bluuebunny/crossref_metadata_2025 huggingface dataset:
On the elimination of the electronic structure bottleneck in on the fly nonadiabatic dynamics for small to moderate sized (10-15 atom) molecules using fit diabatic representations based solely on ab initio electronic structure data: The photodissociation of phenol
Authors: Zhu Xiaolei , Yarkony David R.
Published: January 2016

In this work, we demonstrate that for moderate sized systems, here a system with 13 atoms, global coupled potential energy surfaces defined for several electronic states over a wide energy range and for distinct regions of nuclear coordinate space characterized by distinct electron configurations, can be constructed with precise energetics and an excellent description of non-adiabatic interactions in all regions. This is accomplished using a recently reported algorithm for constructing quasi-diabatic representations, Hd, of adiabatic electronic states coupled by conical intersections. In this work, the algorithm is used to construct an Hd to describe the photodissociation of phenol from its first and second excited electronic states. The representation treats all 33 internal degrees of freedom in an even handed manner. The ab initio adiabatic electronic structure data used to construct the fit are obtained exclusively from multireference configuration interaction with single and double excitation wave functions comprised of 88 × 106 configuration state functions, at geometries determined by quasi-classical trajectories. Since the algorithm uses energy gradients and derivative couplings in addition to electronic energies to construct Hd, data at only 7379 nuclear configurations are required to construct a representation, which describes all nuclear configurations involved in H atom photodissociation to produce the phenoxyl radical in its ground or first excited electronic state, with a mean unsigned energy error of 202.9 cm−1 for electronic energies <60 000 cm−1.
Floating liquid bridge charge dynamics
Authors: Teschke Omar , Soares David Mendez , Gomes Whyllerson Evaristo , Valente Filho Juracyr Ferraz
Published: January 2016

The interaction of liquid with electric fields is investigated in a configuration where up to 13 kV are applied between electrodes resulting in a 106 V/m electric field in the capillaries and where there is the formation of a free-standing fluid bridge in the interelectrode gap. The Mott-Gurney equation was fitted to the measured ionization current vs applied voltage curve which indicates that the ionization rate at the high-voltage anode electrode dimethylsulfoxide (DMSO) interface and space charging in the interelectrode gap determine the floating liquid bridge current for a given cathode-to-anode voltage. Space charge effects were measured in the cathode becker and also at the liquid bridge since the ionized charges at the anode migrate to the bridge outer surface and decrease the interfacial tension from 43 mJ/m2 to 29 mJ/m2. Two distinct structural regions then form the bridge, a charged plastic (bulk modulus ∼100 MPa) conducting outer layer with a surface conductivity of ∼10−9 Ω−1, which shapes and supports the floating fluid structure, and an inner liquid cylinder, where DMSO molecules flow.
Development and numerical/experimental characterization of a lab-scale flat flame reactor allowing the analysis of pulverized solid fuel devolatilization and oxidation at high heating rates
Authors: Lemaire R. , Menanteau S.
Published: January 2016

This paper deals with the thorough characterization of a new experimental test bench designed to study the devolatilization and oxidation of pulverized fuel particles in a wide range of operating conditions. This lab-scale facility is composed of a fuel feeding system, the functioning of which has been optimized by computational fluid dynamics. It allows delivering a constant and time-independent mass flow rate of fuel particles which are pneumatically transported to the central injector of a hybrid McKenna burner using a carrier gas stream that can be inert or oxidant depending on the targeted application. A premixed propane/air laminar flat flame stabilized on the porous part of the burner is used to generate the hot gases insuring the heating of the central coal/carrier-gas jet with a thermal gradient similar to those found in industrial combustors (>105 K/s). In the present work, results issued from numerical simulations performed a priori to characterize the velocity and temperature fields in the reaction chamber have been analyzed and confronted with experimental measurements carried out by coupling particle image velocimetry, thermocouple and two-color pyrometry measurements so as to validate the order of magnitude of the heating rate delivered by such a new test bench. Finally, the main features of the flat flame reactor we developed have been discussed with respect to those of another laboratory-scale system designed to study coal devolatilization at a high heating rate.
Energy management strategy for hybrid electric vehicles using genetic algorithm
Authors: Panday Aishwarya , Bansal Hari Om
Published: January 2016

Energy management strategies significantly influence the fuel efficiency of hybrid electric vehicles. They play a crucial role in splitting the power between two sources, namely, engine and the battery. Power split between these two intelligently will enhance the fuel economy and regulates the power flow. Power split between engine and motor depends on state of charge (SOC) of battery, power required at the wheels, and engine's operating range. Various parameters of power train are considered to control the toggling between engine and battery. To achieve parameter optimization, genetic algorithm is practised to realize the optimal performance. A modified SOC estimation algorithm is employed with different battery models to analyze the vehicle performance. The battery models with internal resistance only and combinations of 1RC and 2RC are used. Parameter optimization over different battery models with modified SOC estimation algorithm is performed in different situations and a comparative study is elaborated.
Transport of solar electrons in the turbulent interplanetary magnetic field
Authors: Ablaßmayer J. , Tautz R. C. , Dresing N.
Published: January 2016

