of hexagonal shaped NPs. All the prepared NPs exhibited hexagonal phase as demonstrated by powder x-ray diffraction studies. A blue shift was observed in the Er doped ZnO NPs compared to pure ZnO, indicating the increased optical bandgap. Vibrating sample magnetometer studies exhibited the pure ZnO NPs was typical diamagnetic feature whereas all the Er doped ZnO NPs were paramagnetic feature at 300 K. This is the first paramagnetic report on Er doped ZnO NPs.

Levers for Thermoelectric Properties in Titania-Based Ceramics

NASA Astrophysics Data System (ADS)

Backhaus-Ricoult, Monika; Rustad, James R.; Vargheese, Deenamma; Dutta, Indrajit; Work, Kim

2012-06-01

While the beneficial impact of nanostructural engineering on thermoelectric performance has been demonstrated for many semiconducting materials (SiGe, skutterudites, PbTe2, etc.), no significant advantages have been reported for oxide nanomaterials. In this study, titania is used as a model material to compare the impact of grain size, doping and substitution, second-phase nanodispersion, and crystallographic defects on the electronic and thermal properties. It is shown that the lattice thermal conductivity can be most efficiently reduced by high densities of crystallographic planar defects in the Magnéli phases, while modification of grain size or introduction of second phases on length scales of 20 nm to 100 nm introduces only minor improvement. For the electronic properties, donor dopants such as niobium provide improvement of the power factor, but are not able to compete with the enhanced carrier concentration that is reached through oxygen vacancy introduction.

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

Degtyarenko, N. N.; Mazur, E. A., E-mail: eugen-mazur@mail.ru

The structural, electronic, phonon, and other characteristics of the normal phases of phosphorus hydrides with stoichiometry PH{sub k} are analyzed. The properties of the initial substance, namely, diphosphine are calculated. In contrast to phosphorus hydrides with stoichiometry PH{sub 3}, a quasi-two-dimensional phosphorus-stabilized lattice of metallic hydrogen can be formed in this substance during hydrostatic compression at a high pressure. The formed structure with H–P–H elements is shown to be locally stable in phonon spectrum, i.e., to be metastable. The properties of diphosphine are compared with the properties of similar structures of sulfur hydrides.

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

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

ELECTRONIC SPECTRA OF AZA-AROMATICS IN POLYMER MATRICES.

DTIC Science & Technology

The absorption and fluorescence of acridine, phenazine , their cations, and phenazine -di-N-oxide were studied in polymer matrices. The correspondence...spectral properties are compared. The extent of solid solvent perturbation on spectral location and bandwidth is illustrated for acridine and phenazine

Mechanical, morphological and structural properties of cellulose nanofibers reinforced epoxy composites.

PubMed

Saba, N; Mohammad, F; Pervaiz, M; Jawaid, M; Alothman, O Y; Sain, M

2017-04-01

Present study, deals about isolation and characterization of cellulose nanofibers (CNFs) from the Northern Bleached Softwood Kraft (NBSK) pulp, fabrication by hand lay-up technique and characterization of fabricated epoxy nanocomposites at different filler loadings (0.5%, 0.75%, 1% by wt.). The effect of CNFs loading on mechanical (tensile, impact and flexural), morphological (scanning electron microscope and transmission electron microscope) and structural (XRD and FTIR) properties of epoxy composites were investigated. FTIR analysis confirms the introduction of CNFs into the epoxy matrix while no considerable change in the crystallinity and diffraction peaks of epoxy composites were observed by the XRD patterns. Additions of CNFs considerably enhance the mechanical properties of epoxy composites but a remarkable improvement is observed for 0.75% CNFs as compared to the rest epoxy nanocomposites. In addition, the electron micrographs revealed the perfect distribution and dispersion of CNFs in the epoxy matrix for the 0.75% CNFs/epoxy nanocomposites, while the existence of voids and agglomerations were observed beyond 0.75% CNFs filler loadings. Overall results analysis clearly revealed that the 0.75% CNFs filler loading is best and effective with respect to rest to enhance the mechanical and structural properties of the epoxy composites. Copyright © 2017 Elsevier B.V. All rights reserved.

Experimental and Quantum-Chemical Study of Electronically Excited States of Protolytic Isovanillin Species

NASA Astrophysics Data System (ADS)

Vusovich, O. V.; Tchaikovskaya, O. N.; Sokolova, I. V.; Vasil'eva, N. Yu.

2014-05-01

Methods of electronic spectroscopy and quantum chemistry are used to compare protolytic vanillin and isovanillin species. Three protolytic species: anion, cation, and neutral are distinguished in the ground state of the examined molecules. Vanillin and isovanillin in the ground state in water possess identical spectral characteristics: line positions and intensities in the absorption spectra coincide. Minima of the electrostatic potential demonstrate that the deepest isomer minimum is observed on the carbonyl oxygen atom. However, investigations of the fluorescence spectra show that the radiative properties of isomers differ. An analysis of results of quantum-chemical calculations demonstrate that the long-wavelength ππ* transition in the vanillin absorption spectra is formed due to electron charge transfer from the phenol part of the molecule to oxygen atoms of the methoxy and carbonyl groups, and in the isovanillin absorption spectra, it is formed only on the oxygen atom of the methoxy group. The presence of hydroxyl and carbonyl groups in the structure of the examined molecules leads to the fact that isovanillin in the ground S0 state, the same as vanillin, possesses acidic properties, whereas in the excited S1 state, they possess basic properties. A comparison of the рKа values of aqueous solutions demonstrates that vanillin possesses stronger acidic and basic properties in comparison with isovanillin.

CERES: An ab initio code dedicated to the calculation of the electronic structure and magnetic properties of lanthanide complexes.

PubMed

Calvello, Simone; Piccardo, Matteo; Rao, Shashank Vittal; Soncini, Alessandro

2018-03-05

We have developed and implemented a new ab initio code, Ceres (Computational Emulator of Rare Earth Systems), completely written in C++11, which is dedicated to the efficient calculation of the electronic structure and magnetic properties of the crystal field states arising from the splitting of the ground state spin-orbit multiplet in lanthanide complexes. The new code gains efficiency via an optimized implementation of a direct configurational averaged Hartree-Fock (CAHF) algorithm for the determination of 4f quasi-atomic active orbitals common to all multi-electron spin manifolds contributing to the ground spin-orbit multiplet of the lanthanide ion. The new CAHF implementation is based on quasi-Newton convergence acceleration techniques coupled to an efficient library for the direct evaluation of molecular integrals, and problem-specific density matrix guess strategies. After describing the main features of the new code, we compare its efficiency with the current state-of-the-art ab initio strategy to determine crystal field levels and properties, and show that our methodology, as implemented in Ceres, represents a more time-efficient computational strategy for the evaluation of the magnetic properties of lanthanide complexes, also allowing a full representation of non-perturbative spin-orbit coupling effects. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Carbon Fiber Biocompatibility for Implants

PubMed Central

Petersen, Richard

2016-01-01

Carbon fibers have multiple potential advantages in developing high-strength biomaterials with a density close to bone for better stress transfer and electrical properties that enhance tissue formation. As a breakthrough example in biomaterials, a 1.5 mm diameter bisphenol-epoxy/carbon-fiber-reinforced composite rod was compared for two weeks in a rat tibia model with a similar 1.5 mm diameter titanium-6-4 alloy screw manufactured to retain bone implants. Results showed that carbon-fiber-reinforced composite stimulated osseointegration inside the tibia bone marrow measured as percent bone area (PBA) to a great extent when compared to the titanium-6-4 alloy at statistically significant levels. PBA increased significantly with the carbon-fiber composite over the titanium-6-4 alloy for distances from the implant surfaces of 0.1 mm at 77.7% vs. 19.3% (p < 10−8) and 0.8 mm at 41.6% vs. 19.5% (p < 10−4), respectively. The review focuses on carbon fiber properties that increased PBA for enhanced implant osseointegration. Carbon fibers acting as polymer coated electrically conducting micro-biocircuits appear to provide a biocompatible semi-antioxidant property to remove damaging electron free radicals from the surrounding implant surface. Further, carbon fibers by removing excess electrons produced from the cellular mitochondrial electron transport chain during periods of hypoxia perhaps stimulate bone cell recruitment by free-radical chemotactic influences. In addition, well-studied bioorganic cell actin carbon fiber growth would appear to interface in close contact with the carbon-fiber-reinforced composite implant. Resulting subsequent actin carbon fiber/implant carbon fiber contacts then could help in discharging the electron biological overloads through electrochemical gradients to lower negative charges and lower concentration. PMID:26966555

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.

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.

A 25% tannic acid solution as a root canal irrigant cleanser: a scanning electron microscope study.

PubMed

Bitter, N C

1989-03-01

A scanning electron microscope was used to evaluate the cleansing properties of a 25% tannic acid solution on the dentinal surface in the pulp chamber of endodontically prepared teeth. This was compared with the amorphous smear layer of the canal with the use of hydrogen peroxide and sodium hypochlorite solution as an irrigant. The tannic acid solution removed the smear layer more effectively than the regular cleansing agent.

Flexible probe for measuring local conductivity variations in Li-ion electrode films

NASA Astrophysics Data System (ADS)

Hardy, Emilee; Clement, Derek; Vogel, John; Wheeler, Dean; Mazzeo, Brian

2018-04-01

Li-ion battery performance is governed by electronic and ionic properties of the battery. A key metric that characterizes Li-ion battery cell performance is the electronic conductivity of the electrodes, which are metal foils with thin coatings of electrochemically active materials. To accurately measure the spatial variation of electronic conductivity of these electrodes, a micro-four-line probe (μ4LP) was designed and used to non-destructively measure the properties of commercial-quality Li-ion battery films. This previous research established that the electronic conductivity of film electrodes is not homogeneous throughout the entirety of the deposited film area. In this work, a micro-N-line probe (μNLP) and a flexible micro-flex-line probe (μFLP) were developed to improve the non-destructive micro-scale conductivity measurements that we can take. These devices were validated by comparing test results to that of the predecessor, the micro-four-line probe (μ4LP), on various commercial-quality Li-ion battery electrodes. Results show that there is significant variation in conductivity on a millimeter and even micrometer length scale through the electrode film. Compared to the μ4LP, the μNLP and μFLP also introduce additional measurement configuration possibilities, while providing a more robust design. Researchers and manufacturers can use these probes to identify heterogeneity in their electrodes during the fabrication process, which will lead to the development of better batteries.

Characterization of Electron Beam Free-Form Fabricated 2219 Aluminum and 316 Stainless Steel

NASA Technical Reports Server (NTRS)

Ekrami, Yasamin; Forth, Scott C.; Waid, Michael C.

2011-01-01

Researchers at NASA Langley Research Center have developed an additive manufacturing technology for ground and future space based applications. The electron beam free form fabrication (EBF3) is a rapid metal fabrication process that utilizes an electron beam gun in a vacuum environment to replicate a CAD drawing of a part. The electron beam gun creates a molten pool on a metal substrate, and translates with respect to the substrate to deposit metal in designated regions through a layer additive process. Prior to demonstration and certification of a final EBF3 part for space flight, it is imperative to conduct a series of materials validation and verification tests on the ground in order to evaluate mechanical and microstructural properties of the EBF3 manufactured parts. Part geometries of EBF3 2219 aluminum and 316 stainless steel specimens were metallographically inspected, and tested for strength, fatigue crack growth, and fracture toughness. Upon comparing the results to conventionally welded material, 2219 aluminum in the as fabricated condition demonstrated a 30% and 16% decrease in fracture toughness and ductility, respectively. The strength properties of the 316 stainless steel material in the as deposited condition were comparable to annealed stainless steel alloys. Future fatigue crack growth tests will integrate various stress ranges and maximum to minimum stress ratios needed to fully characterize EBF3 manufactured specimens.

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.

Estimation of water diffusion coefficient into polycarbonate at different temperatures using numerical simulation

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

Nasirabadi, P. Shojaee; Jabbari, M.; Hattel, J. H.

2016-06-08

Nowadays, many electronic systems are exposed to harsh conditions of relative humidity and temperature. Mass transport properties of electronic packaging materials are needed in order to investigate the influence of moisture and temperature on reliability of electronic devices. Polycarbonate (PC) is widely used in the electronics industry. Thus, in this work the water diffusion coefficient into PC is investigated. Furthermore, numerical methods used for estimation of the diffusion coefficient and their assumptions are discussed. 1D and 3D numerical solutions are compared and based on this, it is shown how the estimated value can be different depending on the choice ofmore » dimensionality in the model.« less

Machining and characterization of self-reinforced polymers

NASA Astrophysics Data System (ADS)

Deepa, A.; Padmanabhan, K.; Kuppan, P.

2017-11-01

This Paper focuses on obtaining the mechanical properties and the effect of the different machining techniques on self-reinforced composites sample and to derive the best machining method with remarkable properties. Each sample was tested by the Tensile and Flexural tests, fabricated using hot compaction test and those loads were calculated. These composites are machined using conventional methods because of lack of advanced machinery in most of the industries. The advanced non-conventional methods like Abrasive water jet machining were used. These machining techniques are used to get the better output for the composite materials with good mechanical properties compared to conventional methods. But the use of non-conventional methods causes the changes in the work piece, tool properties and more economical compared to the conventional methods. Finding out the best method ideal for the designing of these Self Reinforced Composites with and without defects and the use of Scanning Electron Microscope (SEM) analysis for the comparing the microstructure of the PP and PE samples concludes our process.

Trends on band alignments: Validity of Anderson's rule in SnS2- and SnSe2-based van der Waals heterostructures

NASA Astrophysics Data System (ADS)

Koda, Daniel S.; Bechstedt, Friedhelm; Marques, Marcelo; Teles, Lara K.

2018-04-01

Van der Waals (vdW) heterostructures are promising candidates for building blocks in novel electronic and optoelectronic devices with tailored properties, since their electronic action is dominated by the band alignments upon their contact. In this work, we analyze 10 vdW heterobilayers based on tin dichalcogenides by first-principles calculations. Structural studies show that all systems are stable, and that commensurability leads to smaller interlayer distances. Using hybrid functional calculations, we derive electronic properties and band alignments for all the heterosystems and isolated two-dimensional (2D) crystals. Natural band offsets are derived from calculated electron affinities and ionization energies of 11 freestanding 2D crystals. They are compared with band alignments in true heterojunctions, using a quantum mechanical criterion, and available experimental data. For the hBN/SnSe 2 system, we show that hBN suffers an increase in band gap, while leaving almost unchanged the electronic properties of SnSe2. Similarly, MX2 (M = Mo, W; X = S, Se) over SnX2 preserve the natural discontinuities from each side of the heterobilayer. Significant charge transfer occurs in junctions with graphene, which becomes p-doped and forms an Ohmic contact with SnX2. Zirconium and hafnium dichalcogenides display stronger interlayer interactions, leading to larger shifts in band alignments with tin dichalcogenides. Significant orbital overlap is found, which creates zero conduction band offset systems. The validity of the Anderson electron affinity rule is discussed. Failures of this model are traced back to interlayer interaction, band hybridization, and quantum dipoles. The systematic work sheds light on interfacial engineering for future vdW electronic and optoelectronic devices.

{bold {ital Ab initio}} studies of the structural and electronic properties of solid cubane

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

Richardson, S.L.; Martins, J.L.

1998-12-01

In this paper, we report {ital ab initio} calculation of the structural and electronic properties of solid cubane (s-C{sub 8}H{sub 8}) in the local-density approximation. By using an {ital ab initio} constant pressure extended molecular dynamics method with variable cell shape proposed by Wentzcovitch, Martins, and Price, we compute a lattice parameter {ital a} and a bond angle {alpha} for the rhombohedral Bravais lattice and compare it with experimental x-ray data. We obtain bond lengths for the mononuclear C{sub 8}H{sub 8} unit of basis atoms, as well as a density of states and heat of formation. {copyright} {ital 1998} {italmore » The American Physical Society}« less

Quantitative Electron Tomography of Rubber Composites

NASA Astrophysics Data System (ADS)

Staniewicz, Lech; Vaudey, Thomas; Degrandcourt, Christophe; Couty, Marc; Gaboriaud, Fabien; Midgley, Paul

2014-06-01

Rubber composite materials have many applications, one example being tyre manufacture. The presence of a filler material in the composite (such as carbon black or silica) causes its mechanical properties to differ in several ways when compared to pure rubber such as viscoelastic behaviour (the Payne effect), increased tensile strength and improved wear resistance. To fully understand these properties, it is necessary to characterise how the filler material is organised on the nanoscale. Using composite materials representative of those found in tyres, this work illustrates the use of electron tomography and machine learning methods as tools to describe the percolation behaviour of the filler; in this case, we focus on the largest proportion of particles absorbed into one single object as a function of particle spacing.

Graphene nanoplate-MnO2 composites for supercapacitors: a controllable oxidation approach.

PubMed

Huang, Huajie; Wang, Xin

2011-08-01

Graphene nanoplate-MnO(2) composites have been synthesized by oxidising part of the carbon atoms in the framework of graphene nanoplates at ambient temperature. The composites were characterized by means of X-ray diffraction (XRD), Raman spectroscopy, scanning electron microscopy (SEM), transmission electron microscopy (TEM), X-ray photoelectron spectroscopy (XPS) and cyclic voltammetry (CV). It was found that the oxidation extent of the carbon atoms in the graphene framework in these composites was dependent on the reaction time, which also influenced their microstructure, morphology and electrochemical properties. Compared with MnO(2) nanolamellas, the nanocomposite prepared with a reaction time of 3 h reveals better electrochemical properties as a supercapacitor electrode material. This journal is © The Royal Society of Chemistry 2011

Optical properties of LiGaS2: an ab initio study and spectroscopic ellipsometry measurement

NASA Astrophysics Data System (ADS)

Atuchin, V. V.; Lin, Z. S.; Isaenko, L. I.; Kesler, V. G.; Kruchinin, V. N.; Lobanov, S. I.

2009-11-01

Electronic and optical properties of lithium thiogallate crystal, LiGaS2, have been investigated by both experimental and theoretical methods. The plane-wave pseudopotential method based on DFT theory has been used for band structure calculations. The electronic parameters of Ga 3d orbitals have been corrected by the DFT+U methods to be consistent with those measured with x-ray photoemission spectroscopy. Evolution of optical constants of LiGaS2 over a wide spectral range was determined by developed first-principles theory and dispersion curves were compared with optical parameters defined by spectroscopic ellipsometry in the photon energy range 1.2-5.0 eV. Good agreement has been achieved between theoretical and experimental results.

Properties of magnetic iron oxides used as materials for wastewater treatment

NASA Astrophysics Data System (ADS)

Matei, E.; Predescu, A.; Vasile, E.; Predescu, A.

2011-07-01

The paper describes the properties of some nanopowders obtained by coprecipitation and used as adsorbent for wastewater treatment. The Fe3O4 and γ-Fe2O3 nanopowders were obtained using iron salts and NaOH as precipitation agents. D-sorbitol was used to prevent the agglomeration between the nanoparticles. The particle size and distribution were detected using a transmission electron microscopy (TEM) and a scanning electron microscope (SEM) equipped with dispersive analyze system in X radiation energy (EDS). The structure of the iron oxide nanoparticles was characterized by X-ray powder diffraction. Thus, the nanoparticles were characterized and compare in terms of particle size and chemical composition and used for adsorption studies in order to removal hexavalent chromium from waste waters.

Structure factor and radial distribution function of some liquid lanthanides using charged hard sphere

NASA Astrophysics Data System (ADS)

Patel, H. P.; Sonvane, Y. A.; Thakor, P. B.

2017-05-01

The structure factor S(q) and radial distribution function g(r) play vital role to study the various structural properties like electronic, dynamic, magnetic etc. The present paper deals with the structural studies of foresaid properties using our newly constructed parameter free model potential with the Charged Hard Sphere (CHS) approximation. The local field correction due to Sarkar et al. is used to incorporate exchange and correlation among the conduction electrons in dielectric screening. Here we report the S(q) and g(r) for some liquid lanthanides viz: La, Ce, Pr, Nd and Eu. Present computed results are compared with the available experimental data. Lastly we found that our parameter free model potential successfully explains the structural propertiesof4fliquidlanthanides.

Electron-Beam Irradiation Effect on Thermal and Mechanical Properties of Nylon-6 Nanocomposite Fibers Infused with Diamond and Diamond Coated Carbon Nanotubes

NASA Astrophysics Data System (ADS)

Imam, Muhammad A.; Jeelani, Shaik; Rangari, Vijaya K.; Gome, Michelle G.; Moura, Esperidiana. A. B.

2016-02-01

Nylon-6 is an engineering plastic with excellent properties and processability, which are essential in several industrial applications. The addition of filler such as diamond (DN) and diamond coated carbon nanotubes (CNTs) to form molded composites may increase the range of Nylon-6 applications due to the resulting increase in strength. The effects of electron-beam irradiation on these thermoplastic nanocomposites are either increase in the cross-linking or causes chain scission. In this study, DN-coated CNTs were synthesized using the sonochemical technique in the presence of cationic surfactant cetyltrimethyl ammonium bromide (CTAB). The DN-coated CNTs nanoparticles and diamond nanoparticles were then introduced into Nylon-6 polymer through a melt extrusion process to form nanocomposite fibers. They were further tested for their mechanical (Tensile) and thermal properties (thermogravimetric analysis (TGA), differential scanning calorimetry (DSC)). These composites were further exposed to the electron-beam (160kGy, 132kGy and 99kGy) irradiation using a 1.5MeV electron-beam accelerator, at room temperature, in the presence of air and tested for their thermal and mechanical properties. The best ultimate tensile strength was found to be 690MPa and 864MPa irradiated at 132 for DN/CNTs/Nylon-6 and Diamond/Nylon-6 nanocomposite fiber as compared to 346MPa and 321MPa for DN/CNTs/Nylon-6 and Diamond/Nylon-6 nanocomposite fiber without irradiation. The neat Nylon-6 tensile strength was 240MPa. These results are consistent with the activation energy calculated from TGA graphs. DSC analysis result shows that the slight increase in glass transition temperature (Tg) and decrease in melting temperature (Tm) which was expected from high electron-beam radiation dose.

Modulating optical properties of graphene oxide: role of prominent functional groups.

PubMed

Johari, Priya; Shenoy, Vivek B

2011-09-27

To modulate the electronic and optical properties of graphene oxide via controlled deoxidation, a proper understanding of the role of the individual functional group in determining these properties is required. We, therefore, have performed ab initio density functional theory based calculations to study the electronic and optical properties of model structures of graphene oxide with different coverages and compositions. In particular, we considered various concentrations of major functional groups like epoxides, hydroxyls, and carbonyls, which mainly consititute the graphene oxide and the reduced graphene oxide. Our calculated electron energy loss spectra (EELS) demonstrate the π plasmon peak to be less sensitive, while π + σ plasmon is found to have a significant blue shift of about 1.0-3.0 eV, when the concentration of epoxy and hydroxyl functional groups in graphene oxide vary from 25% to 75%. However, the increase in carbonyl groups in the center of the graphene sheet creates holes, which lead to the red shift of the EELS. In the case of 37.5% of oxygen-to-carbon ratio, we find the π plasmon peak to be shifted by roughly 1.0 eV as compared to that of the pristine graphene. Our results agree well with the experimental findings which suggest a blue shift in the EELS of graphene oxide and an absorption feature due to a π electron transition of the carbonyl groups at a lower energy than that of epoxy and hydroxyl groups. We also show that the increase in the width of the hole created by the carbonyl groups significantly decreases the optical gap and opens the band gap, and thus, we argue that reduced graphene oxide with mostly carbonyl groups could be a useful material for developing tunable opto-electronic nanodevices. © 2011 American Chemical Society

Singlet and triplet excitons and charge polarons in cycloparaphenylenes. A density functional theory study

DOE PAGES

Liu, Jin; Adamska, Lyudmyla; Doorn, Stephen K.; ...

2015-05-14

Conformational structure and the electronic properties of various electronic excitations in cycloparaphenylenes (CPPs) are calculated using hybrid Density Functional Theory (DFT). The results demonstrate that wavefunctions of singlet and triplet excitons as well as the positive and negative polarons remain fully delocalized in CPPs. In contrast, these excitations in larger CPP molecules become localized on several phenyl rings, which are locally planarized, while the undeformed ground state geometry is preserved on the rest of the hoop. As evidenced by the measurements of bond-length alternation and dihedral angles, localized regions show stronger hybridization between neighboring bonds and thus enhanced electronic communication.more » This effect is even more significant in the smaller hoops, where phenyl rings have strong quinoid character in the ground state. Thus, upon excitation, electron–phonon coupling leads to the self-trapping of the electronic wavefunction and release of energy from fractions of an eV up to two eVs, depending on the type of excitation and the size of the hoop. The impact of such localization on electronic and optical properties of CPPs is systematically investigated and compared with the available experimental measurements.« less

A theoretical-electron-density databank using a model of real and virtual spherical atoms.

PubMed

Nassour, Ayoub; Domagala, Slawomir; Guillot, Benoit; Leduc, Theo; Lecomte, Claude; Jelsch, Christian

2017-08-01

A database describing the electron density of common chemical groups using combinations of real and virtual spherical atoms is proposed, as an alternative to the multipolar atom modelling of the molecular charge density. Theoretical structure factors were computed from periodic density functional theory calculations on 38 crystal structures of small molecules and the charge density was subsequently refined using a density model based on real spherical atoms and additional dummy charges on the covalent bonds and on electron lone-pair sites. The electron-density parameters of real and dummy atoms present in a similar chemical environment were averaged on all the molecules studied to build a database of transferable spherical atoms. Compared with the now-popular databases of transferable multipolar parameters, the spherical charge modelling needs fewer parameters to describe the molecular electron density and can be more easily incorporated in molecular modelling software for the computation of electrostatic properties. The construction method of the database is described. In order to analyse to what extent this modelling method can be used to derive meaningful molecular properties, it has been applied to the urea molecule and to biotin/streptavidin, a protein/ligand complex.

