Structure Prediction and Mechanical Properties of Silicon Hexaboride on Ab Initio Level

Silicon borides represent very appealing industrial materials for research owing to their remarkable features, and, together with other boride and carbide-based materials, have very wide applications. Various Si–B phases have been investigated in the past, however a limited number of studies have been done on the pristine SiB6 compound. Structure prediction using a data mining ab initio approach has been performed in pure silicon hexaboride. Several novel structures, for which there are no previous experimental or theoretical data, have been discovered. Each of the structure candidates were locally optimized on the DFT level, employing the LDA-PZ and the GGA-PBE functional. Mechanical and elastic properties for each of the predicted and experimentally observed modifications have been investigated in great detail. In particular, the ductility/brittleness relationship, the character of the bonding, Young’s modulus E, bulk modulus B, and shear modulus K, including anisotropy, have been calculated and analyzed.

Electrochemical Preparation of Nano-Sized Silicon as a Lithium-Ion Battery Anode Material

Highly pure silicon is an important component in photovoltaic applications and has potential in battery technology. In this study, the electrochemical behavior of Si (IV) was discussed in a NaF−LiF−Na2SiO3−SiO2 electrolyte at 750 °C , and lithium-ion battery performance with electrodeposited silicon powder as anode material were investigated. The cyclic voltammograms illustrated that the reduction of Si(IV) on an Ag electrode followed an irreversible two-step, two-electron process: Si(IV) → Si(II) and Si(II) → Si(0). Both reduction steps involved diffusion control, and the diffusion coefficients were 1.18 and 1.22 × 10−6 cm2/s, respectively. Nanoscale spherical silicon was deposited between potentials of −1.0 to −1.6 V (vs. Pt) with support of X-ray diffraction patterns, Raman spectra, and scanning electron microscopy analysis. Combining the fabricated silicon with carbon, a Si@C composite anode material for lithium-ion batteries was prepared, and its specific capacity reached 1260 mAh/g. Notably, a capacity of 200 mAh/g was maintained over 100 cycles.

Thermal structuring of metal-semiconductor core fibres: toward optoelectronic device fabrication

Combining metal and semiconducting components in the core of a glass-clad fibre brings new breadth to the range of structures that can be fabricated using localized thermal gradients. Both axial and lateral structuring of fibres drawn withm ultiple components is demonstrated, as well as the introduction, segregation and chemical reaction of metal components within an initially pure silicon core. Gold and tin longitudinal electrodes fabrication, segregation of GaSb and Si in an initially inhomogeneous fiber into parallel axial layers and Al doping of a GaSb core were demonstrated. Gold was introduced into Si fibers to purify the core or weld an exposed core to a Si wafer. Ga and Sb introduced from opposite ends of a silicon fibre reacted to form III-V GaSb within the Group IV Si host, as confirmed by structural and chemical analysis and room temperature photoluminescence.

Optimal Synthesis and Application of a Si–Ti–Al Ternary Alloy as an Anode Material for Lithium-Ion Batteries

The development of novel anode materials for high energy density is required. Alloying Si with other metals is a promising approach to utilize the high capacity of Si. In this work, we optimized the composition of a Si–Ti–Al ternary alloy to achieve excellent electrochemical performance in terms of capacity, cyclability, and rate capability. The detailed internal structures of the alloys were characterized through their atomic compositions and diffraction patterns. The lithiation process of the alloy was monitored using real-time scanning electron microscopy, revealing that the mechanical stability of the optimized alloy was strongly enhanced compared to that of the pure silicon material.

Oxygen K-edge X-ray absorption spectra of liquids with minimization of window contamination

Oxygen K-edge X-ray absorption spectroscopy is used routinely to study a range of solid materials. However, liquid samples are studied less frequently at the oxygen K-edge due to the combined challenges of high-vacuum conditions and oxygen contamination of window materials. A modular sample holder design with a twist-seal sample containment system that provides a simple method to encapsulate liquid samples under high-vacuum conditions is presented. This work shows that pure silicon nitride windows have lower oxygen contamination than both diamond- and silicon-rich nitride windows, that the levels of oxygen contamination are related to the age of the windows, and provides a protocol for minimizing the background oxygen contamination. Acid-washed 100 nm-thick silicon nitride windows were found to give good quality oxygen K-edge data on dilute liquid samples.