The turbulent transport of solar energetic electrons in the interplanetary magnetic field is investigated by means of a test-particle Monte-Carlo simulation. The magnetic fields are modeled as a combination of the Parker field and a turbulent component. In combination with the direct calculation of diffusion coefficients via the mean-square displacements, this approach allows one to analyze the effect of the initial ballistic transport phase. In that sense, the model complements the main other approach in which a transport equation is solved. The major advancement is that, by recording the flux of particles arriving at virtual detectors, intensity and anisotropy-time profiles can be obtained. Observational indications for a longitudinal asymmetry can thus be explained by tracing the diffusive spread of the particle distribution. The approach may be of future help for the systematic interpretation of observations for instance by the solar terrestrial relations observatory (STEREO) and advanced composition explorer (ACE) spacecrafts.
The role of mode match in fiber cavities
Authors: Bick A. , Staarmann C. , Christoph P. , Hellmig O. , Heinze J. , Sengstock K. , Becker C.
Published: January 2016

We study and realize asymmetric fiber-based cavities with optimized mode match to achieve high reflectivity on resonance. This is especially important for mutually coupling two physical systems via light fields, e.g., in quantum hybrid systems. Our detailed theoretical and experimental analysis reveals that on resonance, the interference effect between the directly reflected non-modematched light and the light leaking back out of the cavity can lead to large unexpected losses due to the mode filtering of the incoupling fiber. Strong restrictions for the cavity design result out of this effect and we show that planar-concave cavities are clearly best suited. We validate our analytical model using numerical calculations and demonstrate an experimental realization of an asymmetric fiber Fabry-Pérot cavity with optimized parameters.
In situ contrast calibration to determine the height of individual diffusing nanoparticles in a tunable confinement
Authors: Fringes Stefan , Skaug Michael , Knoll Armin W.
Published: January 2016

We study the behavior of charged spherical Au nanoparticles in a nanofluidic slit as a function of the separation of the symmetrically charged confining surfaces. A dedicated setup called the nano-fluidic confinement apparatus allows us to parallelize the two confining surfaces and to continuously approach them down to direct contact. Interferometric scattering detection is used to measure the particle contrast with 2 ms temporal resolution. We obtain the confinement gap distance from the interference signal of the glass and the oxide-covered silicon wafer surface with nanometer accuracy. We present a three parameter model that describes the optical signal of the particles as a function of particle height and gap distance. The model is verified using nanoparticles immobilized at the glass and the substrate surface. For freely diffusing particles, the envelope of the particle signal as a function of gap distance and the known particle height at tight confinement is used to calibrate the particle signal in situ and obtain all free model parameters. Due to the periodic contrast variation for large gap distances, we obtain a set of possible particle heights for a given contrast value. For a range of small gap distances, this assignment is unique, and the particle height can be measured directly with high accuracy. The high temporal resolution allows us to measure the height occupation probability, which provides a direct link to the free-energy landscape the particles are probing via the Boltzmann distribution. Accordingly by fitting the results to a physical model based on the linear superposition approximation, the physical parameters governing the particle-glass interaction are quantified.
Variational dynamics of the sub-Ohmic spin-boson model on the basis of multiple Davydov D1 states
Authors: Wang Lu , Chen Lipeng , Zhou Nengji , Zhao Yang
Published: January 2016

Dynamics of the sub-Ohmic spin-boson model is investigated by employing a multitude of the Davydov D1 trial states, also known as the multi-D1 Ansatz. Accuracy in dynamics simulations is improved significantly over the single D1 Ansatz, especially in the weak system-bath coupling regime. The reliability of the multi-D1 Ansatz for various coupling strengths and initial conditions is also systematically examined, with results compared closely with those of the hierarchy equations of motion and the path integral Monte Carlo approaches. In addition, a coherent-incoherent phase crossover in the nonequilibrium dynamics is studied through the multi-D1 Ansatz. The phase diagram is obtained with a critical point sc = 0.4. For sc < s < 1, the coherent-to-incoherent crossover occurs at a certain coupling strength, while the coherent state recurs at a much larger coupling strength. For s < sc, only the coherent phase exists.
Molecular response properties in equation of motion coupled cluster theory: A time-dependent perspective
Authors: Coriani Sonia , Pawłowski Filip , Olsen Jeppe , Jørgensen Poul
Published: January 2016