Controlling the Charge State and Redox Properties of Supported Polyoxometalates via Soft Landing of Mass Selected Ions

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

Gunaratne, Kalupathirannehelage Don D.; Johnson, Grant E.; Andersen, Amity

2014-12-04

We investigate the controlled deposition of Keggin polyoxometalate (POM) anions, PMo12O403- and PMo12O402-, onto different self-assembled monolayer (SAM) surfaces via soft landing of mass-selected ions. Utilizing in situ infrared reflection absorption spectroscopy (IRRAS), ex situ cyclic voltammetry (CV) and electronic structure calculations, we examine the structure and charge retention of supported multiply-charged POM anions and characterize the redox properties of the modified surfaces. SAMs of alkylthiol (HSAM), perfluorinated alkylthiol (FSAM), and alkylthiol terminated with NH3+ functional groups (NH3+SAM) are chosen as model substrates for soft landing to examine the factors which influence the immobilization and charge retention of multiply chargedmore » anionic molecules. The distribution of charge states of POMs on different SAM surfaces are determined by comparing the IRRAS spectra with vibrational spectra calculated using density functional theory (DFT). In contrast to the results obtained previously for multiply charged cations, soft landed anions are found to retain charge on all three SAM surfaces. This charge retention is attributed to the substantial electron binding energy of the POM anions. Investigation of redox properties by CV reveals that, while surfaces prepared by soft landing exhibit similar features to those prepared by adsorption of POM from solution, the soft landed POM2- has a pronounced shift in oxidation potential compared to POM3- for one of the redox couples. These results demonstrate that ion soft landing is uniquely suited for precisely controlled preparation of substrates with specific electronic and chemical properties that cannot be achieved using conventional deposition techniques.« less

Ab initio study of thermoelectric properties of doped SnO{sub 2} superlattices

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

Borges, P.D., E-mail: pdborges@gmail.com; Silva, D.E.S.; Castro, N.S.

2015-11-15

Transparent conductive oxides, such as tin dioxide (SnO{sub 2}), have recently shown to be promising materials for thermoelectric applications. In this work we studied the thermoelectric properties of Fe-, Sb- and Zn-uniformly doping and co-doping SnO{sub 2}, as well as of Sb and Zn planar (or delta)-doped layers in SnO{sub 2} forming oxide superlattices (SLs). Based on the semiclassical Boltzmann transport equations (BTE) in conjunction with ab initio electronic structure calculations, the Seebeck coefficient (S) and figure of merit (ZT) are obtained for these systems, and are compared with available experimental data. The delta doping approach introduces a remarkable modificationmore » in the electronic structure of tin dioxide, when compared with the uniform doping, and colossal values for ZT are predicted for the delta-doped oxide SLs. This result is a consequence of the two-dimensional electronic confinement and the strong anisotropy introduced by the doped planes. In comparison with the uniformly doped systems, our predictions reveal a promising use of delta-doped SnO{sub 2} SLs for enhanced S and ZT, which emerge as potential candidates for thermoelectric applications. - Graphical abstract: Band structure and Figure of merit for SnO2:Sb superlattice along Z direction, P. D. Borges, D. E. S. Silva, N. S. Castro, C. R. Ferreira, F. G. Pinto, J. Tronto and L. Scolfaro, Ab initio study of thermoelectric properties of doped SnO2 superlattices. - Highlights: • Thermoelectric properties of SnO{sub 2}-based alloys and superlattices. • High figure of merit is predicted for planar-doped SnO{sub 2} superlattices. • Nanotechnology has an important role for the development of thermoelectric devices.« less

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.

Macroscopic Electrical Wires from Vapor Deposited Poly(3,4-ethylenedioxythiophene).

PubMed

Koch, Lukas; Polek, Anna; Rudd, Sam; Evans, Drew

2017-01-11

Conducting polymers represent a field of materials innovation that bridges the properties of metals (electrical conduction) with those of traditional polymers (mechanical flexibility). Although electronic properties have been studied, minimal attention is given to their mechanical properties such as tensile strength. This study presents macroscopic wires made from the vapor phase polymerization of poly(3,4-ethylenedioxythiophene) using triblock copolymers as a molecular template. These macroscopic wires are conductive (up to 5 × 10 4 S/m), and possess tensile properties (Young's modulus ∼1.1 GPa; tensile strength ∼90 MPa) comparable to commercially available polymers (Nylon-6 and poly(methyl methacrylate)), without need for nonconductive mechanical fillers.

Density functional theory and phytochemical study of Pistagremic acid

NASA Astrophysics Data System (ADS)

Ullah, Habib; Rauf, Abdur; Ullah, Zakir; Fazl-i-Sattar; Anwar, Muhammad; Shah, Anwar-ul-Haq Ali; Uddin, Ghias; Ayub, Khurshid

2014-01-01

We report here for the first time a comparative theoretical and experimental study of Pistagremic acid (P.A). We have developed a theoretical model for obtaining the electronic and spectroscopic properties of P.A. The simulated data showed nice correlation with the experimental data. The geometric and electronic properties were simulated at B3LYP/6-31 G (d, p) level of density functional theory (DFT). The optimized geometric parameters of P.A were found consistent with those from X-ray crystal structure. Differences of about 0.01 and 0.15 Å in bond length and 0.19-1.30° degree in the angles, respectively; were observed between the experimental and theoretical data. The theoretical vibrational bands of P.A were found to correlate with the experimental IR spectrum after a common scaling factor of 0.963. The experimental and predicted UV-Vis spectra (at B3LYP/6-31+G (d, p)) have 36 nm differences. This difference from experimental results is because of the condensed phase nature of P.A. Electronic properties such as Ionization Potential (I.P), Electron Affinities (E.A), co-efficient of highest occupied molecular orbital (HOMO), co-efficient of lowest unoccupied molecular orbital (LUMO) of P.A were estimated for the first time however, no correlation can be made with experiment. Inter-molecular interaction and its effect on vibrational (IR), electronic and geometric parameters were simulated by using Formic acid as model for hydrogen bonding in P.A.

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.).

Pertinent parameters in photo-generation of electrons: Comparative study of anatase-based nano-TiO2 suspensions.

PubMed

Martel, D; Guerra, A; Turek, P; Weiss, J; Vileno, B

2016-04-01

In the field of solar fuel cells, the development of efficient photo-converting semiconductors remains a major challenge. A rational analysis of experimental photocatalytic results obtained with material in colloïdal suspensions is needed to access fundamental knowledge required to improve the design and properties of new materials. In this study, a simple system electron donor/nano-TiO2 is considered and examined via spin scavenging electron paramagnetic resonance as well as a panel of analytical techniques (composition, optical spectroscopy and dynamic light scattering) for selected type of nano-TiO2. Independent variables (pH, electron donor concentration and TiO2 amount) have been varied and interdependent variables (aggregate size, aggregate surface vs. volume and acid/base groups distribution) are discussed. This work shows that reliable understanding involves thoughtful combination of interdependent parameters, whereas the specific surface area seems not a pertinent parameter. The conclusion emphasizes the difficulty to identify the key features of the mechanisms governing photocatalytic properties in nano-TiO2. Copyright © 2016 Elsevier Inc. All rights reserved.

Mechanical, electronic, and thermodynamic properties of zirconium carbide from first-principles calculations

NASA Astrophysics Data System (ADS)

Yang, Xiao-Yong; Lu, Yong; Zheng, Fa-Wei; Zhang, Ping

2015-11-01

Mechanical, electronic, and thermodynamic properties of zirconium carbide have been systematically studied using the ab initio calculations. The calculated equilibrium lattice parameter, bulk modulus, and elastic constants are all well consistent with the experimental data. The electronic band structure indicates that the mixture of C 2p and Zr 4d and 4p orbitals around the Fermi level makes a large covalent contribution to the chemical bonds between the C and Zr atoms. The Bader charge analysis suggests that there are about 1.71 electrons transferred from each Zr atom to its nearest C atom. Therefore, the Zr-C bond displays a mixed ionic/covalent character. The calculated phonon dispersions of ZrC are stable, coinciding with the experimental measurement. A drastic expansion in the volume of ZrC is seen with increasing temperature, while the bulk modulus decreases linearly. Based on the calculated phonon dispersion curves and within the quasi-harmonic approximation, the temperature dependence of the heat capacities is obtained, which gives a good description compared with the available experimental data. Project supported by the National Natural Science Foundation of China (Grant No. 51071032).

Bi-anchoring organic sensitizers of type D-(π-A)2 comprising thiophene-2-acetonitrile as π-spacer and malonic acid as electron acceptor for dye sensitized solar cell applications

NASA Astrophysics Data System (ADS)

Reddy, Gachumale Saritha; Ramkumar, Sekar; Asiri, Abdullah M.; Anandan, Sambandam

2015-06-01

Two new bi-anchoring organic sensitizers of type D-(π-A)2 comprising the identical π-spacer (thiophene-2-acetonitrile) and electron acceptor (malonic acid) but different aryl amine as electron donors (diphenylamine and carbazole) were synthesized, characterized and fabricated metal free dye-sensitized solar cell devices. The intra molecular charge transfer property and electrochemical property of these dyes were investigated by molecular absorption, emission, cyclic voltammetric experiments and in addition, quantum chemical calculation studies were performed to provide sufficient driving force for the electron injection into the conduction band of TiO2 which leads to efficient charge collection. Among the fabricated devices, carbazole based device exhibits high current conversion efficiency (η = 4.7%) with a short circuit current density (JSC) 15.3 mA/cm2, an open circuit photo voltage (VOC) of 0.59 V and a fill factor of 0.44 under AM 1.5 illumination (85 mW/cm2) compared to diphenylamine based device.

Comparing Charge Transport in Oligonucleotides: RNA:DNA Hybrids and DNA Duplexes.

PubMed

Li, Yuanhui; Artés, Juan M; Qi, Jianqing; Morelan, Ian A; Feldstein, Paul; Anantram, M P; Hihath, Joshua

2016-05-19

Understanding the electronic properties of oligonucleotide systems is important for applications in nanotechnology, biology, and sensing systems. Here the charge-transport properties of guanine-rich RNA:DNA hybrids are compared to double-stranded DNA (dsDNA) duplexes with identical sequences. The conductance of the RNA:DNA hybrids is ∼10 times higher than the equivalent dsDNA, and conformational differences are determined to be the primary reason for this difference. The conductance of the RNA:DNA hybrids is also found to decrease more rapidly than dsDNA when the length is increased. Ab initio electronic structure and Green's function-based density of states calculations demonstrate that these differences arise because the energy levels are more spatially distributed in the RNA:DNA hybrid but that the number of accessible hopping sites is smaller. These combination results indicate that a simple hopping model that treats each individual guanine as a hopping site is insufficient to explain both a higher conductance and β value for RNA:DNA hybrids, and larger delocalization lengths must be considered.

Diverse and tunable electronic structures of single-layer metal phosphorus trichalcogenides for photocatalytic water splitting

NASA Astrophysics Data System (ADS)

Liu, Jian; Li, Xi-Bo; Wang, Da; Lau, Woon-Ming; Peng, Ping; Liu, Li-Min

2014-02-01

The family of bulk metal phosphorus trichalcogenides (APX3, A = MII, M_{0.5}^IM_{0.5}^{III}; X = S, Se; MI, MII, and MIII represent Group-I, Group-II, and Group-III metals, respectively) has attracted great attentions because such materials not only own magnetic and ferroelectric properties, but also exhibit excellent properties in hydrogen storage and lithium battery because of the layered structures. Many layered materials have been exfoliated into two-dimensional (2D) materials, and they show distinct electronic properties compared with their bulks. Here we present a systematical study of single-layer metal phosphorus trichalcogenides by density functional theory calculations. The results show that the single layer metal phosphorus trichalcogenides have very low formation energies, which indicates that the exfoliation of single layer APX3 should not be difficult. The family of single layer metal phosphorus trichalcogenides exhibits a large range of band gaps from 1.77 to 3.94 eV, and the electronic structures are greatly affected by the metal or the chalcogenide atoms. The calculated band edges of metal phosphorus trichalcogenides further reveal that single-layer ZnPSe3, CdPSe3, Ag0.5Sc0.5PSe3, and Ag0.5In0.5PX3 (X = S and Se) have both suitable band gaps for visible-light driving and sufficient over-potentials for water splitting. More fascinatingly, single-layer Ag0.5Sc0.5PSe3 is a direct band gap semiconductor, and the calculated optical absorption further convinces that such materials own outstanding properties for light absorption. Such results demonstrate that the single layer metal phosphorus trichalcogenides own high stability, versatile electronic properties, and high optical absorption, thus such materials have great chances to be high efficient photocatalysts for water-splitting.

Properties of natural rubber/attapulgite composites prepared by latex compounding method: Effect of filler loading

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

Muttalib, Siti Nadzirah Abdul, E-mail: sitinadzirah.amn@gmail.com; Othman, Nadras, E-mail: srnadras@usm.my; Ismail, Hanafi, E-mail: ihanafi@usm.my

This paper reports on the effect of filler loading on properties of natural rubber (NR)/attapulgite (ATP) composites. The NR/ATP composites were prepared by latex compounding method. It is called as masterbatch. The masterbatch was subsequently added to the NR through melt mixing process. The vulcanized NR/ATP composites were subjected to mechanical, swelling and morphological tests. All the results were compared with NR/ATP composites prepared by conventional system. The composites from masterbatch method showed better results compared to composites prepared by conventional method. They have higher tensile properties, elongation at break and tear strength. The images captured through scanning electron microscopymore » test revealed the improvement of tensile strength in masterbatch NR/ATP composites. It can be seen clearly that masterbatch NR/ATP have better filler dispersion compared to conventional method NR/ATP composites.« less

Mechanical properties of graphene oxides.

PubMed

Liu, Lizhao; Zhang, Junfeng; Zhao, Jijun; Liu, Feng

2012-09-28

The mechanical properties, including the Young's modulus and intrinsic strength, of graphene oxides are investigated by first-principles computations. Structural models of both ordered and amorphous graphene oxides are considered and compared. For the ordered graphene oxides, the Young's modulus is found to vary from 380 to 470 GPa as the coverage of oxygen groups changes, respectively. The corresponding variations in the Young's modulus of the amorphous graphene oxides with comparable coverage are smaller at 290-430 GPa. Similarly, the ordered graphene oxides also possess higher intrinsic strength compared with the amorphous ones. As coverage increases, both the Young's modulus and intrinsic strength decrease monotonically due to the breaking of the sp(2) carbon network and lowering of the energetic stability for the ordered and amorphous graphene oxides. In addition, the band gap of the graphene oxide becomes narrower under uniaxial tensile strain, providing an efficient way to tune the electronic properties of graphene oxide-based materials.

An in-plane magnetic chiral dichroism approach for measurement of intrinsic magnetic signals using transmitted electrons

PubMed Central

Song, Dongsheng; Tavabi, Amir H.; Li, Zi-An; Kovács, András; Rusz, Ján; Huang, Wenting; Richter, Gunther; Dunin-Borkowski, Rafal E.; Zhu, Jing

2017-01-01

Electron energy-loss magnetic chiral dichroism is a powerful technique that allows the local magnetic properties of materials to be measured quantitatively with close-to-atomic spatial resolution and element specificity in the transmission electron microscope. Until now, the technique has been restricted to measurements of the magnetic circular dichroism signal in the electron beam direction. However, the intrinsic magnetization directions of thin samples are often oriented in the specimen plane, especially when they are examined in magnetic-field-free conditions in the transmission electron microscope. Here, we introduce an approach that allows in-plane magnetic signals to be measured using electron magnetic chiral dichroism by selecting a specific diffraction geometry. We compare experimental results recorded from a cobalt nanoplate with simulations to demonstrate that an electron magnetic chiral dichroism signal originating from in-plane magnetization can be detected successfully. PMID:28504267

Measurement of mass stopping power of chitosan polymer loaded with TiO2 for relativistic electron interaction

NASA Astrophysics Data System (ADS)

Babu, S. Ramesh; Badiger, N. M.; Karidurgannavar, M. Y.; Varghese, Jolly. G.

2018-04-01

The Mass Stopping Power (MSP) of relativistic electrons in chitosan loaded with TiO2 of different proportions has been measured by recording the spectrum of internal conversion electrons. The internal conversion electrons of energies 614 keV from Cs137, 942 keV and 1016 keV from Bi207 source are allowed to pass through chitosan-TiO2 alloy and transmitted electrons are detected with a Si (Li) detector coupled to an 8 K multichannel analyzer. By knowing the energies of incident electrons and transmitted electrons, the energy loss and the MSP are determined. Thus measured MSP values of the alloys are compared with the values calculated using Braggs additivity rule. The disagreement between theory and experiment is found to increases with increasing TiO2 concentration in chitosan, indicating the influence of chemical environment in the properties of such polymeric membrane.

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.

Effects of gamma ray and electron beam irradiation on the mechanical, thermal, structural and physicochemical properties of poly (ether-block-amide) thermoplastic elastomers.

PubMed

Murray, Kieran A; Kennedy, James E; McEvoy, Brian; Vrain, Olivier; Ryan, Damien; Cowman, Richard; Higginbotham, Clement L

2013-01-01

Both gamma ray and electron beam irradiation are widely used as a means of medical device sterilisation. However, it is known that the radiation produced by both processes can lead to undesirable changes within biomedical polymers. The main objective of this research was to conduct a comparative study on the two key radiosterilisation methods (gamma ray and electron beam) in order to identify the more detrimental process in terms of the mechanical, structural, chemical and thermal properties of a common biomedical grade polymer. Poly (ether-block-amide) (PEBA) was prepared by injection moulding ASTM testing specimens and these were exposed to an extensive range of irradiation doses (5-200 kGy) in an air atmosphere. The effect of varying the irradiation dose concentration on the resultant PEBA properties was apparent. For instance, the tensile strength, percentage elongation at break and shore D hardness can be increased/decreased by controlling the aforementioned criteria. In addition, it was observed that the stiffness of the material increased with incremental irradiation doses as anticipated. Melt flow index demonstrated a dramatic increase in the melting strength of the material indicating a sharp increase in molecular weight. Conversely, modulated differential scanning calorimetry established that there were no significant alterations to the thermal transitions. Noteworthy trends were observed for the dynamic frequency sweeps of the material, where the crosslink density increased according to an increase in electron beam irradiation dose. Trans-vinylene unsaturations and the carbonyl group concentration increased with an increment in irradiation dose for both processes when observed by FTIR. The relationship between the irradiation dose rate, mechanical properties and the subsequent surface properties of PEBA material is further elucidated throughout this paper. This study revealed that the gamma irradiation process produced more adverse effects in the PEBA material in contrast to the electron beam irradiation process. Copyright © 2012 Elsevier Ltd. All rights reserved.

Current-voltage characteristics of a cathodic plasma contactor with discharge chamber for application in electrodynamic tether propulsion

NASA Astrophysics Data System (ADS)

Xie, Kan; Martinez, Rafael A.; Williams, John D.

2014-04-01

This paper focuses on the net electron-emission current as a function of bias voltage of a plasma source that is being used as the cathodic element in a bare electrodynamic tether system. An analysis is made that enables an understanding of the basic issues determining the current-voltage (C-V) behaviour. This is important for the efficiency of the electrodynamic tether and for low impedance performance without relying on the properties of space plasma for varying orbital altitudes, inclinations, day-night cycles or the position of the plasma contactor relative to the wake of the spacecraft. The cathodic plasma contactor considered has a cylindrical discharge chamber (10 cm in diameter and ˜11 cm in length) and is driven by a hollow cathode. Experiments and a 1D spherical model are both used to study the contactor's C-V curves. The experiments demonstrate how the cathodic contactor would emit electrons into space for anode voltages in the range of 25-40 V, discharge currents in the range of 1-2.5 A, and low xenon gas flows of 2-4 sccm. Plasma properties are measured and compared with (3 A) and without net electron emission. A study of the dependence of relevant parameters found that the C-V behaviour strongly depends on electron temperature, initial ion energy and ion emission current at the contactor exit. However, it depended only weakly on ambient plasma density. The error in the developed model compared with the experimental C-V curves is within 5% at low electron-emission currents (0-2 A). The external ionization processes and high ion production rate caused by the discharge chamber, which dominate the C-V behaviour at electron-emission currents over 2 A, are further highlighted and discussed.

Microstructures and Mechanical Properties of Co-Cr Dental Alloys Fabricated by Three CAD/CAM-Based Processing Techniques

PubMed Central

Kim, Hae Ri; Jang, Seong-Ho; Kim, Young Kyung; Son, Jun Sik; Min, Bong Ki; Kim, Kyo-Han; Kwon, Tae-Yub

2016-01-01

The microstructures and mechanical properties of cobalt-chromium (Co-Cr) alloys produced by three CAD/CAM-based processing techniques were investigated in comparison with those produced by the traditional casting technique. Four groups of disc- (microstructures) or dumbbell- (mechanical properties) specimens made of Co-Cr alloys were prepared using casting (CS), milling (ML), selective laser melting (SLM), and milling/post-sintering (ML/PS). For each technique, the corresponding commercial alloy material was used. The microstructures of the specimens were evaluated via X-ray diffractometry, optical and scanning electron microscopy with energy-dispersive X-ray spectroscopy, and electron backscattered diffraction pattern analysis. The mechanical properties were evaluated using a tensile test according to ISO 22674 (n = 6). The microstructure of the alloys was strongly influenced by the manufacturing processes. Overall, the SLM group showed superior mechanical properties, the ML/PS group being nearly comparable. The mechanical properties of the ML group were inferior to those of the CS group. The microstructures and mechanical properties of Co-Cr alloys were greatly dependent on the manufacturing technique as well as the chemical composition. The SLM and ML/PS techniques may be considered promising alternatives to the Co-Cr alloy casting process. PMID:28773718

Electronic Structure Calculation of Permanent Magnets using the KKR Green's Function Method

NASA Astrophysics Data System (ADS)

Doi, Shotaro; Akai, Hisazumi

2014-03-01

Electronic structure and magnetic properties of permanent magnetic materials, especially Nd2Fe14B, are investigated theoretically using the KKR Green's function method. Important physical quantities in magnetism, such as magnetic moment, Curie temperature, and anisotropy constant, which are obtained from electronics structure calculations in both cases of atomic-sphere-approximation and full-potential treatment, are compared with past band structure calculations and experiments. The site preference of heavy rare-earth impurities are also evaluated through the calculation of formation energy with the use of coherent potential approximations. Further, the development of electronic structure calculation code using the screened KKR for large super-cells, which is aimed at studying the electronic structure of realistic microstructures (e.g. grain boundary phase), is introduced with some test calculations.

GAGG:ce single crystalline films: New perspective scintillators for electron detection in SEM.

PubMed

Bok, Jan; Lalinský, Ondřej; Hanuš, Martin; Onderišinová, Zuzana; Kelar, Jakub; Kučera, Miroslav

2016-04-01

Single crystal scintillators are frequently used for electron detection in scanning electron microscopy (SEM). We report gadolinium aluminum gallium garnet (GAGG:Ce) single crystalline films as a new perspective scintillators for the SEM. For the first time, the epitaxial garnet films were used in a practical application: the GAGG:Ce scintillator was incorporated into a SEM scintillation electron detector and it showed improved image quality. In order to prove the GAGG:Ce quality accurately, the scintillation properties were examined using electron beam excitation and compared with frequently used scintillators in the SEM. The results demonstrate excellent emission efficiency of the GAGG:Ce single crystalline films together with their very fast scintillation decay useful for demanding SEM applications. Copyright © 2016 Elsevier B.V. All rights reserved.

Numerical simulation of inducing characteristics of high energy electron beam plasma for aerodynamics applications

NASA Astrophysics Data System (ADS)

Deng, Yongfeng; Jiang, Jian; Han, Xianwei; Tan, Chang; Wei, Jianguo

2017-04-01

The problem of flow active control by low temperature plasma is considered to be one of the most flourishing fields of aerodynamics due to its practical advantages. Compared with other means, the electron beam plasma is a potential flow control method for large scale flow. In this paper, a computational fluid dynamics model coupled with a multi-fluid plasma model is established to investigate the aerodynamic characteristics induced by electron beam plasma. The results demonstrate that the electron beam strongly influences the flow properties, not only in the boundary layers, but also in the main flow. A weak shockwave is induced at the electron beam injection position and develops to the other side of the wind tunnel behind the beam. It brings additional energy into air, and the inducing characteristics are closely related to the beam power and increase nonlinearly with it. The injection angles also influence the flow properties to some extent. Based on this research, we demonstrate that the high energy electron beam air plasma has three attractive advantages in aerodynamic applications, i.e. the high energy density, wide action range and excellent action effect. Due to the rapid development of near space hypersonic vehicles and atmospheric fighters, by optimizing the parameters, the electron beam can be used as an alternative means in aerodynamic steering in these applications.

Broadband dielectric response of CaCu3Ti4O12 : From dc to the electronic transition regime

NASA Astrophysics Data System (ADS)

Kant, Ch.; Rudolf, T.; Mayr, F.; Krohns, S.; Lunkenheimer, P.; Ebbinghaus, S. G.; Loidl, A.