Low-Voltage GaN FETs in Motor Control Application; Issues and Advantages: A Review

The efficiency and power density improvement of power switching converters play a crucial role in energy conversion. In the field of motor control, this requires an increase in the converter switching frequency together with a reduction in the switching legs’ dead time. This target turns out to be complex when using pure silicon switch technologies. Gallium Nitride (GaN) devices have appeared in the switching device arena in recent years and feature much more favorable static and dynamic characteristics compared to pure silicon devices. In the field of motion control, there is a growing use of GaN devices, especially in low voltage applications. This paper provides guidelines for designers on the optimal use of GaN FETs in motor control applications, identifying the advantages and discussing the main issues. In this work, primarily an experimental evaluation of GaN FETs in a low voltage electrical drive is carried out. The experimental investigation is obtained through two different experimental boards to highlight the switching legs’ behavior in several operative conditions and different implementations. In this evaluative approach, the main GaN FETs’ technological aspects and issues are recalled and consequently linked to motion control requirements. The device’s fast switching transients combined with reduced direct resistance contribute to decreased power losses. Thus, in GaN FETs, a high switching frequency with a strong decrease in dead time is achievable. The reduced dead time impact on power loss management and improvement of output waveforms quality is analyzed and discussed in this paper. Furthermore, input filter capacitor design matters correlated with increasing switching frequency are pointed out. Finally, the voltage transients slope effect (dv/dt) is considered and correlated with low voltage motor drives requirements.

Temperature monitoring through nanoparticle-activated proton relaxation for magnetic resonance imaging application

An effect of temperature on the proton relaxation times in aqueous suspensions of solid-state nanoparticles (NPs) is comparatively investigated for the NPs’ composition varied from pure silicon (Si) with natural isotope content to Si with iron impurities as well as for Si NPs enriched with Si-29 isotope. For all types of the investigated NPs both the longitudinal and transverse relaxation times become shorter compared with that for pure water because of the interaction of electron spin centers in those NPs with nuclear spins of the protons in water molecules. The obtained results allow us to evaluate the temperature sensitivity of NP-based systems for their biomedical applications in magnetic resonance imaging (MRI).

3-D TCAD Monte Carlo Device Simulator: State-of-the-art FinFET Simulation

This work presents a comprehensive description of an in-house 3D Monte Carlo device simulator for physical mod-eling of FinFETs. The simulator was developed to consider var-iability effects properly and to be able to study deeply scaled devices operating in the ballistic and quasi-ballistic regimes. The impact of random dopants and trapped charges in the die-lectric is considered by treating electron-electron and electron-ion interactions in real-space. Metal gate granularity is in-cluded through the gate work function variation. The capability to evaluate these effects in nanometer 3D devices makes the pre-sented simulator unique, thus advancing the state-of-the-art. The phonon scattering mechanisms, used to model the transport of electrons in pure silicon material system, were validated by comparing simulated drift velocities with available experi-mental data. The proper behavior of the device simulator is dis-played in a series of studies of the electric potential in the device, the electron density, the carrier's energy and velocity, and the Id-Vg and Id-Vd curves.

Mechanical Behaviors of Si/CNT Core/Shell Nanocomposites under Tension: A Molecular Dynamics Analysis

The silicon/carbon nanotube (core/shell) nanocomposite electrode model is one of the most promising solutions to the problem of electrode pulverization in lithium-ion batteries. The purpose of this study is to analyze the mechanical behaviors of silicon/carbon nanotube nanocomposites via molecular dynamics computations. Fracture behaviors of the silicon/carbon nanotube nanocomposites subjected to tension were compared with those of pure silicon nanowires. Effective Young’s modulus values of the silicon/carbon nanotube nanocomposites were obtained from the stress and strain responses and compared with the asymptotic solution of continuum mechanics. The size effect on the failure behaviors of the silicon/carbon nanotube nanocomposites with a fixed longitudinal aspect ratio was further explored, where the carbon nanotube shell was found to influence the brittle-to-ductile transition behavior of silicon nanowires. We show that the mechanical reliability of brittle silicon nanowires can be significantly improved by encapsulating them with carbon nanotubes because the carbon nanotube shell demonstrates high load-bearing capacity under tension.