Molecular response properties for ground and excited states and for transitions between these states are defined by solving the time-dependent Schrödinger equation for a molecular system in a field of a time-periodic perturbation. In equation of motion coupled cluster (EOM-CC) theory, molecular response properties are commonly obtained by replacing, in configuration interaction (CI) molecular response property expressions, the energies and eigenstates of the CI eigenvalue equation with the energies and eigenstates of the EOM-CC eigenvalue equation. We show here that EOM-CC molecular response properties are identical to the molecular response properties that are obtained in the coupled cluster–configuration interaction (CC-CI) model, where the time-dependent Schrödinger equation is solved using an exponential (coupled cluster) parametrization to describe the unperturbed system and a linear (configuration interaction) parametrization to describe the time evolution of the unperturbed system. The equivalence between EOM-CC and CC-CI molecular response properties only holds when the CI molecular response property expressions—from which the EOM-CC expressions are derived—are determined using projection and not using the variational principle. In a previous article [F. Pawłowski, J. Olsen, and P. Jørgensen, J. Chem. Phys. 142, 114109 (2015)], it was stated that the equivalence between EOM-CC and CC-CI molecular response properties only held for a linear response function, whereas quadratic and higher order response functions were mistakenly said to differ in the two approaches. Proving the general equivalence between EOM-CC and CC-CI molecular response properties is a challenging task, that is undertaken in this article. Proving this equivalence not only corrects the previous incorrect statement but also first and foremost leads to a new, time-dependent, perspective for understanding the basic assumptions on which the EOM-CC molecular response property expressions are founded. Further, the equivalence between EOM-CC and CC-CI molecular response properties highlights how static molecular response properties can be obtained from finite-field EOM-CC energy calculations.
Spectroscopic detectability of the molecular Aharonov-Bohm effect
Authors: Englman R.
Published: January 2016

It is theoretically shown that the emission spectra from an excited Jahn-Teller state in which the ions undergo a forced periodic trajectory have an M-shaped form, directly due to the sign change by the Berry-phase factor. The presence of a weak spectral sideline is noted and the effects of a nonlinear vibronic coupling are calculated. Experimental verifications of the results, e.g., on R′-centers in LiF, are proposed. The dip in the M-shaped emission line is a novel, and perhaps unique, spectroscopic manifestation of the “molecular Aharonov-Bohm effect.”
Geometric consideration of nanostructures for energy storage systems
Authors: Park J. , Li J. , Lu W. , Sastry A. M.
Published: January 2016

Battery performance and its fade are determined by various aspects such as the transport of ions and electrons through heterogeneous internal structures; kinetic reactions at the interfaces; and the corresponding interplay between mechanical, chemical, and thermal responses. The fundamental factor determining this complex multiscale and multiphysical nature of a battery is the geometry of active materials. In this work, we systematically consider the tradeoffs among a selection of limiting geometries of media designed to store ions or other species via a diffusion process. Specifically, we begin the investigation by considering diffusion in spheres, rods, and plates at the particle level, in order to assess the effects of geometry, diffusivity, and rate on capacity. Then, the study is extended to considering of the volume fraction and particle network, as well as kinetics at the interface with electrolyte. Our study suggests that, in terms of overall bulk level material performance, thin film batteries may generate the highest energy density with high power capability when they are implemented at nanoscales or with highly diffusion materials.
Cobalt (II) oxide and nickel (II) oxide alloys as potential intermediate-band semiconductors: A theoretical study
Authors: Alidoust Nima , Lessio Martina , Carter Emily A.
Published: January 2016

Solar cells based on single pn junctions, employing single-gap semiconductors can ideally achieve efficiencies as high as 34%. Developing solar cells based on intermediate-band semiconductors (IBSCs), which can absorb light across multiple band gaps, is a possible way to defy this theoretical limit and achieve efficiencies as high as 60%. Here, we use first principles quantum mechanics methods and introduce CoO and Co0.25Ni0.75O as possible IBSCs. We show that the conduction band in both of these materials is divided into two distinct bands separated by a band gap. We further show that the lower conduction band (i.e., the intermediate band) is wider in Co0.25Ni0.75O compared with CoO. This should enhance light absorption from the valence band edge to the intermediate band, making Co0.25Ni0.75O more appropriate for use as an IBSC. Our findings provide the basis for future attempts to partially populate the intermediate band and to reduce the lower band gap in Co0.25Ni0.75O in order to enhance the potential of this material for use in IBSC solar cell technologies. Furthermore, with proper identification of heterojunctions and dopants, CoO and Co0.25Ni0.75O could be used in multi-color light emitting diode and laser technologies.
Development of real-time rotating waveplate Stokes polarimeter using multi-order retardation for ITER poloidal polarimeter
Authors: Imazawa R. , Kawano Y. , Ono T. , Itami K.
Published: January 2016

The rotating waveplate Stokes polarimeter was developed for ITER (International Thermonuclear Experimental Reactor) poloidal polarimeter. The generalized model of the rotating waveplate Stokes polarimeter and the algorithm suitable for real-time field-programmable gate array (FPGA) processing were proposed. Since the generalized model takes into account each component associated with the rotation of the waveplate, the Stokes parameters can be accurately measured even in unideal condition such as non-uniformity of the waveplate retardation. Experiments using a He-Ne laser showed that the maximum error and the precision of the Stokes parameter were 3.5% and 1.2%, respectively. The rotation speed of waveplate was 20 000 rpm and time resolution of measuring the Stokes parameter was 3.3 ms. Software emulation showed that the real-time measurement of the Stokes parameter with time resolution of less than 10 ms is possible by using several FPGA boards. Evaluation of measurement capability using a far-infrared laser which ITER poloidal polarimeter will use concluded that measurement error will be reduced by a factor of nine.
An optically accessible pyrolysis microreactor
Authors: Baraban J. H. , David D. E. , Ellison G. Barney , Daily J. W.
Published: January 2016