2008-01-01

We report on phonon properties and electronic transitions in CaCu3Ti4O12 , a material which reveals a colossal dielectric constant at room temperature without any ferroelectric transition. The results of far- and midinfrared measurements are compared to those obtained by broadband dielectric and millimeter-wave spectroscopy on the same single crystal. The unusual temperature dependence of phonon eigenfrequencies, dampings, and ionic plasma frequencies of low-lying phonon modes is analyzed and discussed in detail. Electronic excitations below 4eV are identified as transitions between full and empty hybridized oxygen-copper bands and between oxygen-copper and unoccupied Ti3d bands. The unusually small band gap determined from the dc conductivity (˜200meV) compares well with the optical results.

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.

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.

Development of novel semi-conducting ortho-carborane based polymer films: Enhanced electronic and chemical properties

NASA Astrophysics Data System (ADS)

Pasquale, Frank L.

A novel class of semi-conducting ortho-carborane (B 10C2H12) based polymer films with enhanced electronic and chemical properties has been developed. The novel films are formed from electron-beam cross-linking of condensed B10C2H 12 and B10C2H12 co-condensed with aromatic linking units (Y) (Y=1,4-diaminobenzene (DAB), benzene (BNZ) and pyridine (PY)) at 110 K. The bonding and electronic properties of the novel films were investigated using X-ray photoelectron spectroscopy (XPS), UV photoelectron spectroscopy (UPS) and Mulliken charge analysis using density functional theory (DFT). These films exhibit site-specific cross-linking with bonding, in the pure B10C2HX films, occurring at B sites non-adjacent to C in the B10C2H12 icosahedra. The B10C2H12:Y films exhibit the same phenomena, with cross-linking that creates bonds primarily between B sites non-adjacent to C in the B10C2H12 icosahedra to C sites in the Y linking units. These novel B10C2HX: Y linked films exhibit significantly different electron structure when compared to pure B10C2HX films as seen in the UPS spectra. The valence band maxima (VBM) shift from - 4.3 eV below the Fermi level for pure B10C2HX to -2.6, -2.2, and -1.7 for B10C2HX:BNZ, B10C 2HX:PY, and B10C2HX:DAB, respectively. The top of the valence band is composed of states derived primarily from the Y linking units, suggesting that the bottom of the conduction band is composed of states primarily from B10C2H12. Consequently these B10C2HX:Y films may exhibit longer electron-hole separation lifetimes as compared to pure B10C 2HX films. This research should lead to an enhancement of boron carbide based neutron detectors, and is of potential significance for microelectronics, spintronics and photo-catalysis.

Carbon dioxide as working gas for laboratory plasmas

NASA Technical Reports Server (NTRS)

Kist, R.

1976-01-01

Measurements with a RF probe, retarding potential analyzer and mass spectrometer in a laboratory plasma tank were performed using the gases CO2, N2, A and He in order to compare their properties as working gases for laboratory plasma production. The overall result of that CO2 leads to higher plasma densities at lower neutral-gas pressures as well as to a larger Maxwellian component of the electron population, while the electron temperature is lower than that when N2, A and He are used.

Flexible and weaveable capacitor wire based on a carbon nanocomposite fiber.

PubMed

Ren, Jing; Bai, Wenyu; Guan, Guozhen; Zhang, Ye; Peng, Huisheng

2013-11-06

A flexible and weaveable electric double-layer capacitor wire is developed by twisting two aligned carbon nanotube/ordered mesoporous carbon composite fibers with remarkable mechanical and electronic properties as electrodes. This capacitor wire exhibits high specific capacitance and long life stability. Compared with the conventional planar structure, the capacitor wire is also lightweight and can be integrated into various textile structures that are particularly promising for portable and wearable electronic devices. © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Theoretical study on some plasma parameters and thermophysical properties of various gas mixtures in gas-discharge lasers

NASA Astrophysics Data System (ADS)

Temelkov, K. A.; Slaveeva, S. I.; Fedchenko, Yu I.; Chernogorova, T. P.

2018-03-01

Using the well-known Wassiljewa equation and a new simple method, the thermal conductivities of various 2- and 3-component gas mixtures were calculated and compared under gas-discharge conditions optimal for two prospective lasers excited in a nanosecond pulsed longitudinal discharge. By solving the non-stationary heat-conduction equation for electrons, a 2D numerical model was also developed for determination of the radial and temporal dependences of the electron temperature Te (r, t).

Synthesis of an Al-Mn-Based Alloy Containing In Situ-Formed Quasicrystals and Evaluation of Its Mechanical and Corrosion Properties

NASA Astrophysics Data System (ADS)

Naglič, Iztok; Samardžija, Zoran; Delijić, Kemal; Kobe, Spomenka; Leskovar, Blaž; Markoli, Boštjan

2018-05-01

An Al-Mn alloy with additions of copper, magnesium, and silicon was prepared and cast into a copper mold. It contains in situ-formed icosahedral quasicrystals (iQCs), as confirmed by electron backscatter diffraction. The aim of this work is to present the mechanical and corrosion properties of this alloy and compare its properties with some conventional commercial materials. The compressive strength and compressive yield strength were 751 MPa and 377 MPa, while the compressive fracture strain was 19%. It was observed that intensive shearing caused the final fracture of the specimens and the fractured iQC dendrites still showed cohesion with the α-Al matrix. The polarization resistance and corrosion rate of the artificially aged alloy were 7.30 kΩ and 1.2 μm/year. The evaluated properties are comparable to conventional, discontinuously reinforced aluminum metal-matrix composites and structural wrought aluminum alloys.

Comparison of Microinstability Properties for Stellarator Magnetic Geometries

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

G. Rewoldt; L.-P. Ku; W.M. Tang

2005-06-16

The microinstability properties of seven distinct magnetic geometries corresponding to different operating and planned stellarators with differing symmetry properties are compared. Specifically, the kinetic stability properties (linear growth rates and real frequencies) of toroidal microinstabilities (driven by ion temperature gradients and trapped-electron dynamics) are compared, as parameters are varied. The familiar ballooning representation is used to enable efficient treatment of the spatial variations along the equilibrium magnetic field lines. These studies provide useful insights for understanding the differences in the relative strengths of the instabilities caused by the differing localizations of good and bad magnetic curvature and of the presencemore » of trapped particles. The associated differences in growth rates due to magnetic geometry are large for small values of the temperature gradient parameter n identical to d ln T/d ln n, whereas for large values of n, the mode is strongly unstable for all of the different magnetic geometries.« less

PSU/WES Interlaboratory Comparative Methodology Study of an Experimental Cementitious Repository Seal Material. Report 2. Final Results.

DTIC Science & Technology

1982-03-01

meter 25 11.0 Microstructure by SEM 11.1 Introduction In order to correlate observed physical and mechanical properties in cured grout samples, a...studied at the two laboratories has proper physical properties , phase composi- tions, and microstructures for the materials used and ages covered...Scanning Electron Microscope Resolution Test Specimen ( Al -W) D. B. Ballard Research Material 100 SEM Resolution Test Specimen (AI-W)., is an alloy of

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.

Effects of the interfacial charge injection properties of silver nanowire transparent conductive electrodes on the performance of organic light-emitting diodes

NASA Astrophysics Data System (ADS)

Kim, Jin-Hoon; Triambulo, Ross E.; Park, Jin-Woo

2017-03-01

We investigated the charge injection properties of silver nanowire networks (AgNWs) in a composite-like structure with poly(2,3-dihydrothieno-1,4-dioxin)-poly(styrenesulfonate) (PEDOT:PSS). The composite films acted as the anodes and hole transport layers (HTLs) in organic light-emitting diodes (OLEDs). The current density (J)-voltage (V)-luminance (L) characteristics and power efficiency (ɛ) of the OLEDs were measured to determine their electrical and optical properties. The charge injection properties of the AgNWs in the OLEDs during operation were characterized via impedance spectroscopy (IS) by determining the variations in the capacitances (C) of the devices with respect to the applied V and the corresponding frequency (f). All measured results were compared with results for OLEDs fabricated on indium tin oxide (ITO) anodes. The OLEDs on AgNWs showed lower L and ɛ values than the OLEDs on ITO. It was also observed that AgNWs exhibit excellent charge injection properties and that the interfaces between the AgNWs and the HTL have very small charge injection barriers, resulting in an absence of charge carrier traps when charges move across these interfaces. However, in the AgNW-based OLED, there was a large mismatch in the number of injected holes and electrons. Furthermore, the highly conductive electrical paths of the AgNWs in the composite-like AgNW and PEDOT:PSS structure allowed a large leakage current of holes that did not participate in radiative recombination with the electrons; consequently, a lower ɛ was observed for the AgNW-based OLEDs than for the ITO-based OLEDs. To match the injection of electrons by the electron transport layer (ETL) in the AgNW-based OLED with that of holes by the AgNW/PEDOT:PSS composite anode, the electron injection barrier of the ETL was decreased by using the low work function polyethylenimine ethoxylated (PEIE) doped with n-type cesium carbonate (Cs2CO3). With the doped-PEIE, the performance of the AgNW-based OLED was significantly enhanced through the balanced injection of holes and electrons, which clearly verified our analysis results by IS.

Oxygen reduction kinetics on Pt monolayer shell highly affected by the structure of bimetallic AuNi cores

DOE PAGES

Chen, Guangyu; Kuttiyiel, Kurian A.; Su, Dong; ...

2016-07-12

Here, we describe pronounced effects of structural changes of the AuNi cores on the oxygen reduction reaction (ORR) activity of a Pt monolayer shell. The study of alloyed AuNi nanoparticles compared with AuNi core–shell structured nanoparticles revealed configurations having different electronic and electrochemical properties. Controlled alloying of Au with Ni was essential to tune the electronic properties of Au interacting with the Pt monolayer shell to achieve suitable adsorption of O 2 on Pt for expediting the ORR. The alloyed AuNi nanoparticles made the Pt shell more catalytically active for the ORR than the core–shell structured AuNi nanoparticles. The Ptmore » monolayer supported on the alloyed AuNi nanoparticles showed the Pt mass and specific activities as high as 1.52 A mg –1 and 1.18 mA cm –2, respectively, with almost no loss over 5 000 cycles of stability test. This high ORR activity is ascribed to the role of nonspecific steric configuration of Ni atoms changing the electronic properties of the alloy that affect the oxygen and water interaction with the Pt shell and facilitate increased ORR kinetics.« less

Superior material qualities and transport properties of InGaN channel heterostructure grown by pulsed metal organic chemical vapor deposition

NASA Astrophysics Data System (ADS)

Ya-Chao, Zhang; Xiao-Wei, Zhou; Sheng-Rui, Xu; Da-Zheng, Chen; Zhi-Zhe, Wang; Xing, Wang; Jin-Feng, Zhang; Jin-Cheng, Zhang; Yue, Hao

2016-01-01

Pulsed metal organic chemical vapor deposition is introduced into the growth of InGaN channel heterostructure for improving material qualities and transport properties. High-resolution transmission electron microscopy imaging shows the phase separation free InGaN channel with smooth and abrupt interface. A very high two-dimensional electron gas density of approximately 1.85 × 1013 cm-2 is obtained due to the superior carrier confinement. In addition, the Hall mobility reaches 967 cm2/V·s, owing to the suppression of interface roughness scattering. Furthermore, temperature-dependent Hall measurement results show that InGaN channel heterostructure possesses a steady two-dimensional electron gas density over the tested temperature range, and has superior transport properties at elevated temperatures compared with the traditional GaN channel heterostructure. The gratifying results imply that InGaN channel heterostructure grown by pulsed metal organic chemical vapor deposition is a promising candidate for microwave power devices. Project supported by the National Natural Science Foundation of China (Grant Nos. 61306017, 61334002, 61474086, and 11435010) and the Young Scientists Fund of the National Natural Science Foundation of China (Grant No. 61306017).

Optical and electrical properties of polycrystalline and amorphous Al-Ti thin films

NASA Astrophysics Data System (ADS)

Canulescu, S.; Borca, C. N.; Rechendorff, K.; Davidsdóttir, S.; Pagh Almtoft, K.; Nielsen, L. P.; Schou, J.

2016-04-01

The structural, optical, and transport properties of sputter-deposited Al-Ti thin films have been investigated as a function of Ti alloying with a concentration ranging from 2% to 46%. The optical reflectivity of Al-Ti films at visible and near-infrared wavelengths decreases with increasing Ti content. X-ray absorption fine structure measurements reveal that the atomic ordering around Ti atoms increases with increasing Ti content up to 20% and then decreases as a result of a transition from a polycrystalline to amorphous structure. The transport properties of the Al-Ti films are influenced by electron scattering at the grain boundaries in the case of polycrystalline films and static defects, such as anti-site effects and vacancies in the case of the amorphous alloys. The combination of Ti having a real refractive index (n) comparable with the extinction coefficient (k) and Al with n much smaller than k allows us to explore the parameter space for the free-electron behavior in transition metal-Al alloys. The free electron model, applied for the polycrystalline Al-Ti films with Ti content up to 20%, leads to an optical reflectance at near infrared wavelengths that scales linearly with the square root of the electrical resistivity.

Negative differential resistance and rectification effects in zigzag graphene nanoribbon heterojunctions: Induced by edge oxidation and symmetry concept

NASA Astrophysics Data System (ADS)

Nazirfakhr, Maryam; Shahhoseini, Ali

2018-03-01

By applying non-equilibrium Green's functions (NEGF) in combination with tight-binding (TB) model, we investigate and compare the electronic transport properties of H-terminated zigzag graphene nanoribbon (H/ZGNR) and O-terminated ZGNR/H-terminated ZGNR (O/ZGNR-H/ZGNR) heterostructure under finite bias. Moreover, the effect of width and symmetry on the electronic transport properties of both models is also considered. The results reveal that asymmetric H/ZGNRs have linear I-V characteristics in whole bias range, but symmetric H-ZGNRs show negative differential resistance (NDR) behavior which is inversely proportional to the width of the H/ZGNR. It is also shown that the I-V characteristic of O/ZGNR-H/ZGNR heterostructure shows a rectification effect, whether the geometrical structure is symmetric or asymmetric. The fewer the number of zigzag chains, the bigger the rectification ratio. It should be mentioned that, the rectification ratios of symmetric heterostructures are much bigger than asymmetric one. Transmission spectrum, density of states (DOS), molecular projected self-consistent Hamiltonian (MPSH) and molecular eigenstates are analyzed subsequently to understand the electronic transport properties of these ZGNR devices. Our findings could be used in developing nanoscale rectifiers and NDR devices.

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

The relationship between the electronic structure and thermoelectric properties of Zintl compounds M2Zn5As4 (M = K, Rb).

PubMed

Yang, Gui; Yang, Jueming; Yan, Yuli; Wang, Yuanxu

2014-03-28

The electronic structure and the thermoelectric properties of M2Zn5As4 (M = K, Rb) are studied by the first principles and the semiclassical BoltzTraP theory. It is determined that they are semiconductors with an indirect band gap of about 1 eV, which is much larger than that of Ca5Al2Sb6 (0.50 eV). The calculated electronic localization function indicates that they are typical Zintl bonding compounds. The combination of heavy and light bands near the valence band maximum may improve their thermoelectric performance. Rb2Zn5As4 exhibits relatively large Seebeck coefficients, high electrical conductivities, and the large "maximum" thermoelectric figures of merit (ZeT). Compared with Ca5Al2Sb6, the highest ZeT of Rb2Zn5As4 appears at relatively low carrier concentration. For Rb2Zn4As5, the p-type doping may achieve a higher thermoelectric performance than n-type doping. The thermoelectric properties of Rb2Zn5As4 are possibly superior to those of Ca5Al2Sb6.

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.

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.

Optical properties of different graphene concentration in P3HT

NASA Astrophysics Data System (ADS)

Shariff, N. S. M.; Sarah, M. S. P.; Rusop, M.

2018-05-01

The discovery of Graphene has led to many new findings in material research. P3HT is a polymer that is well used in photovoltaic studies but the main problem is its low photocurrent due to its low electron mobility. Therefore the objective of this research is to increase the mobility in order to achieve higher photocurrent. In this research, P3HT will be mixed with Graphene and used as an active layer. The fabrication method used in this research is spin coating technique. Optical properties such as absorbance, transmittance and photoluminescence is characterized. Each optical properties shows a positive results when compared to P3HT layer. A concentration of 2 wt % shows the optimum absorbance and transmittance while quenching effect can be seen when compared to P3HT layer.

Optimization of the Mechanical Properties and Residual Stresses in 2024 Aluminum Alloy Through Heat Treatment

NASA Astrophysics Data System (ADS)

Araghchi, M.; Mansouri, H.; Vafaei, R.; Guo, Y.

2018-05-01

Residual stresses induced during quenching of aluminum alloys cause dimensional instability and distortion. In this study, the effects of different concentrations of polyalkylene glycol (PAG) quenchants on residual stresses and mechanical properties of 2024 aluminum alloy were investigated. Surface residual stresses were measured by using hole-drilling strain-gauge method. Also, mechanical properties and microstructure of the heat-treated samples were analyzed using hardness measurements, tensile tests, and transmission electron microscopy. Results showed that quenching into a 15% polymeric solution and aging at 190 °C for 12 h cause 50% reduction in residual stress as compared with quenching in water at 20 °C and naturally aging. Moreover, tensile strength decreased by 104 MPa ( 20%) in compared with the T6 sample.

Transverse profile of the electron beam for the RHIC electron lenses

DOE PAGES

Gu, X.; Altinbas, Z.; Costanzo, M.; ...

2015-07-10

To compensate for the beam-beam effects from the proton-proton interactions at the two interaction points IP6 and IP8 in the Relativistic Heavy Ion Collider (RHIC), we are constructing two electron lenses (e-lenses) that we plan to install in the interaction region IR10. Before installing them, the electron gun, collector, instrumentation were tested and the electron beam properties were qualified on an electron lens test bench. We will present the test results and discuss our measurement of the electron beam current and of the electron gun perveance. We achieved a maximum current of 1 A with 5 kV energy for bothmore » the pulsed- and the DC-beam (which is a long turn-by-turn pulse beam). We measured beam transverse profiles with an Yttrium Aluminum Garnet (YAG) screen and pinhole detector, and compared those to simulated beam profiles. Measurements of the pulsed electron beam stability were obtained by measuring the modulator voltage.« less

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.

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.

Effects of single atom doping on the ultrafast electron dynamics of M1Au24(SR)18 (M = Pd, Pt) nanoclusters

NASA Astrophysics Data System (ADS)

Zhou, Meng; Qian, Huifeng; Sfeir, Matthew Y.; Nobusada, Katsuyuki; Jin, Rongchao

2016-03-01

Atomically precise, doped metal clusters are receiving wide research interest due to their synergistic properties dependent on the metal composition. To understand the electronic properties of doped clusters, it is highly desirable to probe the excited state behavior. Here, we report the ultrafast relaxation dynamics of doped M1@Au24(SR)18 (M = Pd, Pt; R = CH2CH2Ph) clusters using femtosecond visible and near infrared transient absorption spectroscopy. Three relaxation components are identified for both mono-doped clusters: (1) sub-picosecond relaxation within the M1Au12 core states; (2) core to shell relaxation in a few picoseconds; and (3) relaxation back to the ground state in more than one nanosecond. Despite similar relaxation pathways for the two doped nanoclusters, the coupling between the metal core and surface ligands is accelerated by over 30% in the case of the Pt dopant compared with the Pd dopant. Compared to Pd doping, the case of Pt doping leads to much more drastic changes in the steady state and transient absorption of the clusters, which indicates that the 5d orbitals of the Pt atom are more strongly mixed with Au 5d and 6s orbitals than the 4d orbitals of the Pd dopant. These results demonstrate that a single foreign atom can lead to entirely different excited state spectral features of the whole cluster compared to the parent Au25(SR)18 cluster. The detailed excited state dynamics of atomically precise Pd/Pt doped gold clusters help further understand their properties and benefit the development of energy-related applications.Atomically precise, doped metal clusters are receiving wide research interest due to their synergistic properties dependent on the metal composition. To understand the electronic properties of doped clusters, it is highly desirable to probe the excited state behavior. Here, we report the ultrafast relaxation dynamics of doped M1@Au24(SR)18 (M = Pd, Pt; R = CH2CH2Ph) clusters using femtosecond visible and near infrared transient absorption spectroscopy. Three relaxation components are identified for both mono-doped clusters: (1) sub-picosecond relaxation within the M1Au12 core states; (2) core to shell relaxation in a few picoseconds; and (3) relaxation back to the ground state in more than one nanosecond. Despite similar relaxation pathways for the two doped nanoclusters, the coupling between the metal core and surface ligands is accelerated by over 30% in the case of the Pt dopant compared with the Pd dopant. Compared to Pd doping, the case of Pt doping leads to much more drastic changes in the steady state and transient absorption of the clusters, which indicates that the 5d orbitals of the Pt atom are more strongly mixed with Au 5d and 6s orbitals than the 4d orbitals of the Pd dopant. These results demonstrate that a single foreign atom can lead to entirely different excited state spectral features of the whole cluster compared to the parent Au25(SR)18 cluster. The detailed excited state dynamics of atomically precise Pd/Pt doped gold clusters help further understand their properties and benefit the development of energy-related applications. Electronic supplementary information (ESI) available: The pump dependent transient absorption spectra and the corresponding global analysis results. See DOI: 10.1039/c6nr01008c

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.

Equation of motion coupled cluster methods for electron attachment and ionization potential in polyacenes

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

Bhaskaran-Nair, Kiran; Kowalski, Karol; Jarrell, Mark

2015-11-05

Polyacenes have attracted considerable attention due to their use in organic based optoelectronic materials. Polyacenes are polycyclic aromatic hydrocarbons composed of fused benzene rings. Key to understanding and design of new functional materials is an understanding of their excited state properties starting with their electron affinity (EA) and ionization potential (IP). We have developed a highly accurate and com- putationally e*fficient EA/IP equation of motion coupled cluster singles and doubles (EA/IP-EOMCCSD) method that is capable of treating large systems and large basis set. In this study we employ the EA/IP-EOMCCSD method to calculate the electron affinity and ionization potential ofmore » naphthalene, anthracene, tetracene, pentacene, hex- acene and heptacene. We have compared our results with other previous theoretical studies and experimental data. Our EA/IP results are in very good agreement with experiment and when compared with the other theoretical investigations our results represent the most accurate calculations as compared to experiment.« less

Gold and palladium adsorption from leached electronic scrap using ordered mesoporous carbon nanoscaffolds

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

McDowell, Rocklan; Dutech, Guy

2014-09-01

Ordered mesoporous carbon (OMC) nanoscaffolds are engineered agglomerates of carbon nanotubes held together by small carbon nanofibers with uniform pore sizes, high pore volume, and high channel permeability. These materials exhibit very high affinity for the adsorption of gold from aqueous acidic mixtures. The efficiency of gold recovery is comparable to those typically accomplished using biopolymer-based adsorbents. The adsorption efficiency for other precious metals such as palladium and platinum is lower. Studies on the precious metal (Au, Pd) adsorption on OMC materials from actual liquors of leached electronics will be presented. Adsorption properties will be compared for several different sorbentsmore » used for the recovery of precious metals. The leach liquor compositions for three different types of electronic scrap materials (personal computer board, cell phone and tv input/output board) will be presented. The sorption efficiencies for Au, Pd, together with a spectrum of competing and non-competing metals, from such leach mixtures will be compared.« less

Comparative study of cross-field and field-aligned electron beams in active experiments. [in upper atmosphere

NASA Technical Reports Server (NTRS)

Winglee, R. M.; Pritchett, P. L.

1988-01-01

Beam-plasma interactions associated with the cross-field and field-aligned injection of electron beams from spacecraft were investigated using a two-dimensional (three velocity component) electrostatic particle simulations. It is shown that the beam properties and plasma response can be characterized well by the ratio between the stagnation time and the plasma response time, which depends on the ratio of the ambient plasma density to the beam density, the beam width, the beam energy, and the spacecraft length. It was found that the beams injected across the field lines tend to lose their coherence after about one or two gyrations due to space-charge oscillations induced by the beam, irrespective of the spacecraft charging. These oscillations scatter the beam electrons into a hollow cylinder of a radius equal to a beam electron gyroradius and thickness of the order of two beam Debye lengths. Parallel injected beams are subjected to similar oscillations, which cause the beam to expand to fill a solid cylinder of a comparable thickness.

