First-principles energetics of water: a many-body analysis

Standard forms of density-functional theory (DFT) have good predictive power for many materials, but are not yet fully satisfactory for solid, liquid and cluster forms of water. We use a many-body separation of the total energy into its 1-body, 2-body (2B) and beyond-2-body (B2B) components to analyze the deficiencies of two popular DFT approximations. We show how machine-learning methods make this analysis possible for ice structures as well as for water clusters. We find that the crucial energy balance between compact and extended geometries can be distorted by 2B and B2B errors, and that both types of first-principles error are important.

Analysis of amorphous indium-gallium-zinc-oxide thin-film transistor contact metal using Pilling-Bedworth theory and a variable capacitance diode model

It is widely reported that threshold voltage and on-state current of amorphous indium-gallium-zinc-oxide bottom-gate thin-film transistors are strongly influenced by the choice of source/drain contact metal. Electrical characterisation of thin-film transistors indicates that the electrical properties depend on the type and thickness of the metal(s) used. Electron transport mechanisms and possibilities for control of the defect state density are discussed. Pilling-Bedworth theory for metal oxidation explains the interaction between contact metal and amorphous indium-gallium-zinc-oxide, which leads to significant trap formation. Charge trapping within these states leads to variable capacitance diode-like behavior and is shown to explain the thin-film transistor operation. © 2013 AIP Publishing LLC.

Analysis of fields in an air-cored superconducting synchronous motor with an HTS racetrack field winding

High temperature superconducting (HTS) synchronous motors can offer significant weight and size reductions, as well as improved efficiency, over conventional copper-wound machines due to the higher current density of high temperature superconducting (HTS) materials. In order to optimise the design parameters and performance of such a machine, this paper proposes a basic physical model of an air-cored HTS synchronous motor with a copper armature winding and HTS field winding. An analytical method for the field analysis in the synchronous motor is then presented, followed by a numerical finite element analysis (FEA) model to verify the analytical solution. The model is utilised to study the influence of the geometry of the HTS coils on the magnetic field at the armature winding, and geometrical parameter optimisation is carried out using this theoretical model to obtain a more sinusoidal magnetic field at the armature, which has a major influence on the performance of the motor.

Influence of nanowire density on the shape and optical properties of ternary InGaAs nanowires.

We have synthesized ternary InGaAs nanowires on (111)B GaAs surfaces by metal-organic chemical vapor deposition. Au colloidal nanoparticles were employed to catalyze nanowire growth. We observed the strong influence of nanowire density on nanowire height, tapering, and base shape specific to the nanowires with high In composition. This dependency was attributed to the large difference of diffusion length on (111)B surfaces between In and Ga reaction species, with In being the more mobile species. Energy dispersive X-ray spectroscopy analysis together with high-resolution electron microscopy study of individual InGaAs nanowires shows large In/Ga compositional variation along the nanowire supporting the present diffusion model. Photoluminescence spectra exhibit a red shift with decreasing nanowire density due to the higher degree of In incorporation in more sparsely distributed InGaAs nanowires.

Electroluminescence analysis and simulation of the effects of injection and temperature on carrier distribution in InGaN-based light-emitting diodes with color-coded quantum wells

This paper reports on an extensive analysis of the electroluminescence characteristics of InGaN-based LEDs with color-coded structure, i.e., with a triple quantum well structure in which each quantum well has a different indium content. The analysis is based on combined electroluminescence measurements and two-dimensional simulations, carried out at different current and temperature levels. Results indicate that (i) the efficiency of each of the quantum wells strongly depends on device operating conditions (current and temperature); (ii) at low current and temperature levels, only the quantum well closer to the p-side has a significant emission; (iii) emission from the other quantum wells is favored at high current levels. The role of carrier injection, hole mobility, carrier density and non-radiative recombination in determining the relative intensity of the quantum wells is discussed in the text. © 2013 The Japan Society of Applied Physics.

First-principles energetics of water clusters and ice: a many-body analysis.