We report an optically accessible pyrolysis micro-reactor suitable for in situ laser spectroscopic measurements. A radiative heating design allows for completely unobstructed views of the micro-reactor along two axes. The maximum temperature demonstrated here is only 1300 K (as opposed to 1700 K for the usual SiC micro-reactor) because of the melting point of fused silica, but alternative transparent materials will allow for higher temperatures. Laser induced fluorescence measurements on nitric oxide are presented as a proof of principle for spectroscopic characterization of pyrolysis conditions.
The magnetic field inside a layered anisotropic spherical conductor due to internal sources
Authors: Nieminen Jaakko O. , Stenroos Matti
Published: January 2016

Recent advances in neuronal current imaging using magnetic resonance imaging and in invasive measurement of neuronal magnetic fields have given a need for methods to compute the magnetic field inside a volume conductor due to source currents that are within the conductor. In this work, we derive, verify, and demonstrate an analytical expression for the magnetic field inside an anisotropic multilayer spherically symmetric conductor due to an internal current dipole. We casted an existing solution for electric field to vector spherical harmonic (VSH) form. Next, we wrote an ansatz for the magnetic field using toroidal–poloidal decomposition that uses the same VSHs. Using properties of toroidal and poloidal components and VSHs and applying magnetic scalar potential, we then formulated a series expression for the magnetic field. The convergence of the solution was accelerated by formulating the solution using an addition–subtraction method. We verified the resulting formula against boundary-element method. The verification showed that the formulas and implementation are correct; 99th percentiles of amplitude and angle differences between the solutions were below 0.5% and 0.5°, respectively. As expected, the addition–subtraction model converged faster than the unaccelerated model; close to the source, 250 terms gave relative error below 1%, and the number of needed terms drops fast, as the distance to the source increases. Depending on model conductivities and source position, field patterns inside a layered sphere may differ considerably from those in a homogeneous sphere. In addition to being a practical modeling tool, the derived solution can be used to verify numerical methods, especially finite-element method, inside layered anisotropic conductors.
Solvated molecular dynamics of LiCN isomerization: All-atom argon solvent versus a generalized Langevin bath
Authors: Junginger Andrej , Garcia-Muller Pablo L. , Borondo F. , Benito R. M. , Hernandez Rigoberto
Published: January 2016

The reaction rate rises and falls with increasing density or friction when a molecule is activated by collisions with the solvent particles. This so-called Kramers turnover has recently been observed in the isomerization reaction of LiCN in an argon bath. In this paper, we demonstrate by direct comparison with those results that a reduced-dimensional (generalized) Langevin description gives rise to similar reaction dynamics as the corresponding (computationally expensive) full molecular dynamics calculations. We show that the density distributions within the Langevin description are in direct agreement with the full molecular dynamics results and that the turnover in the reaction rates is reproduced qualitatively and quantitatively at different temperatures.
Contributed Review: Distributed optical fibre dynamic strain sensing
Authors: Masoudi Ali , Newson Trevor P.
Published: January 2016

Extensive research on Brillouin- and Raman-based distributed optical fibre sensors over the past two decades has resulted in the commercialization of distributed sensors capable of measuring static and quasi-static phenomena such as temperature and strain. Recently, the focus has been shifted towards developing distributed sensors for measurement of dynamic phenomena such as dynamic strain and sound waves. This article reviews the current state of the art distributed optical fibre sensors capable of quantifying dynamic vibrations. The most important aspect of Rayleigh and Brillouin scattering processes which have been used for distributed dynamic measurement are studied. The principle of the sensing techniques used to measure dynamic perturbations are analyzed followed by a case study of the most recent advances in this field. It is shown that the Rayleigh-based sensors have longer sensing range and higher frequency range, but their spatial resolution is limited to 1 m. On the other hand, the Brillouin-based sensors have shown a higher spatial resolution, but relatively lower frequency and sensing ranges.
Note: Measurement system for the radiative forcing of greenhouse gases in a laboratory scale
Authors: Kawamura Yoshiyuki
Published: January 2016

The radiative forcing of the greenhouse gases has been studied being based on computational simulations or the observation of the real atmosphere meteorologically. In order to know the greenhouse effect more deeply and to study it from various viewpoints, the study on it in a laboratory scale is important. We have developed a direct measurement system for the infrared back radiation from the carbon dioxide (CO2) gas. The system configuration is similar with that of the practical earth-atmosphere-space system. Using this system, the back radiation from the CO2 gas was directly measured in a laboratory scale, which roughly coincides with meteorologically predicted value.
Variation of the external quantum efficiency with temperature and current density in red, blue, and deep ultraviolet light-emitting diodes
Authors: Park Jun Hyuk , Lee Jong Won , Kim Dong Yeong , Cho Jaehee , Schubert E. Fred , Kim Jungsub , Lee Jinsub , Kim Yong-Il , Park Youngsoo , Kim Jong Kyu
Published: January 2016