Neurite density from magnetic resonance diffusion measurements at ultrahigh field: Comparison with light microscopy and electron microscopy

PubMed Central

Jespersen, Sune N.; Bjarkam, Carsten R.; Nyengaard, Jens R.; Chakravarty, M. Mallar; Hansen, Brian; Vosegaard, Thomas; Østergaard, Leif; Yablonskiy, Dmitriy; Nielsen, Niels Chr.; Vestergaard-Poulsen, Peter

2010-01-01

Due to its unique sensitivity to tissue microstructure, diffusion-weighted magnetic resonance imaging (MRI) has found many applications in clinical and fundamental science. With few exceptions, a more precise correspondence between physiological or biophysical properties and the obtained diffusion parameters remain uncertain due to lack of specificity. In this work, we address this problem by comparing diffusion parameters of a recently introduced model for water diffusion in brain matter to light microscopy and quantitative electron microscopy. Specifically, we compare diffusion model predictions of neurite density in rats to optical myelin staining intensity and stereological estimation of neurite volume fraction using electron microscopy. We find that the diffusion model describes data better and that its parameters show stronger correlation with optical and electron microscopy, and thus reflect myelinated neurite density better than the more frequently used diffusion tensor imaging (DTI) and cumulant expansion methods. Furthermore, the estimated neurite orientations capture dendritic architecture more faithfully than DTI diffusion ellipsoids. PMID:19732836

Origin of the different transport properties of electron and hole polarons in an ambipolar polyselenophene-based conjugated polymer

NASA Astrophysics Data System (ADS)

Chen, Zhuoying; Bird, Matthew; Lemaur, Vincent; Radtke, Guillaume; Cornil, Jérôme; Heeney, Martin; McCulloch, Iain; Sirringhaus, Henning

2011-09-01

Understanding the mechanisms limiting ambipolar transport in conjugated polymer field-effect transistors (FETs) is of both fundamental and practical interest. Here, we present a systematic study comparing hole and electron charge transport in an ambipolar conjugated polymer, semicrystalline poly(3,3''-di-n-decylterselenophene) (PSSS). Starting from a detailed analysis of the device characteristics and temperature/charge-density dependence of the mobility, we interpret the difference between hole and electron transport through both the Vissenberg-Matters and the mobility-edge model. To obtain microscopic insight into the quantum mechanical wave function of the charges at a molecular level, we combine charge modulation spectroscopy (CMS) measuring the charge-induced absorption signatures from positive and negative polarons in these ambipolar FETs with corresponding density functional theory (DFT) calculations. We observe a significantly higher switch-on voltage for electrons than for holes due to deep electron trap states, but also a higher activation energy of the mobility for mobile electrons. The CMS spectra reveal that the electrons that remain mobile and contribute to the FET current have a wave function that is more localized onto a single polymer chain than that of holes, which is extended over several polymer chains. We interpret this as evidence that the transport properties of the mobile electrons in PSSS are still affected by the presence of deep electron traps. The more localized electron state could be due to the mobile electrons interacting with shallow trap states in the vicinity of a chemical, potentially water-related, impurity that might precede the capture of the electron into a deeply trapped state.

Finite element analysis on deformation of stretchable electronic interconnect substrate using polydimethylsiloxanes (PDMS)

NASA Astrophysics Data System (ADS)

Roslan, M. F.; Shaffiar, N. M.; Khairusshima, M. K. N.; Sharifah, I. S. S.

2018-01-01

Over the years, the technology of electronic industry has growth tremendously. Open ended research on how to make a better concept of electronic circuit is ongoing especially on the stretchable electronic devices. There are many designs to achieve stretchability in electronic circuits. The problem occurs when deformation applied to the stretchable electronic circuit, it cannot maintain its functionality. Fracture may happen on the conductor. In this research, the study on deformation of stretchable electronic interconnects substrate using Polydimethlysiloxanes is carried out. The purpose of this research are to study the axial deformation occur, to determine the optimum shape of the conductor designs (horseshoe, rectangular and u-shape design) for the stretchable electronic interconnect and to compare the mechanical properties of Polydimethlysiloxanes (PDMS) with Polyurethane (PU) using Finite Element Analysis (FEA). The simulation was done on the FE model of the stretchable circuit with dimension of 2.4 X 2.4 X 0.5 mm. The stretching of the FE model was simulated with the range of elongation at 10, 20 and 30 percent from its original length in order to find the strain value for all three of the conductor designs. The best conductor design is used to simulate with different types of substrate (PDMS and PU). From the simulation result, Horseshoe design record the lowest strain value for each elongation, followed by rectangular and U-shape design. Thus, Horseshoe is considered as the optimum design for the conductor compared to the other two designs. From the result also, it shows that PDMS substrate will offer more maximum allowable stretchability compared to PU substrates. Thus PDMS is considered as a better substrate compare to PU. PDMS is a good material to replace PU since it can perform under tension much better mechanically.

Carbon nanotubes and graphene towards soft electronics

NASA Astrophysics Data System (ADS)

Chae, Sang Hoon; Lee, Young Hee

2014-04-01

Although silicon technology has been the main driving force for miniaturizing device dimensions to improve cost and performance, the current application of Si to soft electronics (flexible and stretchable electronics) is limited due to material rigidity. As a result, various prospective materials have been proposed to overcome the rigidity of conventional Si technology. In particular, nano-carbon materials such as carbon nanotubes (CNTs) and graphene are promising due to outstanding elastic properties as well as an excellent combination of electronic, optoelectronic, and thermal properties compared to conventional rigid silicon. The uniqueness of these nano-carbon materials has opened new possibilities for soft electronics, which is another technological trend in the market. This review covers the recent progress of soft electronics research based on CNTs and graphene. We discuss the strategies for soft electronics with nano-carbon materials and their preparation methods (growth and transfer techniques) to devices as well as the electrical characteristics of transparent conducting films (transparency and sheet resistance) and device performances in field effect transistor (FET) (structure, carrier type, on/off ratio, and mobility). In addition to discussing state of the art performance metrics, we also attempt to clarify trade-off issues and methods to control the trade-off on/off versus mobility). We further demonstrate accomplishments of the CNT network in flexible integrated circuits on plastic substrates that have attractive characteristics. A future research direction is also proposed to overcome current technological obstacles necessary to realize commercially feasible soft electronics.

Carbon nanotubes and graphene towards soft electronics.

PubMed

Chae, Sang Hoon; Lee, Young Hee

2014-01-01

Although silicon technology has been the main driving force for miniaturizing device dimensions to improve cost and performance, the current application of Si to soft electronics (flexible and stretchable electronics) is limited due to material rigidity. As a result, various prospective materials have been proposed to overcome the rigidity of conventional Si technology. In particular, nano-carbon materials such as carbon nanotubes (CNTs) and graphene are promising due to outstanding elastic properties as well as an excellent combination of electronic, optoelectronic, and thermal properties compared to conventional rigid silicon. The uniqueness of these nano-carbon materials has opened new possibilities for soft electronics, which is another technological trend in the market. This review covers the recent progress of soft electronics research based on CNTs and graphene. We discuss the strategies for soft electronics with nano-carbon materials and their preparation methods (growth and transfer techniques) to devices as well as the electrical characteristics of transparent conducting films (transparency and sheet resistance) and device performances in field effect transistor (FET) (structure, carrier type, on/off ratio, and mobility). In addition to discussing state of the art performance metrics, we also attempt to clarify trade-off issues and methods to control the trade-off on/off versus mobility). We further demonstrate accomplishments of the CNT network in flexible integrated circuits on plastic substrates that have attractive characteristics. A future research direction is also proposed to overcome current technological obstacles necessary to realize commercially feasible soft electronics.

Heat shrinkable behavior, physico-mechanical and structure properties of electron beam cross-linked blends of high-density polyethylene with acrylonitrile-butadiene rubber

NASA Astrophysics Data System (ADS)

Reinholds, Ingars; Kalkis, Valdis; Merijs-Meri, Remo; Zicans, Janis; Grigalovica, Agnese

2016-03-01

In this study, heat-shrinkable composites of electron beam irradiated high-density polyethylene (HDPE) composites with acrylonitrile-butadiene rubber (NBR) were investigated. HDPE/NBR blends at a ratio of components 100/0, 90/10, 80/20, 50/50 and 20/80 wt% were prepared using a two-roll mill. The compression molded films were irradiated high-energy (5 MeV) accelerated electrons up to irradiation absorbed doses of 100-300 kGy. The effect of electron beam induced cross-linking was evaluated by the changes of mechanical properties, gel content and by the differences of thermal properties, detected by differential scanning calorimetry. The thermo-shrinkage forces were determined as the kinetics of thermorelaxation and the residual shrinkage stresses of previously oriented (stretched up to 100% at above melting temperature of HDPE and followed by cooling to room temperature) specimens of irradiated HDPE/NBR blends under isometric heating-cooling mode. The compatibility between the both components was enhanced due to the formation of cross-linked sites at amorphous interphase. The results showed increase of mechanical stiffness of composites with increase of irradiation dose. The values of gel fraction compared to thermorelaxation stresses increased with the growth of irradiation dose level, as a result of formation cross-linked sites in amorphous PP/NBR interphase.

Electronic properties of graphene nano-flakes: Energy gap, permanent dipole, termination effect, and Raman spectroscopy

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

Singh, Sandeep Kumar, E-mail: SandeepKumar.Singh@uantwerpen.be; Peeters, F. M., E-mail: Francois.Peeters@uantwerpen.be; Neek-Amal, M., E-mail: neekamal@srttu.edu

2014-02-21

The electronic properties of graphene nano-flakes (GNFs) with different edge passivation are investigated by using density functional theory. Passivation with F and H atoms is considered: C{sub N{sub c}} X{sub N{sub x}} (X = F or H). We studied GNFs with 10 < N{sub c} < 56 and limit ourselves to the lowest energy configurations. We found that: (i) the energy difference Δ between the highest occupied molecular orbital and the lowest unoccupied molecular orbital decreases with N{sub c}, (ii) topological defects (pentagon and heptagon) break the symmetry of the GNFs and enhance the electric polarization, (iii) the mutual interactionmore » of bilayer GNFs can be understood by dipole-dipole interaction which were found sensitive to the relative orientation of the GNFs, (iv) the permanent dipoles depend on the edge terminated atom, while the energy gap is independent of it, and (v) the presence of heptagon and pentagon defects in the GNFs results in the largest difference between the energy of the spin-up and spin-down electrons which is larger for the H-passivated GNFs as compared to F-passivated GNFs. Our study shows clearly the effect of geometry, size, termination, and bilayer on the electronic properties of small GNFs. This study reveals important features of graphene nano-flakes which can be detected using Raman spectroscopy.« less

Tunable electronic properties of partially edge-hydrogenated armchair boron-nitrogen-carbon nanoribbons.

PubMed

Alaal, Naresh; Medhekar, Nikhil; Shukla, Alok

2018-04-18

We employ a first-principles calculations based density-functional-theory (DFT) approach to study the electronic properties of partially and fully edge-hydrogenated armchair boron-nitrogen-carbon (BNC) nanoribbons (ABNCNRs), with widths between 0.85 nm to 2.3 nm. Due to the partial passivation of edges, the electrons, which do not participate in the bonding, form new energy states located near the Fermi-level. Because of these additional bands, some ABNCNRs exhibit metallic behavior, which is quite uncommon in armchair nanoribbons. Our calculations reveal that metallic behavior is observed for the following passivation patterns: (i) when the B atom from one edge and the N atom from another edge are unpassivated. (ii) when the N atoms from both the edges are unpassivated. (iii) when the C atom from one edge and the N atom from another edge are unpassivated. Furthermore, spin-polarization is also observed for certain passivation schemes, which is also quite uncommon for armchair nanoribbons. Thus, our results suggest that the ABNCNRs exhibit a wide range of electronic and magnetic properties in that the fully edge-hydrogenated ABNCNRs are direct band gap semiconductors, while the partially edge-hydrogenated ones are either semiconducting, or metallic, while simultaneously exhibiting spin polarization, based on the nature of passivation. We also find that the ribbons with larger widths are more stable as compared to the narrower ones.

The Electronic Structures and Optical Properties of Alkaline-Earth Metals Doped Anatase TiO2: A Comparative Study of Screened Hybrid Functional and Generalized Gradient Approximation

PubMed Central

Ma, Jin-Gang; Zhang, Cai-Rong; Gong, Ji-Jun; Wu, You-Zhi; Kou, Sheng-Zhong; Yang, Hua; Chen, Yu-Hong; Liu, Zi-Jiang; Chen, Hong-Shan

2015-01-01

Alkaline-earth metallic dopant can improve the performance of anatase TiO2 in photocatalysis and solar cells. Aiming to understand doping mechanisms, the dopant formation energies, electronic structures, and optical properties for Be, Mg, Ca, Sr, and Ba doped anatase TiO2 are investigated by using density functional theory calculations with the HSE06 and PBE functionals. By combining our results with those of previous studies, the HSE06 functional provides a better description of electronic structures. The calculated formation energies indicate that the substitution of a lattice Ti with an AEM atom is energetically favorable under O-rich growth conditions. The electronic structures suggest that, AEM dopants shift the valence bands (VBs) to higher energy, and the dopant-state energies for the cases of Ca, Sr, and Ba are quite higher than Fermi levels, while the Be and Mg dopants result into the spin polarized gap states near the top of VBs. The components of VBs and dopant-states support that the AEM dopants are active in inter-band transitions with lower energy excitations. As to optical properties, Ca/Sr/Ba are more effective than Be/Mg to enhance absorbance in visible region, but the Be/Mg are superior to Ca/Sr/Ba for the absorbance improvement in near-IR region. PMID:28793520

The Electronic Structures and Optical Properties of Alkaline-Earth Metals Doped Anatase TiO2: A Comparative Study of Screened Hybrid Functional and Generalized Gradient Approximation.

PubMed

Ma, Jin-Gang; Zhang, Cai-Rong; Gong, Ji-Jun; Wu, You-Zhi; Kou, Sheng-Zhong; Yang, Hua; Chen, Yu-Hong; Liu, Zi-Jiang; Chen, Hong-Shan

2015-08-24

Alkaline-earth metallic dopant can improve the performance of anatase TiO2 in photocatalysis and solar cells. Aiming to understand doping mechanisms, the dopant formation energies, electronic structures, and optical properties for Be, Mg, Ca, Sr, and Ba doped anatase TiO2 are investigated by using density functional theory calculations with the HSE06 and PBE functionals. By combining our results with those of previous studies, the HSE06 functional provides a better description of electronic structures. The calculated formation energies indicate that the substitution of a lattice Ti with an AEM atom is energetically favorable under O-rich growth conditions. The electronic structures suggest that, AEM dopants shift the valence bands (VBs) to higher energy, and the dopant-state energies for the cases of Ca, Sr, and Ba are quite higher than Fermi levels, while the Be and Mg dopants result into the spin polarized gap states near the top of VBs. The components of VBs and dopant-states support that the AEM dopants are active in inter-band transitions with lower energy excitations. As to optical properties, Ca/Sr/Ba are more effective than Be/Mg to enhance absorbance in visible region, but the Be/Mg are superior to Ca/Sr/Ba for the absorbance improvement in near-IR region.

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

Microwave properties of n-type InSb in a magnetic field between 4 and 300 K.

NASA Technical Reports Server (NTRS)

Eldumiati, I. I.; Haddad, G. I.

1973-01-01

A two-band conduction model is used to determine the properties of shallow-type impurity semiconductors in the presence of microwave and dc magnetic fields as a function of temperature. Measurements using cavity perturbation techniques are employed to determine the properties of n-type InSb and theoretical and experimental results between 4 and 300 K are compared. The hot-electron effect was found to be insignificant between 77 and 300 K, and the scattering mechanisms are dominated by acoustic and polar modes over the same temperature range.-

The effects of corn zein protein coupling agent on mechanical properties of flax fiber reinforced composites

NASA Astrophysics Data System (ADS)

Whitacre, Ryan John

In the field of renewable materials, natural fiber composites demonstrate the capacity to be a viable structural material. When normalized by density, flax fiber mechanical properties are competitive with E-glass fibers. However, the hydrophilic nature of flax fibers reduces the interfacial bond strength with polymer thermosets, limiting composite mechanical properties. Corn zein protein was selected as a natural bio-based coupling agent because of its combination of hydrophobic and hydrophilic properties. Zein was deposited on the surface of flax, which was then processed into unidirectional composite. The mechanical properties of zein treated samples where measured and compared against commonly utilized synthetic treatments sodium hydroxide and silane which incorporate harsh chemicals. Fourier transform infrared spectroscopy, chemical analysis, and scanning electron microscopy were also used to determine analyze zein treatments. Results demonstrate the environmentally friendly zein treatment successfully increased tensile strength 8%, flexural strength 17%, and shear strength 30% compared to untreated samples.

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

PubMed

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

2018-06-01

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

Simulations of Field-Emission Electron Beams from CNT Cathodes in RF Photoinjectors

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

Mihalcea, Daniel; Faillace, Luigi; Panuganti, Harsha

2015-06-01

Average field emission currents of up to 700 mA were produced by Carbon Nano Tube (CNT) cathodes in a 1.3 GHz RF gun at Fermilab High Brightness Electron Source Lab. (HBESL). The CNT cathodes were manufactured at Xintek and tested under DC conditions at RadiaBeam. The electron beam intensity as well as the other beam properties are directly related to the time-dependent electric field at the cathode and the geometry of the RF gun. This report focuses on simulations of the electron beam generated through field-emission and the results are compared with experimental measurements. These simulations were performed with themore » time-dependent Particle In Cell (PIC) code WARP.« less

First-principles study of adsorption-induced magnetic properties of InSe monolayers

NASA Astrophysics Data System (ADS)

Fu, Zhaoming; Yang, Bowen; Zhang, Na; Ma, Dongwei; Yang, Zongxian

2018-04-01

In this work we studied the adsorption-induced magnetic behaviors on the two-dimensional InSe monolayer. Six kinds of adatoms (H, B, C, N, O and F) are taken into account. It is found that the InSe with adsorbing C and F have nonzero magnetic moments and good stability. Importantly, the magnetism of C and F modified InSe monolayers completely comes from p electrons of adatoms and substrates. The strength of magnetic exchange interaction can be controlled by changing the coverage of adsorbates. This p-electron magnetic material is thought to have obvious advantages compared to conventional d- or f-electron magnets. Our research is meaningful for practical applications in spintronic electronics and two dimensional magnetic semiconductors.

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

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.

Preparation of Advanced Carbon Anode Materials from Mesocarbon Microbeads for Use in High C-Rate Lithium Ion Batteries

PubMed Central

Fang, Ming-Dar; Ho, Tsung-Han; Yen, Jui-Pin; Lin, Yu-Run; Hong, Jin-Long; Wu, She-Huang; Jow, Jiin-Jiang

2015-01-01

Mesophase soft carbon (MSC) and mesophase graphite (SMG), for use in comparative studies of high C-rate Lithium Ion Battery (LIB) anodes, were made by heating mesocarbon microbeads (MCMB) at 1300 °C and 3000 °C; respectively. The crystalline structures and morphologies of the MSC, SMG, and commercial hard carbon (HC) were investigated by X-ray diffraction, transmission electron microscopy, scanning electron microscopy, and Raman spectroscopy. Additionally, their electrochemical properties, when used as anode materials in LIBs, were also investigated. The results show that MSC has a superior charging rate capability compared to SMG and HC. This is attributed to MSC having a more extensive interlayer spacing than SMG, and a greater number of favorably-oriented pathways when compared to HC.

Studies on microstructure, mechanical and corrosion properties of high nitrogen stainless steel shielded metal arc welds

NASA Astrophysics Data System (ADS)

Mohammed, Raffi; Madhusudhan Reddy, G.; Srinivasa Rao, K.

2018-03-01

The present work is aimed at studying the microstructure, mechanical and corrosion properties of high nitrogen stainless steel shielded metal arc (SMA) welds made with Cromang-N electrode. Basis for selecting this electrode is to increase the solubility of nitrogen in weld metal due to high chromium and manganese content. Microstructures of the welds were characterized using optical microscopy (OM), field emission scanning electron microscopy (FESEM) and electron back scattered diffraction (EBSD) mainly to determine the morphology, phase analysis, grain size and orientation image mapping. Hardness, tensile and ductility bend tests were carried out to determine mechanical properties. Potentio-dynamic polarization testing was carried out to study the pitting corrosion resistance using a GillAC basic electrochemical system. Constant load type testing was carried out to study stress corrosion cracking (SCC) behaviour of welds. The investigation results shown that the selected Cr–Mn–N type electrode resulted in favourable microstructure and completely solidified as single phase coarse austenite. Mechanical properties of SMA welds are found to be inferior when compared to that of base metal and is due to coarse and dendritic structure.

Microstructural modification of pure Mg for improving mechanical and biocorrosion properties.

PubMed

Ahmadkhaniha, D; Järvenpää, A; Jaskari, M; Sohi, M Heydarzadeh; Zarei-Hanzaki, A; Fedel, M; Deflorian, F; Karjalainen, L P

2016-08-01

In this study, the effect of microstructural modification on mechanical properties and biocorrosion resistance of pure Mg was investigated for tailoring a load-bearing orthopedic biodegradable implant material. This was performed utilizing the friction stir processing (FSP) in 1-3 passes to refine the grain size. Microstructure was examined in an optical microscope and scanning electron microscope with an electron backscatter diffraction unit. X-ray diffraction method was used to identify the texture. Mechanical properties were measured by microhardness and tensile testing. Electrochemical impedance spectroscopy was applied to evaluate corrosion behavior. The results indicate that even applying a single pass of FSP refined the grain size significantly. Increasing the number of FSP passes further refined the structure, increased the mechanical strength and intensified the dominating basal texture. The best combination of mechanical properties and corrosion resistance were achieved after three FSP passes. In this case, the yield strength was about six times higher than that of the as-cast Mg and the corrosion resistance was also improved compared to that in the as-cast condition. Copyright © 2016 Elsevier Ltd. All rights reserved.

High thermoelectric performances of monolayer SnSe allotropes.

PubMed

Hu, Zi-Yu; Li, Kai-Yue; Lu, Yong; Huang, Yan; Shao, Xiao-Hong

2017-10-26

α-SnSe is one of the most promising thermoelectric materials with low thermal conductivity and a high power factor. Since the thermoelectric properties of a material have a strong dependence on its crystal structure, we study the energetic and thermoelectric properties of four new monolayer phases of SnSe (β, γ, δ and ε) together with α-SnSe using the ab initio density functional theory method. The calculated electronic structures show that all five phases are semiconductors with different band gaps. The α, β, γ, and δ phases have an indirect band gap with the hybridization of sp 2 orbitals, whereas the ε phase has a direct band with the hybridization of sp 3 orbitals. The thermoelectric transport properties and coefficients are obtained from the electronic structure using semi-classical Boltzmann theory, and the results indicate that the four new phases of SnSe (β, γ, δ and ε) all have better thermoelectric properties compared with the reported α phase. The predicted ZT value for the β-SnSe phase is 2.06 at 300 K, suggesting that it has great potential for novel thermoelectric applications.

Impact of helical organization on the photovoltaic properties of oligothiophene supramolecular polymers† †Electronic supplementary information (ESI) available: Synthesis and characterization of 3 and 4, UV-vis spectra, solar cell device properties and AFM images. See DOI: 10.1039/c7sc05093c

PubMed Central

Ouchi, Hayato; Kizaki, Takahiro; Yamato, Masaki; Lin, Xu; Hoshi, Nagahiro; Silly, Fabien; Kajitani, Takashi; Fukushima, Takanori

2018-01-01

Helical self-assembly of functional π-conjugated molecules offers unique photochemical and electronic properties in the spectroscopic level, but there are only a few examples that demonstrate their positive impact on the optoelectronic device level. Here, we demonstrate that hydrogen-bonded tapelike supramolecular polymers of a barbiturated oligo(alkylthiophene) show notable improvement in their photovoltaic properties upon organizing into helical nanofibers. A tapelike hydrogen-bonded supramolecular array of barbiturated oligo(butylthiophene) molecules was directly visualized by STM at a liquid–solid interface. TEM, AFM and XRD revealed that the tapelike supramolecular polymers further organize into helical nanofibers in solution and bulk states. Bulk heterojunction solar cells of the helical nanofibers and soluble fullerene showed a power conversion efficiency of 4.5%, which is markedly high compared to that of the regioisomer of butyl chains organizing into 3D lamellar agglomerates. PMID:29780493

Electric Charge Accumulation in Polar and Non-Polar Polymers under Electron Beam Irradiation

NASA Astrophysics Data System (ADS)

Nagasawa, Kenichiro; Honjoh, Masato; Takada, Tatsuo; Miyake, Hiroaki; Tanaka, Yasuhiro

The electric charge accumulation under an electron beam irradiation (40 keV and 60 keV) was measured by using the pressure wave propagation (PWP) method in the dielectric insulation materials, such as polar polymeric films (polycarbonate (PC), polyethylene-naphthalate (PEN), polyimide (PI), and polyethylene-terephthalate (PET)) and non-polar polymeric films (polystyrene (PS), polypropylene (PP), polyethylene (PE) and polytetrafluoroethylene (PTFE)). The PE and PTFE (non-polar polymers) showed the properties of large amount of electric charge accumulation over 50 C/m3 and long saturation time over 80 minutes. The PP and PS (non-polar polymer) showed the properties of middle amount of charge accumulation about 20 C/m3 and middle saturation time about 1 to 20 minutes. The PC, PEN, PI and PET (polar polymers) showed the properties of small amount of charge accumulation about 5 to 20 C/m3 and within short saturation time about 1.0 minutes. This paper summarizes the relationship between the properties of charge accumulation and chemical structural formula, and compares between the electro static potential distribution with negative charged polymer and its chemical structural formula.

Electron beam irradiation induced compatibilization of immiscible polyethylene/ethylene vinyl acetate (PE/EVA) blends: Mechanical properties and morphology stability

NASA Astrophysics Data System (ADS)

Entezam, Mehdi; Aghjeh, Mir Karim Razavi; Ghaffari, Mehdi

2017-02-01

Gel content, mechanical properties and morphology of immiscible PE/EVA blends irradiated by high energy electron beam were studied. The results of gel content measurements showed that the capability of cross-linking of the blend samples increased with an increase of the EVA composition. Also, the gel content for most compositions of the blends displayed a positive deviation from the additive rule. The results of mechanical properties showed that the tensile strength and elongation at break of the samples increased and decreased, respectively, with irradiation dose. On the other hand, the mechanical properties of the irradiated blends also depicted a positive deviation from additive rule contrary to the un-irradiated blends. A synergistic effect observed for the mechanical properties improvement of the irradiated blends and it was attributed to the probable formation of the PE-graft-EVA copolymers at the interface of the blends during the irradiation process. A theoretical analysis revealed that irradiation induced synergistic effect was more significant for EVA-rich blends with weaker interfacial interaction as compared to PE-rich blends. The morphological analysis indicated that the blend morphology was not affected obviously, whereas it was stabilized by irradiation.