Standard forms of density-functional theory (DFT) have good predictive power for many materials, but are not yet fully satisfactory for cluster, solid, and liquid forms of water. Recent work has stressed the importance of DFT errors in describing dispersion, but we note that errors in other parts of the energy may also contribute. We obtain information about the nature of DFT errors by using a many-body separation of the total energy into its 1-body, 2-body, and beyond-2-body components to analyze the deficiencies of the popular PBE and BLYP approximations for the energetics of water clusters and ice structures. The errors of these approximations are computed by using accurate benchmark energies from the coupled-cluster technique of molecular quantum chemistry and from quantum Monte Carlo calculations. The systems studied are isomers of the water hexamer cluster, the crystal structures Ih, II, XV, and VIII of ice, and two clusters extracted from ice VIII. For the binding energies of these systems, we use the machine-learning technique of Gaussian Approximation Potentials to correct successively for 1-body and 2-body errors of the DFT approximations. We find that even after correction for these errors, substantial beyond-2-body errors remain. The characteristics of the 2-body and beyond-2-body errors of PBE are completely different from those of BLYP, but the errors of both approximations disfavor the close approach of non-hydrogen-bonded monomers. We note the possible relevance of our findings to the understanding of liquid water.

Study of crystallinity and thermomechanical analysis of annealed poly(ethylene terephthalate) films

The objective of this article was the determination of the degree of crystallinity of a series of heat-set poly(ethylene terephthalate) (PET) films and their study by thermomechanical analysis (TMA) in order to elucidate a peculiar behaviour that takes place around the glass transition region. For this purpose, amorphous cast Mylar films from DuPont were annealed at 115 °C for various periods of time. Four methods were used to study the crystallinity of the samples prepared: differential scanning calorimetry (DSC), density measurements (DM), wide-angle X-ray diffraction (WAXD), and Fourier transform infrared spectroscopy (FT-IR). From the results obtained, the following conclusions are drawn: amorphous PET Mylar films can be crystallized in a degree of about up to 30% after thermal treatment for 30 min (cold crystallization) above glass transition temperature. When these semicrystalline samples are subjected to TMA, they show a two step penetration of the probe into them, which decreases with the increase of the degree of crystallinity. The first step of penetration was attributed to the shrinkage of the amorphous or semicrystalline sample, which takes place on the glass transition temperature, while the second step was attributed to the continuous softening of the sample, and the reorganization of the matter which takes place on heating run due to cold crystallization. © 2008 Elsevier Ltd. All rights reserved.

A bottom-up energy analysis across a diverse urban building portfolio: Retrofits for the buildings at the Royal Botanic Gardens, Kew, UK

A methodology for the analysis of building energy retrofits has been developed for a diverse set of buildings at the Royal Botanic Gardens (RBG), Kew in southwest London, UK. The methodology requires selection of appropriate building simulation tools dependent on the nature of the principal energy demand. This has involved the development of a stand-alone model to simulate the heat flow in botanical glasshouses, as well as stochastic simulation of electricity demand for buildings with high equipment density and occupancy-led operation. Application of the methodology to the buildings at RBG Kew illustrates the potential reduction in energy consumption at the building scale achievable from the application of retrofit measures deemed appropriate for heritage buildings and the potential benefit to be gained from onsite generation and supply of energy. © 2014 Elsevier Ltd.

Local strain rate and curvature dependences of scalar dissipation rate transport in turbulent premixed flames: A direct numerical simulation analysis

The statistical behaviours of the instantaneous scalar dissipation rate Nc of reaction progress variable c in turbulent premixed flames have been analysed based on three-dimensional direct numerical simulation data of freely propagating statistically planar flame and V-flame configurations with different turbulent Reynolds number Ret. The statistical behaviours of N c and different terms of its transport equation for planar and V-flames are found to be qualitatively similar. The mean contribution of the density-variation term T1 is positive, whereas the molecular dissipation term (-D2) acts as a leading order sink. The mean contribution of the strain rate term T2 is predominantly negative for the cases considered here. The mean reaction rate contribution T3 is positive (negative) towards the unburned (burned) gas side of the flame, whereas the mean contribution of the diffusivity gradient term (D) assumes negative (positive) values towards the unburned (burned) gas side. The local statistical behaviours of Nc, T1, T2, T 3, (-D2), and f(D) have been analysed in terms of their marginal probability density functions (pdfs) and their joint pdfs with local tangential strain rate aT and curvature km. Detailed physical explanations have been provided for the observed behaviour. © 2014 Y. Gao et al.