The temperature-dependent external quantum efficiencies (EQEs) were investigated for a 620 nm AlGaInP red light-emitting diodes (LEDs), a 450 nm GaInN blue LED, and a 285 nm AlGaN deep-ultraviolet (DUV) LED. We observed distinct differences in the variation of the EQE with temperature and current density for the three types of LEDs. Whereas the EQE of the AlGaInP red LED increases as temperature decreases below room temperature, the EQEs of GaInN blue and AlGaN DUV LEDs decrease for the same change in temperature in a low-current density regime. The free carrier concentration, as determined from the dopant ionization energy, shows a strong material-system-specific dependence, leading to different degrees of asymmetry in carrier concentration for the three types of LEDs. We attribute the EQE variation of the red, blue, and DUV LEDs to the different degrees of asymmetry in carrier concentration, which can be exacerbated at cryogenic temperatures. As for the EQE variation with temperature in a high-current density regime, the efficiency droop for the AlGaInP red and GaInN blue LEDs becomes more apparent as temperature decreases, due to the deterioration of the asymmetry in carrier concentration. However, the EQE of the AlGaN DUV LED initially decreases, then reaches an EQE minimum point, and then increases again due to the field-ionization of acceptors by the Poole-Frenkel effect. The results elucidate that carrier transport phenomena allow for the understanding of the droop phenomenon across different material systems, temperatures, and current densities.
Synthetic generation of wind power time series for wind/storage systems integration studies
Authors: Mosayebian M. E. , Soleymani S. , Mozafari S. B. , Shayanfar H. A.
Published: January 2016

This study proposes a new method for direct generation of synthetic wind power time series for a wind farm. The method combines the random nature of wind with the operational information of the wind turbines (i.e., failure and repair rates). It uses chronological or sequential Monte Carlo Simulation instead of non-sequential one due to its usefulness and flexibility in preserving statistical characteristics of the chronological processes. The validity of the synthetic values generated by the proposed method and the conventional Markov Chain Monte Carlo methods is compared with the measured data in terms of average and variance values, Probability Distribution Function, and Auto-Correlation Function. Due to increasing interest in the use of the storage system in paralleling with wind power generation, a practical application of the proposed method is also included. Optimal sizing of various energy storage technologies is obtained through a cost-benefit analysis in a typical Micro-Grid.
Anisotropic magnetoresistance and current-perpendicular-to-plane giant magnetoresistance in epitaxial NiMnSb-based multilayers
Authors: Kwon B. , Sakuraba Y. , Sukegawa H. , Li S. , Qu G. , Furubayashi T. , Hono K.
Published: January 2016

We fabricated (001)-oriented C1b-NiMnSb epitaxial films on MgO substrate by a magnetron sputtering system and systematically investigated the structure, magnetic property, and anisotropic magnetoresistance (AMR) effect. NiMnSb film was deposited using a stoichiometric NiMnSb target which has Mn-deficient (Mn ∼ 28.7 at. %) off-stoichiometric composition ratio. We have investigated bulk spin-polarization in NiMnSb films by measuring AMR on the basis of recent study for half-metallic L21-Heusler compounds. Although the negative sign of AMR ratio, which is indicative of half-metallic nature, was observed in the single layer NiMnSb films, the magnitude of AMR ratio (−0.10% at RT) was about half of the largest value reported for half-metallic L21-Heusler compounds. The current-perpendicular-to-plane (CPP) giant magnetoresistance (GMR) devices of NiMnSb/Ag/NiMnSb show MR ratio of 13.2% at 10 K and 4.2% at 300 K, which is higher than the previous result for NiMnSb/Cu/NiMnSb CPP-GMR devices [Caballero et al., J. Magn. Magn. Mater. 198–199, 55 (1999)], but much less than the CPP-GMR using L21-Heusler electrodes. The reduction of intrinsic bulk spin-polarization originating from the Mn-deficiency in NiMnSb layer is expected to be the main reason for small MR values.
Comparative study of electron transport mechanisms in epitaxial and polycrystalline zinc nitride films
Authors: Cao Xiang , Yamaguchi Yuuki , Ninomiya Yoshihiko , Yamada Naoomi
Published: January 2016

Zn3N2 has been reported to have high electron mobility even in polycrystalline films. The high mobility in polycrystalline films is a striking feature as compared with group-III nitrides. However, the origins of the high mobility have not been elucidated to date. In this paper, we discuss the reason for high mobility in Zn3N2. We grew epitaxial and polycrystalline films of Zn3N2. Electron effective mass (m*) was determined optically and found to decrease with a decrease in electron density. Using a nonparabolic conduction band model, the m* at the bottom of the conduction band was derived to be (0.08 ± 0.03)m0 (m0 denotes the free electron mass), which is comparable to that in InN. Optically determined intra-grain mobility (μopt) in the polycrystalline films was higher than 110 cm2 V−1 s−1, resulting from the small m*. The Hall mobility (μH) in the polycrystalline films was significantly smaller than μopt, indicating that electron transport is impeded by scattering at the grain boundaries. Nevertheless, μH higher than 70 cm2 V−1 s−1 was achievable owing to the beneficial effect of the high μopt. As for the epitaxial films, we revealed that electron transport is hardly affected by grain boundary scattering and is governed solely by ionized impurity scattering. The findings in this study suggest that Zn3N2 is a high-mobility semiconductor with small effective mass.
Manipulation of surface plasmon polariton propagation on isotropic and anisotropic two-dimensional materials coupled to boron nitride heterostructures
Authors: Inampudi Sandeep , Nazari Mina , Forouzmand Ali , Mosallaei Hossein
Published: January 2016