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

Janke, C.J.

Electron beam (EB) curing is a technology that promises, in certain applications, to deliver lower cost and higher performance polymer matrix composite (PMC) structures compared to conventional thermal curing processes. PMCs enhance performance by making products lighter, stronger, more durable, and less energy demanding. They are essential in weight- and performance-dominated applications. Affordable PMCs can enhance US economic prosperity and national security. US industry expects rapid implementation of electron beam cured composites in aircraft and aerospace applications as satisfactory properties are demonstrated, and implementation in lower performance applications will likely follow thereafter. In fact, at this time and partly becausemore » of discoveries made in this project, field demonstrations are underway that may result in the first fielded applications of electron beam cured composites. Serious obstacles preventing the widespread use of electron beam cured PMCs in many applications are their relatively poor interfacial properties and resin toughness. The composite shear strength and resin toughness of electron beam cured carbon fiber reinforced epoxy composites were about 25% and 50% lower, respectively, than those of thermally cured composites of similar formulations. The essential purpose of this project was to improve the mechanical properties of electron beam cured, carbon fiber reinforced epoxy composites, with a specific focus on composite shear properties for high performance aerospace applications. Many partners, sponsors, and subcontractors participated in this project. There were four government sponsors from three federal agencies, with the US Department of Energy (DOE) being the principal sponsor. The project was executed by Oak Ridge National Laboratory (ORNL), NASA and Department of Defense (DOD) participants, eleven private CRADA partners, and two subcontractors. A list of key project contacts is provided in Appendix A. In order to properly manage the large project team and properly address the various technical tasks, the CRADA team was organized into integrated project teams (IPT's) with each team focused on specific research areas. Early in the project, the end user partners developed ''exit criteria'', recorded in Appendix B, against which the project's success was to be judged. The project team made several important discoveries. A number of fiber coatings or treatments were developed that improved fiber-matrix adhesion by 40% or more, according to microdebond testing. The effects of dose-time and temperature-time profiles during the cure were investigated, and it was determined that fiber-matrix adhesion is relatively insensitive to the irradiation procedure, but can be elevated appreciably by thermal postcuring. Electron beam curable resin properties were improved substantially, with 80% increase in electron beam 798 resin toughness, and {approx}25% and 50% improvement, respectively, in ultimate tensile strength and ultimate tensile strain vs. earlier generation electron beam curable resins. Additionally, a new resin electron beam 800E was developed with generally good properties, and a very notable 120% improvement in transverse composite tensile strength vs. earlier generation electron beam cured carbon fiber reinforced epoxies. Chemical kinetics studies showed that reaction pathways can be affected by the irradiation parameters, although no consequential effects on material properties have been noted to date. Preliminary thermal kinetics models were developed to predict degree of cure vs. irradiation and thermal parameters. These models are continually being refined and validated. Despite the aforementioned impressive accomplishments, the project team did not fully realize the project objectives. The best methods for improving adhesion were combined with the improved electron beam 3K resin to make prepreg and uni-directional test laminates from which composite properties could be determined. Nevertheless, only minor improvements in the composite shear strength, and moderate improvements in the transverse tensile strength, were achieved. The project team was not satisfied with the laminate quality achieved, and low quality (specifically, high void fraction) laminates will compromise the composite properties. There were several problems with the prepregging and fabrication, many of them related to the use of new fiber treatments.« less

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

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

Adsorption of alanine with heteroatom substituted fullerene for solar cell application: A DFT study.

PubMed

Dheivamalar, S; Sugi, L; Ravichandran, K; Sriram, S

2018-09-05

C 20 is the most important fullerene cage and alanine is the simplest representation of a backbone unit of the protein. The absorption feasibility of alanine molecule in the Si-doped C 20 and B-doped C 20 fullerenes has been studied based on calculated electronic properties of fullerenes using density functional theory (DFT). In this work, we explore the ability of Si-doped C 20 , B-doped C 20 fullerene to interact with alanine at the DFT-B3LYP/6-31G, RHF level of theory. We find that noticeable structural change takes place in C 20 when one of its carbon is substituted with Si or B. The molecular geometry, electronic properties and vibrational analysis have also been performed on the title compounds. The NMR study reveals the aromaticity of the pure and doped fullerene compounds. Stability of the doped fullerene - alanine compound arises from hyper conjugative interactions. It leads to one of the major property of bioactivity, charge transfer and delocalization of charge and this properties has been analyzed using Natural Bond Orbital (NBO) analysis. The energy gap of the doped fullerene reveals that there is a decrease in the size of energy gap significantly, making them more reactive as compared to C 20 fullerene. Theoretical studies of the electronic spectra by using time - dependent density functional theory (TD-DFT) method were helpful to interpret the observed electronic transition state. We aim to optimize the performance of the solar cells by altering the frontier orbital energy gaps. Considering all studied properties, it may be inferred that the applicability of C 20 fullerene as the non-linear optical (NLO) material and its NLO property would increase on doping fullerene with Si and B atom. Specifically C 19 Si would be better among them. Copyright © 2018. Published by Elsevier B.V.

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

Brennan, Mathew D.; Spencer, Michelle J. S., E-mail: t-morishita@aist.go.jp, E-mail: michelle.spencer@rmit.edu.au; Morishita, Tetsuya, E-mail: t-morishita@aist.go.jp, E-mail: michelle.spencer@rmit.edu.au

Silicene is a relatively new material consisting of a two-dimensional sheet of silicon atoms. Functionalisation of silicene with different chemical groups has been suggested as a way to tune its electronic properties. In this work, density functional theory calculations and ab initio molecular dynamics simulations are used to examine the effects of functionalisation with naphthyl or anthracyl groups, which are two examples of small polycyclic aromatic hydrocarbons (PAHs). Different attachment positions on the naphthyl and anthracyl groups were compared, as well as different thicknesses of the silicene nanosheet. It was found that the carbon attachment position farthest from the bondmore » fusing the aromatic rings gave the more stable structures for both functional groups. All structures showed direct band gaps, with tuning of the band gap being achievable by increasing the length of the PAH or the thickness of the silicene. Hence, modifying the functional group or thickness of the silicene can both be used to alter the electronic properties of silicene making it a highly promising material for use in future electronic devices and sensors.« less

Prediction of the electronic structures, thermodynamic and mechanical properties in manganese doped magnesium-based alloys and their saturated hydrides based on density functional theory

NASA Astrophysics Data System (ADS)

Zhang, Ziying; Zhang, Huizhen; Zhao, Hui; Yu, Zhishui; He, Liang; Li, Jin

2015-04-01

The crystal structures, electronic structures, thermodynamic and mechanical properties of Mg2Ni alloy and its saturated hydride with different Mn-doping contents are investigated using first-principles density functional theory. The lattice parameters for the Mn-doped Mg2Ni alloys and their saturated hydrides decreased with an increasing Mn-doping content because of the smaller atomic size of Mn compared with that of Mg. Analysis of the formation enthalpies and electronic structures reveal that the partial substitution of Mg with Mn reduces the stability of Mg2Ni alloy and its saturated hydride. The calculated elastic constants indicate that, although the partial substitution of Mg with Mn lowers the toughness of the hexagonal Mg2Ni alloy, the charge/discharge cycles are elevated when the Mn-doping content is high enough to form the predicted intermetallic compound Mg3MnNi2.

Experimental and DFT studies of (E)-2-[2-(2,6-dichlorophenyl)ethenyl]-8-hydroxyquinoline: electronic and vibrational properties.

PubMed

Sun, Wenqi; Yuan, Guozan; Liu, Jingxin; Ma, Li; Liu, Chengbu

2013-04-01

The title molecule (E)-2-[2-(2,6-dichlorophenyl)ethenyl]-8-hydroxyquinoline (DPEQ) was synthesized and characterized by FT-IR, UV-vis, NMR spectroscopy. The molecular geometry, vibrational frequencies and gauge independent atomic orbital (GIAO) 1H and 13C NMR chemical shift values of the compound in the ground state have been calculated by using the density functional theory (DFT) method. All the assignments of the theoretical frequencies were performed by potential energy distributions using VEDA 4 program. The calculated results indicate that the theoretical vibrational frequencies, 1H and 13C NMR chemical shift values show good agreement with experimental data. The electronic properties like UV-vis spectral analysis and HOMO-LUMO analysis of DPEQ have been reported and compared with experimental data. Information about the size, shape, charge density distribution and site of chemical reactivity of the molecule has been obtained by mapping electron density isosurface with molecular electrostatic potential (MEP). Copyright © 2013 Elsevier B.V. All rights reserved.

Experimental and DFT studies of (E)-2-[2-(2,6-dichlorophenyl)ethenyl]-8-hydroxyquinoline: Electronic and vibrational properties

NASA Astrophysics Data System (ADS)

Sun, Wenqi; Yuan, Guozan; Liu, Jingxin; Ma, Li; Liu, Chengbu

2013-04-01

The title molecule (E)-2-[2-(2,6-dichlorophenyl)ethenyl]-8-hydroxyquinoline (DPEQ) was synthesized and characterized by FT-IR, UV-vis, NMR spectroscopy. The molecular geometry, vibrational frequencies and gauge independent atomic orbital (GIAO) 1H and 13C NMR chemical shift values of the compound in the ground state have been calculated by using the density functional theory (DFT) method. All the assignments of the theoretical frequencies were performed by potential energy distributions using VEDA 4 program. The calculated results indicate that the theoretical vibrational frequencies, 1H and 13C NMR chemical shift values show good agreement with experimental data. The electronic properties like UV-vis spectral analysis and HOMO-LUMO analysis of DPEQ have been reported and compared with experimental data. Information about the size, shape, charge density distribution and site of chemical reactivity of the molecule has been obtained by mapping electron density isosurface with molecular electrostatic potential (MEP).

Facile synthesis of hollow Co3O4 microspheres and its use as a rapid responsive CL sensor of combustible gases.

PubMed

Teng, Fei; Yao, Wenqing; Zheng, Youfei; Ma, Yutao; Xu, Tongguang; Gao, Guizhi; Liang, Shuhui; Teng, Yang; Zhu, Yongfa

2008-09-15

The hollow Co(3)O(4) microspheres (HCMs) were prepared by the carbonaceous templates, which did not need the surface pretreatment. The chemiluminescence (CL) and catalytic properties for CO oxidation over these hollow samples were evaluated. The samples were characterized by scanning electron microscopy (SEM), energy disperse spectra (EDS), transmission electron microscopy (TEM), selected area electron diffraction (ED), X-ray diffraction (XRD), temperature-programmed desorption (TPD) and N(2) adsorption. The influences of filter' band length, flow rate of gas, test temperature, and particle structure on CL intensities were mainly investigated. It was found that compared with the solid Co(3)O(4) particles (SCPs), HCMs had a stronger CL intensity, which was ascribed to its hollow structure; and that CL properties of the catalysts were well correlated with their reaction activities. Moreover, HCMs were used to fabricate a highly sensitive gas detector, which is a rapid and effective method for the selection of catalysts or the detection of environmental deleterious gases.

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

Dawson, P., E-mail: philip.dawson@manchester.ac.uk; Schulz, S.; Oliver, R. A.

In this paper, we compare and contrast the experimental data and the theoretical predictions of the low temperature optical properties of polar and nonpolar InGaN/GaN quantum well structures. In both types of structure, the optical properties at low temperatures are governed by the effects of carrier localisation. In polar structures, the effect of the in-built electric field leads to electrons being mainly localised at well width fluctuations, whereas holes are localised at regions within the quantum wells, where the random In distribution leads to local minima in potential energy. This leads to a system of independently localised electrons and holes.more » In nonpolar quantum wells, the nature of the hole localisation is essentially the same as the polar case but the electrons are now coulombically bound to the holes forming localised excitons. These localisation mechanisms are compatible with the large photoluminescence linewidths of the polar and nonpolar quantum wells as well as the different time scales and form of the radiative recombination decay curves.« less

Two-Dimensional Halide Perovskites: Tuning Electronic Activities of Defects

DOE PAGES

Liu, Yuanyue; Xiao, Hai; Goddard, William A.

2016-04-21

Two-dimensional (2D) halide perovskites are emerging as promising candidates for nanoelectronics and optoelectronics. To realize their full potential, it is important to understand the role of those defects that can strongly impact material properties. In contrast to other popular 2D semiconductors (e.g., transition metal dichalcogenides MX 2) for which defects typically induce harmful traps, we show that the electronic activities of defects in 2D perovskites are significantly tunable. For example, even with a fixed lattice orientation one can change the synthesis conditions to convert a line defect (edge or grain boundary) from electron acceptor to inactive site without deep gapmore » states. Here, we show that this difference originates from the enhanced ionic bonding in these perovskites compared with MX 2. The donors tend to have high formation energies and the harmful defects are difficult to form at a low halide chemical potential. Thus, we unveil unique properties of defects in 2D perovskites and suggest practical routes to improve them.« less

First-principles photoemission spectroscopy in DNA and RNA nucleobases from Koopmans-compliant functionals

NASA Astrophysics Data System (ADS)

Nguyen, Ngoc Linh; Borghi, Giovanni; Ferretti, Andrea; Marzari, Nicola

The determination of spectral properties of the DNA and RNA nucleobases from first principles can provide theoretical interpretation for experimental data, but requires complex electronic-structure formulations that fall outside the domain of applicability of common approaches such as density-functional theory. In this work, we show that Koopmans-compliant functionals, constructed to enforce piecewise linearity in energy functionals with respect to fractional occupation-i.e., with respect to charged excitations-can predict not only frontier ionization potentials and electron affinities of the nucleobases with accuracy comparable or superior with that of many-body perturbation theory and high-accuracy quantum chemistry methods, but also the molecular photoemission spectra are shown to be in excellent agreement with experimental ultraviolet photoemsision spectroscopy data. The results highlight the role of Koopmans-compliant functionals as accurate and inexpensive quasiparticle approximations to the spectral potential, which transform DFT into a novel dynamical formalism where electronic properties, and not only total energies, can be correctly accounted for.

Electrochemically Controlled Ion-exchange Property of Carbon Nanotubes/Polypyrrole Nanocomposite in Various Electrolyte Solutions

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

Choi, Daiwon; Zhu, Chengzhou; Fu, Shaofang

2016-09-15

The electrochemically controlled ion-exchange properties of multi-wall carbon nanotube (MWNT)/electronically conductive polypyrrole (PPy) polymer composite in the various electrolyte solutions have been investigated. The ion-exchange behavior, rate and capacity of the electrochemically deposited polypyrrole with and without carbon nanotube (CNT) were compared and characterized using cyclic voltammetry (CV), chronoamperometry (CA), electrochemical quartz crystal microbalance (EQCM), X-ray photoelectron spectroscopy (XPS) and scanning electron microscopy (SEM). It has been found that the presence of carbon nanotube backbone resulted in improvement in ion-exchange rate, stability of polypyrrole, and higher anion loading capacity per PPy due to higher surface area, electronic conductivity, porous structuremore » of thin film, and thinner film thickness providing shorter diffusion path. Chronoamperometric studies show that electrically switched anion exchange could be completed more than 10 times faster than pure PPy thin film. The anion selectivity of CNT/PPy film is demonstrated using X-ray photoelectron spectroscopy (XPS).« less

Dielectric properties of organic solvents from non-polarizable molecular dynamics simulation with electronic continuum model and density functional theory.

PubMed

Lee, Sanghun; Park, Sung Soo

2011-11-03

Dielectric constants of electrolytic organic solvents are calculated employing nonpolarizable Molecular Dynamics simulation with Electronic Continuum (MDEC) model and Density Functional Theory. The molecular polarizabilities are obtained by the B3LYP/6-311++G(d,p) level of theory to estimate high-frequency refractive indices while the densities and dipole moment fluctuations are computed using nonpolarizable MD simulations. The dielectric constants reproduced from these procedures are evaluated to provide a reliable approach for estimating the experimental data. An additional feature, two representative solvents which have similar molecular weights but are different dielectric properties, i.e., ethyl methyl carbonate and propylene carbonate, are compared using MD simulations and the distinctly different dielectric behaviors are observed at short times as well as at long times.

Free radical scavenging activities of yellow gentian (Gentiana lutea L.) measured by electron spin resonance.

PubMed

Kusar, A; Zupancic, A; Sentjurc, M; Baricevic, D

2006-10-01

Yellow gentian (Gentiana lutea L.) is a herbal species with a long-term use in traditional medicine due to its digestive and stomachic properties. This paper presents an investigation of the free radical scavenging activity of methanolic extracts of yellow gentian leaves and roots in two different systems using electron spin resonance (ESR) spectrometry. Assays were based on the stable free radical 1,1-diphenyl-2-picrylhydrazyl (DPPH) and the superoxide radicals (O2*-) generated by the xanthine/xanthine oxidase (X/XO) system. The results of gentian methanolic extracts were compared with the antioxidant capacity of synthetic antioxidant butylated hydroxyanisole (BHA). This study proves that yellow gentian leaves and roots exhibit considerable antioxidant properties, expressed either by their capability to scavenge DPPH or superoxide radicals.

Ab initio density functional theory investigation of structural and electronic properties of silicon carbide nanotube bundles

NASA Astrophysics Data System (ADS)

Moradian, Rostam; Behzad, Somayeh; Chegel, Raad

2008-10-01

By using ab initio density functional theory the structural and electronic properties of isolated and bundled (8,0) and (6,6) silicon carbide nanotubes (SiCNTs) are investigated. Our results show that for such small diameter nanotubes the inter-tube interaction causes a very small radial deformation, while band splitting and reduction of the semiconducting energy band gap are significant. We compared the equilibrium interaction energy and inter-tube separation distance of (8,0) SiCNT bundle with (10,0) carbon nanotube (CNT) bundle where they have the same radius. We found that there is a larger inter-tube separation and weaker inter-tube interaction in the (8,0) SiCNT bundle with respect to (10,0) CNT bundle, although they have the same radius.

Structural and vibrational properties of solid nitromethane under high pressure by density functional theory.

PubMed

Liu, Hong; Zhao, Jijun; Wei, Dongqing; Gong, Zizheng

2006-03-28

The structural, vibrational, and electronic properties of solid nitromethane under hydrostatic pressure of up to 20 GPa have been studied using density functional theory. The changes of cell volume, the lattice constants, and the molecular geometry of solid nitromethane under hydrostatic loading are examined, and the bulk modulus B0 and its pressure derivative B0' are fitted from the volume-pressure relation. Our theoretical results are compared with available experiments. The change of electron band gap of nitromethane under high pressure is also discussed. Based on the optimized crystal structures, the vibrational frequencies for the internal and lattice modes of the nitromethane crystal at ambient and high pressures are computed, and the pressure-induced frequency shifts of these modes are discussed.

Quantum Theory of Rare-Earth Magnets

NASA Astrophysics Data System (ADS)

Miyake, Takashi; Akai, Hisazumi

2018-04-01

Strong permanent magnets mainly consist of rare earths (R) and transition metals (T). The main phase of the neodymium magnet, which is the strongest magnet, is Nd2Fe14B. Sm2Fe17N3 is another magnet compound having excellent magnetic properties comparable to those of Nd2Fe14B. Their large saturation magnetization, strong magnetocrystalline anisotropy, and high Curie temperature originate from the interaction between the T-3d electrons and R-4f electrons. This article discusses the magnetism of rare-earth magnet compounds. The basic theory and first-principles calculation approaches for quantitative description of the magnetic properties are presented, together with applications to typical compounds such as Nd2Fe14B, Sm2Fe17N3, and the recently synthesized NdFe12N.

Theoretical investigation of geometries, stabilities, electronic and optical properties for advanced Ag{sub n}@(ZnO){sub 42} (n=6-18) hetero-nanostructure

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

Cheng, Hai-Xia; Department of Physics, National University of Singapore, 117542; Wang, Xiao-Xu

The structural properties of Ag{sub n}@(ZnO){sub 42} (n=6-18) core-shell nanoparticles have been investigated by the first principles calculations, and the core-shell nanostructure with n=13 is proved to be the most stable one for the first time. Ag{sub 13}@(ZnO){sub 42} core-shell nanostructure possesses higher chemistry activity and shows a red shift phenomenon in the light of the absorption spectrum compare to the (ZnO){sub 48}, this can be confirmed by the calculated electron structure. The visible-light could be absorbed by Ag{sub 13}@(ZnO){sub 42} to improve the photo-catalysis of (ZnO){sub 48} nanostructure. Our results show good agreement with experiments.

EPR studies of the vitamin K 1 semiquinone radical anion. Comparison to the electron acceptor A 1 in green plant photosystem I

NASA Astrophysics Data System (ADS)

Thurnauer, Marion C.; Brown, James W.; Gast, P.; Feezel, Laura L.

Suggestions that the electron acceptor, A 1, in Photosystem I is a quinone have come from both optical and epr experiments. Vitamin K 1 (phylloquinone) is present in the PSI complex with a stoichiometry of two molecules per reaction center. In order to determine if A 1 can be identified with vitamin K 1, X-band and Q-band epr properties of the vitamin K 1 radical anion in frozen alcohol solutions are examined. The results are compared to the epr properties that have been observed for the reduced A 1 acceptor in vivo. The g-values obtained for the vitamin K 1 radical anion are consistent with identifying A 1 with vitamin K 1.

Thermoelectric properties of n and p-type cubic and tetragonal XTiO3 (X = Ba,Pb): A density functional theory study

NASA Astrophysics Data System (ADS)

Rahman, Gul; Rahman, Altaf Ur

2017-12-01

Thermoelectric properties of cubic (C) and tetragonal (T) BaTiO3 (BTO) and PbTiO3 (PTO) are investigated using density functional theory together with semiclassical Boltzmann's transport theory. Both electron and hole doped BTO and PTO are considered in 300-500 K temperature range. We observed that C-BTO has larger power factor(PF) when doped with holes, whereas n-type carrier concentration in C-PTO has larger PF. Comparing both BTO and PTO, C-PTO has larger figure of merit ZT. Tetragonal distortion reduces the Seebeck coefficient S in n-doped PTO, and the electronic structures revealed that such reduction in S is mainly caused by the increase in the optical band gaps (Γ - Γ and Γ-X).

First principles study of pressure induced polymorphic phase transition in KNO3

NASA Astrophysics Data System (ADS)

Yedukondalu, N.; Vaitheeswaran, G.

2015-06-01

We report the structural, elastic, electronic, and vibrational properties of polymorphic phases II and III of KNO3 based on density functional theory (DFT). Using semi-empirical dispersion correction (DFT-D2) method, we predicted the correct thermodynamic ground state of KNO3 and the obtained ground state properties of the polymorphs are in good agreement with the experiments. We further used this method to calculate the elastic constants, IR and Raman spectra, vibrational frequencies and their assignment of these polymorphs. The calculated Tran Blaha-modified Becke Johnson (TB-mBJ) electronic structure shows that both the polymorphic phases are direct band gap insulators with mixed ionic and covalent bonding. Also the TB-mBJ band gaps are improved over standard DFT functionals which are comparable with the available experiments.

Few-quintuple Bi₂Te₃ nanofilms as potential thermoelectric materials.

PubMed

Zhou, Gang; Wang, Dong

2015-01-29

The thermoelectric transport properties of p-type Bi₂Te₃ nanofilms with various quintuple layers (QL) were systematically investigated based on ab initio electronic structure calculations and Boltzmann transport equations. Our results demonstrated that p-type few-quintuple Bi₂Te₃ nanofilms could exhibit high thermoelectric performance. It was found out that the 1QL Bi₂Te₃ nanofilm had the highest ZT value as compared with other nanofilms, which is mainly attributed to the significant enhancement of the density of states near the edge of the valence band resulting from the strong coupling between the top and bottom electronic states and the quantum confinement effect. The dependence of the thermoelectric transport properties on carrier concentration and temperature was also discussed in detail, which can be useful for searching high-efficiency few-quintuple Bi₂Te₃ thermoelectric nanofilms.

Synthesis, Structure, Te Alloying, and Physical Properties of CuSbS 2

DOE PAGES

Hobbis, Dean; Wei, Kaya; Wang, Hsin; ...