Analysis of lateral current spreading in solar cell devices by spatially-resolved electroluminescence

Spatially-resolved electroluminescence (EL) images from solar cells contain information of local current distribution. By theoretical analysis of the EL intensity distribution, the current density distribution under a certain current bias and the sheet resistance can be obtained quantitatively. Two-dimensional numerical simulation of the current density distribution is employed to a GaInP cell, which agrees very well with the experimental results. A reciprocity theorem for current spreading is found and used to interpret the EL images from the viewpoint of current extraction. The optimization of front electrodes is discussed based on the results. (C) 2010 American Institute of Physics. [doi:10.1063/1.3431390]

Performance analysis of very-small-aperture lasers

The fabrication of very-small-aperture lasers is demonstrated, and their performance is analyzed. Because of strong optical feedback caused by a gold film on the front facet of the laser, its behavior changes: The threshold current decreases, the density of light inside the laser diode and the redshift effect of the spectra are enhanced, and the laser diode's lifetime is shorter than that of common laser diodes with large driving current. (c) 2005 Optical Society of America

Numerical and theoretical analysis of the crosstalk in linear optical amplifiers

The dynamic characteristics, including the crosstalk and relaxation oscillation, of linear optical amplifiers (LOAs) are investigated by small-signal analysis under an averaging carrier density approximation and compared with the results of numerical simulation. The good agreement between the numerical simulation and the small-signal analysis indicated the averaging carrier density is an appropriate approximation for analyzing LOAs. Theoretical analyzes also show that the dynamic properties of the vertical laser fields dominate the dynamic performance of LOAs. Based on the small-signal analysis, a concise equation for the crosstalk under high bit rate was derived, which can be applied to measure the differential gain of LOAs.

Optical analysis of dislocation-related physical processes in GaN-based epilayers

In this paper, recent progresses in optical analysis of dislocation-related physical properties in GaN-based epilayers are surveyed with a brief review. The influence of dislocations on both near-band edge emission and yellow luminescence (YL) is examined either in a statistical way as a function of dislocation density or focused on individual dislocation lines with a high spatial resolution. Threading dislocations may introduce non-radiative recombination centers and enhance YL, but their effects are affected by the structural and chemical environment. The minority carrier diffusion length may be dependent on either dislocation density or impurity doping as confirmed by the result of photovoltaic spectra. The in situ optical monitoring of the strain evolution process is employed during GaN heteroepitaxy using an AIN interlayer. A typical transition of strain from compression to tension is observed and its correlation with the reduction and inclination of threading dislocation lines is revealed. (c) 2007 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Self-consistent analysis of double-delta-doped InAlAs/InGaAs/InP HEMTs

We have carried out a theoretical study of double-delta-doped InAlAs/InGaAs/InP high electron mobility transistor (HEMT) by means of the finite differential method. The electronic states in the quantum well of the HEMT are calculated self-consistently. Instead of boundary conditions, initial conditions are used to solve the Poisson equation. The concentration of two-dimensional electron gas (2DEG) and its distribution in the HEMT have been obtained. By changing the doping density of upper and lower impurity layers we find that the 2DEG concentration confined in the channel is greatly affected by these two doping layers. But the electrons depleted by the Schottky contact are hardly affected by the lower impurity layer. It is only related to the doping density of upper impurity layer. This means that we can deal with the doping concentrations of the two impurity layers and optimize them separately. Considering the sheet concentration and the mobility of the electrons in the channel, the optimized doping densities are found to be 5 x 10(12) and 3 x 10(12) cm(-2) for the upper and lower impurity layers, respectively, in the double-delta-doped InAlAs/InGaAs/InP HEMTs.

Theoretical analysis about the influence of channel layer thickness on the 2D electron gas and its distribution in InP-based high-electron-mobility transistors

The principle of high-electron-mobility transistor (HEMT) and the property of two-dimensional electron gas (2DEG) have been analyzed theoretically. The concentration and distribution of 2DEG in various channel layers are calculated by numerical method. Variation of 2DEG concentration in different subband of the quantum well is discussed in detail. Calculated results show that sheet electron concentration of 2DEG in the channel is affected slightly by the thickness of the channel. But the proportion of electrons inhabited in different subbands can be affected by the thickness of the channel. When the size of channel lies between 20-25 nm, the number of electrons occupying the second subband reaches the maximum. This result can be used in parameter design of materials and devices.