We present a comprehensive analysis of surface plasmon polariton dispersion characteristics associated with isotropic and anisotropic two-dimensional atomically thin layered materials (2D sheets) coupled to h-BN heterostructures. A scattering matrix based approach is presented to compute the electromagnetic fields and related dispersion characteristics of stacked layered systems composed of anisotropic 2D sheets and uniaxial bulk materials. We analyze specifically the surface plasmon polariton (SPP) dispersion characteristics in case of isolated and coupled two-dimensional layers with isotropic and anisotropic conductivities. An analysis based on residue theorem is utilized to identify optimum optical parameters (surface conductivity) and geometrical parameters (separation between layers) to maximize the SPP field at a given position. The effect of type and degree of anisotropy on the shapes of iso-frequency curves and propagation characteristics is discussed in detail. The analysis presented in this paper gives an insight to identify optimum setup to enhance the SPP field at a given position and in a given direction on the surface of two-dimensional materials.
The mechanism of the emergence of distinct overstretched DNA states
Authors: Zhu You-Liang , Lu Zhong-Yuan , Sun Zhao-Yan
Published: January 2016

Although multiple overstretched DNA states were identified in experiments, the mechanism of the emergence of distinct states is still unclear. Molecular dynamics simulation is an ideal tool to clarify the mechanism, but the force loading rates in stretching achieved by conventional all-atom DNA models are much faster, which essentially affect overstretching states. We employed a modified coarse-grained DNA model with an unprecedented low loading rate in simulations to study the overstretching transitions of end-opened double-stranded DNA. We observed two-strand peeling off for DNA with low stability and the S-DNA with high stability under tension. By introducing a melting-forbidden model which prevents base-pair breaking, we still observed the overstretching transition induced by the formation of S-DNA due to the change of dihedral angle. Hence, we confirmed that the competition between the two strain-softening manners, i.e., base-pair breaking and dihedral angle variation, results in the emergence of distinct overstretched DNA states.
Structure and photoluminescence properties of carbon nanotip-vertical graphene nanohybrids
Authors: Wang B. B. , Zhu K. , Ostrikov K. , Shao R. W. , Zheng K.
Published: January 2016

We report on the effective enhancement and tuning of photoluminescence (PL) by combining vertical graphene nanoflakes (VGs) and carbon nanotips (CNTPs). The VGs are grown on the vertical CNTPs by hot filament chemical vapor deposition in the methane environment, where the CNTPs are synthesized on silicon substrates by CH4-H2-N2 plasma-enhanced hot filament chemical vapor deposition. The results of field emission scanning electron microscopy, transmission electron microscopy, micro-Raman spectroscopy, and X-ray photoelectron spectroscopy indicate that the VGs can be grown on the CNTP and silicon substrate surfaces with the orientation perpendicular to the surfaces of CNTPs and silicon substrates. The PL properties of VG, CNTP, and CNTP-VG structures are studied using a 325 nm line of He-Cd laser as the excitation source. The PL results indicate that the PL of VGs is enhanced by the CNTPs due to the increasing density of PL emitters, while the PL properties of the nanohybrid system can be tuned. Furthermore, the potential applications of CNTP-VG structures in optoelectronic devices are analyzed. These results contribute to the design of functional graphene-based materials and the development of next-generation optoelectronic devices.
Point defects: Their influence on electron trapping, resistivity, and electron mobility-lifetime product in CdTexSe1−x detectors
Authors: Gul R. , Roy U. N. , Egarievwe S. U. , Bolotnikov A. E. , Camarda G. S. , Cui Y. , Hossain A. , Yang G. , James R. B.
Published: January 2016

In this research, we assessed the abundance of point defects and their influence on the resistivity, the electron mobility-lifetime (μτe) product, and the electron trapping time in CdTeSe crystals grown under different conditions using the traveling heater method. We used current-deep level transient spectroscopy to determine the traps' energy, their capture cross-section, and their concentration. Further, we used these data to determine the trapping and de-trapping times for the charge carriers. The data show that detectors with a lower concentration of In-dopant have a higher density of A-centers and Cd double vacancies (VCd- -). The high concentrations of VCd- - and A-centers, along with the deep trap at 0.86 eV and low density of 1.1 eV energy traps, are the major cause of the detectors' low resistivity, and most probably, a major contributor to the low μτe product. Our results indicate that the energy levels of point defects in the bandgap, their concentrations, capture cross-sections, and their trapping and de-trapping times play an important role in the detector's performance, especially for devices that rely solely on electron transport.
What is limiting low-temperature atomic layer deposition of Al2O3? A vibrational sum-frequency generation study
Authors: Vandalon V. , Kessels W. M. M.
Published: January 2016