2017-10-30

Materials with very low thermal conductivities continue to be of interest for a variety of applications. In this paper, we synthesized CuSbS 2 employing a mechanical alloying technique in order to investigate its physical properties. The trigonal pyramid arrangement of the S atoms around the Sb atoms allows for lone-pair electron formation that results in very low thermal conductivity. Finally, in addition to thermal properties, the structural, electrical, and optical properties, as well as compositional stability measurements, are also discussed. CuSbS 1.8Te 0.2 was similarly synthesized and characterized in order to compare its structural and transport properties with that ofmore » CuSbS 2, in addition to investigating the effect of Te alloying on these properties.« less

Synthesis, Structure, Te Alloying, and Physical Properties of CuSbS 2

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

Hobbis, Dean; Wei, Kaya; Wang, Hsin

Materials with very low thermal conductivities continue to be of interest for a variety of applications. In this paper, we synthesized CuSbS 2 employing a mechanical alloying technique in order to investigate its physical properties. The trigonal pyramid arrangement of the S atoms around the Sb atoms allows for lone-pair electron formation that results in very low thermal conductivity. Finally, in addition to thermal properties, the structural, electrical, and optical properties, as well as compositional stability measurements, are also discussed. CuSbS 1.8Te 0.2 was similarly synthesized and characterized in order to compare its structural and transport properties with that ofmore » CuSbS 2, in addition to investigating the effect of Te alloying on these properties.« less

In-situ electrical, mechanical and electrochemical characterizations of one-dimensional nanostructures

NASA Astrophysics Data System (ADS)

Mir Shah Ghassemi, Seyyed Hessam

One-dimensional nanostructures initiated new aspects to the materials applications due to their superior properties compared to the bulk materials. Properties of nanostructures have been characterized by many techniques and used for various device applications. However, simultaneous correlation between the physical and structural properties of these nanomaterials has not been widely investigated. Therefore, it is necessary to perform in-situ study on the physical and structural properties of nanomaterials to understand their relation. In this work, we will use a unique instrument to perform real time atomic force microscopy (AFM) and scanning tunneling microscopy (STM) of nanomaterials inside a transmission electron microscopy (TEM) system. This AFM/STM-TEM system is used to investigate the mechanical, electrical, and electrochemical properties of boron nitride nanotubes (BNNTs) and Silicon nanorods (SiNRs). BNNTs are one of the subjects of this PhD research due to their comparable, and in some cases superior, properties compared to carbon nanotubes. Therefore, to further develop their applications, it is required to investigate these characteristics in atomic level. In this research, the mechanical properties of multi-walled BNNTs were first studied. Several tests were designed to study and characterize their real-time deformation behavior to the applied force. Observations revealed that BNNTs possess highly flexible structures under applied force. Detailed studies were then conducted to understand the bending mechanism of the BNNTs. Formations of reversible ripples were observed and described in terms of thermodynamic energy of the system. Fracture failure of BNNTs were initiated at the outermost walls and characterized to be brittle. Second, the electrical properties of individual BNNTs were studied. Results showed that the bandgap and electronic properties of BNNTs can be engineered by means of applied strain. It was found that the conductivity, electron concentration and carrier mobility of BNNTs can be tuned as a function of applied stress. Although, BNNTs are considered to be candidate for field emission applications, observations revealed that their properties degrade upon cycles of emissions. Results showed that due to the high emission current density, the temperature of the sample was increased and reached to the decomposition temperature at which the B-N bonds start to break. In addition to BNNTs, we have also performed in-situ study on the electrochemical properties of silicon nanorods (SiNRs). Specifically, lithiation and delithiation of SiNRs were studied by our STM-TEM system. Our observations showed the direct formation of Li22Si 5 phases as a result of lithium intercalation. Radial expansion of the anode materials were observed and characterized in terms of size-scale. Later, the formation and growth of the lithium fibers on the surface of the anode materials were observed and studied. Results revealed the formation of lithium islands inside the ionic liquid electrolyte which then grew as Li dendrite toward the cathode material.

Electron transfer function versus oxygen delivery: a comparative study for several hexacoordinated globins across the animal kingdom.

PubMed

Kiger, Laurent; Tilleman, Lesley; Geuens, Eva; Hoogewijs, David; Lechauve, Christophe; Moens, Luc; Dewilde, Sylvia; Marden, Michael C

2011-01-01

Caenorhabditis elegans globin GLB-26 (expressed from gene T22C1.2) has been studied in comparison with human neuroglobin (Ngb) and cytoglobin (Cygb) for its electron transfer properties. GLB-26 exhibits no reversible binding for O(2) and a relatively low CO affinity compared to myoglobin-like globins. These differences arise from its mechanism of gaseous ligand binding since the heme iron of GLB-26 is strongly hexacoordinated in the absence of external ligands; the replacement of this internal ligand, probably the E7 distal histidine, is required before binding of CO or O(2) as for Ngb and Cygb. Interestingly the ferrous bis-histidyl GLB-26 and Ngb, another strongly hexacoordinated globin, can transfer an electron to cytochrome c (Cyt-c) at a high bimolecular rate, comparable to those of inter-protein electron transfer in mitochondria. In addition, GLB-26 displays an unexpectedly rapid oxidation of the ferrous His-Fe-His complex without O(2) actually binding to the iron atom, since the heme is oxidized by O(2) faster than the time for distal histidine dissociation. These efficient mechanisms for electron transfer could indicate a family of hexacoordinated globin which are functionally different from that of pentacoordinated globins.

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

Comprehensive Characterization of Extended Defects in Semiconductor Materials by a Scanning Electron Microscope.

PubMed

Hieckmann, Ellen; Nacke, Markus; Allardt, Matthias; Bodrov, Yury; Chekhonin, Paul; Skrotzki, Werner; Weber, Jörg

2016-05-28

Extended defects such as dislocations and grain boundaries have a strong influence on the performance of microelectronic devices and on other applications of semiconductor materials. However, it is still under debate how the defect structure determines the band structure, and therefore, the recombination behavior of electron-hole pairs responsible for the optical and electrical properties of the extended defects. The present paper is a survey of procedures for the spatially resolved investigation of structural and of physical properties of extended defects in semiconductor materials with a scanning electron microscope (SEM). Representative examples are given for crystalline silicon. The luminescence behavior of extended defects can be investigated by cathodoluminescence (CL) measurements. They are particularly valuable because spectrally and spatially resolved information can be obtained simultaneously. For silicon, with an indirect electronic band structure, CL measurements should be carried out at low temperatures down to 5 K due to the low fraction of radiative recombination processes in comparison to non-radiative transitions at room temperature. For the study of the electrical properties of extended defects, the electron beam induced current (EBIC) technique can be applied. The EBIC image reflects the local distribution of defects due to the increased charge-carrier recombination in their vicinity. The procedure for EBIC investigations is described for measurements at room temperature and at low temperatures. Internal strain fields arising from extended defects can be determined quantitatively by cross-correlation electron backscatter diffraction (ccEBSD). This method is challenging because of the necessary preparation of the sample surface and because of the quality of the diffraction patterns which are recorded during the mapping of the sample. The spatial resolution of the three experimental techniques is compared.

Comprehensive Characterization of Extended Defects in Semiconductor Materials by a Scanning Electron Microscope

PubMed Central

Hieckmann, Ellen; Nacke, Markus; Allardt, Matthias; Bodrov, Yury; Chekhonin, Paul; Skrotzki, Werner; Weber, Jörg

2016-01-01

Extended defects such as dislocations and grain boundaries have a strong influence on the performance of microelectronic devices and on other applications of semiconductor materials. However, it is still under debate how the defect structure determines the band structure, and therefore, the recombination behavior of electron-hole pairs responsible for the optical and electrical properties of the extended defects. The present paper is a survey of procedures for the spatially resolved investigation of structural and of physical properties of extended defects in semiconductor materials with a scanning electron microscope (SEM). Representative examples are given for crystalline silicon. The luminescence behavior of extended defects can be investigated by cathodoluminescence (CL) measurements. They are particularly valuable because spectrally and spatially resolved information can be obtained simultaneously. For silicon, with an indirect electronic band structure, CL measurements should be carried out at low temperatures down to 5 K due to the low fraction of radiative recombination processes in comparison to non-radiative transitions at room temperature. For the study of the electrical properties of extended defects, the electron beam induced current (EBIC) technique can be applied. The EBIC image reflects the local distribution of defects due to the increased charge-carrier recombination in their vicinity. The procedure for EBIC investigations is described for measurements at room temperature and at low temperatures. Internal strain fields arising from extended defects can be determined quantitatively by cross-correlation electron backscatter diffraction (ccEBSD). This method is challenging because of the necessary preparation of the sample surface and because of the quality of the diffraction patterns which are recorded during the mapping of the sample. The spatial resolution of the three experimental techniques is compared. PMID:27285177

Electronic and optical properties of GaSb:N from first principles

NASA Astrophysics Data System (ADS)

Jadaun, Priyamvada; Nair, Hari; Lordi, Vincenzo; Bank, Seth; Banerjee, Sanjay

2014-03-01

We present an ab-initio study of dilute nitride III-Vs, focusing on dilute nitride GaSb (GaSb:N). GaSb:N displays promise towards realization of optoelectronic devices accessing the mid-infrared wavelength regime. Theoretical and experimental results on its electronic and optical properties are however few. To address this, we present a first principles, density functional theory study using the hybrid HSE06 exchange-correlation functional of GaSb doped with 1.6% nitrogen. We conduct a comparative study on GaAs:N, also with 1.6% nitrogen mole fraction, and find that GaSb:N has a smaller band gap and displays more band gap bowing than GaAs:N. In addition we examine the orbital character of the bands, finding the lowest conduction band to be quasi-delocalized, with a large N-3s contribution. At high concentrations, the N atoms interact via the host matrix, forming a dispersive band of their own which governs optoelectronic properties and dominates band gap bowing. While this band drives the optical and electronic properties of GaSb:N, its physics is not captured by traditional models for dilute-nitrides. We thus propose that a complete theory of dilute-nitrides should incorporate orbital character examination, especially at high N concentrations. Texas Advanced Computing Center (TACC), U.S. Department of Energy, Lawrence Livermore National Laboratory under contract DE-AC52-07NA27344.

Effect of carrier doping and external electric field on the optical properties of graphene quantum dots

NASA Astrophysics Data System (ADS)

Basak, Tista; Basak, Tushima

2018-02-01

In this paper, we demonstrate that the optical properties of finite-sized graphene quantum dots can be effectively controlled by doping it with different types of charge carriers (electron/hole). In addition, the role played by a suitably directed external electric field on the optical absorption of charge-doped graphene quantum dots have also been elucidated. The computations have been performed on diamond-shaped graphene quantum dot (DQD) within the framework of the Pariser-Parr-Pople (PPP) model Hamiltonian, which takes into account long-range Coulomb interactions. Our results reveal that the energy band-gap increases when the DQD is doped with holes while it decreases on doping it with electrons. Further, the optical absorption spectra of DQD exhibits red/blue-shift on doping with electrons/holes. Our computations also indicate that the application of external transverse electric field results in a substantial blue-shift of the optical spectrum for charge-doped DQD. However, it is observed that the influence of charge-doping is more prominent in tuning the optical properties of finite-sized graphene quantum dots as compared to externally applied electric field. Thus, tailoring the optical properties of finite-sized graphene quantum dots by manipulative doping with charge carriers and suitably aligned external electric field can greatly enhance its potential application in designing nano-photonic devices.

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.

Atomic Covalent Functionalization of Graphene

PubMed Central

Johns, James E.; Hersam, Mark C.

2012-01-01

Conspectus Although graphene’s physical structure is a single atom thick, two-dimensional, hexagonal crystal of sp2 bonded carbon, this simple description belies the myriad interesting and complex physical properties attributed to this fascinating material. Because of its unusual electronic structure and superlative properties, graphene serves as a leading candidate for many next generation technologies including high frequency electronics, broadband photodetectors, biological and gas sensors, and transparent conductive coatings. Despite this promise, researchers could apply graphene more routinely in real-world technologies if they could chemically adjust graphene’s electronic properties. For example, the covalent modification of graphene to create a band gap comparable to silicon (~1 eV) would enable its use in digital electronics, and larger band gaps would provide new opportunities for graphene-based photonics. Towards this end, researchers have focused considerable effort on the chemical functionalization of graphene. Due to its high thermodynamic stability and chemical inertness, new methods and techniques are required to create covalent bonds without promoting undesirable side reactions or irreversible damage to the underlying carbon lattice. In this Account, we review and discuss recent theoretical and experimental work studying covalent modifications to graphene using gas phase atomic radicals. Atomic radicals have sufficient energy to overcome the kinetic and thermodynamic barriers associated with covalent reactions on the basal plane of graphene but lack the energy required to break the C-C sigma bonds that would destroy the carbon lattice. Furthermore, because they are atomic species, radicals substantially reduce the likelihood of unwanted side reactions that confound other covalent chemistries. Overall, these methods based on atomic radicals show promise for the homogeneous functionalization of graphene and the production of new classes of two-dimensional materials with fundamentally different electronic and physical properties. Specifically, we focus on recent studies of the addition of atomic hydrogen, fluorine, and oxygen to the basal plane of graphene. In each of these reactions a high energy, activating step initiates the process, breaking the local π structure and distorting the surrounding lattice. Scanning tunneling microscopy experiments reveal that substrate mediated interactions often dominate when the initial binding event occurs. We then compare these substrate effects with the results of theoretical studies that typically assume a vacuum environment. As the surface coverage increases, clusters often form around the initial distortion, and the stoichiometric composition of the saturated end product depends strongly on both the substrate and reactant species. In addition to these chemical and structural observations, we review how covalent modification can extend the range of physical properties that are achievable in two-dimensional materials. PMID:23030800

Effects of K and Pt promoters on the performance of cobalt catalyst supported on CNTs

NASA Astrophysics Data System (ADS)

Zabidi, Noor Asmawati Mohd; Ali, Sardar; Subbarao, Duvvuri

2014-10-01

This paper presents a comparative study on the effects of incorporation of potassium (K) and platinum (Pt) as promoters on the physicochemical properties of cobalt catalyst. The catalyst was prepared by a wet impregnation method on a CNTs support. Samples were characterized using transmission electron microscopy (TEM), H2-temperature-programmed reduction (TPR) and X-ray photoelectron spectroscopy (XPS) techniques. Fischer-Tropsch Synthesis (FTS) was carried out in a fixed-bed microreactor at 543 K and 1 atm, with H2/ CO = 2v / v and space velocity, SV of 12 L/g.h for 5 hours. The K-promoted and Pt-promoted Co catalysts have different physicochemical properties and catalytic performances compared to that of the un-promoted Co catalyst. XPS analysis revealed that K and Pt promoters induced electronic modifications as exhibited by the shifts in the Co binding energies. Incorporation of 0.06 wt% K and 0.06 wt% Pt in Co/CNTs catalyst resulted in an increase in the CO conversion and C5+ selectivity and a decrease in methane selectivity. Potassium was found to be a better promoter for Co/CNTs catalyst compared to platinum.

Structural properties, vibrational spectra and surface-enhanced Raman scattering of 2,4,6-trichloro- and tribromoanilines: A comparative study

NASA Astrophysics Data System (ADS)

Haruna, Kabiru; Saleh, Tawfik A.; Al Thagfi, Jameel; Al-Saadi, Abdulaziz A.

2016-10-01

A comparative electronic and spectroscopic analysis of 2,4,6-trichloroaniline (TCA) and 2,4,6-tribromoaniline (TBA) was carried out by theoretical and experimental techniques. The NH2 inversion barrier in TCA and TBA molecules was predicted to be three times less than that in aniline and 2,4,6-trifluoroaniline. The size of the halogen substituents in the ortho positions is shown by density functional theory to play an important role in determining the electronic and structural properties of the amino group in the investigated haloaniline derivatives. A thorough interpretation of the infrared and Raman spectra has been performed on the basis of the observed and calculated infrared and Raman spectra as well as calculated potential energy distribution values. In addition, the SERS spectra for both trihaloanilines were successfully collected up to a concentration of 10-6 M using aged hydroxylamine-reduced silver colloid as an active substrate for TCA and TBA. SERS intensities of several peaks were found to linearly change with concentration allowing quantitative analyses of TCA and TBA. A relatively stronger interaction in the case of TBA-silver colloids is predicted compared to the TCA analogue.

An Investigation of Sintering Parameters on Titanium Powder for Electron Beam Melting Processing Optimization.

PubMed

Drescher, Philipp; Sarhan, Mohamed; Seitz, Hermann

2016-12-01

Selective electron beam melting (SEBM) is a relatively new additive manufacturing technology for metallic materials. Specific to this technology is the sintering of the metal powder prior to the melting process. The sintering process has disadvantages for post-processing. The post-processing of parts produced by SEBM typically involves the removal of semi-sintered powder through the use of a powder blasting system. Furthermore, the sintering of large areas before melting decreases productivity. Current investigations are aimed at improving the sintering process in order to achieve better productivity, geometric accuracy, and resolution. In this study, the focus lies on the modification of the sintering process. In order to investigate and improve the sintering process, highly porous titanium test specimens with various scan speeds were built. The aim of this study was to decrease build time with comparable mechanical properties of the components and to remove the residual powder more easily after a build. By only sintering the area in which the melt pool for the components is created, an average productivity improvement of approx. 20% was achieved. Tensile tests were carried out, and the measured mechanical properties show comparatively or slightly improved values compared with the reference.

Carbo-cyclohexadienes vs. carbo-benzenes: structure and conjugative properties† †The investigations presented in this report have been performed within the framework of the French-Ukrainian GDRI “Groupement Franco-Ukrainien en Chimie Moléculaire” funded by the CNRS. ‡ ‡Electronic supplementary information (ESI) available: Experimental details, spectroscopic and crystallographic data. CCDC 1003439, 951896 and 951897. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c4sc02742f Click here for additional data file. Click here for additional data file.

PubMed Central

Rives, Arnaud; Baglai, Iaroslav; Barthes, Cécile; Saffon-Merceron, Nathalie; Saquet, Alix; Voitenko, Zoia; Volovenko, Yulian

2015-01-01

Ideally C s-/C 2v-symmetric chromophores, constituted by two electro-active groups conjugated through the carbo-mer of the cyclohexa-1,3-diene core, are selectively prepared by the SnCl2-mediated reduction of tailored hexaoxy-[6]pericyclynes: in the latter substrates, one of the 1,4-dioxybut-2-yne edges is “chemically locked” by two CF3 substituents preventing complete reduction to the corresponding aromatic carbo-benzenic core, which is expected to be more “π-insulating” between the electro-active ends. The bis-trifluoromethylated carbo-cyclohexadiene products are also shown to be significantly stabilized with respect to their bis-phenylated analogues. Their structural (crystal X-ray diffraction analyses), spectroscopical (NMR and UV-vis spectra), physio-optical (dichromism in solution) and electrochemical (cyclic voltammograms) properties are compared on the basis of the electron-donating/electron-withdrawing nature of the substituents. These properties are also compared with those of their aromatic carbo-benzene and flexible carbo-n-butadiene counterparts. PMID:29560201

Electronic characteristics of Tl 2Ba 2CuO 6. Fermi surface, positron wavefunction, electric field gradients, and transport parameters

NASA Astrophysics Data System (ADS)

Singh, David J.; Pickett, Warren E.

1992-12-01

A number of properties identifiable from the electronic bands and one-electron wavefunctions have been obtained from a well converged self-consistent calculation of the electronic structure of Tl 2Ba 2CuO 6. The Fermi surface is found to consist of two sheets: a two-dimensional barrel surface arising from the CuO 2 layer, and a three-dimensional spheroid arising from states with strong TlO character but actually extending throughout all layers of the structure. This feature has important implications for the transport properties, and especially for the degree of anisotropy. We compare with transport data on single crystals of Tl 2Ba 2CuO 6. The calculated Fermi surface of the spheroid is found to be in substantial agreement with the measured period of magnetization oscillations in the de Haas-van Alphen effect by Kido et al. The positron wavefunction engulfs the CuO 2 layers, making this material a promising case for mapping out with positron 2D-ACAR the layer-derived Fermi surface that is believed to be central to high-temperature superconductivity. The electric field gradients are predicted and compared with calculations for other cuprates. The Hall coefficient RHxyz (carrier motion on the a-b plane) is found to be positive and within a factor of 1.5 of that measured on ceramic samples, while the other non-vanishing component of the Hall tensor is predicted to be negative.

Efficient method for computing the electronic transport properties of a multiterminal system

NASA Astrophysics Data System (ADS)

Lima, Leandro R. F.; Dusko, Amintor; Lewenkopf, Caio

2018-04-01

We present a multiprobe recursive Green's function method to compute the transport properties of mesoscopic systems using the Landauer-Büttiker approach. By introducing an adaptive partition scheme, we map the multiprobe problem into the standard two-probe recursive Green's function method. We apply the method to compute the longitudinal and Hall resistances of a disordered graphene sample, a system of current interest. We show that the performance and accuracy of our method compares very well with other state-of-the-art schemes.

A first principles study on newly proposed (Ca/Sr/Ba)Fe2Bi2 compounds with their parent compounds

NASA Astrophysics Data System (ADS)

Sundareswari, M.; Jayalakshmi, D. S.; Viswanathan, E.

2016-02-01

The structural, electronic, bonding and magnetic properties of newly proposed iron-based compounds viz., CaFe2Bi2, SrFe2Bi2, BaFe2Bi2 with their Fermi surface topology are reported here for the first time by means of first principles calculation. All these properties of newly proposed compounds are compared and analysed along with their respective parent compounds namely (Ca,Sr,Ba)Fe2As2.

Unique properties of halide perovskites as possible origins of the superior solar cell performance.

PubMed

Yin, Wan-Jian; Shi, Tingting; Yan, Yanfa

2014-07-16

Halide perovskites solar cells have the potential to exhibit higher energy conversion efficiencies with ultrathin films than conventional thin-film solar cells based on CdTe, CuInSe2 , and Cu2 ZnSnSe4 . The superior solar-cell performance of halide perovskites may originate from its high optical absorption, comparable electron and hole effective mass, and electrically clean defect properties, including point defects and grain boundaries. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Influence of central metalloligand geometry on electronic communication between metals: syntheses, crystal structures, MMCT properties of isomeric cyanido-bridged Fe2Ru complexes, and TDDFT calculations.

PubMed

Ma, Xiao; Lin, Chen-Sheng; Hu, Sheng-Min; Tan, Chun-Hong; Wen, Yue-Hong; Sheng, Tian-Lu; Wu, Xin-Tao

2014-06-02

To investigate how the central metalloligand geometry influences distant or vicinal metal-to-metal charge-transfer (MMCT) properties of polynuclear complexes, cis- and trans-isomeric heterotrimetallic complexes, and their one- and two-electron oxidation products, cis/trans-[Cp(dppe)Fe(II)NCRu(II)(phen)2CN-Fe(II)(dppe)Cp][PF6]2 (cis/trans-1[PF6]2), cis/trans-[Cp(dppe)Fe(II)NCRu(II)(phen)2CNFe(III)-(dppe)Cp][PF6]3 (cis/trans-1[PF6]3) and cis/trans-[Cp(dppe)Fe(III)NCRu(II)(phen)2CN-Fe(III)(dppe)Cp][PF6]4 (cis/trans-1[PF6]4) have been synthesized and characterized. Electrochemical measurements show the presence of electronic interactions between the two external Fe(II) atoms of the cis- and trans-isomeric complexes cis/trans-1[PF6]2. The electronic properties of all these complexes were studied and compared by spectroscopic techniques and TDDFT//DFT calculations. As expected, both mixed valence complexes cis/trans-1[PF6]3 exhibited different strong absorption signals in the NIR region, which should mainly be attributed to a transition from an MO that is delocalized over the Ru(II)-CN-Fe(II) subunit to a Fe(III) d orbital with some contributions from the co-ligands. Moreover, the NIR transition energy in trans-1[PF6]3 is lower than that in cis-1[PF6]3, which is related to the symmetry of their molecular orbitals on the basis of the molecular orbital analysis. Also, the electronic spectra of the two-electron oxidized complexes show that trans-1[PF6]4 possesses lower vicinal Ru(II) → Fe(III) MMCT transition energy than cis-1[PF6]4. Moreover, the assignment of MMCT transition of the oxidized products and the differences of the electronic properties between the cis and trans complexes can be well rationalized using TDDFT//DFT calculations. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Silver Nanoparticles Mediated by Costus afer Leaf Extract: Synthesis, Antibacterial, Antioxidant and Electrochemical Properties.

PubMed

Elemike, Elias E; Fayemi, Omolola E; Ekennia, Anthony C; Onwudiwe, Damian C; Ebenso, Eno E

2017-04-29

Synthesis of metallic and semiconductor nanoparticles through physical and chemical routes has been extensively reported. However, green synthesized metal nanoparticles are currently in the limelight due to the simplicity, cost-effectiveness and eco-friendliness of their synthesis. This study explored the use of aqueous leaf extract of Costus afer in the synthesis of silver nanoparticles (CA-AgNPs). The optical and structural properties of the resulting silver nanoparticles were studied using UV-visible spectroscopy, scanning electron microscopy (SEM), transmission electron microscopy (TEM) and Fourier transform infra-red spectrophotometer (FTIR). TEM images of the silver nanoparticles confirmed the existence of monodispersed spherical nanoparticles with a mean size of 20 nm. The FTIR spectra affirmed the presence of phytochemicals from the Costus afer leaf extract on the surface of the silver nanoparticles. The electrochemical characterization of a CA-AgNPs/multiwalled carbon nanotubes (MWCNT)-modified electrode was carried out to confirm the charge transfer properties of the nanocomposites. The comparative study showed that the CA-AgNPs/MWCNT-modified electrode demonstrated faster charge transport behaviour. The anodic current density of the electrodes in Fe(CN)₆] 4- /[Fe(CN)₆] 3- redox probe follows the order: GCE/CA-Ag/MWCNT (550 mA/cm²) > GCE/MWCNT (270 mA/cm²) > GCE (80 mA/cm²) > GCE/CA-Ag (7.93 mA/cm²). The silver nanoparticles were evaluated for their antibacterial properties against Gram negative ( Escherichia coli, Klebsiella pneumonia, Pseudomonas aeruginosa ) and Gram positive ( Bacillus subtilis and Staphylococcus aureus ) pathogens. The nanoparticles exhibited better inhibition of the bacterial strains compared to the precursors (leaf extract of Costus afer and silver nitrate). Furthermore, the ability of the nanoparticles to scavenge DPPH radicals at different concentrations was studied using the DPPH radical scavenging assay and compared to that of the leaf extract and ascorbic acid. The nanoparticles were better DPPH scavengers compared to the leaf extract and their antioxidant properties compared favorably the antioxidant results of ascorbic acid. The green approach to nanoparticles synthesis carried out in this research work is simple, non-polluting, inexpensive and non-hazardous.

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.

Melt processing and property testing of a model system of plastics contained in waste from electrical and electronic equipment.

PubMed

Triantou, Marianna I; Tarantili, Petroula A; Andreopoulos, Andreas G

2015-05-01

In the present research, blending of polymers used in electrical and electronic equipment, i.e. acrylonitrile-butadiene-styrene terpolymer, polycarbonate and polypropylene, was performed in a twin-screw extruder, in order to explore the effect process parameters on the mixture properties, in an attempt to determine some characteristics of a fast and economical procedure for waste management. The addition of polycarbonate in acrylonitrile-butadiene-styrene terpolymer seemed to increase its thermal stability. Also, the addition of polypropylene in acrylonitrile-butadiene-styrene terpolymer facilitates its melt processing, whereas the addition of acrylonitrile-butadiene-styrene terpolymer in polypropylene improves its mechanical performance. Moreover, the upgrading of the above blends by incorporating 2 phr organically modified montmorillonite was investigated. The prepared nanocomposites exhibit greater tensile strength, elastic modulus and storage modulus, as well as higher melt viscosity, compared with the unreinforced blends. The incorporation of montmorillonite nanoplatelets in polycarbonate-rich acrylonitrile-butadiene-styrene terpolymer/polycarbonate blends turns the thermal degradation mechanism into a two-stage process. Alternatively to mechanical recycling, the energy recovery from the combustion of acrylonitrile-butadiene-styrene terpolymer/polycarbonate and acrylonitrile-butadiene-styrene terpolymer/polypropylene blends was recorded by measuring the gross calorific value. Comparing the investigated polymers, polypropylene presents the higher gross calorific value, followed by acrylonitrile-butadiene-styrene terpolymer and then polycarbonate. The above study allows a rough comparative evaluation of various methodologies for treating plastics from waste from electrical and electronic equipment. © The Author(s) 2015.

The first-principles investigations on magnetic ground-state in Sm-doped phenanthrene

NASA Astrophysics Data System (ADS)

Han, Jia-Xing; Zhong, Guo-Hua; Wang, Xiao-Hui; Chen, Xiao-Jia; Lin, Hai-Qing

2017-05-01

Based on the density functional theory plus the effective Coulomb repulsion U, we have investigated the crystal structure, electronic properties and magnetic characteristics in Sm-doped phenanthrene, recently characterized as a superconductor with Tc˜5 -6 Kelvin. Calculated total energies of different magnetic states indicate that Sm-doped phenanthrene is stable at the ferromagnetic ground-state. Considered the strong electronic correlations effect due to the intercalation of Sm-4f electrons, we found that the Sm-4f contributes to the Fermi surface together with C-2p, which is different from K-doped phenanthrene. Compared with alkali-metal-doped phenanthrene, Sm atom has larger local magnetic moment, which suppresses the superconductivity in conventional superconductors. Our results indicate that the electron-electron correlations play an important role in superconductivity of Sm-doped phenanthrene.

Development and application of a 2-electron reduced density matrix approach to electron transport via molecular junctions

NASA Astrophysics Data System (ADS)

Hoy, Erik P.; Mazziotti, David A.; Seideman, Tamar

2017-11-01

Can an electronic device be constructed using only a single molecule? Since this question was first asked by Aviram and Ratner in the 1970s [Chem. Phys. Lett. 29, 277 (1974)], the field of molecular electronics has exploded with significant experimental advancements in the understanding of the charge transport properties of single molecule devices. Efforts to explain the results of these experiments and identify promising new candidate molecules for molecular devices have led to the development of numerous new theoretical methods including the current standard theoretical approach for studying single molecule charge transport, i.e., the non-equilibrium Green's function formalism (NEGF). By pairing this formalism with density functional theory (DFT), a wide variety of transport problems in molecular junctions have been successfully treated. For some systems though, the conductance and current-voltage curves predicted by common DFT functionals can be several orders of magnitude above experimental results. In addition, since density functional theory relies on approximations to the exact exchange-correlation functional, the predicted transport properties can show significant variation depending on the functional chosen. As a first step to addressing this issue, the authors have replaced density functional theory in the NEGF formalism with a 2-electron reduced density matrix (2-RDM) method, creating a new approach known as the NEGF-RDM method. 2-RDM methods provide a more accurate description of electron correlation compared to density functional theory, and they have lower computational scaling compared to wavefunction based methods of similar accuracy. Additionally, 2-RDM methods are capable of capturing static electron correlation which is untreatable by existing NEGF-DFT methods. When studying dithiol alkane chains and dithiol benzene in model junctions, the authors found that the NEGF-RDM predicts conductances and currents that are 1-2 orders of magnitude below those of B3LYP and M06 DFT functionals. This suggests that the NEGF-RDM method could be a viable alternative to NEGF-DFT for molecular junction calculations.

Enhanced lysis and accelerated establishment of viscoelastic properties of fibrin clots are associated with pulmonary embolism.

PubMed

Martinez, Marissa R; Cuker, Adam; Mills, Angela M; Crichlow, Amanda; Lightfoot, Richard T; Chernysh, Irina N; Nagaswami, Chandrasekaran; Weisel, John W; Ischiropoulos, Harry

2014-03-01

The factors that contribute to pulmonary embolism (PE), a potentially fatal complication of deep vein thrombosis (DVT), remain poorly understood. Whereas fibrin clot structure and functional properties have been implicated in the pathology of venous thromboembolism and the risk for cardiovascular complications, their significance in PE remains uncertain. Therefore, we systematically compared and quantified clot formation and lysis time, plasminogen levels, viscoelastic properties, activated factor XIII cross-linking, and fibrin clot structure in isolated DVT and PE subjects. Clots made from plasma of PE subjects showed faster clot lysis times with no differences in lag time, rate of clot formation, or maximum absorbance of turbidity compared with DVT. Differences in lysis times were not due to alterations in plasminogen levels. Compared with DVT, clots derived from PE subjects showed accelerated establishment of viscoelastic properties, documented by a decrease in lag time and an increase in the rate of viscoelastic property formation. The rate and extent of fibrin cross-linking by activated factor XIII were similar between clots from DVT and PE subjects. Electron microscopy revealed that plasma fibrin clots from PE subjects exhibited lower fiber density compared with those from DVT subjects. These data suggest that clot structure and functional properties differ between DVT and PE subjects and provide insights into mechanisms that may regulate embolization.

Enhanced lysis and accelerated establishment of viscoelastic properties of fibrin clots are associated with pulmonary embolism

PubMed Central

Martinez, Marissa R.; Cuker, Adam; Mills, Angela M.; Crichlow, Amanda; Lightfoot, Richard T.; Chernysh, Irina N.; Nagaswami, Chandrasekaran; Weisel, John W.

2014-01-01

The factors that contribute to pulmonary embolism (PE), a potentially fatal complication of deep vein thrombosis (DVT), remain poorly understood. Whereas fibrin clot structure and functional properties have been implicated in the pathology of venous thromboembolism and the risk for cardiovascular complications, their significance in PE remains uncertain. Therefore, we systematically compared and quantified clot formation and lysis time, plasminogen levels, viscoelastic properties, activated factor XIII cross-linking, and fibrin clot structure in isolated DVT and PE subjects. Clots made from plasma of PE subjects showed faster clot lysis times with no differences in lag time, rate of clot formation, or maximum absorbance of turbidity compared with DVT. Differences in lysis times were not due to alterations in plasminogen levels. Compared with DVT, clots derived from PE subjects showed accelerated establishment of viscoelastic properties, documented by a decrease in lag time and an increase in the rate of viscoelastic property formation. The rate and extent of fibrin cross-linking by activated factor XIII were similar between clots from DVT and PE subjects. Electron microscopy revealed that plasma fibrin clots from PE subjects exhibited lower fiber density compared with those from DVT subjects. These data suggest that clot structure and functional properties differ between DVT and PE subjects and provide insights into mechanisms that may regulate embolization. PMID:24414255

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.

Dependence of L-mode confinement on the electron cyclotron power deposition profile in the TCV tokamak

NASA Astrophysics Data System (ADS)

Kirneva, N. A.; Razumova, K. A.; Pochelon, A.; Behn, R.; Coda, S.; Curchod, L.; Duval, B. P.; Goodman, T. P.; Labit, B.; Karpushov, A. N.; Rancic, M.; Sauter, O.; Silva, M.; TCV Team

2012-01-01

Scenarios with different electron cyclotron heating power profile distributions and widths were compared for the first time in experiments on the Tokamak à Configuration Variable (TCV). The heating profile was changed from shot to shot over a wide range from localized on-axis, with normalized minor radius half-width at half maximum σ1/2 ~ 0.1, up to a widely distributed heating power profile with σ1/2 ~ 0.4 and finally to a profile peaked far off-axis. The global confinement, MHD activity, density, temperature and electron pressure profile evolution were compared. In particular, the energy confinement properties of discharges with localized on-axis heating and distributed on-axis heating were very similar, with degradation close to that predicted by the ITER L-mode scaling; in the case of off-axis heating, on the other hand, the confinement degradation was even stronger.

Theoretical analysis of the electronic properties of the sex pheromone and its analogue derivatives in the female processionary moth Thaumetopoea pytiocampa.

PubMed

Chamorro, Ester R; Sequeira, Alfredo F; Zalazar, M Fernanda; Peruchena, Nélida M

2008-09-15

In the present work, the distribution of the electronic charge density of the natural sex pheromone, the (Z)-13-hexadecen-11-ynyl acetate, in the female processionary moth, Thaumetopoea pytiocampa, and its nine analogue derivatives was studied within the framework of the Density Functional Theory and the Atoms in Molecules (AIM) Theory at B3LYP/6-31G *//B3LYP/6-31++G * * level. Additionally, molecular electrostatic potential (MEP) maps of the previously mentioned compounds were computed and compared. Furthermore, the substitution of hydrogen atoms from the methyl group in the acetate group by electron withdrawing substituents (i.e., halogen atoms) as well as the replacement effect of hydrogen by electron donor substituents (+I effect) as methyl group, were explored. The key feature of the topological distribution of the charge density in analogue compounds, such as the variations of the topological properties encountered in the region formed by neighbouring atoms from the substitution site were presented and discussed. Using topological parameters, such as electronic charge density, Laplacian, kinetic energy density, and potential energy density evaluated at bond critical points (BCP), we provide here a detailed analysis of the nature of the chemical bonding of these molecules. In addition, the atomic properties (population, charge, energy, volume, and dipole moment) were determined on selected atoms. These properties were analyzed at the substitution site (with respect to the natural sex pheromone) and related to the biological activity and to the possible binding site with the pheromone binding protein, (PBP). Moreover, the Laplacian function of the electronic density was used to locate electrophilic regions susceptible to be attacked (by deficient electron atoms or donor hydrogen). Our results indicate that the change in the atomic properties, such as electronic population and atomic volume, are sensitive indicators of the loss of the biological activity in the analogues studied here. The crucial interaction between the acetate group of the natural sex pheromone and the PBP is most likely to be a hydrogen bonding and the substitution of hydrogen atoms by electronegative atoms in the pheromone molecule reduces the hydrogen acceptor capacity. This situation is mirrored by the diminish of the electronic population on carbon and oxygen atoms at the carbonylic group in the halo-acetate group. Additionally, the modified acetate group (with electronegative atoms) shows new charge concentration critical points or regions of concentration of charge density in which an electrophilic attack can also occur. Finally, the use of the topological analysis based in the charge density distribution and its Laplacian function, in conjunction with MEP maps provides valuable information about the steric volume and electronic requirement of the sex pheromone for binding to the PBP.

Optical Properties of Airborne Soil Organic Particles

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

Veghte, Daniel P.; China, Swarup; Weis, Johannes

Recently, airborne soil organic particles (ASOP) were reported as a type of solid organic particles emitted after water droplets impacted wet soils. Chemical constituents of ASOP are macromolecules such as polysaccharides, tannins, and lignin (derived from degradation of plants and biological organisms). Optical properties of ASOP were inferred from the quantitative analysis of the electron energy-loss spectra acquired over individual particles in the transmission electron microscope. The optical constants of ASOP are further compared with those measured for laboratory generated particles composed of Suwanee River Fulvic Acid (SRFA) reference material, which was used as a laboratory surrogate of ASOP. Themore » particle chemical compositions were analyzed using energy dispersive x-ray spectroscopy, electron energy-loss spectroscopy, and synchrotron-based scanning transmission x-ray microscopy with near edge x-ray absorption fine structure spectroscopy. ASOP and SRFA exhibit similar carbon composition, but SRFA has minor contributions of S and Na. When ASOP are heated to 350 °C their absorption increases as a result of their pyrolysis and partial volatilization of semi-volatile organic constituents. The retrieved refractive index (RI) at 532 nm of SRFA particles, ASOP, and heated ASOP were 1.22-62 0.07i, 1.29-0.07i, and 1.90-0.38i, respectively. Compared to RISRFA, RIASOP has a higher real part but similar imaginary part. These measurements of ASOP optical constants suggest that they have properties characteristic of atmospheric brown carbon and therefore their potential effects on the radiative forcing of climate need to be assessed in atmospheric models.« less

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.

Monte Carlo simulations of disorder in ZnSn N 2 and the effects on the electronic structure

DOE PAGES

Lany, Stephan; Fioretti, Angela N.; Zawadzki, Paweł P.; ...

2017-08-10

In multinary compound semiconductors, cation disorder can decisively alter the electronic properties and impact potential applications. ZnSnN 2 is a ternary nitride of interest for photovoltaics, which forms in a wurtzite-derived crystal structure. In the ground state, every N anion is coordinated by two Zn and two Sn cations, thereby observing the octet rule locally. Using a motif-based model Hamiltonian, we performed Monte Carlo simulations that provide atomistic representations of ZnSnN 2 with varying degrees of cation disorder. Subsequent electronic structure calculations describe the evolution of band gaps, optical properties, and carrier localization effects as a function of the disorder.more » We find that octet-rule conserving disorder is practically impossible to avoid but perfectly benign, with hardly any effects on the electronic structure. In contrast, a fully random cation distribution would be very detrimental, but fortunately it is energetically highly unfavorable. A degree of disorder that can realistically be expected for nonequilibrium thin-film deposition leads to a moderate band-gap reduction and to moderate carrier localization effects. Comparing the simulated structures with experimental samples grown by sputtering, we find evidence that these samples indeed incorporate a certain degree of octet-rule violating disorder, which is reflected in the x-ray diffraction and in the optical absorption spectra. This study demonstrates that the electronic properties of ZnSnN 2 are dominated by changes of the local coordination environments rather than long-range ordering effects.« less

Monte Carlo simulations of disorder in ZnSn N 2 and the effects on the electronic structure

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

Lany, Stephan; Fioretti, Angela N.; Zawadzki, Paweł P.

In multinary compound semiconductors, cation disorder can decisively alter the electronic properties and impact potential applications. ZnSnN 2 is a ternary nitride of interest for photovoltaics, which forms in a wurtzite-derived crystal structure. In the ground state, every N anion is coordinated by two Zn and two Sn cations, thereby observing the octet rule locally. Using a motif-based model Hamiltonian, we performed Monte Carlo simulations that provide atomistic representations of ZnSnN 2 with varying degrees of cation disorder. Subsequent electronic structure calculations describe the evolution of band gaps, optical properties, and carrier localization effects as a function of the disorder.more » We find that octet-rule conserving disorder is practically impossible to avoid but perfectly benign, with hardly any effects on the electronic structure. In contrast, a fully random cation distribution would be very detrimental, but fortunately it is energetically highly unfavorable. A degree of disorder that can realistically be expected for nonequilibrium thin-film deposition leads to a moderate band-gap reduction and to moderate carrier localization effects. Comparing the simulated structures with experimental samples grown by sputtering, we find evidence that these samples indeed incorporate a certain degree of octet-rule violating disorder, which is reflected in the x-ray diffraction and in the optical absorption spectra. This study demonstrates that the electronic properties of ZnSnN 2 are dominated by changes of the local coordination environments rather than long-range ordering effects.« less

Electromigration and the structure of metallic nanocontacts

NASA Astrophysics Data System (ADS)

Hoffmann-Vogel, R.

2017-09-01

This article reviews efforts to structurally characterize metallic nanocontacts. While the electronic characterization of such junctions is relatively straight forward, usually it is technically challenging to study the nanocontact's structure at small length scales. However, knowing that the structure is the basis for understanding the electronic properties of the nanocontact, for example, it is necessary to explain the electronic properties by calculations based on structural models. Besides using a gate electrode, controlling the structure is an important way of understanding how the electronic transport properties can be influenced. A key to make structural information directly accessible is to choose a fabrication method that is adapted to the structural characterization method. Special emphasis is given to transmission electron microscopy fabrication and to thermally assisted electromigration methods due to their potential for obtaining information on both electrodes of the forming nanocontact. Controlled electromigration aims at studying the contact at constant temperature of the contact during electromigration compared to studies at constant temperature of the environment as done previously. We review efforts to calculate electromigration forces. We describe how hot spots are formed during electromigration. We summarize implications for the structure obtained from studies of the ballistic transport regime, tunneling, and Coulomb-blockade. We review the structure of the nanocontacts known from direct structural characterization. Single-crystalline wires allow suppressing grain boundary electromigration. In thin films, the substrate plays an important role in influencing the defect and temperature distribution. Hot-spot formation and recrystallization are observed. We add information on the local temperature and current density and on alloys important for microelectronic interconnects.

Synthesis of ZnO Photocatalysts Using Various Surfactants

NASA Astrophysics Data System (ADS)

Yao, Chengli; Zhu, Jinmiao; Li, Hongying; Zheng, Bin; Wei, Yanxin

2017-12-01

Zinc oxide (ZnO) nanostructured materials have received significant attention because of their unique physicochemical and electronic properties. In particular, the functional properties of ZnO are owed to its morphology and defect structure. ZnO particles were successfully synthesized by chemical precipitation. CTAB (cetyltrimethylammonium bromide), BS-12 (dodecyl dimethyl betaine) and graphene oxide (GO) were selected as templates to induce the formation of ZnO, respectively. By varying the amount of surfactant added during the synthesis process, the structural properties and the crystalline phase of the synthesized nanospheres were characterized by X-ray powder diffraction (XRD), scanning electron microscopy (SEM), Fourier transform infrared spectroscopy (FT-IR), ultraviolet and visible spectrophotometry (UV‒Vis). Simultaneously, photo catalytic degradation of Rhodamine B (RhB) was carried out under natural sunlight irradiation while ZnO or ZnO/GO particles were used as catalyst. GO is prone to induce formation of wurtzite hexagonal phase of ZnO. Compared with CTAB and BS-12, ZnO/GO composites had a remarkably photocatalytic degradation.

First-principles investigation of armchair boron nitride nanoribbons for sensing PH3 gas molecules

NASA Astrophysics Data System (ADS)

Srivastava, Pankaj; Jaiswal, Neeraj K.; Sharma, Varun

2014-09-01

The present work exhibits density functional theory (DFT) based first-principles calculations to explore the sensing properties of bare armchair boron nitride nanoribbons (ABNNR) for PH3 gas molecules. Edges of the ribbon were considered as the sites of possible adsorption with two different configurations i.e. adsorption at one edge and adsorption at both edges of the ribbon. It is revealed that B atoms of the ribbons are more energetically favorable sites for the adsorption of PH3 molecules as compared with N atoms. The adsorption of PH3 affects the electronic properties of nanoribbons. One edge PH3 adsorbed ribbons are metallic whereas in both edges PH3 adsorption, the band gap is decreased than that of bare ribbon. The changes in electronic properties caused by PH3 adsorption are further supported by the current-voltage (I-V) characteristics of the considered configurations. The results show that ABNNR can serve as a potential candidate for PH3 sensing applications.

A comparative study of thermoelectric properties of CuGaTe2 by using PBE and MBJ potentials

NASA Astrophysics Data System (ADS)

Sharma, Sonu; Singh, Birender; Kumar, Pradeep

2018-04-01

We have investigated the electronic and thermoelectric properties of CuGaTe2 by combining the first principle calculations with Boltzmann transport theory. The electronic properties show that CuGaTe2 is a direct band semiconductor with large band gap at r-point. The band gaps are computed by using PBE and mBJ potentials and value obtained with mBJ is much closer to the experimental value. Partial density of states plots show that the band gap is formed by the hybridization between 3d states of Cu atom, 4s and 4p states of Ga atom and 5p states of Te atom. Very large value (˜300 µVK-1) of Seebeck coefficient is obtained for this compound. Figure-of-merit calculated by using transport coefficients is also found to be very large for the entire temperature range and CuGaTe2 is a good thermoelectric material.

Optical and electrical properties of heavily indium-doped CdS around the semiconductor-metal phase transition

NASA Astrophysics Data System (ADS)

Broser, I.; Broser, R.; Birkicht, E.

1990-04-01

Heavily indium-doped CdS crystals are studied by comparing their optical and electrical properties. It is shown that in the near infrared spectral region for highly conducting crystals the correlation of electrical conductivity and optical effects can still be understood in the frame of the classical Drude-Lorentz model. Even for high doping the relaxation time τ and the effective mass m ∗ of the electrons are not markedly different from the room temperature values of "pure" crystals. At photon energies near the band gap, however, optical spectra in transmission, reflectivity, and emission show clearly the existence of band-tails and screening effects. A different situation holds for a highly compensated specimen: They are in a wide temperature region highly isolating, show activated photoconductivity and special structures in the optical spectra near the band gap. Their properties can be explained by assuming a meandering bandbending due to the combined action of donors and acceptors and the assumption of spatially isolated electron and hole droplets [6].

Influence of SMAT Parameters on Microstructural and Mechanical Properties of Al-Mg-Si Alloy AA 6061

NASA Astrophysics Data System (ADS)

Anand Kumar, S.; Satish Kumar, P.; Ganesh Sundara Raman, S.; Sankara Narayanan, T. S. N.

2017-04-01

In the present work, the influence of surface mechanical attrition treatment (SMAT) parameters on the microstructural and mechanical properties of an aluminum-magnesium-silicon alloy AA 6061 was studied using design of experiment technique. Balls of three different diameters were used, and SMAT was done for three different durations. The microstructural features of the surface layer fabricated by SMAT were characterized by cross-sectional scanning electron microscopic observations, x-ray diffraction technique and transmission electron microscopy. The microindentation hardness, nanoindentation hardness and surface roughness were determined. Due to SMAT, nanocrystallites formed on the surface and near-surface regions, and hardness and surface roughness increased. The ball diameter was the most influencing SMAT parameter compared to the treatment duration. However, interaction between ball diameter and treatment duration could not be ignored. Regression equations were developed relating the process parameters to the surface properties. The ball diameter and treatment duration could thus be properly selected as per the required values of roughness and/or the hardness.

A framework for an alternatives assessment dashboard for evaluating chemical alternatives applied to flame retardants for electronic applications.

PubMed

Martin, Todd M

2017-05-01

The goal of alternatives assessment (AA) is to facilitate a comparison of alternatives to a chemical of concern, resulting in the identification of safer alternatives. A two stage methodology for comparing chemical alternatives was developed. In the first stage, alternatives are compared using a variety of human health effects, ecotoxicity, and physicochemical properties. Hazard profiles are completed using a variety of online sources and quantitative structure activity relationship models. In the second stage, alternatives are evaluated utilizing an exposure/risk assessment over the entire life cycle. Exposure values are calculated using screening-level near-field and far-field exposure models. The second stage allows one to more accurately compare potential exposure to each alternative and consider additional factors that may not be obvious from separate binned persistence, bioaccumulation, and toxicity scores. The methodology was utilized to compare phosphate-based alternatives for decabromodiphenyl ether (decaBDE) in electronics applications.

Analysis of density effects in plasmas and their influence on electron-impact cross sections

NASA Astrophysics Data System (ADS)

Belkhiri, M.; Poirier, M.

2014-12-01

Density effects in plasmas are analyzed using a Thomas-Fermi approach for free electrons. First, scaling properties are determined for the free-electron potential and density. For hydrogen-like ions, the first two terms of an analytical expansion of this potential as a function of the plasma coupling parameter are obtained. In such ions, from these properties and numerical calculations, a simple analytical fit is proposed for the plasma potential, which holds for any electron density, temperature, and atomic number, at least assuming that Maxwell-Boltzmann statistics is applicable. This allows one to analyze perturbatively the influence of the plasma potential on energies, wave functions, transition rates, and electron-impact collision rates for single-electron ions. Second, plasmas with an arbitrary charge state are considered, using a modified version of the Flexible Atomic Code (FAC) package with a plasma potential based on a Thomas-Fermi approach. Various methods for the collision cross-section calculations are reviewed. The influence of plasma density on these cross sections is analyzed in detail. Moreover, it is demonstrated that, in a given transition, the radiative and collisional-excitation rates are differently affected by the plasma density. Some analytical expressions are proposed for hydrogen-like ions in the limit where the Born or Lotz approximation applies and are compared to the numerical results from the FAC.

Experimental charge density analysis of a gallium(I) N-heterocyclic carbene analogue.