The surface reactions during atomic layer deposition (ALD) of Al2O3 from Al(CH3)3 and H2O have been studied with broadband sum-frequency generation to reveal what is limiting the growth at low temperatures. The –CH3 surface coverage was measured for temperatures between 100 and 300 °C and the absolute reaction cross sections, describing the reaction kinetics, were determined for both half-cycles. It was found that –CH3 groups persisted on the surface after saturation of the H2O half-cycle. From a direct correlation with the growth per cycle, it was established that the reduced reactivity of H2O towards –CH3 is the dominant factor limiting the ALD process at low temperatures.
First principles calculations of point defect diffusion in CdS buffer layers: Implications for Cu(In,Ga)(Se,S)2 and Cu2ZnSn(Se,S)4-based thin-film photovoltaics
Authors: Varley J. B. , Lordi V. , He X. , Rockett A.
Published: January 2016

We investigate point defects in CdS buffer layers that may arise from intermixing with Cu(In,Ga)Se2 (CIGSe) or Cu2ZnSn(S,Se)4 (CZTSSe) absorber layers in thin-film photovoltaics (PV). Using hybrid functional calculations, we characterize the migration barriers of Cu, In, Ga, Se, Sn, Zn, Na, and K impurities and assess the activation energies necessary for their diffusion into the bulk of the buffer. We find that Cu, In, and Ga are the most mobile defects in CIGS-derived impurities, with diffusion expected to proceed into the buffer via interstitial-hopping and cadmium vacancy-assisted mechanisms at temperatures ∼400 °C. Cu is predicted to strongly favor migration paths within the basal plane of the wurtzite CdS lattice, which may facilitate defect clustering and ultimately the formation of Cu-rich interfacial phases as observed by energy dispersive x-ray spectroscopic elemental maps in real PV devices. Se, Zn, and Sn defects are found to exhibit much larger activation energies and are not expected to diffuse within the CdS bulk at temperatures compatible with typical PV processing temperatures. Lastly, we find that Na interstitials are expected to exhibit slightly lower activation energies than K interstitials despite having a larger migration barrier. Still, we find both alkali species are expected to diffuse via an interstitially mediated mechanism at slightly higher temperatures than enable In, Ga, and Cu diffusion in the bulk. Our results indicate that processing temperatures in excess of ∼400 °C will lead to more interfacial intermixing with CdS buffer layers in CIGSe devices, and less so for CZTSSe absorbers where only Cu is expected to significantly diffuse into the buffer.
Effect of texturing on polarization switching dynamics in ferroelectric ceramics
Authors: Zhukov Sergey , Genenko Yuri A. , Koruza Jurij , Schultheiß Jan , von Seggern Heinz , Sakamoto Wataru , Ichikawa Hiroki , Murata Tatsuro , Hayashi Koichiro , Yogo Toshinobu
Published: January 2016

Highly (100),(001)-oriented (Ba0.85Ca0.15)TiO3 (BCT) lead-free piezoelectric ceramics were fabricated by the reactive templated grain growth method using a mixture of plate-like CaTiO3 and BaTiO3 particles. Piezoelectric properties of the ceramics with a high degree of texture were found to be considerably enhanced compared with the BCT ceramics with a low degree of texture. With increasing the Lotgering factor from 26% up to 94%, the piezoelectric properties develop towards the properties of a single crystal. The dynamics of polarization switching was studied over a broad time domain of 8 orders of magnitude and was found to strongly depend on the degree of orientation of the ceramics. Samples with a high degree of texture exhibited 2–3 orders of magnitude faster polarization switching, as compared with the ones with a low degree of texture. This was rationalized by means of the Inhomogeneous Field Mechanism model as a result of the narrower statistical distribution of the local electric field values in textured media, which promotes a more coherent switching process. The extracted microscopic parameters of switching revealed a decrease of the critical nucleus energy in systems with a high degree of texture providing more favorable switching conditions related to the enhanced ferroelectric properties of the textured material.
Porous reduced graphene oxide membrane with enhanced gauge factor
Authors: Li Jen-Chieh , Weng Cheng-Hsi , Tsai Fu-Cheng , Shih Wen-Pin , Chang Pei-Zen
Published: January 2016

This paper shows that a porous structure for a reduced graphene oxide (rGO) membrane effectively enhances its gauge factor. A porous graphene-based membrane was synthesized in a liquid phase by combining a GO sheet with copper hydroxide nanostrands (CHNs). A chemical reduction treatment using L-ascorbic acid was utilized to simultaneously improve the conductivity of GO and remove the CHNs from each GO sheet. The intrinsic gauge factors of the porous rGO membrane with varying applied tensile strains were obtained and found to increase monotonically with the increased porosity of the rGO membrane. For a membrane porosity of 15.78%, the maximum gauge factor is 46.1 under an applied strain of less than 1%. The main mechanism behind the enhanced gauge factor is attributed to the structure of the porous rGO membrane. The relationships between the initial electrical resistance, tunneling distance, and gauge factor of the rGO membrane were found by adjusting the membrane porosity and the results completely confirmed the physical phenomena.
Realization of minimum number of rotational domains in heteroepitaxied Si(110) on 3C-SiC(001)
Authors: Khazaka Rami , Grundmann Marius , Portail Marc , Vennéguès Philippe , Zielinski Marcin , Chassagne Thierry , Alquier Daniel , Michaud Jean-François
Published: January 2016

Structural and morphological characterization of a Si(110) film heteroepitaxied on 3C-SiC(001)/Si(001) on-axis template by chemical vapor deposition has been performed. An antiphase domain (APD) free 3C-SiC layer was used showing a roughness limited to 1 nm. This leads to a smooth Si film with a roughness of only 3 nm for a film thickness of 400 nm. The number of rotation domains in the Si(110) epilayer was found to be two on this APD-free 3C-SiC surface. This is attributed to the in-plane azimuthal misalignment of the mirror planes between the two involved materials. We prove that fundamentally no further reduction of the number of domains can be expected for the given substrate. We suggest the necessity to use off-axis substrates to eventually favor a single domain growth.
Capping of rare earth silicide nanowires on Si(001)
Authors: Appelfeller Stephan , Franz Martin , Kubicki Milan , Reiß Paul , Niermann Tore , Schubert Markus Andreas , Lehmann Michael , Dähne Mario
Published: January 2016

The capping of Tb and Dy silicide nanowires grown on Si(001) was studied using scanning tunneling microscopy and cross-sectional high-resolution transmission electron microscopy. Several nanometers thick amorphous Si films deposited at room temperature allow an even capping, while the nanowires maintain their original structural properties. Subsequent recrystallization by thermal annealing leads to more compact nanowire structures and to troughs in the Si layer above the nanowires, which may even reach down to the nanowires in the case of thin Si films, as well as to V-shaped stacking faults forming along {111} lattice planes. This behavior is related to strain due to the lattice mismatch between the Si overlayer and the nanowires.
Re-entry communication through a plasma sheath using standing wave detection and adaptive data rate control
Authors: Xie Kai , Yang Min , Bai Bowen , Li Xiaoping , Zhou Hui , Guo Lixin
Published: January 2016

Radio blackout during the re-entry has puzzled the aerospace industry for decades and has not yet been completely resolved. To achieve a continuous data link in the spacecraft's re-entry period, a simple and practicable communication method is proposed on the basis that (1) the electromagnetic-wave backscatter of the plasma sheath affects the voltage standing wave ratio (VSWR) of the antenna, and the backscatter is negatively correlated to transmission components, and (2) the transmission attenuation caused by the plasma sheath reduces the channel capacity. We detect the voltage standing wave ratio changes of the antenna and then adjust the information rate to accommodate the varying channel capacity, thus guaranteeing continuous transmission (for fewer critical data). The experiment was carried out in a plasma generator with an 18-cm-thick and 30-cm-diameter hollow propagation path, and the adaptive communication was implemented using spread spectrum frequency, shift key modulation with a variable spreading factor. The experimental results indicate that, when the over-threshold of VSWR was detected, the bit rate reduced to 250 bps from 4 Mbps automatically and the tolerated plasma density increased by an order of magnitude, which validates the proposed scheme. The proposed method has little additional cost, and the adaptive control does not require a feedback channel. The method is therefore applicable to data transmission in a single direction, such as that of a one-way telemetry system.
Ion acoustic shock and solitary waves in highly relativistic plasmas with nonextensive electrons and positrons
Authors: Hafez M. G. , Talukder M. R. , Hossain Ali M.
Published: January 2016

The Korteweg-de Vries Burgers (KdVB)-like equation is derived to study the characteristics of nonlinear propagation of ion acoustic solitions in a highly relativistic plasma containing relativistic ions and nonextensive distribution of electrons and positrons using the well known reductive perturbation technique. The KdVB-like equation is solved employing the Bernoulli's equation method taking unperturbed positron to electron concentration ratio, electron to positron temperature ratio, strength of nonextensivity, ion kinematic viscosity, and highly relativistic streaming factor. It is found that these parameters significantly modify the structures of the solitonic excitation. The ion acoustic shock profiles are observed due to the influence of ion kinematic viscosity. In the absence of dissipative term to the KdVB equation, compressive and rarefactive solitons are observed in case of superthermality, but only compressive solitons are found for the case of subthermality.
Remote measurement of microwave distribution based on optical detection
Authors: Ji Zhong , Ding Wenzheng , Yang Sihua , Chen Qun , Xing Da
Published: January 2016

In this letter, we present the development of a remote microwave measurement system. This method employs an arc discharge lamp that serves as an energy converter from microwave to visible light, which can propagate without transmission medium. Observed with a charge coupled device, quantitative microwave power distribution can be achieved when the operators and electronic instruments are in a distance from the high power region in order to reduce the potential risk. We perform the experiments using pulsed microwaves, and the results show that the system response is dependent on the microwave intensity over a certain range. Most importantly, the microwave distribution can be monitored in real time by optical observation of the response of a one-dimensional lamp array. The characteristics of low cost, a wide detection bandwidth, remote measurement, and room temperature operation make the system a preferred detector for microwave applications.