PubMed

Overgaard, Jacob; Jones, Cameron; Dange, Deepak; Platts, James A

2011-09-05

The experimental electron density of the only known example of a four-membered Ga(I) N-heterocyclic carbene analogue has been determined by multipole modeling of 90 K X-ray diffraction data and compared to theoretical data. In order to obtain a satisfactory model, it is necessary to modify the radial dependency of the core electrons of Ga using two separate scaling parameters for s,p- and d-electrons. Evidence for significant lone-pair density on Ga is found in the electron density and derived properties despite the partial positive charge of this atom. Static deformation density and molecular electrostatic potential clearly show a directional lone pair on Ga, whereas the Laplacian of the total electron density does not; this feature is, however, present in the Laplacian of the valence-only density. The Ga center also acts as an acceptor in four intramolecular C-H···Ga contacts, whose nature is probed by density properties. Substantial covalent character is apparent in the Ga-N bonds, but no sign of donation from filled N p-orbitals to empty Ga p-orbitals is found, whereas π-delocalization over the organic ligand is evident. This study highlights the utility of experimental charge density analysis as a technique to investigate the unusual bonding and electronic characteristics of low oxidation state/low coordinate p-block complexes.

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.

III-Nitride Digital Alloy: Electronics and Optoelectronics Properties of the InN/GaN Ultra-Short Period Superlattice Nanostructures.

PubMed

Sun, Wei; Tan, Chee-Keong; Tansu, Nelson

2017-07-27

The III-Nitride digital alloy (DA) is comprehensively studied as a short-period superlattice nanostructure consisting of ultra-thin III-Nitride epitaxial layers. By stacking the ultra-thin III-Nitride epitaxial layers periodically, these nanostructures are expected to have comparable optoelectronic properties as the conventional III-Nitride alloys. Here we carried out numerical studies on the InGaN DA showing the tunable optoelectronic properties of the III-Nitride DA. Our study shows that the energy gap of the InGaN DA can be tuned from ~0.63 eV up to ~2.4 eV, where the thicknesses and the thickness ratio of each GaN and InN ultra-thin binary layers within the DA structure are the key factors for tuning bandgap. Correspondingly, the absorption spectra of the InGaN DA yield broad wavelength tunability which is comparable to that of bulk InGaN ternary alloy. In addition, our investigation also reveals that the electron-hole wavefunction overlaps are remarkably large in the InGaN DA structure despite the existence of strain effect and build-in polarization field. Our findings point out the potential of III-Nitride DA as an artificially engineered nanostructure for optoelectronic device applications.

Comparative analysis of electrophysical properties of ceramic tantalum pentoxide coatings, deposited by electron beam evaporation and magnetron sputtering methods

NASA Astrophysics Data System (ADS)

Donkov, N.; Mateev, E.; Safonov, V.; Zykova, A.; Yakovin, S.; Kolesnikov, D.; Sudzhanskaya, I.; Goncharov, I.; Georgieva, V.

2014-12-01

Ta2O5 ceramic coatings have been deposited on glass substrates by e-beam evaporation and magnetron sputtering methods. For the magnetron sputtering process Ta target was used. X-ray diffraction measurements show that these coatings are amorphous. XPS survey spectra of the ceramic Ta2O5 coatings were obtained. All spectra consist of well-defined XPS lines of Ta 4f, 4d, 4p and 4s; O 1s; C 1s. Ta 4f doublets are typical for Ta2O5 coatings with two main peaks. Scanning electron microscopy and atomic force microscopy images of the e-beam evaporated and magnetron sputtered Ta2O5 ceramic coatings have revealed a relatively flat surface with no cracks. The dielectric properties of the tantalum pentoxide coatings have been investigated in the frequency range of 100 Hz to 1 MHz. The electrical behaviour of e-beam evaporated and magnetron sputtered Ta2O5 ceramic coatings have also been compared. The deposition process conditions principally effect the structure parameters and electrical properties of Ta2O5 ceramic coatings. The coatings deposited by different methods demonstrate the range of dielectric parameters due to the structural and stoichiometric composition changes

Electronic properties of atomic layer deposition films, anatase and rutile TiO2 studied by resonant photoemission spectroscopy

NASA Astrophysics Data System (ADS)

Das, C.; Richter, M.; Tallarida, M.; Schmeisser, D.

2016-07-01

The TiO2 films are prepared by atomic layer deposition (ALD) method using titanium isopropoxide precursors at 250 °C and analyzed using resonant photoemission spectroscopy (resPES). We report on the Ti2p and O1s core levels, on the valence band (VB) spectra and x-ray absorption spectroscopy (XAS) data, and on the resonant photoelectron spectroscopy (resPES) profiles at the O1s and the Ti3p absorption edges. We determine the elemental abundance, the position of the VB maxima, the partial density of states (PDOS) in the VB and in the conduction band (CB) and collect these data in a band scheme. In addition, we analyze the band-gap states as well as the intrinsic states due to polarons and charge-transfer excitations. These states are found to cause multiple Auger decay processes upon resonant excitation. We identify several of these processes and determine their relative contribution to the Auger signal quantitatively. As our resPES data allow a quantitative analysis of these defect states, we determine the relative abundance of the PDOS in the VB and in CB and also the charge neutrality level. The anatase and rutile polymorphs of TiO2 are analyzed in the same way as the TiO2 ALD layer. The electronic properties of the TiO2 ALD layer are compared with the anatase and rutile polymorphs of TiO2. In our comparative study, we find that ALD has its own characteristic electronic structure that is distinct from that of anatase and rutile. However, many details of the electronic structure are comparable and we benefit from our spectroscopic data and our careful analysis to find these differences. These can be attributed to a stronger hybridization of the O2p and Ti3d4s states for the ALD films when compared to the anatase and rutile polymorphs.

Electronic, Vibrational and Thermoelectric Properties of Two-Dimensional Materials

NASA Astrophysics Data System (ADS)

Wickramaratne, Darshana

The discovery of graphene's unique electronic and thermal properties has motivated the search for new two-dimensional materials. Examples of these materials include the layered two-dimensional transition metal dichalcogenides (TMDC) and metal mono-chalcogenides. The properties of the TMDCs (eg. MoS 2, WS2, TaS2, TaSe2) and the metal mono-chalcogenides (eg. GaSe, InSe, SnS) are diverse - ranging from semiconducting, semi-metallic and metallic. Many of these materials exhibit strongly correlated phenomena and exotic collective states such as exciton condensates, charge density waves, Lifshitz transitions and superconductivity. These properties change as the film thickness is reduced down to a few monolayers. We use first-principles simulations to discuss changes in the electronic and the vibrational properties of these materials as the film thickness evolves from a single atomic monolayer to the bulk limit. In the semiconducting TMDCs (MoS2, MoSe2, WS2 and WSe2) and monochalcogenides (GaS, GaSe, InS and InSe) we show confining these materials to their monolayer limit introduces large band degeneracies or non-parabolic features in the electronic structure. These changes in the electronic structure results in increases in the density of states and the number of conducting modes. Our first-principles simulations combined with a Landauer approach show these changes can lead to large enhancements up to an order of magnitude in the thermoelectric performance of these materials when compared to their bulk structure. Few monolayers of the TMDCs can be misoriented with respect to each other due to the weak van-der-Waals (vdW) force at the interface of two monolayers. Misorientation of the bilayer semiconducting TMDCs increases the interlayer van-der-Waals gap distance, reduces the interlayer coupling and leads to an increase in the magnitude of the indirect bandgap by up to 100 meV compared to the registered bilayer. In the semi-metallic and metallic TMDC compounds (TiSe2, TaS 2, TaSe2) a phase transition to a charge density wave (CDW) ground state occurs at a temperature that is unique to each material. Confining these materials to a single monolayer or few-monolayers can increase or decrease their CDW transition temperature and change the magnitude of the CDW energy gap. We show the low energy Raman modes observed in 1T-TaSe2 and 1T-TaS2 in their CDW ground state can emerge from zone folded phonons due to the reconstruction of the lattice in the bulk and monolayer structures. In 1T-TiSe2 the driving mechanism of the CDW is excitonic condensation. We show the excitonic gap of the monolayer and bilayer structures can increase by up to a factor of 3 compared to the excitonic gap of the bulk structure.

Electron swarm properties under the influence of a very strong attachment in SF6 and CF3I obtained by Monte Carlo rescaling procedures

NASA Astrophysics Data System (ADS)

Mirić, J.; Bošnjaković, D.; Simonović, I.; Petrović, Z. Lj; Dujko, S.

2016-12-01

Electron attachment often imposes practical difficulties in Monte Carlo simulations, particularly under conditions of extensive losses of seed electrons. In this paper, we discuss two rescaling procedures for Monte Carlo simulations of electron transport in strongly attaching gases: (1) discrete rescaling, and (2) continuous rescaling. The two procedures are implemented in our Monte Carlo code with an aim of analyzing electron transport processes and attachment induced phenomena in sulfur-hexafluoride (SF6) and trifluoroiodomethane (CF3I). Though calculations have been performed over the entire range of reduced electric fields E/n 0 (where n 0 is the gas number density) where experimental data are available, the emphasis is placed on the analysis below critical (electric gas breakdown) fields and under conditions when transport properties are greatly affected by electron attachment. The present calculations of electron transport data for SF6 and CF3I at low E/n 0 take into account the full extent of the influence of electron attachment and spatially selective electron losses along the profile of electron swarm and attempts to produce data that may be used to model this range of conditions. The results of Monte Carlo simulations are compared to those predicted by the publicly available two term Boltzmann solver BOLSIG+. A multitude of kinetic phenomena in electron transport has been observed and discussed using physical arguments. In particular, we discuss two important phenomena: (1) the reduction of the mean energy with increasing E/n 0 for electrons in \\text{S}{{\\text{F}}6} and (2) the occurrence of negative differential conductivity (NDC) in the bulk drift velocity only for electrons in both \\text{S}{{\\text{F}}6} and CF3I. The electron energy distribution function, spatial variations of the rate coefficient for electron attachment and average energy as well as spatial profile of the swarm are calculated and used to understand these phenomena.

Organically modified clay supported chitosan/hydroxyapatite-zinc oxide nanocomposites with enhanced mechanical and biological properties for the application in bone tissue engineering.

PubMed

Bhowmick, Arundhati; Banerjee, Sovan Lal; Pramanik, Nilkamal; Jana, Piyali; Mitra, Tapas; Gnanamani, Arumugam; Das, Manas; Kundu, Patit Paban

2018-01-01

The objective of this study is to design biomimetic organically modified montmorillonite clay (OMMT) supported chitosan/hydroxyapatite-zinc oxide (CTS/HAP-ZnO) nanocomposites (ZnCMH I-III) with improved mechanical and biological properties compared to previously reported CTS/OMMT/HAP composite. Fourier transform infrared spectroscopy, powder X-ray diffraction, scanning electron microscopy and transmission electron microscopy were used to analyze the composition and surface morphology of the prepared nanocomposites. Strong antibacterial properties against both Gram-positive and Gram-negative bacterial strains were established for ZnCMH I-III. pH and blood compatibility study revealed that ZnCMH I-III should be nontoxic to the human body. Cytocompatibility of these nanocomposites with human osteoblastic MG-63 cells was also established. Experimental findings suggest that addition of 5wt% of OMMT into CTS/HAP-ZnO (ZnCMH I) gives the best mechanical strength and water absorption capacity. Addition of 0.1wt% of ZnO nanoparticles into CTS-OMMT-HAP significantly enhanced the tensile strengths of ZnCMH I-III compared to previously reported CTS-OMMT-HAP composite. In absence of OMMT, control sample (ZnCH) also showed reduced tensile strength, antibacterial effect and cytocompatibility with osteoblastic cell compared to ZnCMH I. Considering all of the above-mentioned studies, it can be proposed that ZnCMH I nanocomposite has a great potential to be applied in bone tissue engineering. Copyright © 2017 Elsevier B.V. All rights reserved.

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.

Role of temperature on static correlational properties in a spin-polarized electron gas

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

Arora, Priya; Moudgil, R. K., E-mail: rkmoudgil@kuk.ac.in; Kumar, Krishan

We have studied the effect of temperature on the static correlational properties of a spin-polarized three-dimensional electron gas (3DEG) over a wide coupling and temperature regime. This problem has been very recently studied by Brown et al. using the restricted path-integral Monte Carlo (RPIMC) technique in the warm-dense regime. To this endeavor, we have used the finite temperature version of the dynamical mean-field theory of Singwi et al, the so-called quantum STLS (qSTLS) approach. The static density structure factor and the static pair-correlation function are calculated, and compared with the RPIMC simulation data. We find an excellent agreement with themore » simulation at high temperature over a wide coupling range. However, the agreement is seen to somewhat deteriorate with decreasing temperature. The pair-correlation function is found to become small negative for small electron separation. This may be attributed to the inadequacy of the mean-field theory in dealing with the like spin electron correlations in the strong-coupling domain. A nice agreement with RPIMC data at high temperature seems to arise due to weakening of both the exchange and coulomb correlations with rising temperature.« less

Two-dimensional metal-organic frameworks with high thermoelectric efficiency through metal ion selection.

PubMed

He, Yuping; Spataru, Catalin D; Léonard, Francois; Jones, Reese E; Foster, Michael E; Allendorf, Mark D; Alec Talin, A

2017-07-26

Two-dimensional (2D) materials have attracted much attention due to their novel properties. An exciting new class of 2D materials based on metal-organic frameworks (MOFs) has recently emerged, displaying high electrical conductivity, a rarity among organic nanoporous materials. The emergence of these materials raises intriguing questions about their fundamental electronic, optical, and thermal properties, but few studies exist in this regard. Here we present an atomistic study of the thermoelectric properties of crystalline 2D MOFs X 3 (HITP) 2 with X = Ni, Pd or Pt, and HITP = 2,3,6,7,10,11-hexaiminotriphenylene, using both ab initio transport models and classical molecular dynamics simulations. We find that these materials have a high Seebeck coefficient and low thermal conductivity, making them promising for thermoelectric applications. Furthermore, we explore the dependence of thermoelectric transport properties on the atomic structure by comparing the calculated band structure, band alignment, and electronic density of states of the three 2D MOFs, and find that the thermoelectric transport properties strongly depend on both the interaction between the ligands and the metal ions, and the d orbital splitting of the metal ions induced by the ligands. This demonstrates that selection of the metal ion is a powerful approach to control and enhance the thermoelectric properties. Interestingly we reveal an unexpected effect where, unlike for electrons, the thermal and electrical current may not be equally carried by the holes, leading to a significant deviation from the Wiedemann-Franz law. The results of this work provide fundamental guidance to optimize the existing 2D MOFs, and to design and discover new families of MOF-like materials for thermoelectric applications.

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.

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.

The effect of porosity on the mechanical properties of porous titanium scaffolds: comparative study on experimental and analytical values

NASA Astrophysics Data System (ADS)

Khodaei, Mohammad; Fathi, Mohammadhossein; Meratian, Mahmood; Savabi, Omid

2018-05-01

Reducing the elastic modulus and also improving biological fixation to the bone is possible by using porous scaffolds. In the present study, porous titanium scaffolds containing different porosities were fabricated using the space holder method. Pore distribution, formed phases and mechanical properties of titanium scaffolds were studied by Scanning Electron Microscope (SEM), x-ray diffraction (XRD) and cold compression test. Then the results of compression test were compared to the Gibson-Ashby model. Both experimentally measured and analytically calculated elastic modulus of porous titanium scaffolds decreased by porosity increment. The compliance between experimentally measured and analytically calculated elastic modulus of titanium scaffolds are also increased by porosity increment.

MnSi nanostructures obtained from epitaxially grown thin films: magnetotransport and Hall effect

NASA Astrophysics Data System (ADS)

Schroeter, D.; Steinki, N.; Schilling, M.; Fernández Scarioni, A.; Krzysteczko, P.; Dziomba, T.; Schumacher, H. W.; Menzel, D.; Süllow, S.

2018-06-01

We present a comparative study of the (magneto)transport properties, including Hall effect, of bulk, epitaxially grown thin film and nanostructured MnSi. In order to set our results in relation to published data we extensively characterize our materials, this way establishing a comparatively good sample quality. Our analysis reveals that in particular for thin film and nanostructured material, there are extrinsic and intrinsic contributions to the electronic transport properties, which by modeling the data we separate out. Finally, we discuss our Hall effect data of nanostructured MnSi under consideration of the extrinsic contributions and with respect to the question of the detection of a topological Hall effect in a skyrmionic lattice.

Cohesive properties of (Cu,Ni)-(In,Sn) intermetallics: Database, electron-density correlations and interpretation of bonding trends

NASA Astrophysics Data System (ADS)

Ramos, S. B.; González Lemus, N. V.; Cabeza, G. F.; Fernández Guillermet, A.

2016-06-01

This paper presents a systematic and comparative study of the composition and volume dependence of the cohesive properties for a large group of Me-X intermetallic phases (IPs) with Me=Cu,Ni and X=In,Sn, which are of interest in relation with the design of lead-free soldering (LFS) alloys. The work relies upon a database with total-energy versus volume information developed by using projected augmented waves (PAW) calculations. In previous papers by the current authors it was shown that these results account satisfactorily for the direct and indirect experimental data available. In the present work, the database is further expanded to investigate the composition dependence of the volume (V0), and the composition and volume dependence of the bulk modulus (B0) and cohesive energy (Ecoh). On these bases, an analysis is performed of the systematic effects of replacing Cu by Ni in several Me-X phases (Me=Cu,Ni and X=In,Sn) reported as stable and metastable, as well as various hypothetical compounds involved in the thermodynamic modeling of IPs using the Compound-Energy Formalism. Moreover, it is shown that the cohesion-related quantities (B0/V0)½ and (Ecoh½/V0) can be correlated with a parameter expressing the number of valence electrons per unit volume. These findings are compared in detail with related relations involving the Miedema empirical electron density at the boundary of the Wigner-Seitz cell. In view of the co-variation of the cohesive properties, Ecoh is selected as a key property and its composition and structure dependence is examined in terms of a theoretical view of the bonding which involves the hybridization of the d-states of Cu or Ni with the s and p-states of In or Sn, for this class of compounds. In particular, a comparative analysis is performed of the DOS of various representative, iso-structural Me-X compounds. Various effects of relevance to understand the consequences of replacing Cu by Ni in LFS alloys are highlighted and explained microscopically for the first time.

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.

Spin Dependent Transport Properties of Metallic and Semiconducting Nanostructures

NASA Astrophysics Data System (ADS)

Sapkota, Keshab R.

Present computing and communication devices rely on two different classes of technologies; information processing devices are based on electrical charge transport in semiconducting materials while information storage devices are based on orientation of electron spins in magnetic materials. A realization of a hybrid-type device that is based on charge as well as spin properties of electrons would perform both of these actions thereby enhancing computation power to many folds and reducing power consumptions. This dissertation focuses on the fabrication of such spin-devices based on metallic and semiconducting nanostructures which can utilize spin as well as charge properties of electrons. A simplified design of the spin-device consists of a spin injector, a semiconducting or metallic channel, and a spin detector. The channel is the carrier of the spin signal from the injector to the detector and therefore plays a crucial role in the manipulation of spin properties in the device. In this work, nanostructures like nanowires and nanostripes are used to function the channel in the spin-device. Methods like electrospinning, hydrothermal, and wet chemical were used to synthesize nanowires while physical vapor deposition followed by heat treatment in controlled environment was used to synthesis nanostripes. Spin-devices fabrication of the synthesized nanostructures were carried out by electron beam lithography process. The details of synthesis of nanostructures, device fabrication procedures and measurement techniques will be discussed in the thesis. We have successfully fabricated the spin-devices of tellurium nanowire, indium nanostripe, and indium oxide nanostripe and studied their spin transport properties for the first time. These spin-devices show large spin relaxation length compared to normal metals like copper and offer potentials for the future technologies. Further, Heusler alloys nanowires like nanowires of Co 2FeAl were synthesized and studied for electrical transport properties since such systems are halfmetallic in nature and promise the possibilities of spin injection and detection. The study was extended to dilute magnetic semiconducting nanowire system of Cd1-xMnxTe which possess both magnetic and semiconducting properties. In summary, the studies made in this thesis will offer a new understanding of spin transport behavior for future technology.

Further improvements in program to calculate electronic properties of narrow band gap materials

NASA Technical Reports Server (NTRS)

Patterson, James D.

1992-01-01

The tasks that we have accomplished are discussed. An extra task was a calculation comparing electron mobilities in Mercury Manganese Telluride with Mercury Cadmium Telluride given in 1H. We then list the reports and papers produced and follow that with either abstracts or the papers themselves. In one key paper we obtain good results between experiment and theory in Mercury Zinc Telluride and also find it typically has mobilities competitive with Mercury Cadmium Telluride. In the Appendix we have a relatively complete set of references.

Electronic neural networks for global optimization

NASA Technical Reports Server (NTRS)

Thakoor, A. P.; Moopenn, A. W.; Eberhardt, S.

1990-01-01

An electronic neural network with feedback architecture, implemented in analog custom VLSI is described. Its application to problems of global optimization for dynamic assignment is discussed. The convergence properties of the neural network hardware are compared with computer simulation results. The neural network's ability to provide optimal or near optimal solutions within only a few neuron time constants, a speed enhancement of several orders of magnitude over conventional search methods, is demonstrated. The effect of noise on the circuit dynamics and the convergence behavior of the neural network hardware is also examined.

Paper-based silver-nanowire electronic circuits with outstanding electrical conductivity and extreme bending stability.

PubMed

Huang, Gui-Wen; Xiao, Hong-Mei; Fu, Shao-Yun

2014-08-07

Here a facile, green and efficient printing-filtration-press (PFP) technique is reported for room-temperature (RT) mass-production of low-cost, environmentally friendly, high performance paper-based electronic circuits. The as-prepared silver nanowires (Ag-NWs) are uniformly deposited at RT on a pre-printed paper substrate to form high quality circuits via vacuum filtration and pressing. The PFP circuit exhibits more excellent electrical property and bending stability compared with other flexible circuits made by existing techniques. Furthermore, practical applications of the PFP circuits are demonstrated.

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.

Electronic structure of PPP@ZnO from all-electron quasiarticle calculations

NASA Astrophysics Data System (ADS)

Höffling, Benjamin; Nabok, Dimitri; Draxl, Claudia; Condensed Matter Theory Group, Humboldt University Berlin Team

We investigate the electronic properties of poly(para-phenylene) (PPP) adsorbed on the non-polar (001) surface of rocksalt (rs) ZnO using all-electron density functional theory (DFT) as well as quasiparticle (QP) calculations within the GW approach. A particular focus is put on the electronic band discontinuities at the interface, where we investigate the impact of quantum confinement, molecular polarization, and charge rearrangement. For our prototypical system, PPP@ZnO, we find a type-I heterostructure. Comparison of the band offsets derived from a QP-treatment of the hybrid system with predictions based on mesoscopic methods, like the Shockley-Anderson model or alignment via the electrostatic potential, reveals the inadequacy of these simple approaches for the prediction of the electronic structure of such inorganic/organic heterosystems. Finally, we explore the optical excitations of the interface compared to the features of the pristine components and discuss the methodological implications for the ab-initio treatment of interface electronics.

Direct Electron Transfer of Dehydrogenases for Development of 3rd Generation Biosensors and Enzymatic Fuel Cells.

PubMed

Bollella, Paolo; Gorton, Lo; Antiochia, Riccarda

2018-04-24

Dehydrogenase based bioelectrocatalysis has been increasingly exploited in recent years in order to develop new bioelectrochemical devices, such as biosensors and biofuel cells, with improved performances. In some cases, dehydrogeases are able to directly exchange electrons with an appropriately designed electrode surface, without the need for an added redox mediator, allowing bioelectrocatalysis based on a direct electron transfer process. In this review we briefly describe the electron transfer mechanism of dehydrogenase enzymes and some of the characteristics required for bioelectrocatalysis reactions via a direct electron transfer mechanism. Special attention is given to cellobiose dehydrogenase and fructose dehydrogenase, which showed efficient direct electron transfer reactions. An overview of the most recent biosensors and biofuel cells based on the two dehydrogenases will be presented. The various strategies to prepare modified electrodes in order to improve the electron transfer properties of the device will be carefully investigated and all analytical parameters will be presented, discussed and compared.

Investigation of the structural, electronic, elastic and thermodynamic properties of Curium Monopnictides: An ab initio study

NASA Astrophysics Data System (ADS)

Baaziz, H.; Guendouz, Dj.; Charifi, Z.; Akbudak, S.; Uğur, G.; Uğur, Ş.; Boudiaf, K.

2017-12-01

The structural, electronic, elastic and thermodynamic properties of Curium Monopnictides CmX (X = N, P, As, Sb and Bi) are investigated using first-principles calculations based on the density functional theory (DFT) and full potential linearized augmented plane wave (FP-LAPW) method under ambient condition and high pressure. The exchange-correlation term is treated using two approximations spin-polarized local density approximation (LSDA) and spin-polarized generalized gradient approximation generalized (GGA). The structural parameters such as the equilibrium lattice parameters, bulk modulus and the total energies are calculated in two phases: namely NaCl (B1) and CsCl (B2). The obtained results are compared with the previous theoretical and experimental results. A structural phase transition from B1 phase to B2 phase for Curium pnictides has been obtained. The highest transition pressure is 122 GPa for CmN and the lowest one is 10.0 GPa for CmBi compound. The electronic properties show that these materials exhibit half-metallic behavior in both phases. The magnetic moment is found to be around 7.0 μB. The mechanical properties of CmX (X = N, P, As, Sb and Bi) are predicted from the calculated elastic constants. Our calculated results are in good agreement with the theoretical results in literature. The effect of pressure and temperature on the thermodynamic properties like the cell volume, bulk modulus and the specific heats C𝜗 and CP, the entropy 𝒮 and the Grüneisen parameter γ have been foreseen at expanded pressure and temperature ranges.

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.